[{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1,2-Dierucoyl-sn-glycero-3-phosphocholine","exact_mass":897.719,"inchikey":"YAMUFBLWGFFICM-PTGWMXDISA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":898.737633,"smiles":"CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C","spectrum_id":"CCMSLIB00000479320","spectrum_index":0},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-Oleoyl-sn-glycero-3-phosphocholine","exact_mass":521.348,"inchikey":"YAMUFBLWGFFICM-PTGWMXDISA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":522.355006,"smiles":"CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C","spectrum_id":"CCMSLIB00000479565","spectrum_index":1},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-Palmitoyl-sn-glycero-3-phosphocholine","exact_mass":495.332,"inchikey":"ASWBNKHCZGQVJV-HSZRJFAPSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":496.342272,"smiles":"CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C","spectrum_id":"CCMSLIB00000479566","spectrum_index":2},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"1,2-Dierucoyl-sn-glycero-3-phosphocholine\"","exact_mass":897.719,"inchikey":"SDEURMLKLAEUAY-JFSPZUDSSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":898.737633,"smiles":"CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\\CCCCCCCC","spectrum_id":"CCMSLIB00000479567","spectrum_index":3},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"2,5-Dihydroxybenzoic acid\"","exact_mass":154.027,"inchikey":"WXTMDXOMEHJXQO-UHFFFAOYSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"DI-ESI","ionization":null,"precursor_mz":153.018224,"smiles":"O=C(O)c1cc(O)ccc1O","spectrum_id":"CCMSLIB00000479569","spectrum_index":4},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-Aminobenzoic acid","exact_mass":137.048,"inchikey":"ALYNCZNDIQEVRV-UHFFFAOYSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":138.055069,"smiles":"Nc1ccc(C(=O)O)cc1","spectrum_id":"CCMSLIB00000479570","spectrum_index":5},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-Cholesten-3-one","exact_mass":384.339,"inchikey":"NYOXRYYXRWJDKP-GYKMGIIDSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":385.350364,"smiles":"CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00000479571","spectrum_index":6},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Acetyl coenzyme A","exact_mass":809.126,"inchikey":"ZSLZBFCDCINBPY-ZSJPKINUSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":810.14,"smiles":"CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O","spectrum_id":"CCMSLIB00000479572","spectrum_index":7},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Adenine","exact_mass":135.054,"inchikey":"GFFGJBXGBJISGV-UHFFFAOYSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"DI-ESI","ionization":null,"precursor_mz":134.04587,"smiles":"Nc1nc[nH]c2ncnc1-2","spectrum_id":"CCMSLIB00000479574","spectrum_index":8},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Adenosine 5_-monophosphate","exact_mass":347.063,"inchikey":"UDMBCSSLTHHNCD-KQYNXXCUSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":348.074727,"smiles":"Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000479575","spectrum_index":9},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Adenosine 5_-diphosphate","exact_mass":427.029,"inchikey":"XTWYTFMLZFPYCI-KQYNXXCUSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":428.042139,"smiles":"Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000479576","spectrum_index":10},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Adenosine","exact_mass":267.097,"inchikey":"OIRDTQYFTABQOQ-KQYNXXCUSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":268.107321,"smiles":"Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000479577","spectrum_index":11},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Alanine","exact_mass":89.0477,"inchikey":"QNAYBMKLOCPYGJ-REOHCLBHSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":90.06,"smiles":"C[C@H](N)C(=O)O","spectrum_id":"CCMSLIB00000479578","spectrum_index":12},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Arachidic acid","exact_mass":312.303,"inchikey":"VKOBVWXKNCXXDE-UHFFFAOYSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"DI-ESI","ionization":null,"precursor_mz":311.29,"smiles":"CCCCCCCCCCCCCCCCCCCC(=O)O","spectrum_id":"CCMSLIB00000479579","spectrum_index":13},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Arachidonic acid","exact_mass":304.24,"inchikey":"YZXBAPSDXZZRGB-DOFZRALJSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"DI-ESI","ionization":null,"precursor_mz":303.232471,"smiles":"CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O","spectrum_id":"CCMSLIB00000479580","spectrum_index":14},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Arginine","exact_mass":174.112,"inchikey":"ODKSFYDXXFIFQN-BYPYZUCNSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":175.118984,"smiles":"N=C(N)NCCC[C@H](N)C(=O)O","spectrum_id":"CCMSLIB00000479581","spectrum_index":15},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ascorbic acid","exact_mass":176.032,"inchikey":"CIWBSHSKHKDKBQ-JLAZNSOCSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"DI-ESI","ionization":null,"precursor_mz":175.023855,"smiles":"O=C1O[C@H]([C@@H](O)CO)C(O)=C1O","spectrum_id":"CCMSLIB00000479607","spectrum_index":16},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Aspartic acid","exact_mass":133.038,"inchikey":"CKLJMWTZIZZHCS-REOHCLBHSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":134.04,"smiles":"N[C@@H](CC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00000479608","spectrum_index":17},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Biotin","exact_mass":244.088,"inchikey":"YBJHBAHKTGYVGT-ZKWXMUAHSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":245.097869,"smiles":"O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@@H]21","spectrum_id":"CCMSLIB00000479609","spectrum_index":18},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Citric acid","exact_mass":192.027,"inchikey":"KRKNYBCHXYNGOX-UHFFFAOYSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"DI-ESI","ionization":null,"precursor_mz":191.018984,"smiles":"O=C(O)CC(O)(CC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00000479610","spectrum_index":19},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cysteine","exact_mass":121.02,"inchikey":"XUJNEKJLAYXESH-REOHCLBHSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":122.03,"smiles":"N[C@@H](CS)C(=O)O","spectrum_id":"CCMSLIB00000479611","spectrum_index":20},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cytidine 5_-triphosphate","exact_mass":482.985,"inchikey":"NFQMDTRPCFJJND-WFIJOQBCSA-L","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":483.99,"smiles":"N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)([O-])O)[C@@H](O)[C@H]2O)c([O-])n1.[Na+].[Na+]","spectrum_id":"CCMSLIB00000479612","spectrum_index":21},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cytidine 5_-diphosphate","exact_mass":403.018,"inchikey":"ZWIADYZPOWUWEW-XVFCMESISA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":404.03034,"smiles":"N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1","spectrum_id":"CCMSLIB00000479613","spectrum_index":22},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Cytidine","exact_mass":243.086,"inchikey":"UHDGCWIWMRVCDJ-XVFCMESISA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":244.095301,"smiles":"N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)n1","spectrum_id":"CCMSLIB00000479614","spectrum_index":23},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Desmosterol","exact_mass":384.339,"inchikey":"AVSXSVCZWQODGV-DPAQBDIFSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":385.350364,"smiles":"CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C","spectrum_id":"CCMSLIB00000479615","spectrum_index":24},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Dihydrosphingosine","exact_mass":301.298,"inchikey":"OTKJDMGTUTTYMP-ZWKOTPCHSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":302.308838,"smiles":"CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO","spectrum_id":"CCMSLIB00000479616","spectrum_index":25},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Elaidic acid","exact_mass":282.256,"inchikey":"ZQPPMHVWECSIRJ-MDZDMXLPSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"DI-ESI","ionization":null,"precursor_mz":281.248144,"smiles":"CCCCCCCC/C=C/CCCCCCCC(=O)O","spectrum_id":"CCMSLIB00000479617","spectrum_index":26},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Folic acid","exact_mass":441.14,"inchikey":"OVBPIULPVIDEAO-LBPRGKRZSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":442.152634,"smiles":"N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1","spectrum_id":"CCMSLIB00000479618","spectrum_index":27},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fructose","exact_mass":180.063,"inchikey":"BJHIKXHVCXFQLS-UYFOZJQFSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"DI-ESI","ionization":null,"precursor_mz":179.055346,"smiles":"O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO","spectrum_id":"CCMSLIB00000479619","spectrum_index":28},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Fumaric acid","exact_mass":116.011,"inchikey":"VZCYOOQTPOCHFL-OWOJBTEDSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"DI-ESI","ionization":null,"precursor_mz":115.002166,"smiles":"O=C(O)/C=C/C(=O)O","spectrum_id":"CCMSLIB00000479620","spectrum_index":29},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Galactose","exact_mass":180.063,"inchikey":"WQZGKKKJIJFFOK-SVZMEOIVSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"DI-ESI","ionization":null,"precursor_mz":179.055233,"smiles":"OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000479621","spectrum_index":30},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glucose","exact_mass":180.063,"inchikey":"WQZGKKKJIJFFOK-GASJEMHNSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"DI-ESI","ionization":null,"precursor_mz":179.055185,"smiles":"OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000479622","spectrum_index":31},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glutamic acid","exact_mass":147.053,"inchikey":"WHUUTDBJXJRKMK-VKHMYHEASA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":148.060394,"smiles":"N[C@@H](CCC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00000479623","spectrum_index":32},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glutamine","exact_mass":146.069,"inchikey":"ZDXPYRJPNDTMRX-VKHMYHEASA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":147.076399,"smiles":"N=C(O)CC[C@H](N)C(=O)O","spectrum_id":"CCMSLIB00000479624","spectrum_index":33},{"adduct":"[M+NH3+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glyceryl tridecanoate","exact_mass":554.455,"inchikey":"LADGBHLMCUINGV-UHFFFAOYSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":572.494933,"smiles":"CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC","spectrum_id":"CCMSLIB00000479625","spectrum_index":34},{"adduct":"[M+NH3+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glyceryl trimyristate","exact_mass":722.642,"inchikey":"DUXYWXYOBMKGIN-UHFFFAOYSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":740.685294,"smiles":"CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC","spectrum_id":"CCMSLIB00000479695","spectrum_index":35},{"adduct":"[M+NH3+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glyceryl trioctanoate","exact_mass":470.361,"inchikey":"VLPFTAMPNXLGLX-UHFFFAOYSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":488.396886,"smiles":"CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC","spectrum_id":"CCMSLIB00000479696","spectrum_index":36},{"adduct":"[M+NH3+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glyceryl trioleate","exact_mass":884.783,"inchikey":"PHYFQTYBJUILEZ-IUPFWZBJSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":902.83,"smiles":"CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC","spectrum_id":"CCMSLIB00000479697","spectrum_index":37},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glycine","exact_mass":75.032,"inchikey":"DHMQDGOQFOQNFH-UHFFFAOYSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":76.04,"smiles":"NCC(=O)O","spectrum_id":"CCMSLIB00000479699","spectrum_index":38},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Glycocholic acid","exact_mass":465.309,"inchikey":"RFDAIACWWDREDC-FRVQLJSFSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":466.319548,"smiles":"C[C@H](CCC(O)=NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C","spectrum_id":"CCMSLIB00000479700","spectrum_index":39},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Guanine","exact_mass":151.049,"inchikey":"UYTPUPDQBNUYGX-UHFFFAOYSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":152.056826,"smiles":"N=c1nc(O)c2nc[nH]c2[nH]1","spectrum_id":"CCMSLIB00000479701","spectrum_index":40},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Guanosine 5_-diphosphate","exact_mass":443.024,"inchikey":"QGWNDRXFNXRZMB-UUOKFMHZSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":444.037079,"smiles":"N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1","spectrum_id":"CCMSLIB00000479702","spectrum_index":41},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Guanosine 5_-monophosphate","exact_mass":363.058,"inchikey":"RQFCJASXJCIDSX-UUOKFMHZSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":364.069899,"smiles":"N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1","spectrum_id":"CCMSLIB00000479703","spectrum_index":42},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Guanosine 5_-triphosphate","exact_mass":522.991,"inchikey":"XKMLYUALXHKNFT-UUOKFMHZSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"DI-ESI","ionization":null,"precursor_mz":521.983995,"smiles":"N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1","spectrum_id":"CCMSLIB00000479704","spectrum_index":43},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Guanosine","exact_mass":283.092,"inchikey":"NYHBQMYGNKIUIF-UUOKFMHZSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":284.102665,"smiles":"N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1","spectrum_id":"CCMSLIB00000479705","spectrum_index":44},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Histidine","exact_mass":155.069,"inchikey":"HNDVDQJCIGZPNO-YFKPBYRVSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":156.08,"smiles":"N[C@@H](Cc1cnc[nH]1)C(=O)O","spectrum_id":"CCMSLIB00000479706","spectrum_index":45},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Isocitric acid","exact_mass":192.027,"inchikey":"ODBLHEXUDAPZAU-UHFFFAOYSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"DI-ESI","ionization":null,"precursor_mz":191.018966,"smiles":"O=C(O)CC(C(=O)O)C(O)C(=O)O","spectrum_id":"CCMSLIB00000479707","spectrum_index":46},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lactose","exact_mass":342.116,"inchikey":"GUBGYTABKSRVRQ-DCSYEGIMSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":343.127565,"smiles":"OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000479708","spectrum_index":47},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lignoceric acid","exact_mass":368.365,"inchikey":"QZZGJDVWLFXDLK-UHFFFAOYSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"DI-ESI","ionization":null,"precursor_mz":367.36,"smiles":"CCCCCCCCCCCCCCCCCCCCCCCC(=O)O","spectrum_id":"CCMSLIB00000479709","spectrum_index":48},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Linoleic acid","exact_mass":280.24,"inchikey":"OYHQOLUKZRVURQ-HZJYTTRNSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"DI-ESI","ionization":null,"precursor_mz":279.232466,"smiles":"CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O","spectrum_id":"CCMSLIB00000479710","spectrum_index":49},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Linolenic acid","exact_mass":278.225,"inchikey":"DTOSIQBPPRVQHS-PDBXOOCHSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"DI-ESI","ionization":null,"precursor_mz":277.216776,"smiles":"CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)O","spectrum_id":"CCMSLIB00000479711","spectrum_index":50},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Lysine","exact_mass":146.106,"inchikey":"KDXKERNSBIXSRK-YFKPBYRVSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":147.112872,"smiles":"NCCCC[C@H](N)C(=O)O","spectrum_id":"CCMSLIB00000479712","spectrum_index":51},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Mannose","exact_mass":180.063,"inchikey":"WQZGKKKJIJFFOK-QTVWNMPRSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"DI-ESI","ionization":null,"precursor_mz":179.055314,"smiles":"OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000479715","spectrum_index":52},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Methionine","exact_mass":149.051,"inchikey":"FFEARJCKVFRZRR-UHFFFAOYSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":150.06,"smiles":"CSCCC(N)C(=O)O","spectrum_id":"CCMSLIB00000479716","spectrum_index":53},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Monoolein","exact_mass":356.293,"inchikey":"RZRNAYUHWVFMIP-KTKRTIGZSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":357.30402,"smiles":"CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(O)CO","spectrum_id":"CCMSLIB00000479717","spectrum_index":54},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Myristic acid","exact_mass":228.209,"inchikey":"TUNFSRHWOTWDNC-UHFFFAOYSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"DI-ESI","ionization":null,"precursor_mz":227.2,"smiles":"CCCCCCCCCCCCCC(=O)O","spectrum_id":"CCMSLIB00000479718","spectrum_index":55},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nicotinamide","exact_mass":122.048,"inchikey":"DFPAKSUCGFBDDF-UHFFFAOYSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":123.06,"smiles":"N=C(O)c1cccnc1","spectrum_id":"CCMSLIB00000479720","spectrum_index":56},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Nicotinic acid","exact_mass":123.032,"inchikey":"PVNIIMVLHYAWGP-UHFFFAOYSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":124.04,"smiles":"O=C(O)c1cccnc1","spectrum_id":"CCMSLIB00000479721","spectrum_index":57},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Norleucine","exact_mass":131.095,"inchikey":"LRQKBLKVPFOOQJ-UHFFFAOYSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":132.102099,"smiles":"CCCCC(N)C(=O)O","spectrum_id":"CCMSLIB00000479722","spectrum_index":58},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Octanoic acid","exact_mass":144.115,"inchikey":"WWZKQHOCKIZLMA-UHFFFAOYSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"DI-ESI","ionization":null,"precursor_mz":143.106379,"smiles":"CCCCCCCC(=O)O","spectrum_id":"CCMSLIB00000479723","spectrum_index":59},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Palmitic acid","exact_mass":256.24,"inchikey":"IPCSVZSSVZVIGE-UHFFFAOYSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"DI-ESI","ionization":null,"precursor_mz":255.23,"smiles":"CCCCCCCCCCCCCCCC(=O)O","spectrum_id":"CCMSLIB00000479724","spectrum_index":60},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Palmitoleic acid","exact_mass":254.225,"inchikey":"SECPZKHBENQXJG-FPLPWBNLSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"DI-ESI","ionization":null,"precursor_mz":253.216614,"smiles":"CCCCCC/C=C\\CCCCCCCC(=O)O","spectrum_id":"CCMSLIB00000479725","spectrum_index":61},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pantothenic acid","exact_mass":219.111,"inchikey":"GHOKWGTUZJEAQD-ZETCQYMHSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":220.118979,"smiles":"CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)O","spectrum_id":"CCMSLIB00000479726","spectrum_index":62},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Petroselinic acid","exact_mass":282.256,"inchikey":"CNVZJPUDSLNTQU-SEYXRHQNSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"DI-ESI","ionization":null,"precursor_mz":281.248148,"smiles":"CCCCCCCCCCC/C=C\\CCCCC(=O)O","spectrum_id":"CCMSLIB00000479727","spectrum_index":63},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Phenylalanine","exact_mass":165.079,"inchikey":"COLNVLDHVKWLRT-UHFFFAOYSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":166.09,"smiles":"NC(Cc1ccccc1)C(=O)O","spectrum_id":"CCMSLIB00000479728","spectrum_index":64},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Proline","exact_mass":115.063,"inchikey":"ONIBWKKTOPOVIA-BYPYZUCNSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":116.070782,"smiles":"O=C(O)[C@@H]1CCCN1","spectrum_id":"CCMSLIB00000479729","spectrum_index":65},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Pyruvate","exact_mass":88.016,"inchikey":"LCTONWCANYUPML-UHFFFAOYSA-M","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"DI-ESI","ionization":null,"precursor_mz":87.01,"smiles":"CC(=O)C(=O)[O-]","spectrum_id":"CCMSLIB00000479733","spectrum_index":66},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Ribitol","exact_mass":152.068,"inchikey":"HEBKCHPVOIAQTA-UHFFFAOYSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"DI-ESI","ionization":null,"precursor_mz":151.060078,"smiles":"OCC(O)C(O)C(O)CO","spectrum_id":"CCMSLIB00000479734","spectrum_index":67},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Riboflavin","exact_mass":376.138,"inchikey":"AUNGANRZJHBGPY-SCRDCRAPSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":377.150123,"smiles":"Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C","spectrum_id":"CCMSLIB00000479735","spectrum_index":68},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Serine","exact_mass":105.043,"inchikey":"MTCFGRXMJLQNBG-REOHCLBHSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":106.05,"smiles":"N[C@@H](CO)C(=O)O","spectrum_id":"CCMSLIB00000479736","spectrum_index":69},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sphingosine","exact_mass":299.282,"inchikey":"WWUZIQQURGPMPG-KRWOKUGFSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":300.292962,"smiles":"CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO","spectrum_id":"CCMSLIB00000479737","spectrum_index":70},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Succinic acid","exact_mass":118.027,"inchikey":"KDYFGRWQOYBRFD-UHFFFAOYSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"DI-ESI","ionization":null,"precursor_mz":117.017899,"smiles":"O=C(O)CCC(=O)O","spectrum_id":"CCMSLIB00000479738","spectrum_index":71},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Sucrose","exact_mass":342.116,"inchikey":"CZMRCDWAGMRECN-UGDNZRGBSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":343.127648,"smiles":"OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000479739","spectrum_index":72},{"adduct":"[M]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Thiamine","exact_mass":265.112,"inchikey":"JZRWCGZRTZMZEH-UHFFFAOYSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":265.11519,"smiles":"Cc1ncc(C[n+]2csc(CCO)c2C)c(=N)[nH]1","spectrum_id":"CCMSLIB00000479740","spectrum_index":73},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Threonine","exact_mass":119.058,"inchikey":"AYFVYJQAPQTCCC-GBXIJSLDSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":120.065737,"smiles":"C[C@@H](O)[C@H](N)C(=O)O","spectrum_id":"CCMSLIB00000479741","spectrum_index":74},{"adduct":"[M+NH3+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tributyrin","exact_mass":302.173,"inchikey":"UYXTWWCETRIEDR-UHFFFAOYSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":320.210137,"smiles":"CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC","spectrum_id":"CCMSLIB00000479743","spectrum_index":75},{"adduct":"[M+NH3+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tricaprin","exact_mass":554.455,"inchikey":"LADGBHLMCUINGV-UHFFFAOYSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":572.495245,"smiles":"CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC","spectrum_id":"CCMSLIB00000479744","spectrum_index":76},{"adduct":"[M+NH3+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tricaprylin","exact_mass":470.361,"inchikey":"PVNIQBQSYATKKL-UHFFFAOYSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":488.397021,"smiles":"CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC","spectrum_id":"CCMSLIB00000479745","spectrum_index":77},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tryptophan","exact_mass":204.09,"inchikey":"QIVBCDIJIAJPQS-VIFPVBQESA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":205.097735,"smiles":"N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O","spectrum_id":"CCMSLIB00000479746","spectrum_index":78},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Tyrosine","exact_mass":181.074,"inchikey":"OUYCCCASQSFEME-QMMMGPOBSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":182.081241,"smiles":"N[C@@H](Cc1ccc(O)cc1)C(=O)O","spectrum_id":"CCMSLIB00000479747","spectrum_index":79},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Uridine 5_-monophosphate","exact_mass":324.036,"inchikey":"DJJCXFVJDGTHFX-XVFCMESISA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":325.047216,"smiles":"O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000479749","spectrum_index":80},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Uridine 5_-triphosphate","exact_mass":483.969,"inchikey":"PGAVKCOVUIYSFO-XVFCMESISA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"DI-ESI","ionization":null,"precursor_mz":482.961661,"smiles":"O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000479750","spectrum_index":81},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Uridine 5_-(trihydrogen diphosphate)","exact_mass":404.002,"inchikey":"XCCTYIAWTASOJW-XVFCMESISA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":405.014274,"smiles":"O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000479751","spectrum_index":82},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Uridine","exact_mass":244.07,"inchikey":"DRTQHJPVMGBUCF-XVFCMESISA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":245.07923,"smiles":"O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O","spectrum_id":"CCMSLIB00000479752","spectrum_index":83},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Valine","exact_mass":117.079,"inchikey":"KZSNJWFQEVHDMF-BYPYZUCNSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"DI-ESI","ionization":null,"precursor_mz":118.086495,"smiles":"CC(C)[C@H](N)C(=O)O","spectrum_id":"CCMSLIB00000479753","spectrum_index":84},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"Xanthine","exact_mass":152.033,"inchikey":"LRFVTYWOQMYALW-UHFFFAOYSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"DI-ESI","ionization":null,"precursor_mz":151.024869,"smiles":"Oc1nc(O)c2nc[nH]c2n1","spectrum_id":"CCMSLIB00000479754","spectrum_index":85},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HYPOTAURINE","exact_mass":109.02,"inchikey":"VVIUBCNYACGLLV-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":110.027351,"smiles":"C(CS(=O)O)N","spectrum_id":"CCMSLIB00000577883","spectrum_index":86},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-THREONINE","exact_mass":119.058,"inchikey":"AYFVYJQAPQTCCC-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":120.065785,"smiles":"O=C(O)C(N)C(O)C","spectrum_id":"CCMSLIB00000577884","spectrum_index":87},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PURINE","exact_mass":120.044,"inchikey":"KDCGOANMDULRCW-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":121.050894,"smiles":"C1=C2C(=NC=N1)N=CN2","spectrum_id":"CCMSLIB00000577885","spectrum_index":88},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-ACETYLNEURAMINATE","exact_mass":309.106,"inchikey":"SQVRNKJHWKZAKO-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":310.113141,"smiles":"CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O","spectrum_id":"CCMSLIB00000577886","spectrum_index":89},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-KYNURENINE","exact_mass":208.085,"inchikey":"YGPSJZOEDVAXAB-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":209.091928,"smiles":"C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N","spectrum_id":"CCMSLIB00000577887","spectrum_index":90},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PYRIMIDINE","exact_mass":80.0375,"inchikey":"CZPWVGJYEJSRLH-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":81.05,"smiles":"n1cccnc1","spectrum_id":"CCMSLIB00000577888","spectrum_index":91},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-METHIONINE","exact_mass":149.051,"inchikey":"FFEARJCKVFRZRR-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":150.058031,"smiles":"CSCCC(C(=O)O)N","spectrum_id":"CCMSLIB00000577893","spectrum_index":92},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ADENINE","exact_mass":135.055,"inchikey":"GFFGJBXGBJISGV-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":136.061435,"smiles":"C1=NC2=C(N1)C(=NC=N2)N","spectrum_id":"CCMSLIB00000577894","spectrum_index":93},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5'-METHYLTHIOADENOSINE","exact_mass":297.09,"inchikey":"WUUGFSXJNOTRMR-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":298.096476,"smiles":"CSCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O","spectrum_id":"CCMSLIB00000577895","spectrum_index":94},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-ALANINE","exact_mass":89.0477,"inchikey":"QNAYBMKLOCPYGJ-UWTATZPHSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":90.055381,"smiles":"C(=O)([C@@H](C)N)O","spectrum_id":"CCMSLIB00000577896","spectrum_index":95},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-TRYPTOPHAN","exact_mass":204.09,"inchikey":"QIVBCDIJIAJPQS-SECBINFHSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":205.097008,"smiles":"c1cccc2c1c(c[nH]2)C[C@@H](N)C(=O)O","spectrum_id":"CCMSLIB00000577897","spectrum_index":96},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-PROLINE","exact_mass":115.063,"inchikey":"ONIBWKKTOPOVIA-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":116.070688,"smiles":"O=C(O)C1NCCC1","spectrum_id":"CCMSLIB00000577898","spectrum_index":97},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NICOTINAMIDE","exact_mass":122.048,"inchikey":"DFPAKSUCGFBDDF-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":123.055341,"smiles":"C1=CC(=CN=C1)C(=O)N","spectrum_id":"CCMSLIB00000577900","spectrum_index":98},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-PHENYLALANINE","exact_mass":165.079,"inchikey":"COLNVLDHVKWLRT-QMMMGPOBSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":166.086013,"smiles":"c1(C[C@@H](C(=O)O)N)ccccc1","spectrum_id":"CCMSLIB00000577901","spectrum_index":99},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-ASPARTATE","exact_mass":133.038,"inchikey":"CKLJMWTZIZZHCS-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":134.044748,"smiles":"C(C(C(=O)O)N)C(=O)O","spectrum_id":"CCMSLIB00000577902","spectrum_index":100},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HYPOXANTHINE","exact_mass":136.039,"inchikey":"FDGQSTZJBFJUBT-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":137.045528,"smiles":"C1=NC2=C(N1)C(=O)N=CN2","spectrum_id":"CCMSLIB00000577903","spectrum_index":101},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CREATINE","exact_mass":131.069,"inchikey":"CVSVTCORWBXHQV-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":132.076599,"smiles":"CN(CC(=O)O)C(=N)N","spectrum_id":"CCMSLIB00000577904","spectrum_index":102},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"3,4-DIHYDROXY-L-PHENYLALANINE\"","exact_mass":197.069,"inchikey":"WTDRDQBEARUVNC-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":198.075841,"smiles":"C1=CC(=C(C=C1CC(C(=O)O)N)O)O","spectrum_id":"CCMSLIB00000577905","spectrum_index":103},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GUANOSINE","exact_mass":283.092,"inchikey":"NYHBQMYGNKIUIF-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":284.09846,"smiles":"C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=NC2=O)N","spectrum_id":"CCMSLIB00000577906","spectrum_index":104},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-LYSINE","exact_mass":146.106,"inchikey":"KDXKERNSBIXSRK-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":147.112572,"smiles":"O=C(O)C(N)CCCCN","spectrum_id":"CCMSLIB00000577908","spectrum_index":105},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-TYROSINE","exact_mass":181.074,"inchikey":"OUYCCCASQSFEME-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":182.081121,"smiles":"O=C(O)C(N)Cc1ccc(O)cc1","spectrum_id":"CCMSLIB00000577909","spectrum_index":106},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-ASPARAGINE","exact_mass":132.053,"inchikey":"DCXYFEDJOCDNAF-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":133.060719,"smiles":"O=C(N)CC(N)C(=O)O","spectrum_id":"CCMSLIB00000577910","spectrum_index":107},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-VALINE","exact_mass":117.079,"inchikey":"KZSNJWFQEVHDMF-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":118.086292,"smiles":"O=C(O)C(N)C(C)C","spectrum_id":"CCMSLIB00000577911","spectrum_index":108},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GUANINE","exact_mass":151.049,"inchikey":"UYTPUPDQBNUYGX-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":152.070477,"smiles":"C1=NC2=C(N1)C(=O)N=C(N2)N","spectrum_id":"CCMSLIB00000577912","spectrum_index":109},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HOMOSERINE","exact_mass":119.058,"inchikey":"UKAUYVFTDYCKQA-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":120.06566,"smiles":"C(CO)C(C(=O)O)N","spectrum_id":"CCMSLIB00000577913","spectrum_index":110},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PYRIDOXINE","exact_mass":169.074,"inchikey":"LXNHXLLTXMVWPM-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":170.08072,"smiles":"CC1=NC=C(C(=C1O)CO)CO","spectrum_id":"CCMSLIB00000577914","spectrum_index":111},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DAMP","exact_mass":331.068,"inchikey":"KHWCHTKSEGGWEX-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":332.075444,"smiles":"C1C(C(OC1N2C=NC3=C2N=CN=C3N)COP(=O)(O)O)O","spectrum_id":"CCMSLIB00000577915","spectrum_index":112},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DIETHANOLAMINE","exact_mass":105.079,"inchikey":"ZBCBWPMODOFKDW-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":106.086385,"smiles":"C(CO)NCCO","spectrum_id":"CCMSLIB00000577916","spectrum_index":113},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-AMINOISOBUTANOATE","exact_mass":103.063,"inchikey":"QCHPKSFMDHPSNR-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":104.070861,"smiles":"CC(CN)C(=O)O","spectrum_id":"CCMSLIB00000577917","spectrum_index":114},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GUANIDINOACETATE","exact_mass":117.054,"inchikey":"BPMFZUMJYQTVII-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":118.061078,"smiles":"C(C(=O)O)N=C(N)N","spectrum_id":"CCMSLIB00000577918","spectrum_index":115},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CREATININE","exact_mass":113.059,"inchikey":"DDRJAANPRJIHGJ-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":114.066114,"smiles":"CN1CC(=O)N=C1N","spectrum_id":"CCMSLIB00000577919","spectrum_index":116},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-ACETYL-D-TRYPTOPHAN","exact_mass":246.1,"inchikey":"DZTHIGRZJZPRDV-GFCCVEGCSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":247.107314,"smiles":"O=C([C@@H](Cc1c[nH]c2c1cccc2)NC(C)=O)O","spectrum_id":"CCMSLIB00000577920","spectrum_index":117},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-ACETYL-D-MANNOSAMINE","exact_mass":221.09,"inchikey":"OVRNDRQMDRJTHS-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":222.09675,"smiles":"CC(=O)NC1C(C(C(OC1O)CO)O)O","spectrum_id":"CCMSLIB00000577921","spectrum_index":118},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"LL-2,6-DIAMINOHEPTANEDIOATE\"","exact_mass":190.095,"inchikey":"GMKMEZVLHJARHF-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":191.102298,"smiles":"C(CC(C(=O)O)N)CC(C(=O)O)N","spectrum_id":"CCMSLIB00000577922","spectrum_index":119},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ALPHA-AMINOADIPATE","exact_mass":161.069,"inchikey":"OYIFNHCXNCRBQI-BYPYZUCNSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":162.075779,"smiles":"C(C[C@@H](C(=O)O)N)CC(=O)O","spectrum_id":"CCMSLIB00000577923","spectrum_index":120},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DEOXYCYTIDINE","exact_mass":227.091,"inchikey":"CKTSBUTUHBMZGZ-SHYZEUOFSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":228.097438,"smiles":"[C@@H]1(C[C@H](O)[C@@H](CO)O1)N2C(=O)N=C(N)C=C2","spectrum_id":"CCMSLIB00000577924","spectrum_index":121},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"THEOPHYLLINE","exact_mass":180.065,"inchikey":"ZFXYFBGIUFBOJW-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":181.071685,"smiles":"CN1C2=C(C(=O)N(C1=O)C)NC=N2","spectrum_id":"CCMSLIB00000577926","spectrum_index":122},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LEUCINE","exact_mass":131.095,"inchikey":"ROHFNLRQFUQHCH-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":132.101711,"smiles":"O=C(O)C(N)CC(C)C","spectrum_id":"CCMSLIB00000577927","spectrum_index":123},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BETAINE","exact_mass":117.079,"inchikey":"KWIUHFFTVRNATP-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":118.086202,"smiles":"C[N+](C)(C)CC(=O)[O-]","spectrum_id":"CCMSLIB00000577928","spectrum_index":124},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-TRYPTOPHAN","exact_mass":204.09,"inchikey":"QIVBCDIJIAJPQS-SECBINFHSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":205.096856,"smiles":"c1cccc2c1c(c[nH]2)C[C@@H](N)C(=O)O","spectrum_id":"CCMSLIB00000577929","spectrum_index":125},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-SULFINO-L-ALANINE","exact_mass":153.01,"inchikey":"ADVPTQAUNPRNPO-REOHCLBHSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":154.016525,"smiles":"[S](=O)(O)C[C@H](N)C(=O)O","spectrum_id":"CCMSLIB00000577930","spectrum_index":126},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"O-SUCCINYL-L-HOMOSERINE","exact_mass":219.074,"inchikey":"GNISQJGXJIDKDJ-YFKPBYRVSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":220.08122,"smiles":"O=C(O)CCC(=O)OCC[C@H](N)C(=O)O","spectrum_id":"CCMSLIB00000577931","spectrum_index":127},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-GLUCURONOLACTONE","exact_mass":176.032,"inchikey":"AEMOLEFTQBMNLQ-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":177.057513,"smiles":"C1(C(C(OC(C1O)O)C(=O)O)O)O","spectrum_id":"CCMSLIB00000577932","spectrum_index":128},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SELENOMETHIONINE","exact_mass":196.995,"inchikey":"RJFAYQIBOAGBLC-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":198.00251,"smiles":"C[Se]CCC(C(=O)O)N","spectrum_id":"CCMSLIB00000577934","spectrum_index":129},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-(+)-GLUCOSAMINE","exact_mass":179.079,"inchikey":"MSWZFWKMSRAUBD-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":180.086441,"smiles":"C(C1C(C(C(C(O1)O)N)O)O)O","spectrum_id":"CCMSLIB00000577935","spectrum_index":130},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PARAXANTHINE","exact_mass":180.065,"inchikey":"QUNWUDVFRNGTCO-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":181.071637,"smiles":"CN1C=NC2=C1C(=O)N(C(=O)N2)C","spectrum_id":"CCMSLIB00000577936","spectrum_index":131},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ADENOSINE 5'-DIPHOSPHATE","exact_mass":427.029,"inchikey":"XTWYTFMLZFPYCI-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.035576,"smiles":"C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O","spectrum_id":"CCMSLIB00000577937","spectrum_index":132},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N(PAI)-METHYL-L-HISTIDINE","exact_mass":169.085,"inchikey":"BRMWTNUJHUMWMS-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":170.092119,"smiles":"CN1C=C(N=C1)CC(C(=O)O)N","spectrum_id":"CCMSLIB00000577938","spectrum_index":133},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-PYRIDOXATE","exact_mass":183.053,"inchikey":"HXACOUQIXZGNBF-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":184.060209,"smiles":"CC1=NC=C(C(=C1O)C(=O)O)CO","spectrum_id":"CCMSLIB00000577940","spectrum_index":134},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-METHYLADENOSINE","exact_mass":281.112,"inchikey":"GFYLSDSUCHVORB-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":282.119097,"smiles":"CN1C=NC2=C(C1=N)N=CN2C3C(C(C(O3)CO)O)O","spectrum_id":"CCMSLIB00000577943","spectrum_index":135},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TRANS-4-HYDROXYPROLINE","exact_mass":131.058,"inchikey":"PMMYEEVYMWASQN-DMTCNVIQSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":132.065373,"smiles":"O=C(O)[C@H]1NC[C@H](O)C1","spectrum_id":"CCMSLIB00000577944","spectrum_index":136},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UROCANATE","exact_mass":138.043,"inchikey":"LOIYMIARKYCTBW-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":139.049862,"smiles":"C1=C(NC=N1)C=CC(=O)O","spectrum_id":"CCMSLIB00000577945","spectrum_index":137},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"KYNURENINE","exact_mass":208.085,"inchikey":"YGPSJZOEDVAXAB-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":209.091771,"smiles":"C1=CC=C(C(=C1)C(=O)CC(C(=O)O)N)N","spectrum_id":"CCMSLIB00000577946","spectrum_index":138},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DOPAMINE","exact_mass":153.079,"inchikey":"VYFYYTLLBUKUHU-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":154.085944,"smiles":"C1=CC(=C(C=C1CCN)O)O","spectrum_id":"CCMSLIB00000577949","spectrum_index":139},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"O-PHOSPHO-L-SERINE","exact_mass":185.009,"inchikey":"BZQFBWGGLXLEPQ-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":186.015973,"smiles":"O=P(O)(O)OCC(C(=O)O)N","spectrum_id":"CCMSLIB00000577953","spectrum_index":140},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-AMINOCYCLOPROPANE-1-CARBOXYLATE","exact_mass":101.048,"inchikey":"PAJPWUMXBYXFCZ-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":102.055219,"smiles":"C1CC1(C(=O)O)N","spectrum_id":"CCMSLIB00000577954","spectrum_index":141},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-CYSTATHIONINE","exact_mass":222.067,"inchikey":"ILRYLPWNYFXEMH-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":223.074308,"smiles":"C(CSCC(C(=O)O)N)C(C(=O)O)N","spectrum_id":"CCMSLIB00000577955","spectrum_index":142},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-NORVALINE","exact_mass":117.079,"inchikey":"SNDPXSYFESPGGJ-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":118.08621,"smiles":"O=C(O)C(N)CCC","spectrum_id":"CCMSLIB00000577956","spectrum_index":143},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PICOLINIC ACID","exact_mass":123.032,"inchikey":"SIOXPEMLGUPBBT-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":124.039294,"smiles":"O=C(O)c1ncccc1","spectrum_id":"CCMSLIB00000577957","spectrum_index":144},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-ARGININE","exact_mass":174.112,"inchikey":"ODKSFYDXXFIFQN-BYPYZUCNSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":175.118783,"smiles":"O=C(O)[C@@H](N)CCC/N=C(\\N)N","spectrum_id":"CCMSLIB00000577958","spectrum_index":145},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-HYDROXY-L-PROLINE","exact_mass":131.058,"inchikey":"PMMYEEVYMWASQN-DMTCNVIQSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":132.065421,"smiles":"O=C(O)[C@H]1NC[C@H](O)C1","spectrum_id":"CCMSLIB00000577959","spectrum_index":146},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-METHYL-L-GLUTAMATE","exact_mass":161.069,"inchikey":"XLBVNMSMFQMKEY-BYPYZUCNSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":162.075863,"smiles":"O=C(O)CC[C@H](NC)C(=O)O","spectrum_id":"CCMSLIB00000577960","spectrum_index":147},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-ORNITHINE","exact_mass":132.09,"inchikey":"AHLPHDHHMVZTML-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":133.097028,"smiles":"C(CC(C(=O)O)N)CN","spectrum_id":"CCMSLIB00000577961","spectrum_index":148},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-METHYLCROTONYL-COA","exact_mass":849.157,"inchikey":"BXIPALATIYNHJN-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":850.162023,"smiles":"CC(=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O)C","spectrum_id":"CCMSLIB00000577962","spectrum_index":149},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"THYROTROPIN RELEASING HORMONE","exact_mass":362.17,"inchikey":"XNSAINXGIQZQOO-SRVKXCTJSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":363.177043,"smiles":"O=C([C@H]1N(CCC1)C([C@H](Cc2[nH]cnc2)NC([C@H]3NC(CC3)=O)=O)=O)N","spectrum_id":"CCMSLIB00000577963","spectrum_index":150},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-METHYL-D-ASPARTIC ACID","exact_mass":147.053,"inchikey":"HOKKHZGPKSLGJE-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":148.060188,"smiles":"CNC(CC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00000577964","spectrum_index":151},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-HISTIDINE","exact_mass":155.069,"inchikey":"HNDVDQJCIGZPNO-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":156.076596,"smiles":"C1=C(NC=N1)CC(C(=O)O)N","spectrum_id":"CCMSLIB00000577965","spectrum_index":152},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-ALPHA-ACETYL-L-ASPARAGINE","exact_mass":174.064,"inchikey":"HXFOXFJUNFFYMO-BYPYZUCNSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":175.071072,"smiles":"O=C(N[C@H](C(=O)O)CC(=O)N)C","spectrum_id":"CCMSLIB00000577966","spectrum_index":153},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-PIPECOLIC ACID","exact_mass":129.079,"inchikey":"HXEACLLIILLPRG-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":130.086067,"smiles":"C1CCNC(C1)C(=O)O","spectrum_id":"CCMSLIB00000577967","spectrum_index":154},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-GLUCOSE 6-PHOSPHATE","exact_mass":260.03,"inchikey":"NBSCHQHZLSJFNQ-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":261.036503,"smiles":"C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O","spectrum_id":"CCMSLIB00000577968","spectrum_index":155},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BETA-NICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE","exact_mass":743.075,"inchikey":"XJLXINKUBYWONI-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":744.080404,"smiles":"O=P([O-])(OP(O)(OCC1C(O)C(OP(O)(O)=O)C(N2C=NC3=C2N=CN=C3N)O1)=O)OCC(O4)C(O)C(O)C4[N+]5=CC=CC(C(N)=O)=C5","spectrum_id":"CCMSLIB00000577969","spectrum_index":156},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AGMATINE SULFATE","exact_mass":130.122,"inchikey":"QYPPJABKJHAVHS-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":131.128994,"smiles":"C(CCN=C(N)N)CN","spectrum_id":"CCMSLIB00000577970","spectrum_index":157},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2'-DEOXYADENOSINE 5'-DIPHOSPHATE","exact_mass":411.035,"inchikey":"DAEAPNUQQAICNR-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":412.040913,"smiles":"C1=NC3=C([N]1C2OC(CO[P](O[P](=O)(O)O)(=O)O)C(C2)O)N=CN=C3N","spectrum_id":"CCMSLIB00000577972","spectrum_index":158},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ADENOSINE 5'-MONOPHOSPHATE","exact_mass":347.063,"inchikey":"UDMBCSSLTHHNCD-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":348.069768,"smiles":"C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O","spectrum_id":"CCMSLIB00000577973","spectrum_index":159},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DEOXYCARNITINE","exact_mass":145.11,"inchikey":"JHPNVNIEXXLNTR-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":146.117218,"smiles":"C[N+](C)(C)CCCC([O-])=O","spectrum_id":"CCMSLIB00000577974","spectrum_index":160},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PHOSPHOCHOLINE","exact_mass":183.066,"inchikey":"YHHSONZFOIEMCP-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":184.07299,"smiles":"C[N+](C)(CCOP(O)([O-])=O)C","spectrum_id":"CCMSLIB00000577975","spectrum_index":161},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"THIAMINE","exact_mass":265.112,"inchikey":"JZRWCGZRTZMZEH-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":266.114722,"smiles":"CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO","spectrum_id":"CCMSLIB00000577976","spectrum_index":162},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2'-DEOXYGUANOSINE 5'-DIPHOSPHATE","exact_mass":427.029,"inchikey":"CIKGWCTVFSRMJU-KVQBGUIXSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.04,"smiles":"C1[C@@H]([C@@H](COP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c1[nH]c(=N)nc2O)O","spectrum_id":"CCMSLIB00000577977","spectrum_index":163},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-METHYLCYTOSINE HYDROCLORIDE","exact_mass":125.059,"inchikey":"LRSASMSXMSNRBT-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":126.065976,"smiles":"CC1=C(NC(=O)N=C1)N","spectrum_id":"CCMSLIB00000577978","spectrum_index":164},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"CYTIDINE 2',3'-CYCLIC MONO-PHOS-PHATE\"","exact_mass":305.041,"inchikey":"NMPZCCZXCOMSDQ-XVFCMESISA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.048044,"smiles":"O=P2(O[C@@H]3[C@H](O[C@@H](N1/C=C\\C(=N/C1=O)\\N)[C@@H]3O2)CO)O","spectrum_id":"CCMSLIB00000577979","spectrum_index":165},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE\"","exact_mass":188.152,"inchikey":"MXNRLFUSFKVQSK-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":189.15943,"smiles":"C[N+](C)(C)CCCCC(C(=O)[O-])N","spectrum_id":"CCMSLIB00000577980","spectrum_index":166},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-(-)-3-PHOSPHOGLYCERIC ACID","exact_mass":185.993,"inchikey":"OSJPPGNTCRNQQC-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":186.999866,"smiles":"C(C(C(=O)O)O)OP(=O)(O)O","spectrum_id":"CCMSLIB00000577981","spectrum_index":167},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-CARNITINE","exact_mass":161.105,"inchikey":"PHIQHXFUZVPYII-LURJTMIESA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":162.112107,"smiles":"[O-]C(=O)C[C@H](O)C[N+](C)(C)C","spectrum_id":"CCMSLIB00000577982","spectrum_index":168},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"ADENOSINE 3',5'-CYCLIC MONOPHOSPHATE\"","exact_mass":329.053,"inchikey":"IVOMOUWHDPKRLL-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.059431,"smiles":"C1C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O1)O","spectrum_id":"CCMSLIB00000577983","spectrum_index":169},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"ADENOSINE 3',5'-DIPHOSPHATE\"","exact_mass":427.029,"inchikey":"WHTCPDAXWFLDIH-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":428.04,"smiles":"C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)OP(=O)(O)O)O","spectrum_id":"CCMSLIB00000577984","spectrum_index":170},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OCTOPAMINE","exact_mass":153.079,"inchikey":"QHGUCRYDKWKLMG-QMMMGPOBSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":154.085924,"smiles":"c1cc(ccc1O)[C@@H](O)CN","spectrum_id":"CCMSLIB00000577985","spectrum_index":171},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NALPHA-ACETYL-L-LYSINE","exact_mass":188.116,"inchikey":"VEYYWZRYIYDQJM-ZETCQYMHSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":189.123099,"smiles":"O=C(N[C@H](C(=O)O)CCCCN)C","spectrum_id":"CCMSLIB00000577986","spectrum_index":172},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PYRIDOXAMINE","exact_mass":168.09,"inchikey":"NHZMQXZHNVQTQA-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":169.096906,"smiles":"CC1=NC=C(C(=C1O)CN)CO","spectrum_id":"CCMSLIB00000577987","spectrum_index":173},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"XANTHOSINE 5'-MONOPHOSPHATE","exact_mass":364.042,"inchikey":"DCTLYFZHFGENCW-HAVMAKPUSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":365.048561,"smiles":"[C@H]1(O[C@H]([C@@H](O)[C@H]1O)CO[P](=O)(O)O)[N]2C3=C(N=C2)C(=O)NC(=O)N3","spectrum_id":"CCMSLIB00000577988","spectrum_index":174},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FLAVIN ADENINE DINUCLEOTIDE","exact_mass":785.157,"inchikey":"VWWQXMAJTJZDQX-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":786.16122,"smiles":"CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O)O)O)O","spectrum_id":"CCMSLIB00000577989","spectrum_index":175},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LAUROYLCARNITINE","exact_mass":343.272,"inchikey":"FUJLYHJROOYKRA-QGZVFWFLSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.279235,"smiles":"[O-]C(=O)C[C@@H](OC(=O)CCCCCCCCCCC)C[N+](C)(C)C","spectrum_id":"CCMSLIB00000577990","spectrum_index":176},{"adduct":"[M]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-METHYLNICOTINAMIDE","exact_mass":137.071,"inchikey":"LDHMAVIPBRSVRG-UHFFFAOYSA-O","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":137.070673,"smiles":"C[N+]1=CC=CC(=C1)C(=O)N","spectrum_id":"CCMSLIB00000577991","spectrum_index":177},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-AMINOIMIDAZOLE-4-CARBOXAMIDE-1-BETA-D-RIBOFURANOSYL 5'-MONOPHOSPHATE","exact_mass":338.063,"inchikey":"NOTGFIUVDGNKRI-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":339.069461,"smiles":"C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N","spectrum_id":"CCMSLIB00000577993","spectrum_index":178},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"URIDINE 5'-DIPHOSPHO-N-ACETYLGALACTOSAMINE","exact_mass":607.082,"inchikey":"LFTYTUAZOPRMMI-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":608.086993,"smiles":"CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O","spectrum_id":"CCMSLIB00000577994","spectrum_index":179},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"GUANOSINE 3',5'-CYCLIC MONOPHOSPHATE\"","exact_mass":345.047,"inchikey":"ZOOGRGPOEVQQDX-UUOKFMHZSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.054182,"smiles":"[C@@H]14O[P](OC[C@H]1O[C@@H]([N]2C3=C(N=C2)C(=O)N=C(N3)N)[C@@H]4O)(O)=O","spectrum_id":"CCMSLIB00000577995","spectrum_index":180},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"O-PHOSPHO-DL-SERINE","exact_mass":185.009,"inchikey":"BZQFBWGGLXLEPQ-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":186.015828,"smiles":"O=P(O)(O)OCC(C(=O)O)N","spectrum_id":"CCMSLIB00000577996","spectrum_index":181},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"S-(5'-ADENOSYL)-L-HOMOCYSTEINE","exact_mass":384.122,"inchikey":"ZJUKTBDSGOFHSH-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":385.128036,"smiles":"C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CSCCC(C(=O)O)N)O)O","spectrum_id":"CCMSLIB00000577997","spectrum_index":182},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-ORNITHINE","exact_mass":132.09,"inchikey":"AHLPHDHHMVZTML-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":133.097031,"smiles":"C(CC(C(=O)O)N)CN","spectrum_id":"CCMSLIB00000577998","spectrum_index":183},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ADENINE","exact_mass":135.055,"inchikey":"GFFGJBXGBJISGV-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":136.061456,"smiles":"C1=NC2=C(N1)C(=NC=N2)N","spectrum_id":"CCMSLIB00000577999","spectrum_index":184},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GUANOSINE 5'-DIPHOSPHATE","exact_mass":443.024,"inchikey":"QGWNDRXFNXRZMB-UUOKFMHZSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":444.030204,"smiles":"C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c2[nH]c(=N)nc3O)O1)O)O)OP(=O)(O)OP(=O)(O)O","spectrum_id":"CCMSLIB00000578000","spectrum_index":185},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PHOSPHOCREATINE","exact_mass":211.036,"inchikey":"DRBBFCLWYRJSJZ-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":212.042698,"smiles":"CN(CC(=O)O)C(=NP(=O)(O)O)N","spectrum_id":"CCMSLIB00000578001","spectrum_index":186},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CYTIDINE 5'-DIPHOSPHATE","exact_mass":403.018,"inchikey":"ZWIADYZPOWUWEW-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":404.02445,"smiles":"C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O","spectrum_id":"CCMSLIB00000578002","spectrum_index":187},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HISTAMINE","exact_mass":111.08,"inchikey":"NTYJJOPFIAHURM-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":112.087,"smiles":"C1=C(NC=N1)CCN","spectrum_id":"CCMSLIB00000578003","spectrum_index":188},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"INDOXYL SULFATE","exact_mass":133.053,"inchikey":"BXFFHSIDQOFMLE-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":134.059745,"smiles":"C1=CC=C2C(=C1)C(=CN2)OS(=O)(=O)O","spectrum_id":"CCMSLIB00000578004","spectrum_index":189},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"THIAMINE MONOPHOSPHATE","exact_mass":344.071,"inchikey":"HZSAJDVWZRBGIF-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":345.077486,"smiles":"[O-]P(OCCC1=C(C)[N+](CC2=CN=C(C)N=C2N)=CS1)(O)=O","spectrum_id":"CCMSLIB00000578005","spectrum_index":190},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"S-HEXYL-GLUTATHIONE","exact_mass":391.178,"inchikey":"HXJDWCWJDCOHDG-RYUDHWBXSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":392.184198,"smiles":"O=C(O)[C@@H](N)CCC(=O)N[C@H](C(=O)NCC(=O)O)CSCCCCCC","spectrum_id":"CCMSLIB00000578006","spectrum_index":191},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GUANOSINE 5'-MONOPHOSPHATE","exact_mass":363.058,"inchikey":"RQFCJASXJCIDSX-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":364.064597,"smiles":"C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=NC2=O)N","spectrum_id":"CCMSLIB00000578007","spectrum_index":192},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-GUANIDINOBUTANOATE","exact_mass":145.085,"inchikey":"TUHVEAJXIMEOSA-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":146.092042,"smiles":"C(CC(=O)O)CN=C(N)N","spectrum_id":"CCMSLIB00000578008","spectrum_index":193},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-MANNOSAMINE","exact_mass":179.079,"inchikey":"FZHXIRIBWMQPQF-KVTDHHQDSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":180.086295,"smiles":"[H][C@@](N)(C=O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO","spectrum_id":"CCMSLIB00000578009","spectrum_index":194},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RIBOFLAVIN","exact_mass":376.138,"inchikey":"AUNGANRZJHBGPY-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":377.144888,"smiles":"CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O","spectrum_id":"CCMSLIB00000578011","spectrum_index":195},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GUANOSINE 5'-DIPHOSPHO-D-MANNOSE","exact_mass":605.077,"inchikey":"MVMSCBBUIHUTGJ-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":606.082646,"smiles":"C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)NC(=NC2=O)N","spectrum_id":"CCMSLIB00000578012","spectrum_index":196},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5'-DEOXYADENOSINE","exact_mass":251.102,"inchikey":"XGYIMTFOTBMPFP-KQYNXXCUSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":252.108459,"smiles":"n2c1c(ncnc1n(c2)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C)N","spectrum_id":"CCMSLIB00000578013","spectrum_index":197},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GLUCOSAMINATE","exact_mass":195.074,"inchikey":"UFYKDFXCZBTLOO-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":196.081317,"smiles":"C(C(C(C(C(C(=O)O)N)O)O)O)O","spectrum_id":"CCMSLIB00000578014","spectrum_index":198},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-ACETYLPUTRESCINE","exact_mass":130.111,"inchikey":"KLZGKIDSEJWEDW-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":131.117768,"smiles":"CC(=O)NCCCCN","spectrum_id":"CCMSLIB00000578015","spectrum_index":199},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-ACETYL-D-GALACTOSAMINE","exact_mass":221.09,"inchikey":"OVRNDRQMDRJTHS-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":222.096691,"smiles":"CC(=O)NC1C(C(C(OC1O)CO)O)O","spectrum_id":"CCMSLIB00000578016","spectrum_index":200},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-ACETYL-DL-GLUTAMIC ACID","exact_mass":189.064,"inchikey":"RFMMMVDNIPUKGG-YFKPBYRVSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":190.07,"smiles":"O=C(N[C@H](C(=O)O)CCC(=O)O)C","spectrum_id":"CCMSLIB00000578017","spectrum_index":201},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"INOSINE 5'-MONOPHOSPHATE","exact_mass":348.047,"inchikey":"GRSZFWQUAKGDAV-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":349.053857,"smiles":"C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O","spectrum_id":"CCMSLIB00000578019","spectrum_index":202},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-PANTOTHENIC ACID","exact_mass":219.111,"inchikey":"GHOKWGTUZJEAQD-ZETCQYMHSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":220.117567,"smiles":"C(CCNC([C@H](O)C(C)(C)CO)=O)(=O)O","spectrum_id":"CCMSLIB00000578020","spectrum_index":203},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-AMINO-2-METHYLPROPANOATE","exact_mass":103.063,"inchikey":"FUOOLUPWFVMBKG-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":104.070861,"smiles":"CC(C)(C(=O)O)N","spectrum_id":"CCMSLIB00000578021","spectrum_index":204},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ANILINE-2-SULFONIC ACID","exact_mass":173.015,"inchikey":"PAYRUJLWNCNPSJ-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":174.021585,"smiles":"C1=CC=C(C=C1)N","spectrum_id":"CCMSLIB00000578022","spectrum_index":205},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"S-CARBOXYMETHYL-L-CYSTEINE","exact_mass":179.025,"inchikey":"GBFLZEXEOZUWRN-VKHMYHEASA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":180.032299,"smiles":"O=C(O)[C@@H](N)CSCC(=O)O","spectrum_id":"CCMSLIB00000578023","spectrum_index":206},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-HISTIDINOL","exact_mass":141.09,"inchikey":"ZQISRDCJNBUVMM-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":142.097181,"smiles":"C1=C(NC=N1)CC(CO)N","spectrum_id":"CCMSLIB00000578024","spectrum_index":207},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"THYMIDINE 5'-MONOPHOSPHATE","exact_mass":322.057,"inchikey":"GYOZYWVXFNDGLU-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.063603,"smiles":"CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O","spectrum_id":"CCMSLIB00000578025","spectrum_index":208},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-UREIDOPROPIONATE","exact_mass":132.053,"inchikey":"JSJWCHRYRHKBBW-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":133.060611,"smiles":"C(CNC(=O)N)C(=O)O","spectrum_id":"CCMSLIB00000578026","spectrum_index":209},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-AMINOPENTANOATE","exact_mass":117.079,"inchikey":"JJMDCOVWQOJGCB-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":118.0863,"smiles":"C(CCN)CC(=O)O","spectrum_id":"CCMSLIB00000578027","spectrum_index":210},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NORLEUCINE","exact_mass":131.095,"inchikey":"LRQKBLKVPFOOQJ-YFKPBYRVSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":132.101702,"smiles":"O=C(O)[C@@H](N)CCCC","spectrum_id":"CCMSLIB00000578028","spectrum_index":211},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ADENOSINE","exact_mass":267.097,"inchikey":"OIRDTQYFTABQOQ-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":268.103397,"smiles":"C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O","spectrum_id":"CCMSLIB00000578029","spectrum_index":212},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-METHYLHISTAMINE","exact_mass":125.095,"inchikey":"CPAGZVLINCPJEH-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":126.102425,"smiles":"CN1C=NC=C1CCN","spectrum_id":"CCMSLIB00000578032","spectrum_index":213},{"adduct":"[M]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CHOLINE","exact_mass":104.108,"inchikey":"OEYIOHPDSNJKLS-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":104.107085,"smiles":"C[N+](C)(C)CCO","spectrum_id":"CCMSLIB00000578033","spectrum_index":214},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-AMINOBUTANOATE","exact_mass":103.063,"inchikey":"BTCSSZJGUNDROE-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":104.070859,"smiles":"C(CC(=O)O)CN","spectrum_id":"CCMSLIB00000578034","spectrum_index":215},{"adduct":"[M]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ACETYLCHOLINE","exact_mass":146.118,"inchikey":"OIPILFWXSMYKGL-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":146.117114,"smiles":"CC(=O)OCC[N+](C)(C)C","spectrum_id":"CCMSLIB00000578035","spectrum_index":216},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-HYDROXY-L-TRYPTOPHAN","exact_mass":220.085,"inchikey":"LDCYZAJDBXYCGN-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":221.091709,"smiles":"C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N","spectrum_id":"CCMSLIB00000578036","spectrum_index":217},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-ALANINE","exact_mass":89.0477,"inchikey":"QNAYBMKLOCPYGJ-UWTATZPHSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":90.055394,"smiles":"C(=O)([C@@H](C)N)O","spectrum_id":"CCMSLIB00000578037","spectrum_index":218},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-AMIDINO-L-ASPARTATE","exact_mass":175.059,"inchikey":"VVHOUVWJCQOYGG-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":176.066214,"smiles":"O=C(O)CC(/N=C(/N)N)C(=O)O","spectrum_id":"CCMSLIB00000578039","spectrum_index":219},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-HISTIDINE","exact_mass":155.069,"inchikey":"HNDVDQJCIGZPNO-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":156.07656,"smiles":"C1=C(NC=N1)CC(C(=O)O)N","spectrum_id":"CCMSLIB00000578040","spectrum_index":220},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-ALLOTHREONINE","exact_mass":119.058,"inchikey":"AYFVYJQAPQTCCC-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":120.065508,"smiles":"CC(C(C(=O)O)N)O","spectrum_id":"CCMSLIB00000578041","spectrum_index":221},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CREATINE PHOSPHATE","exact_mass":211.036,"inchikey":"DRBBFCLWYRJSJZ-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":212.042723,"smiles":"CN(CC(=O)O)C(=NP(=O)(O)O)N","spectrum_id":"CCMSLIB00000578042","spectrum_index":222},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DL-5-HYDROXYLYSINE","exact_mass":162.1,"inchikey":"YSMODUONRAFBET-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":163.107407,"smiles":"C(CC(C(=O)O)N)C(CN)O","spectrum_id":"CCMSLIB00000578043","spectrum_index":223},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OPHTHALMIC ACID","exact_mass":289.127,"inchikey":"SPLUHYDIQKURQW-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":290.13402,"smiles":"CCC(C(=O)N(CC(=O)O)C(=O)CCC(C(=O)O)N)N","spectrum_id":"CCMSLIB00000578044","spectrum_index":224},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"L-2,3-DIAMINOPROPIONIC ACID\"","exact_mass":104.059,"inchikey":"PECYZEOJVXMISF-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":105.066048,"smiles":"C(C(C(=O)O)N)N","spectrum_id":"CCMSLIB00000578045","spectrum_index":225},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TRIGONELLINE","exact_mass":137.048,"inchikey":"WWNNZCOKKKDOPX-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":138.054569,"smiles":"C[N+]1=CC=CC(=C1)C(=O)[O-]","spectrum_id":"CCMSLIB00000578046","spectrum_index":226},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"EPINEPHRINE","exact_mass":183.09,"inchikey":"UCTWMZQNUQWSLP-VIFPVBQESA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":184.096554,"smiles":"Oc1ccc(cc1O)[C@@H](O)CNC","spectrum_id":"CCMSLIB00000578047","spectrum_index":227},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-HYDROXYKYNURENINE","exact_mass":224.08,"inchikey":"VCKPUUFAIGNJHC-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":225.08649,"smiles":"C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N","spectrum_id":"CCMSLIB00000578050","spectrum_index":228},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-GLUCOSAMINE 6-SULFATE","exact_mass":259.036,"inchikey":"MTDHILKWIRSIHB-QZABAPFNSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":260.043047,"smiles":"O=S(=O)(O)OC[C@H]1O[C@@H](O)[C@H](N)[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000578051","spectrum_index":229},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TYRAMINE","exact_mass":137.084,"inchikey":"DZGWFCGJZKJUFP-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":138.091047,"smiles":"C1=CC(=CC=C1CCN)O","spectrum_id":"CCMSLIB00000578053","spectrum_index":230},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"XANTHURENIC ACID","exact_mass":205.038,"inchikey":"FBZONXHGGPHHIY-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":206.044552,"smiles":"C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O","spectrum_id":"CCMSLIB00000578054","spectrum_index":231},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MELATONIN","exact_mass":232.121,"inchikey":"DRLFMBDRBRZALE-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":233.127842,"smiles":"CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC","spectrum_id":"CCMSLIB00000578055","spectrum_index":232},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(S)-NICOTINE","exact_mass":162.116,"inchikey":"SNICXCGAKADSCV-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":163.132547,"smiles":"n1cc(ccc1)C2N(C)CCC2","spectrum_id":"CCMSLIB00000578056","spectrum_index":233},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TRYPTAMINE","exact_mass":160.1,"inchikey":"APJYDQYYACXCRM-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":161.107011,"smiles":"C1=CC=C2C(=C1)C(=CN2)CCN","spectrum_id":"CCMSLIB00000578057","spectrum_index":234},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-TRYPTOPHANAMIDE","exact_mass":203.106,"inchikey":"JLSKPBDKNIXMBS-VIFPVBQESA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":204.112764,"smiles":"O=C([C@H](Cc1c[nH]c2c1cccc2)N)N","spectrum_id":"CCMSLIB00000578060","spectrum_index":235},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GLYCOCHOLATE","exact_mass":465.309,"inchikey":"RFDAIACWWDREDC-RGWSMLPJSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":466.315303,"smiles":"OC(=O)CNC(=O)CC[C@@H](C)[C@H]2CC[C@H]3C4[C@H](O)C[C@@H]1C[C@H](O)CC[C@]1(C)[C@H]4C[C@H](O)[C@]23C","spectrum_id":"CCMSLIB00000578061","spectrum_index":236},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"THIOPURINE S-METHYLETHER","exact_mass":166.031,"inchikey":"UIJIQXGRFSPYQW-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.038087,"smiles":"CSc1c2nc[nH]c2ncn1","spectrum_id":"CCMSLIB00000578062","spectrum_index":237},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-HYDROXYPYRIDINE","exact_mass":95.0371,"inchikey":"UBQKCCHYAOITMY-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":96.044607,"smiles":"O=C1/C=C\\C=C/N1","spectrum_id":"CCMSLIB00000578064","spectrum_index":238},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"INDOLE-3-ACETAMIDE","exact_mass":174.079,"inchikey":"ZOAMBXDOGPRZLP-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":175.086306,"smiles":"O=C(Cc1c[nH]c2c1cccc2)N","spectrum_id":"CCMSLIB00000578068","spectrum_index":239},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HIPPURATE","exact_mass":179.058,"inchikey":"QIAFMBKCNZACKA-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":180.065198,"smiles":"C1=CC=C(C=C1)C(=O)NCC(=O)O","spectrum_id":"CCMSLIB00000578069","spectrum_index":240},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"3,5-DIIODO-L-THYRONINE\"","exact_mass":524.893,"inchikey":"ZHSOTLOTTDYIIK-CYBMUJFWSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":525.899598,"smiles":"[NH3+][C@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C([O-])=O","spectrum_id":"CCMSLIB00000578070","spectrum_index":241},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-METHOXYTYRAMINE","exact_mass":167.095,"inchikey":"DIVQKHQLANKJQO-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":168.101537,"smiles":"COC1=C(C=CC(=C1)CCN)O","spectrum_id":"CCMSLIB00000578072","spectrum_index":242},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-QUINOLINECARBOXYLIC ACID","exact_mass":173.048,"inchikey":"LOAUVZALPPNFOQ-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":174.054709,"smiles":"C1=CC=C2C(=C1)C=CC(=N2)C(=O)O","spectrum_id":"CCMSLIB00000578073","spectrum_index":243},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SEROTONIN","exact_mass":176.095,"inchikey":"QZAYGJVTTNCVMB-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":177.101866,"smiles":"C1=CC2=C(C=C1O)C(=CN2)CCN","spectrum_id":"CCMSLIB00000578074","spectrum_index":244},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PTERIN","exact_mass":163.049,"inchikey":"HNXQXTQTPAJEJL-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":164.056359,"smiles":"O=C2\\N=C(/Nc1nccnc12)N","spectrum_id":"CCMSLIB00000578075","spectrum_index":245},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-AMINOPHENOL","exact_mass":109.053,"inchikey":"CDAWCLOXVUBKRW-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":110.060178,"smiles":"Oc1ccccc1N","spectrum_id":"CCMSLIB00000578076","spectrum_index":246},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DETHIOBIOTIN","exact_mass":214.132,"inchikey":"AUTOLBMXDDTRRT-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":215.138494,"smiles":"CC1C(NC(=O)N1)CCCCCC(=O)O","spectrum_id":"CCMSLIB00000578079","spectrum_index":247},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-ACETYLSEROTONIN","exact_mass":218.106,"inchikey":"MVAWJSIDNICKHF-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":219.11229,"smiles":"CC(=O)NCCC1=CNC2=C1C=C(C=C2)O","spectrum_id":"CCMSLIB00000578080","spectrum_index":248},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PHENETHYLAMINE","exact_mass":121.089,"inchikey":"BHHGXPLMPWCGHP-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":122.096426,"smiles":"NCCc1ccccc1","spectrum_id":"CCMSLIB00000578082","spectrum_index":249},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PYRIDOXAL","exact_mass":167.058,"inchikey":"RADKZDMFGJYCBB-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":168.065347,"smiles":"CC1=NC=C(C(=C1O)C=O)CO","spectrum_id":"CCMSLIB00000578085","spectrum_index":250},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-METHYLADENINE","exact_mass":149.07,"inchikey":"FSASIHFSFGAIJM-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":150.077065,"smiles":"NC=1/N=C\\N(C)C\\2=N\\C=N/C=1/2","spectrum_id":"CCMSLIB00000578086","spectrum_index":251},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BIOTIN","exact_mass":244.088,"inchikey":"YBJHBAHKTGYVGT-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":245.095407,"smiles":"C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2","spectrum_id":"CCMSLIB00000578087","spectrum_index":252},{"adduct":"[M+H]+","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ETHYL 3-INDOLEACETATE","exact_mass":203.095,"inchikey":"HUDBDWIQSIGUDI-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Positive","ion_source":"LC-ESI","ionization":null,"precursor_mz":204.101693,"smiles":"O=C(Cc1c[nH]c2c1cccc2)OCC","spectrum_id":"CCMSLIB00000578089","spectrum_index":253},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-GLUTAMINE","exact_mass":146.069,"inchikey":"ZDXPYRJPNDTMRX-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":145.060618,"smiles":"C(CC(=O)N)C(C(=O)O)N","spectrum_id":"CCMSLIB00000578093","spectrum_index":254},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HYPOTAURINE","exact_mass":109.02,"inchikey":"VVIUBCNYACGLLV-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":108.010973,"smiles":"C(CS(=O)O)N","spectrum_id":"CCMSLIB00000578094","spectrum_index":255},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"INOSINE 5'-PHOSPHATE","exact_mass":348.047,"inchikey":"GRSZFWQUAKGDAV-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.039675,"smiles":"C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O","spectrum_id":"CCMSLIB00000578095","spectrum_index":256},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CITRATE","exact_mass":192.027,"inchikey":"KRKNYBCHXYNGOX-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":191.018861,"smiles":"C(C(=O)O)C(CC(=O)O)(C(=O)O)O","spectrum_id":"CCMSLIB00000578096","spectrum_index":257},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PURINE","exact_mass":120.044,"inchikey":"KDCGOANMDULRCW-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":119.03487,"smiles":"C1=C2C(=NC=N1)N=CN2","spectrum_id":"CCMSLIB00000578097","spectrum_index":258},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-ACETYLNEURAMINATE","exact_mass":309.106,"inchikey":"SQVRNKJHWKZAKO-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":308.098838,"smiles":"CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)O","spectrum_id":"CCMSLIB00000578098","spectrum_index":259},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-ASPARTATE","exact_mass":133.038,"inchikey":"CKLJMWTZIZZHCS-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":132.028919,"smiles":"C(C(C(=O)O)N)C(=O)O","spectrum_id":"CCMSLIB00000578099","spectrum_index":260},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"URATE","exact_mass":168.028,"inchikey":"LEHOTFFKMJEONL-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.01996,"smiles":"C12=C(NC(=O)N1)NC(=O)NC2=O","spectrum_id":"CCMSLIB00000578100","spectrum_index":261},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TAURINE","exact_mass":125.015,"inchikey":"XOAAWQZATWQOTB-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":124.006006,"smiles":"C(CS(=O)(=O)O)N","spectrum_id":"CCMSLIB00000578102","spectrum_index":262},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NICOTINATE","exact_mass":123.032,"inchikey":"PVNIIMVLHYAWGP-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":122.023339,"smiles":"C1=CC(=CN=C1)C(=O)O","spectrum_id":"CCMSLIB00000578103","spectrum_index":263},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"INOSINE","exact_mass":268.081,"inchikey":"UGQMRVRMYYASKQ-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":267.073582,"smiles":"C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)CO)O)O","spectrum_id":"CCMSLIB00000578104","spectrum_index":264},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CYTOSINE","exact_mass":111.043,"inchikey":"OPTASPLRGRRNAP-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":110.034544,"smiles":"C1=C(NC(=O)N=C1)N","spectrum_id":"CCMSLIB00000578106","spectrum_index":265},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-ISOLEUCINE","exact_mass":131.095,"inchikey":"AGPKZVBTJJNPAG-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":130.086034,"smiles":"O=C(O)C(N)C(C)CC","spectrum_id":"CCMSLIB00000578107","spectrum_index":266},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ASCORBATE","exact_mass":176.032,"inchikey":"TYQCGQRIZGCHNB-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":175.042209,"smiles":"C(C(C1C(=O)C(=C(O1)O)O)O)O","spectrum_id":"CCMSLIB00000578108","spectrum_index":267},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-METHIONINE","exact_mass":149.051,"inchikey":"FFEARJCKVFRZRR-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":148.042555,"smiles":"CSCCC(C(=O)O)N","spectrum_id":"CCMSLIB00000578114","spectrum_index":268},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ADENINE","exact_mass":135.055,"inchikey":"GFFGJBXGBJISGV-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":134.045887,"smiles":"C1=NC2=C(N1)C(=NC=N2)N","spectrum_id":"CCMSLIB00000578115","spectrum_index":269},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5'-METHYLTHIOADENOSINE","exact_mass":297.09,"inchikey":"WUUGFSXJNOTRMR-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":296.081995,"smiles":"CSCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O","spectrum_id":"CCMSLIB00000578116","spectrum_index":270},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"THYMIDINE","exact_mass":242.09,"inchikey":"IQFYYKKMVGJFEH-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":241.082847,"smiles":"CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O","spectrum_id":"CCMSLIB00000578117","spectrum_index":271},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GLYCERATE","exact_mass":106.027,"inchikey":"RBNPOMFGQQGHHO-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":105.017836,"smiles":"C(C(C(=O)O)O)O","spectrum_id":"CCMSLIB00000578118","spectrum_index":272},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OROTATE","exact_mass":156.017,"inchikey":"PXQPEWDEAKTCGB-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":155.0,"smiles":"C1=C(NC(=O)NC1=O)C(=O)O","spectrum_id":"CCMSLIB00000578119","spectrum_index":273},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ETHANOLAMINE PHOSPHATE","exact_mass":141.019,"inchikey":"SUHOOTKUPISOBE-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":140.01,"smiles":"C(COP(=O)(O)O)N","spectrum_id":"CCMSLIB00000578120","spectrum_index":274},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"XANTHINE","exact_mass":152.033,"inchikey":"LRFVTYWOQMYALW-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":151.024951,"smiles":"C1=NC2=C(N1)C(=O)NC(=O)N2","spectrum_id":"CCMSLIB00000578121","spectrum_index":275},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-ALANINE","exact_mass":89.0477,"inchikey":"QNAYBMKLOCPYGJ-UWTATZPHSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":88.038839,"smiles":"C(=O)([C@@H](C)N)O","spectrum_id":"CCMSLIB00000578122","spectrum_index":276},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-TRYPTOPHAN","exact_mass":204.09,"inchikey":"QIVBCDIJIAJPQS-SECBINFHSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":203.081886,"smiles":"c1cccc2c1c(c[nH]2)C[C@@H](N)C(=O)O","spectrum_id":"CCMSLIB00000578123","spectrum_index":277},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"URIDINE-5-MONOPHOSPHATE","exact_mass":324.036,"inchikey":"DJJCXFVJDGTHFX-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":323.028492,"smiles":"C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O","spectrum_id":"CCMSLIB00000578124","spectrum_index":278},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-PROLINE","exact_mass":115.063,"inchikey":"ONIBWKKTOPOVIA-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":114.054618,"smiles":"O=C(O)C1NCCC1","spectrum_id":"CCMSLIB00000578125","spectrum_index":279},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"URIDINE","exact_mass":244.07,"inchikey":"DRTQHJPVMGBUCF-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":243.061963,"smiles":"C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O","spectrum_id":"CCMSLIB00000578126","spectrum_index":280},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"FRUCTOSE 1,6-BIPHOSPHATE\"","exact_mass":339.996,"inchikey":"XPYBSIWDXQFNMH-UYFOZJQFSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":338.99,"smiles":"O=P(O)(O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O","spectrum_id":"CCMSLIB00000578127","spectrum_index":281},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CARNOSINE","exact_mass":226.107,"inchikey":"CQOVPNPJLQNMDC-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":225.098794,"smiles":"C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN","spectrum_id":"CCMSLIB00000578128","spectrum_index":282},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SUCCINATE","exact_mass":118.027,"inchikey":"KDYFGRWQOYBRFD-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":117.017966,"smiles":"C(CC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00000578129","spectrum_index":283},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-PHENYLALANINE","exact_mass":165.079,"inchikey":"COLNVLDHVKWLRT-QMMMGPOBSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":164.070599,"smiles":"c1(C[C@@H](C(=O)O)N)ccccc1","spectrum_id":"CCMSLIB00000578130","spectrum_index":284},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"URACIL","exact_mass":112.027,"inchikey":"ISAKRJDGNUQOIC-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":111.018535,"smiles":"C1=CNC(=O)NC1=O","spectrum_id":"CCMSLIB00000578131","spectrum_index":285},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(S)-MALATE","exact_mass":134.022,"inchikey":"BJEPYKJPYRNKOW-REOHCLBHSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":133.012866,"smiles":"OC(=O)C[C@@H](C(=O)O)O","spectrum_id":"CCMSLIB00000578132","spectrum_index":286},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-ASPARTATE","exact_mass":133.038,"inchikey":"CKLJMWTZIZZHCS-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":132.028876,"smiles":"C(C(C(=O)O)N)C(=O)O","spectrum_id":"CCMSLIB00000578133","spectrum_index":287},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2'-DEOXYCYTIDINE 5'-MONOPHOSPHATE","exact_mass":307.057,"inchikey":"NCMVOABPESMRCP-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.049461,"smiles":"C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O","spectrum_id":"CCMSLIB00000578134","spectrum_index":288},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HYPOXANTHINE","exact_mass":136.039,"inchikey":"FDGQSTZJBFJUBT-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":135.029903,"smiles":"C1=NC2=C(N1)C(=O)N=CN2","spectrum_id":"CCMSLIB00000578135","spectrum_index":289},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CREATINE","exact_mass":131.069,"inchikey":"CVSVTCORWBXHQV-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":130.060802,"smiles":"CN(CC(=O)O)C(=N)N","spectrum_id":"CCMSLIB00000578136","spectrum_index":290},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"3,4-DIHYDROXY-L-PHENYLALANINE\"","exact_mass":197.069,"inchikey":"WTDRDQBEARUVNC-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":196.060736,"smiles":"C1=CC(=C(C=C1CC(C(=O)O)N)O)O","spectrum_id":"CCMSLIB00000578137","spectrum_index":291},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GUANOSINE","exact_mass":283.092,"inchikey":"NYHBQMYGNKIUIF-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":282.084312,"smiles":"C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=NC2=O)N","spectrum_id":"CCMSLIB00000578138","spectrum_index":292},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-LYSINE","exact_mass":146.106,"inchikey":"KDXKERNSBIXSRK-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":145.09702,"smiles":"O=C(O)C(N)CCCCN","spectrum_id":"CCMSLIB00000578141","spectrum_index":293},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-TYROSINE","exact_mass":181.074,"inchikey":"OUYCCCASQSFEME-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":180.065723,"smiles":"O=C(O)C(N)Cc1ccc(O)cc1","spectrum_id":"CCMSLIB00000578142","spectrum_index":294},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-ASPARAGINE","exact_mass":132.053,"inchikey":"DCXYFEDJOCDNAF-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":131.04494,"smiles":"O=C(N)CC(N)C(=O)O","spectrum_id":"CCMSLIB00000578143","spectrum_index":295},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-VALINE","exact_mass":117.079,"inchikey":"KZSNJWFQEVHDMF-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":116.070296,"smiles":"O=C(O)C(N)C(C)C","spectrum_id":"CCMSLIB00000578144","spectrum_index":296},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GUANINE","exact_mass":151.049,"inchikey":"UYTPUPDQBNUYGX-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":150.054874,"smiles":"C1=NC2=C(N1)C(=O)N=C(N2)N","spectrum_id":"CCMSLIB00000578145","spectrum_index":297},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HOMOSERINE","exact_mass":119.058,"inchikey":"UKAUYVFTDYCKQA-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":118.049579,"smiles":"C(CO)C(C(=O)O)N","spectrum_id":"CCMSLIB00000578146","spectrum_index":298},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PYRIDOXINE","exact_mass":169.074,"inchikey":"LXNHXLLTXMVWPM-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":168.065527,"smiles":"CC1=NC=C(C(=C1O)CO)CO","spectrum_id":"CCMSLIB00000578147","spectrum_index":299},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DAMP","exact_mass":331.068,"inchikey":"KHWCHTKSEGGWEX-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":330.06095,"smiles":"C1C(C(OC1N2C=NC3=C2N=CN=C3N)COP(=O)(O)O)O","spectrum_id":"CCMSLIB00000578148","spectrum_index":300},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"(R,R)-TARTARIC ACID\"","exact_mass":150.016,"inchikey":"FEWJPZIEWOKRBE-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":149.007882,"smiles":"O=C(O)C(O)C(O)C(=O)O","spectrum_id":"CCMSLIB00000578149","spectrum_index":301},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FOLIC ACID","exact_mass":441.14,"inchikey":"OVBPIULPVIDEAO-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":440.133241,"smiles":"C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N","spectrum_id":"CCMSLIB00000578150","spectrum_index":302},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ISOCITRIC ACID","exact_mass":192.027,"inchikey":"ODBLHEXUDAPZAU-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":191.018904,"smiles":"C(C(C(C(=O)O)O)C(=O)O)C(=O)O","spectrum_id":"CCMSLIB00000578151","spectrum_index":303},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-AMINOISOBUTANOATE","exact_mass":103.063,"inchikey":"QCHPKSFMDHPSNR-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":102.054571,"smiles":"CC(CN)C(=O)O","spectrum_id":"CCMSLIB00000578152","spectrum_index":304},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CREATININE","exact_mass":113.059,"inchikey":"DDRJAANPRJIHGJ-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":112.050205,"smiles":"CN1CC(=O)N=C1N","spectrum_id":"CCMSLIB00000578153","spectrum_index":305},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-ACETYL-D-TRYPTOPHAN","exact_mass":246.1,"inchikey":"DZTHIGRZJZPRDV-GFCCVEGCSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":245.093018,"smiles":"O=C([C@@H](Cc1c[nH]c2c1cccc2)NC(C)=O)O","spectrum_id":"CCMSLIB00000578154","spectrum_index":306},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-GLUCOSE-6-PHOSPHATE","exact_mass":260.03,"inchikey":"NBSCHQHZLSJFNQ-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":259.022353,"smiles":"C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O","spectrum_id":"CCMSLIB00000578155","spectrum_index":307},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"LL-2,6-DIAMINOHEPTANEDIOATE\"","exact_mass":190.095,"inchikey":"GMKMEZVLHJARHF-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":189.087279,"smiles":"C(CC(C(=O)O)N)CC(C(=O)O)N","spectrum_id":"CCMSLIB00000578156","spectrum_index":308},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ALPHA-AMINOADIPATE","exact_mass":161.069,"inchikey":"OYIFNHCXNCRBQI-BYPYZUCNSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":160.060443,"smiles":"C(C[C@@H](C(=O)O)N)CC(=O)O","spectrum_id":"CCMSLIB00000578157","spectrum_index":309},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DEOXYCYTIDINE","exact_mass":227.091,"inchikey":"CKTSBUTUHBMZGZ-SHYZEUOFSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":226.083046,"smiles":"[C@@H]1(C[C@H](O)[C@@H](CO)O1)N2C(=O)N=C(N)C=C2","spectrum_id":"CCMSLIB00000578158","spectrum_index":310},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-GLUCOSAMINE 6-PHOSPHATE","exact_mass":259.046,"inchikey":"XHMJOUIAFHJHBW-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":258.038279,"smiles":"C(C1C(C(C(C(O1)O)N)O)O)OP(=O)(O)O","spectrum_id":"CCMSLIB00000578159","spectrum_index":311},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"(S,S)-TARTARIC ACID\"","exact_mass":150.016,"inchikey":"FEWJPZIEWOKRBE-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":149.007964,"smiles":"O=C(O)C(O)C(O)C(=O)O","spectrum_id":"CCMSLIB00000578160","spectrum_index":312},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-DEHYDROSHIKIMATE","exact_mass":172.037,"inchikey":"SLWWJZMPHJJOPH-PHDIDXHHSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":171.028828,"smiles":"O=C1/C=C(/C(=O)O)C[C@@H](O)[C@@H]1O","spectrum_id":"CCMSLIB00000578161","spectrum_index":313},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"THEOPHYLLINE","exact_mass":180.065,"inchikey":"ZFXYFBGIUFBOJW-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":179.056527,"smiles":"CN1C2=C(C(=O)N(C1=O)C)NC=N2","spectrum_id":"CCMSLIB00000578162","spectrum_index":314},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LEUCINE","exact_mass":131.095,"inchikey":"ROHFNLRQFUQHCH-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":130.086116,"smiles":"O=C(O)C(N)CC(C)C","spectrum_id":"CCMSLIB00000578163","spectrum_index":315},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-TRYPTOPHAN","exact_mass":204.09,"inchikey":"QIVBCDIJIAJPQS-SECBINFHSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":203.081923,"smiles":"c1cccc2c1c(c[nH]2)C[C@@H](N)C(=O)O","spectrum_id":"CCMSLIB00000578165","spectrum_index":316},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-SULFINO-L-ALANINE","exact_mass":153.01,"inchikey":"ADVPTQAUNPRNPO-REOHCLBHSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":152.001173,"smiles":"[S](=O)(O)C[C@H](N)C(=O)O","spectrum_id":"CCMSLIB00000578166","spectrum_index":317},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ALLANTOIN","exact_mass":158.044,"inchikey":"POJWUDADGALRAB-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":157.035614,"smiles":"C1(C(=O)NC(=O)N1)NC(=O)N","spectrum_id":"CCMSLIB00000578167","spectrum_index":318},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"(2-AMINOETHYL)PHOSPHONATE","exact_mass":125.024,"inchikey":"QQVDJLLNRSOCEL-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":124.015549,"smiles":"O=P(O)(O)CCN","spectrum_id":"CCMSLIB00000578169","spectrum_index":319},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PARAXANTHINE","exact_mass":180.065,"inchikey":"QUNWUDVFRNGTCO-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":179.056607,"smiles":"CN1C=NC2=C1C(=O)N(C(=O)N2)C","spectrum_id":"CCMSLIB00000578170","spectrum_index":320},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ADENOSINE 5'-DIPHOSPHATE","exact_mass":427.029,"inchikey":"XTWYTFMLZFPYCI-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.022452,"smiles":"C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O","spectrum_id":"CCMSLIB00000578171","spectrum_index":321},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-DEOXY-D-GLUCOSE","exact_mass":164.068,"inchikey":"VRYALKFFQXWPIH-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":163.060229,"smiles":"C(C=O)C(C(C(CO)O)O)O","spectrum_id":"CCMSLIB00000578172","spectrum_index":322},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N(PAI)-METHYL-L-HISTIDINE","exact_mass":169.085,"inchikey":"BRMWTNUJHUMWMS-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":168.076765,"smiles":"CN1C=C(N=C1)CC(C(=O)O)N","spectrum_id":"CCMSLIB00000578173","spectrum_index":323},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GALACTITOL","exact_mass":182.079,"inchikey":"FBPFZTCFMRRESA-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":181.070904,"smiles":"C(C(C(C(C(CO)O)O)O)O)O","spectrum_id":"CCMSLIB00000578174","spectrum_index":324},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-OXO-D-PROLINE","exact_mass":129.043,"inchikey":"ODHCTXKNWHHXJC-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":128.033975,"smiles":"C1CC(=O)NC1C(=O)O","spectrum_id":"CCMSLIB00000578175","spectrum_index":325},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-PYRIDOXATE","exact_mass":183.053,"inchikey":"HXACOUQIXZGNBF-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":182.04492,"smiles":"CC1=NC=C(C(=C1O)C(=O)O)CO","spectrum_id":"CCMSLIB00000578176","spectrum_index":326},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"PYRIDINE-2,3-DICARBOXYLATE\"","exact_mass":167.022,"inchikey":"GJAWHXHKYYXBSV-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":166.013507,"smiles":"C1=CC(=C(N=C1)C(=O)O)C(=O)O","spectrum_id":"CCMSLIB00000578177","spectrum_index":327},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-GLUCURONIC ACID","exact_mass":194.043,"inchikey":"AEMOLEFTQBMNLQ-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":193.034638,"smiles":"C1(C(C(OC(C1O)O)C(=O)O)O)O","spectrum_id":"CCMSLIB00000578178","spectrum_index":328},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-METHYLADENOSINE","exact_mass":281.112,"inchikey":"GFYLSDSUCHVORB-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":280.105028,"smiles":"CN1C=NC2=C(C1=N)N=CN2C3C(C(C(O3)CO)O)O","spectrum_id":"CCMSLIB00000578179","spectrum_index":329},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DEOXYURIDINE","exact_mass":228.075,"inchikey":"MXHRCPNRJAMMIM-SHYZEUOFSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":227.067011,"smiles":"[C@@H]1(C[C@H](O)[C@@H](CO)O1)N2C(=O)NC(=O)C=C2","spectrum_id":"CCMSLIB00000578180","spectrum_index":330},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TRANS-4-HYDROXYPROLINE","exact_mass":131.058,"inchikey":"PMMYEEVYMWASQN-DMTCNVIQSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":130.049636,"smiles":"O=C(O)[C@H]1NC[C@H](O)C1","spectrum_id":"CCMSLIB00000578181","spectrum_index":331},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"UROCANATE","exact_mass":138.043,"inchikey":"LOIYMIARKYCTBW-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":137.034372,"smiles":"C1=C(NC=N1)C=CC(=O)O","spectrum_id":"CCMSLIB00000578182","spectrum_index":332},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-OXO-L-PROLINE","exact_mass":129.043,"inchikey":"ODHCTXKNWHHXJC-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":128.033977,"smiles":"C1CC(=O)NC1C(=O)O","spectrum_id":"CCMSLIB00000578183","spectrum_index":333},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-ACETAMIDOBUTANOATE","exact_mass":145.074,"inchikey":"UZTFMUBKZQVKLK-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":144.065367,"smiles":"O=C(NCCCC(=O)O)C","spectrum_id":"CCMSLIB00000578184","spectrum_index":334},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DOPAMINE","exact_mass":153.079,"inchikey":"VYFYYTLLBUKUHU-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":152.070552,"smiles":"C1=CC(=C(C=C1CCN)O)O","spectrum_id":"CCMSLIB00000578186","spectrum_index":335},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"O-PHOSPHO-L-SERINE","exact_mass":185.009,"inchikey":"BZQFBWGGLXLEPQ-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":184.000785,"smiles":"O=P(O)(O)OCC(C(=O)O)N","spectrum_id":"CCMSLIB00000578187","spectrum_index":336},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"1-AMINOCYCLOPROPANE-1-CARBOXYLATE","exact_mass":101.048,"inchikey":"PAJPWUMXBYXFCZ-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":100.039003,"smiles":"C1CC1(C(=O)O)N","spectrum_id":"CCMSLIB00000578188","spectrum_index":337},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-HYDROXYMETHYLURACIL","exact_mass":142.038,"inchikey":"JDBGXEHEIRGOBU-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":141.029348,"smiles":"C1=C(C(=O)NC(=O)N1)CO","spectrum_id":"CCMSLIB00000578189","spectrum_index":338},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-CYSTATHIONINE","exact_mass":222.067,"inchikey":"ILRYLPWNYFXEMH-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":221.059639,"smiles":"C(CSCC(C(=O)O)N)C(C(=O)O)N","spectrum_id":"CCMSLIB00000578190","spectrum_index":339},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-NORVALINE","exact_mass":117.079,"inchikey":"SNDPXSYFESPGGJ-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":116.070356,"smiles":"O=C(O)C(N)CCC","spectrum_id":"CCMSLIB00000578191","spectrum_index":340},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-HYDROXY-L-PROLINE","exact_mass":131.058,"inchikey":"PMMYEEVYMWASQN-DMTCNVIQSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":130.049657,"smiles":"O=C(O)[C@H]1NC[C@H](O)C1","spectrum_id":"CCMSLIB00000578192","spectrum_index":341},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HOMOCYSTINE","exact_mass":268.055,"inchikey":"ZTVZLYBCZNMWCF-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":267.047956,"smiles":"C(CSSCCC(C(=O)O)N)C(C(=O)O)N","spectrum_id":"CCMSLIB00000578193","spectrum_index":342},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-METHYL-L-GLUTAMATE","exact_mass":161.069,"inchikey":"XLBVNMSMFQMKEY-BYPYZUCNSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":160.06037,"smiles":"O=C(O)CC[C@H](NC)C(=O)O","spectrum_id":"CCMSLIB00000578194","spectrum_index":343},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-ORNITHINE","exact_mass":132.09,"inchikey":"AHLPHDHHMVZTML-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":131.081303,"smiles":"C(CC(C(=O)O)N)CN","spectrum_id":"CCMSLIB00000578195","spectrum_index":344},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"XANTHOSINE","exact_mass":284.076,"inchikey":"UBORTCNDUKBEOP-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":283.068449,"smiles":"O=C3Nc1c(ncn1C2OC(C(O)C2O)CO)C(=O)N3","spectrum_id":"CCMSLIB00000578196","spectrum_index":345},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"THYROTROPIN RELEASING HORMONE","exact_mass":362.17,"inchikey":"XNSAINXGIQZQOO-SRVKXCTJSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.163302,"smiles":"O=C([C@H]1N(CCC1)C([C@H](Cc2[nH]cnc2)NC([C@H]3NC(CC3)=O)=O)=O)N","spectrum_id":"CCMSLIB00000578197","spectrum_index":346},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3'-CMP","exact_mass":323.052,"inchikey":"UOOOPKANIPLQPU-XVFCMESISA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.044576,"smiles":"O=C1/N=C(/N)\\C=C/N1[C@@H]2O[C@@H]([C@@H](OP(=O)(O)O)[C@H]2O)CO","spectrum_id":"CCMSLIB00000578198","spectrum_index":347},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GALACTARATE","exact_mass":210.038,"inchikey":"DSLZVSRJTYRBFB-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":209.02971,"smiles":"C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O","spectrum_id":"CCMSLIB00000578199","spectrum_index":348},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-HISTIDINE","exact_mass":155.069,"inchikey":"HNDVDQJCIGZPNO-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":154.06109,"smiles":"C1=C(NC=N1)CC(C(=O)O)N","spectrum_id":"CCMSLIB00000578200","spectrum_index":349},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-PIPECOLIC ACID","exact_mass":129.079,"inchikey":"HXEACLLIILLPRG-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":128.070481,"smiles":"C1CCNC(C1)C(=O)O","spectrum_id":"CCMSLIB00000578201","spectrum_index":350},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-GLUCOSE 6-PHOSPHATE","exact_mass":260.03,"inchikey":"NBSCHQHZLSJFNQ-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":259.022431,"smiles":"C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O","spectrum_id":"CCMSLIB00000578202","spectrum_index":351},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BETA-NICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE","exact_mass":743.075,"inchikey":"XJLXINKUBYWONI-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":742.069692,"smiles":"O=P([O-])(OP(O)(OCC1C(O)C(OP(O)(O)=O)C(N2C=NC3=C2N=CN=C3N)O1)=O)OCC(O4)C(O)C(O)C4[N+]5=CC=CC(C(N)=O)=C5","spectrum_id":"CCMSLIB00000578203","spectrum_index":352},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"THYMIDINE-5'-DIPHOSPHO-ALPHA-D-GLUCOSE","exact_mass":564.076,"inchikey":"YSYKRGRSMLTJNL-KFQCIAAJSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":563.069059,"smiles":"O=C1\\C(=C/N(C(=O)N1)[C@@H]2O[C@@H]([C@@H](O)C2)COP(=O)(O)OP(=O)(O)OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)C","spectrum_id":"CCMSLIB00000578204","spectrum_index":353},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-ACETYLGLYCINE","exact_mass":117.043,"inchikey":"OKJIRPAQVSHGFK-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":116.033967,"smiles":"O=C(NCC(=O)O)C","spectrum_id":"CCMSLIB00000578205","spectrum_index":354},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-ACETYL-L-ASPARTIC ACID","exact_mass":175.048,"inchikey":"OTCCIMWXFLJLIA-BYPYZUCNSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":174.03978,"smiles":"O=C(N[C@H](C(=O)O)CC(=O)O)C","spectrum_id":"CCMSLIB00000578206","spectrum_index":355},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"INOSINE 5'-DIPHOSPHATE","exact_mass":428.013,"inchikey":"JPXZQMKKFWMMGK-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":427.01,"smiles":"C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O","spectrum_id":"CCMSLIB00000578207","spectrum_index":356},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2'-DEOXYADENOSINE 5'-DIPHOSPHATE","exact_mass":411.035,"inchikey":"DAEAPNUQQAICNR-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":410.027377,"smiles":"C1=NC3=C([N]1C2OC(CO[P](O[P](=O)(O)O)(=O)O)C(C2)O)N=CN=C3N","spectrum_id":"CCMSLIB00000578208","spectrum_index":357},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2'-DEOXYGUANOSINE 5'-MONOPHOSPHATE","exact_mass":347.063,"inchikey":"LTFMZDNNPPEQNG-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":346.055935,"smiles":"C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)O)O","spectrum_id":"CCMSLIB00000578209","spectrum_index":358},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-PHOSPHOGLUCONIC ACID","exact_mass":276.025,"inchikey":"BIRSGZKFKXLSJQ-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":275.017617,"smiles":"C(C(C(C(C(C(=O)O)O)O)O)O)OP(=O)(O)O","spectrum_id":"CCMSLIB00000578211","spectrum_index":359},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-METHYLCYTOSINE HYDROCLORIDE","exact_mass":125.059,"inchikey":"LRSASMSXMSNRBT-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":124.050304,"smiles":"CC1=C(NC(=O)N=C1)N","spectrum_id":"CCMSLIB00000578214","spectrum_index":360},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-GLYCERIC ACID","exact_mass":106.027,"inchikey":"RBNPOMFGQQGHHO-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":105.017898,"smiles":"C(C(C(=O)O)O)O","spectrum_id":"CCMSLIB00000578215","spectrum_index":361},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"CYTIDINE 2',3'-CYCLIC MONO-PHOS-PHATE\"","exact_mass":305.041,"inchikey":"NMPZCCZXCOMSDQ-XVFCMESISA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":304.034381,"smiles":"O=P2(O[C@@H]3[C@H](O[C@@H](N1/C=C\\C(=N/C1=O)\\N)[C@@H]3O2)CO)O","spectrum_id":"CCMSLIB00000578216","spectrum_index":362},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ALPHA-D-GALACTOSE 1-PHOSPHATE","exact_mass":260.03,"inchikey":"HXXFSFRBOHSIMQ-FPRJBGLDSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":259.022475,"smiles":"C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O","spectrum_id":"CCMSLIB00000578219","spectrum_index":363},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PHOSPHO(ENOL)PYRUVIC ACID","exact_mass":167.982,"inchikey":"DTBNBXWJWCWCIK-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":166.974098,"smiles":"C=C(C(=O)O)OP(=O)(O)O","spectrum_id":"CCMSLIB00000578220","spectrum_index":364},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-AMINOETHYL DIHYDROGEN PHOSPHATE","exact_mass":141.019,"inchikey":"SUHOOTKUPISOBE-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":140.01,"smiles":"O=P(O)(O)OCCN","spectrum_id":"CCMSLIB00000578222","spectrum_index":365},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"THYMIDINE 5'-MONOPHOSPHATE","exact_mass":322.057,"inchikey":"GYOZYWVXFNDGLU-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.049406,"smiles":"CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O","spectrum_id":"CCMSLIB00000578223","spectrum_index":366},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"ADENOSINE 3',5'-CYCLIC MONOPHOSPHATE\"","exact_mass":329.053,"inchikey":"IVOMOUWHDPKRLL-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.045407,"smiles":"C1C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O1)O","spectrum_id":"CCMSLIB00000578224","spectrum_index":367},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ADENOSINE-5'-DIPHOSPHOGLUCOSE","exact_mass":427.029,"inchikey":"WFPZSXYXPSUOPY-ROYWQJLOSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":426.022581,"smiles":"C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)O)O)O)O)O","spectrum_id":"CCMSLIB00000578225","spectrum_index":368},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-FRUCTOSE 6-PHOSPHATE","exact_mass":260.03,"inchikey":"GSXOAOHZAIYLCY-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":259.022449,"smiles":"C(C(C(C(C(=O)CO)O)O)O)OP(=O)(O)O","spectrum_id":"CCMSLIB00000578226","spectrum_index":369},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-NITRO-L-TYROSINE","exact_mass":226.059,"inchikey":"FBTSQILOGYXGMD-LURJTMIESA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":225.051333,"smiles":"O=[N+]([O-])c1cc(ccc1O)C[C@@H](C(=O)O)N","spectrum_id":"CCMSLIB00000578228","spectrum_index":370},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OCTOPAMINE","exact_mass":153.079,"inchikey":"QHGUCRYDKWKLMG-QMMMGPOBSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":152.070627,"smiles":"c1cc(ccc1O)[C@@H](O)CN","spectrum_id":"CCMSLIB00000578229","spectrum_index":371},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NALPHA-ACETYL-L-LYSINE","exact_mass":188.116,"inchikey":"VEYYWZRYIYDQJM-ZETCQYMHSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":187.096738,"smiles":"O=C(N[C@H](C(=O)O)CCCCN)C","spectrum_id":"CCMSLIB00000578230","spectrum_index":372},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"URIDINE 5'-DIPHOSPHOGALACTOSE","exact_mass":566.055,"inchikey":"HSCJRCZFDFQWRP-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":565.05,"smiles":"O=C1\\C=C/N(C(=O)N1)C2OC(C(O)C2O)COP(=O)(O)OP(=O)(O)OC3OC(C(O)C(O)C3O)CO","spectrum_id":"CCMSLIB00000578231","spectrum_index":373},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PYRIDOXAMINE","exact_mass":168.09,"inchikey":"NHZMQXZHNVQTQA-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.081614,"smiles":"CC1=NC=C(C(=C1O)CN)CO","spectrum_id":"CCMSLIB00000578232","spectrum_index":374},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2'-DEOXYURIDINE 5'-MONO-PHOS-PHATE","exact_mass":308.041,"inchikey":"JSRLJPSBLDHEIO-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":307.03,"smiles":"C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O","spectrum_id":"CCMSLIB00000578233","spectrum_index":375},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"LAUROYLCARNITINE","exact_mass":343.272,"inchikey":"FUJLYHJROOYKRA-QGZVFWFLSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":342.265064,"smiles":"[O-]C(=O)C[C@@H](OC(=O)CCCCCCCCCCC)C[N+](C)(C)C","spectrum_id":"CCMSLIB00000578235","spectrum_index":376},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-ACETYL-DL-METHIONINE","exact_mass":191.062,"inchikey":"XUYPXLNMDZIRQH-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":190.053566,"smiles":"O=C(NC(C(=O)O)CCSC)C","spectrum_id":"CCMSLIB00000578236","spectrum_index":377},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-AMINOIMIDAZOLE-4-CARBOXAMIDE-1-BETA-D-RIBOFURANOSYL 5'-MONOPHOSPHATE","exact_mass":338.063,"inchikey":"NOTGFIUVDGNKRI-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":337.055757,"smiles":"C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N","spectrum_id":"CCMSLIB00000578238","spectrum_index":378},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"URIDINE 5'-DIPHOSPHO-N-ACETYLGALACTOSAMINE","exact_mass":607.082,"inchikey":"LFTYTUAZOPRMMI-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":606.074773,"smiles":"CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O","spectrum_id":"CCMSLIB00000578239","spectrum_index":379},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"GUANOSINE 3',5'-CYCLIC MONOPHOSPHATE\"","exact_mass":345.047,"inchikey":"ZOOGRGPOEVQQDX-UUOKFMHZSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":344.04018,"smiles":"[C@@H]14O[P](OC[C@H]1O[C@@H]([N]2C3=C(N=C2)C(=O)N=C(N3)N)[C@@H]4O)(O)=O","spectrum_id":"CCMSLIB00000578240","spectrum_index":380},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"S-(5'-ADENOSYL)-L-HOMOCYSTEINE","exact_mass":384.122,"inchikey":"ZJUKTBDSGOFHSH-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":383.114561,"smiles":"C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CSCCC(C(=O)O)N)O)O","spectrum_id":"CCMSLIB00000578241","spectrum_index":381},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-ORNITHINE","exact_mass":132.09,"inchikey":"AHLPHDHHMVZTML-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":131.081349,"smiles":"C(CC(C(=O)O)N)CN","spectrum_id":"CCMSLIB00000578242","spectrum_index":382},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ADENINE","exact_mass":135.055,"inchikey":"GFFGJBXGBJISGV-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":134.045976,"smiles":"C1=NC2=C(N1)C(=NC=N2)N","spectrum_id":"CCMSLIB00000578243","spectrum_index":383},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"URIDINE 5'-DIPHOSPHO-N-ACETYLGLUCOSAMINE","exact_mass":607.082,"inchikey":"LFTYTUAZOPRMMI-MPIASZHXSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":606.07,"smiles":"O=P(O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1NC(=O)C)CO)(O)OP(=O)(O)OC[C@H]3OC(N2/C=C\\C(=O)NC2=O)[C@H](O)[C@@H]3O","spectrum_id":"CCMSLIB00000578244","spectrum_index":384},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GUANOSINE 5'-DIPHOSPHATE","exact_mass":443.024,"inchikey":"QGWNDRXFNXRZMB-UUOKFMHZSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":442.017368,"smiles":"C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c2[nH]c(=N)nc3O)O1)O)O)OP(=O)(O)OP(=O)(O)O","spectrum_id":"CCMSLIB00000578245","spectrum_index":385},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"URIDINE 5'-DIPHOSPHOGLUCURONIC ACID","exact_mass":580.034,"inchikey":"HDYANYHVCAPMJV-LXQIFKJMSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":579.027592,"smiles":"O=C1C=CN(C(=O)N1)[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)O)[C@@H](O)[C@H]3O","spectrum_id":"CCMSLIB00000578246","spectrum_index":386},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CYTIDINE 5'-DIPHOSPHATE","exact_mass":403.018,"inchikey":"ZWIADYZPOWUWEW-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.01,"smiles":"C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O","spectrum_id":"CCMSLIB00000578247","spectrum_index":387},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HISTAMINE","exact_mass":111.08,"inchikey":"NTYJJOPFIAHURM-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":110.071011,"smiles":"C1=C(NC=N1)CCN","spectrum_id":"CCMSLIB00000578248","spectrum_index":388},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"2,4-DIHYDROXYPYRIMIDINE-5-CARBOXYLIC ACID\"","exact_mass":156.017,"inchikey":"ZXYAAVBXHKCJJB-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":155.0,"smiles":"OC(=O)c1c(nc(O)nc1)O","spectrum_id":"CCMSLIB00000578250","spectrum_index":389},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"S-HEXYL-GLUTATHIONE","exact_mass":391.178,"inchikey":"HXJDWCWJDCOHDG-RYUDHWBXSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":390.171011,"smiles":"O=C(O)[C@@H](N)CCC(=O)N[C@H](C(=O)NCC(=O)O)CSCCCCCC","spectrum_id":"CCMSLIB00000578251","spectrum_index":390},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GUANOSINE 5'-MONOPHOSPHATE","exact_mass":363.058,"inchikey":"RQFCJASXJCIDSX-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":362.05,"smiles":"C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=NC2=O)N","spectrum_id":"CCMSLIB00000578252","spectrum_index":391},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-ACETYL-L-ALANINE","exact_mass":131.058,"inchikey":"KTHDTJVBEPMMGL-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":130.049695,"smiles":"CC(C(=O)O)NC(=O)C","spectrum_id":"CCMSLIB00000578253","spectrum_index":392},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RIBOFLAVIN","exact_mass":376.138,"inchikey":"AUNGANRZJHBGPY-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":375.131173,"smiles":"CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O","spectrum_id":"CCMSLIB00000578254","spectrum_index":393},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CMP","exact_mass":323.052,"inchikey":"IERHLVCPSMICTF-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":322.044513,"smiles":"C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O","spectrum_id":"CCMSLIB00000578255","spectrum_index":394},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GUANOSINE 5'-DIPHOSPHO-D-MANNOSE","exact_mass":605.077,"inchikey":"MVMSCBBUIHUTGJ-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":604.07,"smiles":"C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)NC(=NC2=O)N","spectrum_id":"CCMSLIB00000578256","spectrum_index":395},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5'-DEOXYADENOSINE","exact_mass":251.102,"inchikey":"XGYIMTFOTBMPFP-KQYNXXCUSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":250.094529,"smiles":"n2c1c(ncnc1n(c2)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C)N","spectrum_id":"CCMSLIB00000578257","spectrum_index":396},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GLUTATHIONE","exact_mass":307.084,"inchikey":"RWSXRVCMGQZWBV-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":306.076729,"smiles":"C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N","spectrum_id":"CCMSLIB00000578258","spectrum_index":397},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GLUCOSAMINATE","exact_mass":195.074,"inchikey":"UFYKDFXCZBTLOO-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":194.066282,"smiles":"C(C(C(C(C(C(=O)O)N)O)O)O)O","spectrum_id":"CCMSLIB00000578259","spectrum_index":398},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-ACETYL-DL-GLUTAMIC ACID","exact_mass":189.064,"inchikey":"RFMMMVDNIPUKGG-YFKPBYRVSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":188.05565,"smiles":"O=C(N[C@H](C(=O)O)CCC(=O)O)C","spectrum_id":"CCMSLIB00000578260","spectrum_index":399},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"2,4-DIHYDROXYPTERIDINE\"","exact_mass":164.033,"inchikey":"UYEUUXMDVNYCAM-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":163.025097,"smiles":"O=C2c1nccnc1NC(=O)N2","spectrum_id":"CCMSLIB00000578261","spectrum_index":400},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"6-HYDROXYNICOTINATE","exact_mass":139.027,"inchikey":"BLHCMGRVFXRYRN-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":138.018398,"smiles":"O=C(O)/C1=C/NC(=O)/C=C1","spectrum_id":"CCMSLIB00000578262","spectrum_index":401},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"INOSINE 5'-MONOPHOSPHATE","exact_mass":348.047,"inchikey":"GRSZFWQUAKGDAV-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":347.039873,"smiles":"C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O","spectrum_id":"CCMSLIB00000578263","spectrum_index":402},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-PANTOTHENIC ACID","exact_mass":219.111,"inchikey":"GHOKWGTUZJEAQD-ZETCQYMHSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":218.102845,"smiles":"C(CCNC([C@H](O)C(C)(C)CO)=O)(=O)O","spectrum_id":"CCMSLIB00000578264","spectrum_index":403},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-AMINO-2-METHYLPROPANOATE","exact_mass":103.063,"inchikey":"FUOOLUPWFVMBKG-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":102.054637,"smiles":"CC(C)(C(=O)O)N","spectrum_id":"CCMSLIB00000578265","spectrum_index":404},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ANILINE-2-SULFONIC ACID","exact_mass":173.015,"inchikey":"PAYRUJLWNCNPSJ-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":172.006461,"smiles":"C1=CC=C(C=C1)N","spectrum_id":"CCMSLIB00000578266","spectrum_index":405},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"S-CARBOXYMETHYL-L-CYSTEINE","exact_mass":179.025,"inchikey":"GBFLZEXEOZUWRN-VKHMYHEASA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":178.017023,"smiles":"O=C(O)[C@@H](N)CSCC(=O)O","spectrum_id":"CCMSLIB00000578267","spectrum_index":406},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-HISTIDINOL","exact_mass":141.09,"inchikey":"ZQISRDCJNBUVMM-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":140.08166,"smiles":"C1=C(NC=N1)CC(CO)N","spectrum_id":"CCMSLIB00000578269","spectrum_index":407},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"THYMIDINE 5'-MONOPHOSPHATE","exact_mass":322.057,"inchikey":"GYOZYWVXFNDGLU-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":321.049364,"smiles":"CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O","spectrum_id":"CCMSLIB00000578270","spectrum_index":408},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"NORLEUCINE","exact_mass":131.095,"inchikey":"LRQKBLKVPFOOQJ-YFKPBYRVSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":130.086005,"smiles":"O=C(O)[C@@H](N)CCCC","spectrum_id":"CCMSLIB00000578271","spectrum_index":409},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ADENOSINE","exact_mass":267.097,"inchikey":"OIRDTQYFTABQOQ-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":266.089306,"smiles":"C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O","spectrum_id":"CCMSLIB00000578272","spectrum_index":410},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-SACCHARIC ACID","exact_mass":210.038,"inchikey":"DSLZVSRJTYRBFB-LLEIAEIESA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":209.029569,"smiles":"[C@H]([C@@H]([C@@H](C(=O)O)O)O)([C@H](C(=O)O)O)O","spectrum_id":"CCMSLIB00000578273","spectrum_index":411},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-HYDROXYBUTANOIC ACID","exact_mass":104.047,"inchikey":"WHBMMWSBFZVSSR-GSVOUGTGSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":103.038603,"smiles":"O[C@@H](CC(=O)O)C","spectrum_id":"CCMSLIB00000578274","spectrum_index":412},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-IMIDAZOLEACETIC ACID","exact_mass":126.043,"inchikey":"PRJKNHOMHKJCEJ-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":125.034265,"smiles":"C1=C(NC=N1)CC(=O)O","spectrum_id":"CCMSLIB00000578275","spectrum_index":413},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CYTIDINE 5'-TRIPHOSPHATE","exact_mass":482.985,"inchikey":"PCDQPRRSZKQHHS-UHFFFAOYSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":481.98,"smiles":"C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O","spectrum_id":"CCMSLIB00000578277","spectrum_index":414},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"3',5'-CYCLIC AMP\"","exact_mass":329.053,"inchikey":"IVOMOUWHDPKRLL-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":328.045325,"smiles":"C1C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O1)O","spectrum_id":"CCMSLIB00000578278","spectrum_index":415},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-METHIONINE SULFOXIMINE","exact_mass":180.057,"inchikey":"SXTAYKAGBXMACB-DPVSGNNYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":179.048529,"smiles":"O=S(=N)(C)CC[C@@H](C(=O)O)N","spectrum_id":"CCMSLIB00000578279","spectrum_index":416},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CIS-4-HYDROXY-D-PROLINE","exact_mass":131.058,"inchikey":"PMMYEEVYMWASQN-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":130.04966,"smiles":"C1C(CNC1C(=O)O)O","spectrum_id":"CCMSLIB00000578280","spectrum_index":417},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-AMINOBUTANOATE","exact_mass":103.063,"inchikey":"BTCSSZJGUNDROE-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":102.054593,"smiles":"C(CC(=O)O)CN","spectrum_id":"CCMSLIB00000578281","spectrum_index":418},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FORMYL-L-METHIONYL PEPTIDE","exact_mass":177.046,"inchikey":"PYUSHNKNPOHWEZ-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":176.037696,"smiles":"CSCCC(C(=O)O)NC=O","spectrum_id":"CCMSLIB00000578282","spectrum_index":419},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-HYDROXY-L-TRYPTOPHAN","exact_mass":220.085,"inchikey":"LDCYZAJDBXYCGN-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":219.076979,"smiles":"C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N","spectrum_id":"CCMSLIB00000578283","spectrum_index":420},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-ALANINE","exact_mass":89.0477,"inchikey":"QNAYBMKLOCPYGJ-UWTATZPHSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":88.038896,"smiles":"C(=O)([C@@H](C)N)O","spectrum_id":"CCMSLIB00000578284","spectrum_index":421},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-HISTIDINE","exact_mass":155.069,"inchikey":"HNDVDQJCIGZPNO-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":154.061119,"smiles":"C1=C(NC=N1)CC(C(=O)O)N","spectrum_id":"CCMSLIB00000578286","spectrum_index":422},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"OPHTHALMIC ACID","exact_mass":289.127,"inchikey":"SPLUHYDIQKURQW-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":288.120352,"smiles":"CCC(C(=O)N(CC(=O)O)C(=O)CCC(C(=O)O)N)N","spectrum_id":"CCMSLIB00000578289","spectrum_index":423},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-HYDROXYBUTYRIC ACID","exact_mass":104.047,"inchikey":"AFENDNXGAFYKQO-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":103.038615,"smiles":"CCC(C(=O)O)O","spectrum_id":"CCMSLIB00000578291","spectrum_index":424},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"STACHYOSE","exact_mass":666.222,"inchikey":"UQZIYBXSHAGNOE-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":665.215378,"smiles":"C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O","spectrum_id":"CCMSLIB00000578292","spectrum_index":425},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2'-DEOXYCYTIDINE 5'-DIPHOSPHATE","exact_mass":387.023,"inchikey":"FTDHDKPUHBLBTL-SHYZEUOFSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":386.016281,"smiles":"[P](O)(=O)(O[P](=O)(O)O)OC[C@@H]1[C@H](C[C@@H](O1)N2C(=O)N=C(N)C=C2)O","spectrum_id":"CCMSLIB00000578293","spectrum_index":426},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-HYDROXYKYNURENINE","exact_mass":224.08,"inchikey":"VCKPUUFAIGNJHC-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":223.071968,"smiles":"C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N","spectrum_id":"CCMSLIB00000578295","spectrum_index":427},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-HYDROXY-L-PHENYLGLYCINE","exact_mass":167.058,"inchikey":"LJCWONGJFPCTTL-ZETCQYMHSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":166.049859,"smiles":"O=C(O)[C@@H](N)c1ccc(O)cc1","spectrum_id":"CCMSLIB00000578296","spectrum_index":428},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-ACETYL-DL-SERINE","exact_mass":147.053,"inchikey":"JJIHLJJYMXLCOY-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":146.044643,"smiles":"O=C(O)C(NC(=O)C)CO","spectrum_id":"CCMSLIB00000578297","spectrum_index":429},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"URIDINE 5'-DIPHOSPHATE","exact_mass":404.002,"inchikey":"XCCTYIAWTASOJW-PSQAKQOGSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":402.994938,"smiles":"C(O[P](O[P](O)(=O)O)(=O)O)[C@H]1[C@@H]([C@@H]([C@H](O1)N2C=CC(NC2=O)=O)O)O","spectrum_id":"CCMSLIB00000578298","spectrum_index":430},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-METHYGLUTARIC ACID","exact_mass":146.058,"inchikey":"XJMMNTGIMDZPMU-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":145.049368,"smiles":"O=C(O)CC(C)CC(=O)O","spectrum_id":"CCMSLIB00000578299","spectrum_index":431},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SORBATE","exact_mass":112.052,"inchikey":"WSWCOQWTEOXDQX-MQQKCMAXSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":111.043733,"smiles":"O=C(O)\\C=C\\C=C\\C","spectrum_id":"CCMSLIB00000578300","spectrum_index":432},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-HYDROXYBENZOATE","exact_mass":138.032,"inchikey":"FJKROLUGYXJWQN-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":137.023146,"smiles":"C1=CC(=CC=C1C(=O)O)O","spectrum_id":"CCMSLIB00000578301","spectrum_index":433},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"TYRAMINE","exact_mass":137.084,"inchikey":"DZGWFCGJZKJUFP-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":136.075584,"smiles":"C1=CC(=CC=C1CCN)O","spectrum_id":"CCMSLIB00000578302","spectrum_index":434},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CORTISOL","exact_mass":362.209,"inchikey":"JYGXADMDTFJGBT-VWUMJDOOSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":361.202647,"smiles":"[C@H]34[C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)[C@@H](O)C[C@@]3([C@](C(CO)=O)(O)CC4)C","spectrum_id":"CCMSLIB00000578303","spectrum_index":435},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-HYDROXYBENZALDEHYDE","exact_mass":122.037,"inchikey":"IAVREABSGIHHMO-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":121.02811,"smiles":"O=Cc1cc(O)ccc1","spectrum_id":"CCMSLIB00000578304","spectrum_index":436},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"XANTHURENIC ACID","exact_mass":205.038,"inchikey":"FBZONXHGGPHHIY-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":204.029482,"smiles":"C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O","spectrum_id":"CCMSLIB00000578305","spectrum_index":437},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MELATONIN","exact_mass":232.121,"inchikey":"DRLFMBDRBRZALE-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":231.113567,"smiles":"CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC","spectrum_id":"CCMSLIB00000578306","spectrum_index":438},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MALEIC ACID","exact_mass":116.011,"inchikey":"VZCYOOQTPOCHFL-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":115.002253,"smiles":"C(=CC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00000578307","spectrum_index":439},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-HYDROXY-2-QUINOLINECARBOXYLIC ACID","exact_mass":189.043,"inchikey":"HCZHHEIFKROPDY-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":188.034534,"smiles":"C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O","spectrum_id":"CCMSLIB00000578308","spectrum_index":440},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-HYDROXYBENZYL ALCOHOL","exact_mass":124.052,"inchikey":"OKVJCVWFVRATSG-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":123.043794,"smiles":"OCc1cc(O)ccc1","spectrum_id":"CCMSLIB00000578309","spectrum_index":441},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-TRYPTOPHANAMIDE","exact_mass":203.106,"inchikey":"JLSKPBDKNIXMBS-VIFPVBQESA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":202.097943,"smiles":"O=C([C@H](Cc1c[nH]c2c1cccc2)N)N","spectrum_id":"CCMSLIB00000578310","spectrum_index":442},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"2,3-DIHYDROXYBENZOATE\"","exact_mass":154.027,"inchikey":"GLDQAMYCGOIJDV-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.01816,"smiles":"C1=CC(=C(C(=C1)O)O)C(=O)O","spectrum_id":"CCMSLIB00000578312","spectrum_index":443},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"INDOLE-3-ETHANOL","exact_mass":161.084,"inchikey":"MBBOMCVGYCRMEA-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":160.075708,"smiles":"C1=CC=C2C(=C1)C(=CN2)CCO","spectrum_id":"CCMSLIB00000578313","spectrum_index":444},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FERULATE","exact_mass":194.058,"inchikey":"KSEBMYQBYZTDHS-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":193.049975,"smiles":"COC1=C(C=CC(=C1)C=CC(=O)O)O","spectrum_id":"CCMSLIB00000578314","spectrum_index":445},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"GLYCOCHOLATE","exact_mass":465.309,"inchikey":"RFDAIACWWDREDC-RGWSMLPJSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":464.301778,"smiles":"OC(=O)CNC(=O)CC[C@@H](C)[C@H]2CC[C@H]3C4[C@H](O)C[C@@H]1C[C@H](O)CC[C@]1(C)[C@H]4C[C@H](O)[C@]23C","spectrum_id":"CCMSLIB00000578315","spectrum_index":446},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"THIOPURINE S-METHYLETHER","exact_mass":166.031,"inchikey":"UIJIQXGRFSPYQW-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":165.022937,"smiles":"CSc1c2nc[nH]c2ncn1","spectrum_id":"CCMSLIB00000578316","spectrum_index":447},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"CATECHOL","exact_mass":110.037,"inchikey":"YCIMNLLNPGFGHC-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":109.028055,"smiles":"C1=CC=C(C(=C1)O)O","spectrum_id":"CCMSLIB00000578318","spectrum_index":448},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"3,4-DIHYDROXYBENZOATE\"","exact_mass":154.027,"inchikey":"YQUVCSBJEUQKSH-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.018204,"smiles":"C1=CC(=C(C=C1C(=O)O)O)O","spectrum_id":"CCMSLIB00000578319","spectrum_index":449},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-HYDROXYPHENYLACETIC ACID","exact_mass":152.047,"inchikey":"IWYDHOAUDWTVEP-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":151.038882,"smiles":"O=C(O)C(O)c1ccccc1","spectrum_id":"CCMSLIB00000578320","spectrum_index":450},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"10-HYDROXYDECANOATE","exact_mass":188.141,"inchikey":"YJCJVMMDTBEITC-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":187.133069,"smiles":"O=C(O)CCCCCCCCCO","spectrum_id":"CCMSLIB00000578321","spectrum_index":451},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"3,4-DIHYDROXYPHENYLACETATE\"","exact_mass":168.042,"inchikey":"CFFZDZCDUFSOFZ-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.033891,"smiles":"C1=CC(=C(C=C1CC(=O)O)O)O","spectrum_id":"CCMSLIB00000578322","spectrum_index":452},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N6-(DELTA2-ISOPENTENYL)-ADENINE","exact_mass":203.117,"inchikey":"HYVABZIGRDEKCD-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":202.109082,"smiles":"CC(=CCNC1=NC=NC2=C1NC=N2)C","spectrum_id":"CCMSLIB00000578323","spectrum_index":453},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"METHYL VANILLATE","exact_mass":182.058,"inchikey":"WKOLLVMJNQIZCI-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":181.049663,"smiles":"COC1=C(C=CC(=C1)C(=O)O)O","spectrum_id":"CCMSLIB00000578324","spectrum_index":454},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-HYDROXYANTHRANILATE","exact_mass":153.043,"inchikey":"WJXSWCUQABXPFS-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":152.034175,"smiles":"C1=CC(=C(C(=C1)O)N)C(=O)O","spectrum_id":"CCMSLIB00000578325","spectrum_index":455},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"INDOLE-3-ACETAMIDE","exact_mass":174.079,"inchikey":"ZOAMBXDOGPRZLP-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":173.071035,"smiles":"O=C(Cc1c[nH]c2c1cccc2)N","spectrum_id":"CCMSLIB00000578326","spectrum_index":456},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HIPPURATE","exact_mass":179.058,"inchikey":"QIAFMBKCNZACKA-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":178.050075,"smiles":"C1=CC=C(C=C1)C(=O)NCC(=O)O","spectrum_id":"CCMSLIB00000578327","spectrum_index":457},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ETHYLMALONIC ACID","exact_mass":132.042,"inchikey":"UKFXDFUAPNAMPJ-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":131.033626,"smiles":"O=C(O)C(C(=O)O)CC","spectrum_id":"CCMSLIB00000578328","spectrum_index":458},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"3,5-DIIODO-L-THYRONINE\"","exact_mass":524.893,"inchikey":"ZHSOTLOTTDYIIK-CYBMUJFWSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":523.89,"smiles":"[NH3+][C@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C([O-])=O","spectrum_id":"CCMSLIB00000578329","spectrum_index":459},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"FUMARATE","exact_mass":116.011,"inchikey":"VZCYOOQTPOCHFL-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":115.002279,"smiles":"C(=CC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00000578330","spectrum_index":460},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-HYDROXYBENZALDEHYDE","exact_mass":122.037,"inchikey":"RGHHSNMVTDWUBI-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":121.028126,"smiles":"O=Cc1ccc(O)cc1","spectrum_id":"CCMSLIB00000578331","spectrum_index":461},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(2-HYDROXYPHENYL)PROPANOATE","exact_mass":166.063,"inchikey":"CJBDUOMQLFKVQC-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":165.054616,"smiles":"O=C(O)CCc1ccccc1O","spectrum_id":"CCMSLIB00000578332","spectrum_index":462},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-AMINOPHENOL","exact_mass":109.053,"inchikey":"CDAWCLOXVUBKRW-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":108.044028,"smiles":"Oc1ccccc1N","spectrum_id":"CCMSLIB00000578335","spectrum_index":463},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-AMINO-4-HYDROXYBENZOIC ACID","exact_mass":153.043,"inchikey":"MRBKRZAPGUCWOS-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":152.034212,"smiles":"Oc1c(N)cc(C(=O)O)cc1","spectrum_id":"CCMSLIB00000578336","spectrum_index":464},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DIHYDROXYMANDELIC ACID","exact_mass":184.037,"inchikey":"RGHMISIYKIHAJW-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":183.028971,"smiles":"O=C(O)C(O)c1cc(O)c(O)cc1","spectrum_id":"CCMSLIB00000578337","spectrum_index":465},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ANTHRANILATE","exact_mass":137.048,"inchikey":"RWZYAGGXGHYGMB-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":136.039063,"smiles":"C1=CC=C(C(=C1)C(=O)O)N","spectrum_id":"CCMSLIB00000578338","spectrum_index":466},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"2,5-DIHYDROXYBENZOATE\"","exact_mass":154.027,"inchikey":"WXTMDXOMEHJXQO-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":153.018228,"smiles":"C1=CC(=C(C=C1O)C(=O)O)O","spectrum_id":"CCMSLIB00000578339","spectrum_index":467},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-METHYLMALEATE","exact_mass":130.027,"inchikey":"HNEGQIOMVPPMNR-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":129.018029,"smiles":"CC(=CC(=O)O)C(=O)O","spectrum_id":"CCMSLIB00000578340","spectrum_index":468},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"DETHIOBIOTIN","exact_mass":214.132,"inchikey":"AUTOLBMXDDTRRT-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":213.123875,"smiles":"CC1C(NC(=O)N1)CCCCCC(=O)O","spectrum_id":"CCMSLIB00000578342","spectrum_index":469},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-ACETYLSEROTONIN","exact_mass":218.106,"inchikey":"MVAWJSIDNICKHF-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":217.097654,"smiles":"CC(=O)NCCC1=CNC2=C1C=C(C=C2)O","spectrum_id":"CCMSLIB00000578344","spectrum_index":470},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"AZELAIC ACID","exact_mass":188.105,"inchikey":"BDJRBEYXGGNYIS-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":187.096706,"smiles":"C(CCCC(=O)O)CCCC(=O)O","spectrum_id":"CCMSLIB00000578346","spectrum_index":471},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MONO-METHYL GLUTARATE","exact_mass":146.058,"inchikey":"IBMRTYCHDPMBFN-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":145.049403,"smiles":"O=C(O)CCCC(=O)OC","spectrum_id":"CCMSLIB00000578347","spectrum_index":472},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"N-ACETYL-L-LEUCINE","exact_mass":173.105,"inchikey":"WXNXCEHXYPACJF-ZETCQYMHSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":172.096852,"smiles":"O=C(N[C@H](C(=O)O)CC(C)C)C","spectrum_id":"CCMSLIB00000578349","spectrum_index":473},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"2',4'-DIHYDROXYACETOPHENONE\"","exact_mass":152.047,"inchikey":"SULYEHHGGXARJS-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":151.038865,"smiles":"O=C(c1ccc(O)cc1O)C","spectrum_id":"CCMSLIB00000578350","spectrum_index":474},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"2-OXOADIPATE","exact_mass":160.037,"inchikey":"FGSBNBBHOZHUBO-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":159.028766,"smiles":"C(CC(=O)C(=O)O)CC(=O)O","spectrum_id":"CCMSLIB00000578351","spectrum_index":475},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-METHOXY-4-HYDROXYMANDELATE","exact_mass":198.053,"inchikey":"CGQCWMIAEPEHNQ-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":197.044779,"smiles":"COC1=C(C=CC(=C1)C(C(=O)O)O)O","spectrum_id":"CCMSLIB00000578353","spectrum_index":476},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HOMOVANILLATE","exact_mass":182.058,"inchikey":"QRMZSPFSDQBLIX-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":181.049727,"smiles":"COC1=C(C=CC(=C1)CC(=O)O)O","spectrum_id":"CCMSLIB00000578354","spectrum_index":477},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"4-QUINOLINECARBOXYLIC ACID","exact_mass":173.048,"inchikey":"VQMSRUREDGBWKT-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":172.039345,"smiles":"O=C(O)c1c2ccccc2ncc1","spectrum_id":"CCMSLIB00000578355","spectrum_index":478},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"\"1-METHYL-6,7-DIHYDROXY-1,2,3,4-TETRAHYDROISOQUINOLINE\"","exact_mass":179.095,"inchikey":"IBRKLUSXDYATLG-LURJTMIESA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":178.086391,"smiles":"c12c(cc(c(c1)O)O)[C@@H](NCC2)C","spectrum_id":"CCMSLIB00000578356","spectrum_index":479},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SALICYLAMIDE","exact_mass":137.048,"inchikey":"SKZKKFZAGNVIMN-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":136.039215,"smiles":"O=C(c1ccccc1O)N","spectrum_id":"CCMSLIB00000578357","spectrum_index":480},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-HYDROXYBENZOATE","exact_mass":138.032,"inchikey":"IJFXRHURBJZNAO-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":137.023105,"smiles":"C1=CC(=CC(=C1)O)C(=O)O","spectrum_id":"CCMSLIB00000578358","spectrum_index":481},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"HOMOGENTISATE","exact_mass":168.042,"inchikey":"IGMNYECMUMZDDF-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":167.033958,"smiles":"C1=CC(=C(C=C1O)CC(=O)O)O","spectrum_id":"CCMSLIB00000578359","spectrum_index":482},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"INDOLE-3-ACETALDEHYDE","exact_mass":159.068,"inchikey":"WHOOUMGHGSPMGR-UHFFFAOYSA-N","instrument":"Orbitrap","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":158.059966,"smiles":"C1=CC=C2C(=C1)C(=CN2)CC=O","spectrum_id":"CCMSLIB00000578360","spectrum_index":483},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-HYDROXYPHENYLACETATE","exact_mass":152.047,"inchikey":"FVMDYYGIDFPZAX-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":151.038591,"smiles":"C1=CC(=CC(=C1)O)CC(=O)O","spectrum_id":"CCMSLIB00000578361","spectrum_index":484},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"3-(4-HYDROXYPHENYL)LACTATE","exact_mass":182.058,"inchikey":"JVGVDSSUAVXRDY-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":181.049714,"smiles":"C1=CC(=CC=C1CC(C(=O)O)O)O","spectrum_id":"CCMSLIB00000578364","spectrum_index":485},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"BIOTIN","exact_mass":244.088,"inchikey":"YBJHBAHKTGYVGT-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":243.080792,"smiles":"C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2","spectrum_id":"CCMSLIB00000578365","spectrum_index":486},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"5-HYDROXYINDOLEACETATE","exact_mass":191.058,"inchikey":"DUUGKQCEGZLZNO-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":190.050096,"smiles":"C1=CC2=C(C=C1O)C(=CN2)CC(=O)O","spectrum_id":"CCMSLIB00000578366","spectrum_index":487},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"PHENYLACETIC ACID","exact_mass":136.052,"inchikey":"WLJVXDMOQOGPHL-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":135.04386,"smiles":"C1=CC=C(C=C1)CC(=O)O","spectrum_id":"CCMSLIB00000578367","spectrum_index":488},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"RESORCINOL MONOACETATE","exact_mass":152.047,"inchikey":"ZZPKZRHERLGEKA-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":151.038897,"smiles":"O=C(Oc1cccc(O)c1)C","spectrum_id":"CCMSLIB00000578368","spectrum_index":489},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"ETHYL 3-INDOLEACETATE","exact_mass":203.095,"inchikey":"HUDBDWIQSIGUDI-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":202.086613,"smiles":"O=C(Cc1c[nH]c2c1cccc2)OCC","spectrum_id":"CCMSLIB00000578369","spectrum_index":490},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-FRUCTOSE","exact_mass":180.063,"inchikey":"BJHIKXHVCXFQLS-ZXEDONINSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":179.055152,"smiles":"OCC(=O)[C@@H](O)[C@@H](O)[C@@H](O)CO","spectrum_id":"CCMSLIB00000578370","spectrum_index":491},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"XYLITOL","exact_mass":152.068,"inchikey":"HEBKCHPVOIAQTA-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":151.060061,"smiles":"C(C(C(C(CO)O)O)O)O","spectrum_id":"CCMSLIB00000578372","spectrum_index":492},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"SUCROSE","exact_mass":342.116,"inchikey":"CZMRCDWAGMRECN-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.108834,"smiles":"C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O","spectrum_id":"CCMSLIB00000578375","spectrum_index":493},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"MANNITOL","exact_mass":182.079,"inchikey":"FBPFZTCFMRRESA-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":181.070838,"smiles":"C(C(C(C(C(CO)O)O)O)O)O","spectrum_id":"CCMSLIB00000578376","spectrum_index":494},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-GULONIC ACID GAMA-LACTONE","exact_mass":178.048,"inchikey":"RGHNJXZEOKUKBD-QTBDOELSSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":177.039531,"smiles":"O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO","spectrum_id":"CCMSLIB00000578379","spectrum_index":495},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"D-(+)-CELLOBIOSE","exact_mass":342.116,"inchikey":"GUBGYTABKSRVRQ-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":341.108827,"smiles":"C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O","spectrum_id":"CCMSLIB00000578380","spectrum_index":496},{"adduct":"[M-H]-","analyzer":null,"charge":1,"chromatography":null,"compound_name":"L-ARABITOL","exact_mass":152.068,"inchikey":"HEBKCHPVOIAQTA-UHFFFAOYSA-N","instrument":"Q-Exactive Plus","instrument_model":null,"instrument_vendor":null,"ion_mode":"Negative","ion_source":"LC-ESI","ionization":null,"precursor_mz":151.059984,"smiles":"C(C(C(C(CO)O)O)O)O","spectrum_id":"CCMSLIB00000578381","spectrum_index":497}]
