{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST003362","ANALYSIS_ID":"AN005504","PROJECT_ID":"PR002088","VERSION":"1","CREATED_ON":"August 1, 2024, 5:46 pm"},

"PROJECT":{"PROJECT_TITLE":"Metabolomics analysis of Glioblastoma (GBM) cell line U251 labeled by 13C-glutamine after treatment with pimozide","PROJECT_SUMMARY":"Glioblastoma (GBM) cell line U251 was treated with antipsychotic drug pimozide (3 uM) for 24 hr, and then labeled with 13C-glutamine (2 mM) for 1 hr. Cells were collected and extracted for metabolites and analyzed by LC-MS. Our data showed that pimozide treatment significantly increased 13C-labeled glutamine uptake and subsequent consumption, including anaplerosis of metabolites for tricarboxylic acid (TCA) cycle and de novo fatty acid synthesis derived from glutamine-mediated reductive carboxylation process.","INSTITUTE":"The Ohio State University","DEPARTMENT":"Radiation Oncology","LAST_NAME":"Guo","FIRST_NAME":"Deliang","ADDRESS":"Department of Radiation Oncology, Ohio State Comprehensive Cancer Center, Arthur G. James Cancer Hospital and Richard J. Solove Research Institute, and College of Medicine at The Ohio State University, Columbus, OH 43210, USA.","EMAIL":"deliang.guo@osumc.edu","PHONE":"6143663774"},

"STUDY":{"STUDY_TITLE":"Metabolomics analysis of Glioblastoma (GBM) cell line U251 labeled by 13C-glutamine after treatment with pimozide","STUDY_SUMMARY":"Glioblastoma (GBM) cell line U251 was treated with antipsychotic drug pimozide (3 uM) for 24 hr, and then labeled with 13C-glutamine (2 mM) for 1 hr. Cells were collected and extracted for metabolites and analyzed by LC-MS. Our data showed that pimozide treatment significantly increased 13C-labeled glutamine uptake and subsequent consumption, including anaplerosis of metabolites for tricarboxylic acid (TCA) cycle and de novo fatty acid synthesis derived from glutamine-mediated reductive carboxylation process.","INSTITUTE":"The Ohio State University","LAST_NAME":"Guo","FIRST_NAME":"Deliang","ADDRESS":"Department of Radiation Oncology, Ohio State Comprehensive Cancer Center, Arthur G. James Cancer Hospital and Richard J. Solove Research Institute, and College of Medicine at The Ohio State University, Columbus, OH 43210, USA.","EMAIL":"deliang.guo@osumc.edu","PHONE":"6143663774"},

"SUBJECT":{"SUBJECT_TYPE":"Cultured cells","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"1",
"Sample ID":"LCFA_Control_1",
"Factors":{"Sample source":"Human glioblastoma U251 cell line","Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"LCFA_Control_1.mzML"}
},
{
"Subject ID":"2",
"Sample ID":"LCFA_Control_2",
"Factors":{"Sample source":"Human glioblastoma U251 cell line","Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"LCFA_Control_2.mzML"}
},
{
"Subject ID":"3",
"Sample ID":"LCFA_Control_3",
"Factors":{"Sample source":"Human glioblastoma U251 cell line","Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"LCFA_Control_3.mzML"}
},
{
"Subject ID":"4",
"Sample ID":"LCFA_Control_4",
"Factors":{"Sample source":"Human glioblastoma U251 cell line","Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"LCFA_Control_4.mzML"}
},
{
"Subject ID":"5",
"Sample ID":"LCFA_Pimozide_1",
"Factors":{"Sample source":"Human glioblastoma U251 cell line","Treatment":"Pimozide"},
"Additional sample data":{"RAW_FILE_NAME":"LCFA_Pimozide_1.mzML"}
},
{
"Subject ID":"6",
"Sample ID":"LCFA_Pimozide_2",
"Factors":{"Sample source":"Human glioblastoma U251 cell line","Treatment":"Pimozide"},
"Additional sample data":{"RAW_FILE_NAME":"LCFA_Pimozide_2.mzML"}
},
{
"Subject ID":"7",
"Sample ID":"LCFA_Pimozide_3",
"Factors":{"Sample source":"Human glioblastoma U251 cell line","Treatment":"Pimozide"},
"Additional sample data":{"RAW_FILE_NAME":"LCFA_Pimozide_3.mzML"}
},
{
"Subject ID":"8",
"Sample ID":"LCFA_Pimozide_4",
"Factors":{"Sample source":"Human glioblastoma U251 cell line","Treatment":"Pimozide"},
"Additional sample data":{"RAW_FILE_NAME":"LCFA_Pimozide_4.mzML"}
},
{
"Subject ID":"9",
"Sample ID":"U251_Control_1_NEG",
"Factors":{"Sample source":"Human glioblastoma U251 cell line","Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"U251_Control_1_NEG.mzML"}
},
{
"Subject ID":"10",
"Sample ID":"U251_Control_1_POS",
"Factors":{"Sample source":"Human glioblastoma U251 cell line","Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"U251_Control_1_POS.mzML"}
},
{
"Subject ID":"11",
"Sample ID":"U251_Control_2_NEG",
"Factors":{"Sample source":"Human glioblastoma U251 cell line","Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"U251_Control_2_NEG.mzML"}
},
{
"Subject ID":"12",
"Sample ID":"U251_Control_2_POS",
"Factors":{"Sample source":"Human glioblastoma U251 cell line","Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"U251_Control_2_POS.mzML"}
},
{
"Subject ID":"13",
"Sample ID":"U251_Control_3_NEG",
"Factors":{"Sample source":"Human glioblastoma U251 cell line","Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"U251_Control_3_NEG.mzML"}
},
{
"Subject ID":"14",
"Sample ID":"U251_Control_3_POS",
"Factors":{"Sample source":"Human glioblastoma U251 cell line","Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"U251_Control_3_POS.mzML"}
},
{
"Subject ID":"15",
"Sample ID":"U251_Control_4_NEG",
"Factors":{"Sample source":"Human glioblastoma U251 cell line","Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"U251_Control_4_NEG.mzML"}
},
{
"Subject ID":"16",
"Sample ID":"U251_Control_4_POS",
"Factors":{"Sample source":"Human glioblastoma U251 cell line","Treatment":"Control"},
"Additional sample data":{"RAW_FILE_NAME":"U251_Control_4_POS.mzML"}
},
{
"Subject ID":"17",
"Sample ID":"U251_Pimozide_1_NEG",
"Factors":{"Sample source":"Human glioblastoma U251 cell line","Treatment":"Pimozide"},
"Additional sample data":{"RAW_FILE_NAME":"U251_Pimozide_1_NEG.mzML"}
},
{
"Subject ID":"18",
"Sample ID":"U251_Pimozide_1_POS",
"Factors":{"Sample source":"Human glioblastoma U251 cell line","Treatment":"Pimozide"},
"Additional sample data":{"RAW_FILE_NAME":"U251_Pimozide_1_POS.mzML"}
},
{
"Subject ID":"19",
"Sample ID":"U251_Pimozide_2_NEG",
"Factors":{"Sample source":"Human glioblastoma U251 cell line","Treatment":"Pimozide"},
"Additional sample data":{"RAW_FILE_NAME":"U251_Pimozide_2_NEG.mzML"}
},
{
"Subject ID":"20",
"Sample ID":"U251_Pimozide_2_POS",
"Factors":{"Sample source":"Human glioblastoma U251 cell line","Treatment":"Pimozide"},
"Additional sample data":{"RAW_FILE_NAME":"U251_Pimozide_2_POS.mzML"}
},
{
"Subject ID":"21",
"Sample ID":"U251_Pimozide_3_NEG",
"Factors":{"Sample source":"Human glioblastoma U251 cell line","Treatment":"Pimozide"},
"Additional sample data":{"RAW_FILE_NAME":"U251_Pimozide_3_NEG.mzML"}
},
{
"Subject ID":"22",
"Sample ID":"U251_Pimozide_3_POS",
"Factors":{"Sample source":"Human glioblastoma U251 cell line","Treatment":"Pimozide"},
"Additional sample data":{"RAW_FILE_NAME":"U251_Pimozide_3_POS.mzML"}
},
{
"Subject ID":"23",
"Sample ID":"U251_Pimozide_4_NEG",
"Factors":{"Sample source":"Human glioblastoma U251 cell line","Treatment":"Pimozide"},
"Additional sample data":{"RAW_FILE_NAME":"U251_Pimozide_4_NEG.mzML"}
},
{
"Subject ID":"24",
"Sample ID":"U251_Pimozide_4_POS",
"Factors":{"Sample source":"Human glioblastoma U251 cell line","Treatment":"Pimozide"},
"Additional sample data":{"RAW_FILE_NAME":"U251_Pimozide_4_POS.mzML"}
},
{
"Subject ID":"25",
"Sample ID":"U251_UNLABELED_NEG",
"Factors":{"Sample source":"Human glioblastoma U251 cell line","Treatment":"NA"},
"Additional sample data":{"RAW_FILE_NAME":"U251_UNLABELED_NEG.mzML"}
},
{
"Subject ID":"26",
"Sample ID":"U251_UNLABELED_NEG_2",
"Factors":{"Sample source":"Human glioblastoma U251 cell line","Treatment":"NA"},
"Additional sample data":{"RAW_FILE_NAME":"U251_UNLABELED_NEG_2.mzML"}
},
{
"Subject ID":"27",
"Sample ID":"U251_UNLABELED_POS",
"Factors":{"Sample source":"Human glioblastoma U251 cell line","Treatment":"NA"},
"Additional sample data":{"RAW_FILE_NAME":"U251_UNLABELED_POS.mzML"}
},
{
"Subject ID":"28",
"Sample ID":"U251_UNLABELED_POS_2",
"Factors":{"Sample source":"Human glioblastoma U251 cell line","Treatment":"NA"},
"Additional sample data":{"RAW_FILE_NAME":"U251_UNLABELED_POS_2.mzML"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"1) For labelled Group: 3 million U251 cells were seeded in a 15-cm dish for 24 hr, then treated with/without the drug (Pimozide: 3 µM) in a fresh medium containing 1% FBS, 5 mM glucose, 4 mM glutamine for another 24 hr. After drug treatment, cells were deprived for 1 hr with a serum-free medium containing 5 mM glucose, 0 mM glutamine, and 1 mM pyruvate. 2 mM 13C(U)-glutamine was added to the media and incubated for 1 hr. The cells were washed twice with cold PBS and quenched with cold acetonitrile and ultrapure water (4:3, v:v) for 5 min, and metabolites were extracted for subsequent LC-MS analysis. Long chain fatty acid Control: U251 cells without pimozide treatment. Long chain fatty acid Pimozide: U251 cells with pimozide treatment.","SAMPLE_TYPE":"Glioma cells"},

"TREATMENT":{"TREATMENT_SUMMARY":"3 million U251 cells were seeded in a 15-cm dish for 24 hr, then treated with/without Pimozide (3 µM) in a fresh medium containing 1% FBS, 5 mM glucose, 4 mM glutamine for another 24 hr"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"After treatment, the cells were washed twice with cold PBS and quenched with cold acetonitrile and ultrapure water (4:3, v:v) for 5 min. Metabolites were then extracted for subsequent LC-MS analysis."},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_SUMMARY":"Parallel 2D-LC for polar profiling","CHROMATOGRAPHY_TYPE":"Reversed phase","INSTRUMENT_NAME":"Thermo Dionex Ultimate 3000","COLUMN_NAME":"Waters ACQUITY UPLC HSS T3 (150 x 2.1mm,1.8um)","SOLVENT_A":"100% water; 0.1% formic acid","SOLVENT_B":"100% acetonitrile; 0.1% formic acid","FLOW_GRADIENT":"0 min, 5% B; 0 to 5 min, 5% B; 5 to 6.1 min, 5 to 15% B; 6.1 to 10 min, 15 to 60% B; 10 to 12 min, 60% B; 12 to 14 min, 60% to 100% B; 14 to 27.0 min, 100% to 100% B; 27.0 to 27.1 min, 5% B","FLOW_RATE":"0.4 mL/min","COLUMN_TEMPERATURE":"40"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS"},

"MS":{"INSTRUMENT_NAME":"Thermo Q Exactive HF hybrid Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"POSITIVE","MS_COMMENTS":"FullMS data was collected under both positive and negative mode. XCMS software was used for spectrum deconvolution and MetSign software for metabolite identification, cross-sample peak list alignment, normalization, and statistical analysis.To identify metabolites, 2DLC-MS/MS data was first matched to our in-house database that contains parent ion m/z, MS/MS spectra, and retention time of authentic standards. Threshold for spectral similarity was set ≥ 0.4, while thresholds of retention time difference and m/z variation window were respectively set ≤ 0.15 min and ≤ 5 ppm. 2DLC-MS/MS data without a match with the metabolites in the in-house database were further analyzed using Compound Discoverer software (v 2.0, Thermo Fisher Scientific, Germany), where MS/MS spectra similarity score threshold was set ≥ 40 with a maximum score of 100."},

"MS_METABOLITE_DATA":{
"Units":"Counts",

"Data":[{"Metabolite":"(+)-Allopumiliotoxin 267A(None)","U251_Control_1_POS":"70590.99867","U251_Control_2_POS":"54900.86641","U251_Control_3_POS":"72907.3117","U251_Control_4_POS":"81504.90502","U251_Pimozide_1_POS":"57407.42757","U251_Pimozide_2_POS":"55392.56177","U251_Pimozide_3_POS":"76240.50622","U251_Pimozide_4_POS":"70710.36904"},{"Metabolite":"(+)-Prosopinine(13C_1)","U251_Control_1_POS":"0","U251_Control_2_POS":"0","U251_Control_3_POS":"0","U251_Control_4_POS":"0","U251_Pimozide_1_POS":"0","U251_Pimozide_2_POS":"43334.05838","U251_Pimozide_3_POS":"0","U251_Pimozide_4_POS":"0"},{"Metabolite":"(+)-Prosopinine(13C_8)","U251_Control_1_POS":"0","U251_Control_2_POS":"415871.3372","U251_Control_3_POS":"610796.3852","U251_Control_4_POS":"0","U251_Pimozide_1_POS":"0","U251_Pimozide_2_POS":"450297.5343","U251_Pimozide_3_POS":"0","U251_Pimozide_4_POS":"0"},{"Metabolite":"(+)-Prosopinine(13C_18)","U251_Control_1_POS":"114450.1472","U251_Control_2_POS":"0","U251_Control_3_POS":"105246.202","U251_Control_4_POS":"0","U251_Pimozide_1_POS":"0","U251_Pimozide_2_POS":"0","U251_Pimozide_3_POS":"0","U251_Pimozide_4_POS":"112063.1833"},{"Metabolite":"(+)-Prosopinine(None)","U251_Control_1_POS":"242222.8335","U251_Control_2_POS":"194811.8487","U251_Control_3_POS":"221660.7329","U251_Control_4_POS":"123895.4018","U251_Pimozide_1_POS":"200187.1929","U251_Pimozide_2_POS":"0","U251_Pimozide_3_POS":"274787.3838","U251_Pimozide_4_POS":"0"},{"Metabolite":"(10E,12E)-9,14-Dihydroxy-10,12-octadecadienoic acid*,*9,10-DiHODE(None)","U251_Control_1_POS":"391371.7094","U251_Control_2_POS":"613961.6009","U251_Control_3_POS":"1014875.778","U251_Control_4_POS":"879379.0088","U251_Pimozide_1_POS":"701581.8455","U251_Pimozide_2_POS":"675762.0133","U251_Pimozide_3_POS":"703993.767","U251_Pimozide_4_POS":"996368.344"},{"Metabolite":"(1S,2R,5S)-2-Isopropyl-5-methylcyclohexyl 3-oxobutanoate(13C_8)","U251_Control_1_POS":"498564.7575","U251_Control_2_POS":"0","U251_Control_3_POS":"638556.7867","U251_Control_4_POS":"465164.9345","U251_Pimozide_1_POS":"534785.1995","U251_Pimozide_2_POS":"291376.8704","U251_Pimozide_3_POS":"0","U251_Pimozide_4_POS":"705881.6243"},{"Metabolite":"(1S,2R,5S)-2-Isopropyl-5-methylcyclohexyl 3-oxobutanoate(None)","U251_Control_1_POS":"747897.8883","U251_Control_2_POS":"410346.4977","U251_Control_3_POS":"423668.6153","U251_Control_4_POS":"417954.6991","U251_Pimozide_1_POS":"399640.0386","U251_Pimozide_2_POS":"366369.0713","U251_Pimozide_3_POS":"391847.0369","U251_Pimozide_4_POS":"750879.7707"},{"Metabolite":"(1Z,5Z)-1,5-Cyclooctadiene(13C_1)","U251_Control_1_POS":"0","U251_Control_2_POS":"0","U251_Control_3_POS":"0","U251_Control_4_POS":"0","U251_Pimozide_1_POS":"0","U251_Pimozide_2_POS":"0","U251_Pimozide_3_POS":"0","U251_Pimozide_4_POS":"18303.6256"},{"Metabolite":"(1Z,5Z)-1,5-Cyclooctadiene(None)","U251_Control_1_POS":"1380435.343","U251_Control_2_POS":"1451907.328","U251_Control_3_POS":"1118024.847","U251_Control_4_POS":"1075641.666","U251_Pimozide_1_POS":"914679.3862","U251_Pimozide_2_POS":"1010345.016","U251_Pimozide_3_POS":"1188863.818","U251_Pimozide_4_POS":"1062704.594"},{"Metabolite":"(2E,4E,7E)-2,4,7-Decatrienoic acid*,*(2E,6E,8E)-2,6,8-Decatrienoic acid(None)","U251_Control_1_POS":"0","U251_Control_2_POS":"4605813.848","U251_Control_3_POS":"1142785.415","U251_Control_4_POS":"0","U251_Pimozide_1_POS":"5670093.466","U251_Pimozide_2_POS":"750427.9409","U251_Pimozide_3_POS":"784535.4513","U251_Pimozide_4_POS":"0"},{"Metabolite":"(2E,4Z,7Z)-ethyl 2,4,7-decatrienoate(13C_1)","U251_Control_1_POS":"0","U251_Control_2_POS":"503002.6132","U251_Control_3_POS":"0","U251_Control_4_POS":"0","U251_Pimozide_1_POS":"0","U251_Pimozide_2_POS":"60293.57993","U251_Pimozide_3_POS":"458455.8563","U251_Pimozide_4_POS":"0"},{"Metabolite":"(2E,4Z,7Z)-ethyl 2,4,7-decatrienoate(None)","U251_Control_1_POS":"16685721.42","U251_Control_2_POS":"13055637.68","U251_Control_3_POS":"17552112.29","U251_Control_4_POS":"10840669.26","U251_Pimozide_1_POS":"17575966.38","U251_Pimozide_2_POS":"16454407.98","U251_Pimozide_3_POS":"13640867.68","U251_Pimozide_4_POS":"16649804.06"},{"Metabolite":"(2E,6E,8E)-2,6,8-Decatrienoic acid(13C_1)","U251_Control_1_POS":"0","U251_Control_2_POS":"0","U251_Control_3_POS":"0","U251_Control_4_POS":"0","U251_Pimozide_1_POS":"98768.94199","U251_Pimozide_2_POS":"0","U251_Pimozide_3_POS":"0","U251_Pimozide_4_POS":"290542.5105"},{"Metabolite":"(2E,6E,8E)-2,6,8-Decatrienoic acid(None)","U251_Control_1_POS":"0","U251_Control_2_POS":"3556355.073","U251_Control_3_POS":"1328667.927","U251_Control_4_POS":"3460941.308","U251_Pimozide_1_POS":"2303911.965","U251_Pimozide_2_POS":"4290317.038","U251_Pimozide_3_POS":"3303705.045","U251_Pimozide_4_POS":"0"},{"Metabolite":"(2S,3R,4E,6E)-2-Amino-4,6-tetradecadiene-1,3-diol(13C_1)","U251_Control_1_POS":"0","U251_Control_2_POS":"0","U251_Control_3_POS":"0","U251_Control_4_POS":"0","U251_Pimozide_1_POS":"0","U251_Pimozide_2_POS":"0","U251_Pimozide_3_POS":"1470.760192","U251_Pimozide_4_POS":"0"},{"Metabolite":"(2S,3R,4E,6E)-2-Amino-4,6-tetradecadiene-1,3-diol(None)","U251_Control_1_POS":"391748.4029","U251_Control_2_POS":"840666.9262","U251_Control_3_POS":"359837.3401","U251_Control_4_POS":"440881.652","U251_Pimozide_1_POS":"365757.8298","U251_Pimozide_2_POS":"843050.5603","U251_Pimozide_3_POS":"272606.7333","U251_Pimozide_4_POS":"549618.1116"},{"Metabolite":"(2Z,5Z)-11-Methyl-2,5-dodecadienoic acid*,*12-Tridecynoic acid*,*5-Methyl-2-octyl-3(2H)-furanone(13C_1)","U251_Control_1_POS":"0","U251_Control_2_POS":"0","U251_Control_3_POS":"8054.75123","U251_Control_4_POS":"0","U251_Pimozide_1_POS":"0","U251_Pimozide_2_POS":"0","U251_Pimozide_3_POS":"0","U251_Pimozide_4_POS":"0"},{"Metabolite":"(2Z,5Z)-11-Methyl-2,5-dodecadienoic acid*,*12-Tridecynoic acid*,*5-Methyl-2-octyl-3(2H)-furanone(13C_3)","U251_Control_1_POS":"114126.744","U251_Control_2_POS":"0","U251_Control_3_POS":"0","U251_Control_4_POS":"23389.28655","U251_Pimozide_1_POS":"24417.19255","U251_Pimozide_2_POS":"26467.78016","U251_Pimozide_3_POS":"0","U251_Pimozide_4_POS":"0"},{"Metabolite":"(2Z,5Z)-11-Methyl-2,5-dodecadienoic acid*,*12-Tridecynoic acid*,*5-Methyl-2-octyl-3(2H)-furanone(None)","U251_Control_1_POS":"1094114.942","U251_Control_2_POS":"1123086.801","U251_Control_3_POS":"589158.9427","U251_Control_4_POS":"1178618.87","U251_Pimozide_1_POS":"1104602.612","U251_Pimozide_2_POS":"1010837.278","U251_Pimozide_3_POS":"1185378.543","U251_Pimozide_4_POS":"773780.253"},{"Metabolite":"(3S)-3-(Pentanoyloxy)-4-(trimethylammonio)butanoate(None)","U251_Control_1_POS":"6012801.741","U251_Control_2_POS":"5471548.934","U251_Control_3_POS":"5882996.739","U251_Control_4_POS":"4320864.096","U251_Pimozide_1_POS":"6361355.999","U251_Pimozide_2_POS":"7329556.792","U251_Pimozide_3_POS":"7225983.345","U251_Pimozide_4_POS":"8397082.302"},{"Metabolite":"(4S)-4-{[(9Z)-3-Hydroxy-9-hexadecenoyl]oxy}-4-(trimethylammonio)butanoate(13C_1)","U251_Control_1_POS":"12300.92295","U251_Control_2_POS":"0","U251_Control_3_POS":"29000.84562","U251_Control_4_POS":"47120.28473","U251_Pimozide_1_POS":"44183.97","U251_Pimozide_2_POS":"59724.03549","U251_Pimozide_3_POS":"50396.82812","U251_Pimozide_4_POS":"49294.27988"},{"Metabolite":"(4S)-4-{[(9Z)-3-Hydroxy-9-hexadecenoyl]oxy}-4-(trimethylammonio)butanoate(None)","U251_Control_1_POS":"473619.3879","U251_Control_2_POS":"723400.3236","U251_Control_3_POS":"453074.9781","U251_Control_4_POS":"487764.3445","U251_Pimozide_1_POS":"472350.5517","U251_Pimozide_2_POS":"261797.4447","U251_Pimozide_3_POS":"485382.6686","U251_Pimozide_4_POS":"314247.9896"},{"Metabolite":"(5E)-7,7-Dimethyl-4-oxa-8-thia-2,5-diazanon-5-en-3-one(None)","U251_Control_1_POS":"3948262.709","U251_Control_2_POS":"3097886.136","U251_Control_3_POS":"1503464.425","U251_Control_4_POS":"4278786.67","U251_Pimozide_1_POS":"4898943.636","U251_Pimozide_2_POS":"4663928.734","U251_Pimozide_3_POS":"2447811.557","U251_Pimozide_4_POS":"3521571.222"},{"Metabolite":"(5Z,8Z)-11-Oxo-5,8-undecadienoic acid(13C_1)","U251_Control_1_POS":"0","U251_Control_2_POS":"0","U251_Control_3_POS":"2473.413026","U251_Control_4_POS":"0","U251_Pimozide_1_POS":"0","U251_Pimozide_2_POS":"0","U251_Pimozide_3_POS":"0","U251_Pimozide_4_POS":"0"},{"Metabolite":"(5Z,8Z)-11-Oxo-5,8-undecadienoic acid(None)","U251_Control_1_POS":"613874.6812","U251_Control_2_POS":"496587.9689","U251_Control_3_POS":"1403130.546","U251_Control_4_POS":"2005230.92","U251_Pimozide_1_POS":"1649762.716","U251_Pimozide_2_POS":"502425.7652","U251_Pimozide_3_POS":"0","U251_Pimozide_4_POS":"633476.7298"},{"Metabolite":"(6a-Methoxyoctahydro-2H-pentaleno[1,6-bc]furan-4-yl)methanol(None)","U251_Control_1_POS":"425369.3173","U251_Control_2_POS":"1118299.927","U251_Control_3_POS":"791186.2371","U251_Control_4_POS":"640210.7749","U251_Pimozide_1_POS":"565255.1994","U251_Pimozide_2_POS":"508546.513","U251_Pimozide_3_POS":"562099.2952","U251_Pimozide_4_POS":"1246721.371"},{"Metabolite":"(6Z,9S,10E,12Z)-9-Hydroxy-6,10,12-hexadecatrienoic 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time":"12.59439891","InHouse_CAS":"CD*,*CD"},{"Metabolite":"1,2-Dipalmitoleoyl-sn-glycero-3-phosphocholine(13C_1)","Reference(m/z)":"731.5379041","Retention time":"4.6272745","InHouse_CAS":"CD"},{"Metabolite":"1,2-Dipalmitoleoyl-sn-glycero-3-phosphocholine(None)","Reference(m/z)":"730.534568","Retention time":"4.6164152","InHouse_CAS":"CD"},{"Metabolite":"1,3-Dicyclohexylurea(13C_1)","Reference(m/z)":"226.199108","Retention time":"18.1803147","InHouse_CAS":"CD"},{"Metabolite":"1,3-Dicyclohexylurea(None)","Reference(m/z)":"225.1958428","Retention time":"18.13880156","InHouse_CAS":"CD"},{"Metabolite":"1,5,7-Trimethyltetralin*,*1-Methyl-4-(1-methyl-2-propenyl)-benzene(13C_8)","Reference(m/z)":"183.1742733","Retention time":"17.86390013","InHouse_CAS":"CD*,*CD*,*CD"},{"Metabolite":"1,5,7-Trimethyltetralin*,*1-Methyl-4-(1-methyl-2-propenyl)-benzene(None)","Reference(m/z)":"175.1479402","Retention time":"17.861662","InHouse_CAS":"CD*,*CD*,*CD"},{"Metabolite":"1-[(1Z)-octadec-1-enyl]-sn-glycero-3-phosphoethanolamine(None)","Reference(m/z)":"466.3281578","Retention time":"4.97086255","InHouse_CAS":"CD"},{"Metabolite":"1-[(3a''R,6''S,6a''S)-4'',4''-Dimethylhexahydro-2''H-spiro[1,3-dioxolane-2,1''-pentalen]-6''-yl]ethanone(None)","Reference(m/z)":"239.163755","Retention time":"17.80948587","InHouse_CAS":"CD"},{"Metabolite":"1-[(3a''R,6''S,6a''S)-4'',4''-Dimethylhexahydro-2''H-spiro[1,3-dioxolane-2,1''-pentalen]-6''-yl]ethanone(13C_3)","Reference(m/z)":"242.1742768","Retention time":"17.73136894","InHouse_CAS":"CD"},{"Metabolite":"1-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine(None)","Reference(m/z)":"494.3244493","Retention time":"19.08585867","InHouse_CAS":"CD"},{"Metabolite":"1-[(9Z)-octadecenoyl]-2-tetradecanoyl-sn-glycero-3-phosphocholine(13C_3)","Reference(m/z)":"735.5651215","Retention time":"4.6211298","InHouse_CAS":"CD"},{"Metabolite":"1-[(9Z)-octadecenoyl]-2-tetradecanoyl-sn-glycero-3-phosphocholine(None)","Reference(m/z)":"732.5503237","Retention time":"4.6211298","InHouse_CAS":"CD"},{"Metabolite":"1-[(9Z)-octadecenoyl]-2-tetradecanoyl-sn-glycero-3-phosphocholine(13C_4)","Reference(m/z)":"736.569114","Retention time":"4.631519","InHouse_CAS":"CD"},{"Metabolite":"1-[(9Z)-octadecenoyl]-2-tetradecanoyl-sn-glycero-3-phosphocholine(13C_1)","Reference(m/z)":"733.5542008","Retention time":"4.6164152","InHouse_CAS":"CD"},{"Metabolite":"1-[(9Z)-octadecenoyl]-2-tetradecanoyl-sn-glycero-3-phosphocholine(13C_2)","Reference(m/z)":"734.561053","Retention time":"4.6211298","InHouse_CAS":"CD"},{"Metabolite":"10-Undecenoic acid(None)","Reference(m/z)":"185.1533314","Retention time":"17.71756335","InHouse_CAS":"CD"},{"Metabolite":"11-Nitro-1-undecene(13C_1)","Reference(m/z)":"201.1677108","Retention time":"16.625212","InHouse_CAS":"CD"},{"Metabolite":"11-Nitro-1-undecene(None)","Reference(m/z)":"200.1641801","Retention time":"16.6203416","InHouse_CAS":"CD"},{"Metabolite":"13S-hydroxyoctadecadienoic acid(13C_1)","Reference(m/z)":"298.2451509","Retention time":"19.80472488","InHouse_CAS":"CD"},{"Metabolite":"13S-hydroxyoctadecadienoic acid(13C_11)","Reference(m/z)":"308.2787596","Retention time":"19.7994195","InHouse_CAS":"CD"},{"Metabolite":"13S-hydroxyoctadecadienoic acid(None)","Reference(m/z)":"297.2416931","Retention time":"19.78413269","InHouse_CAS":"CD"},{"Metabolite":"15-Crown-5(None)","Reference(m/z)":"221.1379089","Retention time":"14.79446638","InHouse_CAS":"CD"},{"Metabolite":"1-Aminocyclopropane-1-carboxylate*,*(Z)-dehydrobutyrine(None)","Reference(m/z)":"102.0547311","Retention time":"7.272854306","InHouse_CAS":"CD*,*CD"},{"Metabolite":"1-Aminocyclopropane-1-carboxylate*,*(Z)-dehydrobutyrine(13C_2)","Reference(m/z)":"104.0614663","Retention time":"7.272505818","InHouse_CAS":"CD*,*CD"},{"Metabolite":"1-Aminocyclopropane-1-carboxylate*,*(Z)-dehydrobutyrine*,*1-Aminocyclopropane-1-carboxylate*,*(Z)-dehydrobutyrine(13C_4)","Reference(m/z)":"106.0681224","Retention time":"7.294568957","InHouse_CAS":"CD*,*CD*,*CD*,*CD"},{"Metabolite":"1-arachidonoyl-sn-glycero-3-phosphoethanolamine(None)","Reference(m/z)":"502.29252","Retention time":"19.32692744","InHouse_CAS":"CD"},{"Metabolite":"1-Methyl-L-histidine/3-Methyl-L-histidine*,*1-Methyl-L-histidine/3-Methyl-L-histidine*,*3-Methyl-L-histidine(None)","Reference(m/z)":"170.0918456","Retention time":"7.966536","InHouse_CAS":"CD*,*CD*,*InHouse"},{"Metabolite":"1-oleoyl phosphatidylethanolamine*,*1-Oleoyl-2-hydroxy-sn-glycero-3-PE(13C_1)","Reference(m/z)":"481.3116961","Retention time":"5.0553825","InHouse_CAS":"CD*,*CD"},{"Metabolite":"1-oleoyl phosphatidylethanolamine*,*1-Oleoyl-2-hydroxy-sn-glycero-3-PE(None)","Reference(m/z)":"480.3082045","Retention time":"5.0524481","InHouse_CAS":"CD*,*CD"},{"Metabolite":"1-Piperideine-2-carboxylate(None)","Reference(m/z)":"128.070313","Retention time":"6.66581354","InHouse_CAS":"CD"},{"Metabolite":"1-Piperideine-2-carboxylate(13C_3)","Reference(m/z)":"131.0812421","Retention time":"6.66959545","InHouse_CAS":"CD"},{"Metabolite":"1-pyrroline(13C_1)","Reference(m/z)":"71.06840161","Retention time":"6.4263328","InHouse_CAS":"CD"},{"Metabolite":"1-pyrroline(13C_3)","Reference(m/z)":"73.07502168","Retention time":"6.4390475","InHouse_CAS":"CD*,*CD"},{"Metabolite":"1-pyrroline(None)","Reference(m/z)":"70.06501103","Retention time":"6.427884225","InHouse_CAS":"CD"},{"Metabolite":"1-pyrroline(13C_2)","Reference(m/z)":"72.07171497","Retention time":"6.43186182","InHouse_CAS":"CD"},{"Metabolite":"1-pyrroline(13C_4)","Reference(m/z)":"74.0783641","Retention time":"6.44105309","InHouse_CAS":"CD*,*CD"},{"Metabolite":"1-Stearoyl-2-hydroxy-sn-glycero-3-PE(13C_1)","Reference(m/z)":"483.3266538","Retention time":"5.046863","InHouse_CAS":"CD"},{"Metabolite":"1-Stearoyl-2-hydroxy-sn-glycero-3-PE(None)","Reference(m/z)":"482.3233695","Retention time":"5.0406607","InHouse_CAS":"CD"},{"Metabolite":"2-(Bromomethyl)-1,3-butadiene(None)","Reference(m/z)":"146.9800111","Retention time":"22.439054","InHouse_CAS":"CD"},{"Metabolite":"2-(Bromomethyl)-1,3-butadiene(13C_1)","Reference(m/z)":"147.9832921","Retention time":"22.42405263","InHouse_CAS":"CD"},{"Metabolite":"2-(Diethylamino)ethanol(None)","Reference(m/z)":"118.1223542","Retention time":"5.14617925","InHouse_CAS":"CD"},{"Metabolite":"2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-one*,*Norephedrine(None)","Reference(m/z)":"152.1066814","Retention time":"14.43869443","InHouse_CAS":"CD*,*CD"},{"Metabolite":"2,6-DIPHENYLPYRIDINE(None)","Reference(m/z)":"232.1115556","Retention time":"18.58038447","InHouse_CAS":"CD"},{"Metabolite":"2-Aminoacetophenone*,*1MVR(None)","Reference(m/z)":"136.0753423","Retention time":"6.5973187","InHouse_CAS":"CD*,*CD"},{"Metabolite":"2-Aminoprop-2-enoate(13C_1)","Reference(m/z)":"89.04246585","Retention time":"7.448579117","InHouse_CAS":"CD"},{"Metabolite":"2-Aminoprop-2-enoate(13C_2)","Reference(m/z)":"90.045878","Retention time":"7.440258357","InHouse_CAS":"CD"},{"Metabolite":"2-Aminoprop-2-enoate(None)","Reference(m/z)":"88.0391328","Retention time":"7.419212247","InHouse_CAS":"CD"},{"Metabolite":"2-Aminoprop-2-enoate(13C_3)","Reference(m/z)":"91.04915382","Retention time":"7.457927669","InHouse_CAS":"CD*,*CD"},{"Metabolite":"2-Hexenoylcarnitine(13C_1)","Reference(m/z)":"259.172949","Retention time":"16.781066","InHouse_CAS":"CD"},{"Metabolite":"2-Hexenoylcarnitine(None)","Reference(m/z)":"258.1694034","Retention time":"16.81604835","InHouse_CAS":"CD"},{"Metabolite":"2-Hydroxy-2-methylbutyronitrile(None)","Reference(m/z)":"100.0754429","Retention time":"1.608661189","InHouse_CAS":"CD"},{"Metabolite":"2-Hydroxycinnamic acid(None)","Reference(m/z)":"165.0543583","Retention time":"6.602976132","InHouse_CAS":"CD*,*CD"},{"Metabolite":"2-Hydroxycinnamic acid(13C_3)","Reference(m/z)":"168.0652071","Retention time":"6.671590967","InHouse_CAS":"CD*,*CD*,*CD*,*CD"},{"Metabolite":"2-Isopropylmaleate*,*dimethyl itaconate*,*(1S,4S)-4-Hydroxy-3-oxocyclohexanecarboxylic acid(13C_1)","Reference(m/z)":"160.068158","Retention time":"15.31864725","InHouse_CAS":"CD*,*CD*,*CD"},{"Metabolite":"2-Isopropylmaleate*,*dimethyl itaconate*,*(1S,4S)-4-Hydroxy-3-oxocyclohexanecarboxylic acid(None)","Reference(m/z)":"159.0648098","Retention time":"15.31726833","InHouse_CAS":"CD*,*CD*,*CD"},{"Metabolite":"2-Methyl-4-pyrimidinamine(None)","Reference(m/z)":"110.0710665","Retention time":"8.643264747","InHouse_CAS":"CD"},{"Metabolite":"2-Methyl-4-pyrimidinamine(13C_1)","Reference(m/z)":"111.074563","Retention time":"8.643265147","InHouse_CAS":"CD"},{"Metabolite":"2-Methylthiazolidine(None)","Reference(m/z)":"104.052636","Retention time":"6.182894153","InHouse_CAS":"CD"},{"Metabolite":"2-Methylthiazolidine(13C_1)","Reference(m/z)":"105.0561154","Retention time":"6.179614076","InHouse_CAS":"CD"},{"Metabolite":"2-Phenylethylamine(None)","Reference(m/z)":"122.0961404","Retention time":"4.3003902","InHouse_CAS":"CD"},{"Metabolite":"3-({2-[2-(2-Hydroxyethoxy)ethoxy]ethoxy}methyl)heptanoic acid(13C_1)","Reference(m/z)":"311.2248152","Retention time":"16.752779","InHouse_CAS":"CD"},{"Metabolite":"3-({2-[2-(2-Hydroxyethoxy)ethoxy]ethoxy}methyl)heptanoic acid(None)","Reference(m/z)":"310.2215991","Retention time":"16.7512865","InHouse_CAS":"CD"},{"Metabolite":"3-(1-Methyl-1H-pyrrol-2-yl)pyridine(13C_1)","Reference(m/z)":"160.095471","Retention time":"6.0086474","InHouse_CAS":"CD"},{"Metabolite":"3-(1-Methyl-1H-pyrrol-2-yl)pyridine(None)","Reference(m/z)":"159.0915166","Retention time":"6.011666589","InHouse_CAS":"CD"},{"Metabolite":"3,4-dehydrothiomorpholine-3-carboxylic acid(13C_1)","Reference(m/z)":"147.0303777","Retention time":"4.512095922","InHouse_CAS":"CD"},{"Metabolite":"3,4-dehydrothiomorpholine-3-carboxylic acid(None)","Reference(m/z)":"146.026725","Retention time":"4.513978111","InHouse_CAS":"CD"},{"Metabolite":"3,7-Dimethyl-1,2,3-octanetriol(13C_1)","Reference(m/z)":"192.1666138","Retention time":"17.419595","InHouse_CAS":"CD"},{"Metabolite":"3,7-Dimethyl-1,2,3-octanetriol(None)","Reference(m/z)":"191.1638446","Retention time":"17.419595","InHouse_CAS":"CD"},{"Metabolite":"3-[(2,6-Dimethylheptanoyl)oxy]-4-(trimethylammonio)butanoate(13C_1)","Reference(m/z)":"303.2346365","Retention time":"19.26845855","InHouse_CAS":"CD"},{"Metabolite":"3-[(2,6-Dimethylheptanoyl)oxy]-4-(trimethylammonio)butanoate(None)","Reference(m/z)":"302.2317952","Retention time":"19.29084833","InHouse_CAS":"CD"},{"Metabolite":"3-[(3-Hydroxypentadecanoyl)oxy]-4-(trimethylammonio)butanoate(None)","Reference(m/z)":"402.3206646","Retention time":"21.28926358","InHouse_CAS":"CD"},{"Metabolite":"3-[(3-Hydroxypentadecanoyl)oxy]-4-(trimethylammonio)butanoate*,*3-[(3-Hydroxypentadecanoyl)oxy]-4-(trimethylammonio)butanoate(13C_1)","Reference(m/z)":"403.3232679","Retention time":"21.2824135","InHouse_CAS":"CD*,*CD"},{"Metabolite":"3-{[2-(2-Hydroxyethoxy)ethoxy]methyl}heptanoic acid(13C_1)","Reference(m/z)":"250.173552","Retention time":"14.574669","InHouse_CAS":"CD"},{"Metabolite":"3-{[2-(2-Hydroxyethoxy)ethoxy]methyl}heptanoic acid(None)","Reference(m/z)":"249.1691973","Retention time":"14.55580279","InHouse_CAS":"CD"},{"Metabolite":"3-Aminobutanoic acid (BABA)*,*DL-2-Aminobutyric acid(None)","Reference(m/z)":"104.0703912","Retention time":"8.7725024","InHouse_CAS":"InHouse*,*InHouse"},{"Metabolite":"3-BHA(None)","Reference(m/z)":"181.1220313","Retention time":"16.454817","InHouse_CAS":"CD"},{"Metabolite":"3-Dehydrosphinganine(None)","Reference(m/z)":"300.2887295","Retention time":"18.87356994","InHouse_CAS":"CD"},{"Metabolite":"3-Hydroxy-3-[(3-methylbutanoyl)oxy]-4-(trimethylammonio)butanoate(13C_1)","Reference(m/z)":"263.1675125","Retention time":"5.449222","InHouse_CAS":"CD"},{"Metabolite":"3-Hydroxy-3-[(3-methylbutanoyl)oxy]-4-(trimethylammonio)butanoate(None)","Reference(m/z)":"262.1643791","Retention time":"5.471808","InHouse_CAS":"CD"},{"Metabolite":"3-Hydroxyindolin-2-one(None)","Reference(m/z)":"150.054583","Retention time":"6.010169657","InHouse_CAS":"CD"},{"Metabolite":"3-Hydroxypyridine(None)","Reference(m/z)":"96.04415363","Retention time":"5.200723995","InHouse_CAS":"InHouse"},{"Metabolite":"3-Indoleacetamide(13C_1)","Reference(m/z)":"176.0900627","Retention time":"10.51136","InHouse_CAS":"CD"},{"Metabolite":"3-Indoleacetamide(None)","Reference(m/z)":"175.0863359","Retention time":"10.485939","InHouse_CAS":"CD"},{"Metabolite":"3-Isopropyl-2,5-piperazinedione(None)","Reference(m/z)":"157.0969119","Retention time":"6.384231006","InHouse_CAS":"CD"},{"Metabolite":"3-Methylsulfolene(None)","Reference(m/z)":"133.0315249","Retention time":"6.185598525","InHouse_CAS":"CD"},{"Metabolite":"3-oxopalmitic acid(None)","Reference(m/z)":"271.2262181","Retention time":"19.83351781","InHouse_CAS":"CD"},{"Metabolite":"3-Oxotetradecanoic acid(None)","Reference(m/z)":"260.2213184","Retention time":"18.482063","InHouse_CAS":"CD"},{"Metabolite":"3-Phospho-D-glyceric acid(None)","Reference(m/z)":"204.0263967","Retention time":"7.913811775","InHouse_CAS":"CD"},{"Metabolite":"3-Phospho-hydroxypyruvate(13C_2)","Reference(m/z)":"186.9921969","Retention time":"22.174229","InHouse_CAS":"CD"},{"Metabolite":"3-Phospho-hydroxypyruvate(None)","Reference(m/z)":"184.9852825","Retention time":"22.14388843","InHouse_CAS":"CD"},{"Metabolite":"3-Thiomorpholinecarboxylic acid(13C_1)","Reference(m/z)":"149.0459861","Retention time":"5.5612887","InHouse_CAS":"CD"},{"Metabolite":"3-Thiomorpholinecarboxylic acid(None)","Reference(m/z)":"148.0424117","Retention time":"5.5652174","InHouse_CAS":"CD"},{"Metabolite":"3-Tropanol(13C_1)","Reference(m/z)":"143.1257335","Retention time":"13.277229","InHouse_CAS":"CD"},{"Metabolite":"3-Tropanol(None)","Reference(m/z)":"142.1223995","Retention time":"13.281914","InHouse_CAS":"CD"},{"Metabolite":"4'',7-dimethoxy-2,2,4-trimethyl-Delta(3)-isoflavan*,*Nafenopin(13C_1)","Reference(m/z)":"312.1664009","Retention time":"19.838718","InHouse_CAS":"CD*,*CD"},{"Metabolite":"4'',7-dimethoxy-2,2,4-trimethyl-Delta(3)-isoflavan*,*Nafenopin(None)","Reference(m/z)":"311.1635034","Retention time":"19.84728719","InHouse_CAS":"CD*,*CD"},{"Metabolite":"4,7-Dioxooctanoic acid(13C_1)","Reference(m/z)":"174.0836486","Retention time":"14.624173","InHouse_CAS":"CD*,*CD*,*CD*,*CD"},{"Metabolite":"4,7-Dioxooctanoic acid(None)","Reference(m/z)":"173.0804787","Retention time":"14.623999","InHouse_CAS":"CD*,*CD"},{"Metabolite":"4-{(1R,2R)-3-Oxo-2-[(2Z)-2-penten-1-yl]cyclopentyl}butanoic acid(None)","Reference(m/z)":"239.1637691","Retention time":"17.43448914","InHouse_CAS":"CD"},{"Metabolite":"4-Aminobutanoate*,*D,L-alpha-Aminoisobutyric acid(None)","Reference(m/z)":"104.0704163","Retention time":"7.863123623","InHouse_CAS":"CD*,*InHouse"},{"Metabolite":"4-Guanidinobutyric acid(None)","Reference(m/z)":"146.0921637","Retention time":"6.806506287","InHouse_CAS":"CD"},{"Metabolite":"4-Isopropyl-3-methyleneoctahydro-2H-cyclohepta[b]furan-2-one(None)","Reference(m/z)":"226.1797803","Retention time":"21.73477173","InHouse_CAS":"CD"},{"Metabolite":"4-Methyl-5-thiazoleethanol(None)","Reference(m/z)":"144.0474724","Retention time":"6.82500395","InHouse_CAS":"CD"},{"Metabolite":"5-ADP(None)","Reference(m/z)":"428.0354492","Retention time":"1.587543184","InHouse_CAS":"CD"},{"Metabolite":"5-Aminopentanoate*,*L-(+)-Valine(None)","Reference(m/z)":"118.0859718","Retention time":"6.369261356","InHouse_CAS":"CD*,*CD"},{"Metabolite":"5-GDP*,*GDP(13C_1)","Reference(m/z)":"445.0329888","Retention time":"8.2576098","InHouse_CAS":"CD*,*InHouse*,*CD*,*InHouse"},{"Metabolite":"5-GDP*,*GDP(None)","Reference(m/z)":"444.0305259","Retention time":"8.2429556","InHouse_CAS":"CD*,*InHouse"},{"Metabolite":"5-guanidino-3-methyl-2-oxopentanoic acid(13C_6)","Reference(m/z)":"194.1239946","Retention time":"6.6575142","InHouse_CAS":"CD"},{"Metabolite":"5-guanidino-3-methyl-2-oxopentanoic acid(13C_3)","Reference(m/z)":"191.1128215","Retention time":"6.6608269","InHouse_CAS":"CD"},{"Metabolite":"5-guanidino-3-methyl-2-oxopentanoic acid(None)","Reference(m/z)":"188.1026749","Retention time":"6.645194385","InHouse_CAS":"CD"},{"Metabolite":"5-guanidino-3-methyl-2-oxopentanoic acid(13C_4)","Reference(m/z)":"192.1160103","Retention time":"6.6561124","InHouse_CAS":"CD"},{"Metabolite":"5-guanidino-3-methyl-2-oxopentanoic acid(13C_5)","Reference(m/z)":"193.119457","Retention time":"6.664701933","InHouse_CAS":"CD"},{"Metabolite":"5-Isopropyl-3,4-dihydro-2H-pyrrole*,*Heptanonitril(None)","Reference(m/z)":"112.1117939","Retention time":"6.875271407","InHouse_CAS":"CD*,*CD"},{"Metabolite":"5-Oxo-L-proline(None)","Reference(m/z)":"130.0496021","Retention time":"6.65850728","InHouse_CAS":"CD"},{"Metabolite":"5-Oxo-L-proline(13C_5)","Reference(m/z)":"135.0664176","Retention time":"6.625406336","InHouse_CAS":"CD*,*CD"},{"Metabolite":"5''-S-Methyl-5''-thioadenosine(13C_1)","Reference(m/z)":"299.1009719","Retention time":"10.91045","InHouse_CAS":"CD*,*CD"},{"Metabolite":"5''-S-Methyl-5''-thioadenosine(None)","Reference(m/z)":"298.0960318","Retention time":"10.85804067","InHouse_CAS":"CD*,*CD"},{"Metabolite":"6,9-Dioxodecanoic acid(None)","Reference(m/z)":"201.1118365","Retention time":"14.949642","InHouse_CAS":"CD"},{"Metabolite":"6-Methylnicotinamide(13C_1)","Reference(m/z)":"138.0739896","Retention time":"6.1835181","InHouse_CAS":"CD"},{"Metabolite":"6-Methylnicotinamide(None)","Reference(m/z)":"137.0706916","Retention time":"6.074432206","InHouse_CAS":"CD"},{"Metabolite":"7-(1-Ethoxyethoxy)-4,10-dimethyl-3,5,9,11-tetraoxatridecane(13C_1)","Reference(m/z)":"310.2305208","Retention time":"16.172107","InHouse_CAS":"CD"},{"Metabolite":"7-(1-Ethoxyethoxy)-4,10-dimethyl-3,5,9,11-tetraoxatridecane(None)","Reference(m/z)":"309.2263278","Retention time":"16.02481144","InHouse_CAS":"CD"},{"Metabolite":"7-Hydroxy-3a-methylhexahydro-1H-indene-1,4(2H)-dione(None)","Reference(m/z)":"183.1011858","Retention time":"15.911867","InHouse_CAS":"CD"},{"Metabolite":"7-Methyl-2,6,9,12-tetraoxahexadecane(13C_1)","Reference(m/z)":"250.2096215","Retention time":"18.2713784","InHouse_CAS":"CD"},{"Metabolite":"7-Methyl-2,6,9,12-tetraoxahexadecane(None)","Reference(m/z)":"249.2056009","Retention time":"18.2525692","InHouse_CAS":"CD"},{"Metabolite":"7-Methylguanine(13C_1)","Reference(m/z)":"167.0757596","Retention time":"5.4441154","InHouse_CAS":"CD"},{"Metabolite":"7-Methylguanine(None)","Reference(m/z)":"166.0720193","Retention time":"5.451858818","InHouse_CAS":"CD"},{"Metabolite":"8-Methyl-8-azabicyclo[3.2.1]oct-3-yl acetate(13C_1)","Reference(m/z)":"185.1364002","Retention time":"14.792244","InHouse_CAS":"CD"},{"Metabolite":"9,10-DiHODE(13C_11)","Reference(m/z)":"324.2736008","Retention time":"19.02815927","InHouse_CAS":"CD"},{"Metabolite":"9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid(13C_3)","Reference(m/z)":"242.1372782","Retention time":"17.632845","InHouse_CAS":"CD"},{"Metabolite":"9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid(13C_6)","Reference(m/z)":"245.1491078","Retention time":"17.61265","InHouse_CAS":"CD"},{"Metabolite":"9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid(13C_1)","Reference(m/z)":"240.1309815","Retention time":"17.62806582","InHouse_CAS":"CD"},{"Metabolite":"9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid(13C_7)","Reference(m/z)":"246.152348","Retention time":"17.630122","InHouse_CAS":"CD"},{"Metabolite":"9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid(None)","Reference(m/z)":"239.1273565","Retention time":"17.6083234","InHouse_CAS":"CD"},{"Metabolite":"Aceglutamide(13C_6)","Reference(m/z)":"195.1078586","Retention time":"1.5337643","InHouse_CAS":"CD"},{"Metabolite":"Aceglutamide(13C_2)","Reference(m/z)":"191.093407","Retention time":"1.540711055","InHouse_CAS":"CD"},{"Metabolite":"Aceglutamide(13C_4)","Reference(m/z)":"193.0998434","Retention time":"1.5359499","InHouse_CAS":"CD"},{"Metabolite":"Aceglutamide(13C_3)","Reference(m/z)":"192.0970602","Retention 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time":"5.8888472","InHouse_CAS":"CD*,*CD"},{"Metabolite":"Acetyl-L-carnitine(13C_1)","Reference(m/z)":"205.1261833","Retention time":"5.289812664","InHouse_CAS":"CD*,*CD*,*CD*,*CD"},{"Metabolite":"Acetyl-L-carnitine(None)","Reference(m/z)":"204.1226138","Retention time":"5.296443006","InHouse_CAS":"CD*,*CD"},{"Metabolite":"Acetyl-L-carnitine(13C_2)","Reference(m/z)":"206.1292719","Retention time":"5.293433831","InHouse_CAS":"CD*,*CD*,*CD*,*CD"},{"Metabolite":"Acetyl-L-methionine(None)","Reference(m/z)":"192.0686016","Retention time":"4.485218271","InHouse_CAS":"CD"},{"Metabolite":"Adenine(None)","Reference(m/z)":"136.0615229","Retention time":"5.5458263","InHouse_CAS":"CD*,*CD"},{"Metabolite":"Adenine(13C_1)","Reference(m/z)":"137.0649356","Retention time":"5.55121995","InHouse_CAS":"CD*,*CD"},{"Metabolite":"Adenophostin B(None)","Reference(m/z)":"712.0656041","Retention time":"6.54848938","InHouse_CAS":"CD"},{"Metabolite":"Adenosine(None)","Reference(m/z)":"268.103276","Retention time":"5.299684804","InHouse_CAS":"CD*,*CD*,*InHouse*,*InHouse"},{"Metabolite":"ALA-GLU(13C_5)","Reference(m/z)":"224.1143365","Retention time":"2.67956525","InHouse_CAS":"CD"},{"Metabolite":"ALA-GLU(None)","Reference(m/z)":"219.09742","Retention time":"2.70778365","InHouse_CAS":"CD"},{"Metabolite":"Am (2''-O-methyladenosine)*,*m1A (1-Methyladenosine)*,*m6A (1-Methyladenosine)*,*Am (2''-O-methyladenosine)*,*m1A (1-Methyladenosine)(13C_2)","Reference(m/z)":"284.127073","Retention time":"6.3639078","InHouse_CAS":"InHouse*,*InHouse*,*InHouse*,*InHouse*,*InHouse"},{"Metabolite":"Am (2''-O-methyladenosine)*,*m1A (1-Methyladenosine)*,*m6A (1-Methyladenosine)*,*Am (2''-O-methyladenosine)*,*m1A (1-Methyladenosine)(None)","Reference(m/z)":"282.119329","Retention time":"6.411275","InHouse_CAS":"InHouse*,*InHouse*,*InHouse*,*InHouse*,*InHouse"},{"Metabolite":"arachidonoyl glycine*,*Arachidonoyl-N,N-dimethyl amide(None)","Reference(m/z)":"332.294403","Retention time":"21.94632873","InHouse_CAS":"CD*,*CD"},{"Metabolite":"arachidonoyl glycine*,*Arachidonoyl-N,N-dimethyl amide*,*arachidonoyl glycine*,*Arachidonoyl-N,N-dimethyl amide(13C_1)","Reference(m/z)":"333.298055","Retention time":"21.95345064","InHouse_CAS":"CD*,*CD*,*CD*,*CD"},{"Metabolite":"arachidonoyl glycine*,*Arachidonoyl-N,N-dimethyl amide*,*arachidonoyl glycine*,*Arachidonoyl-N,N-dimethyl amide(13C_4)","Reference(m/z)":"336.3096092","Retention time":"21.98573731","InHouse_CAS":"CD*,*CD*,*CD*,*CD"},{"Metabolite":"Arginine(None)","Reference(m/z)":"175.1186217","Retention time":"8.680903533","InHouse_CAS":"CD*,*CD*,*InHouse*,*InHouse"},{"Metabolite":"Arginine(13C_1)","Reference(m/z)":"176.1222663","Retention time":"8.681060647","InHouse_CAS":"CD*,*CD*,*InHouse*,*InHouse"},{"Metabolite":"ascr#3(None)","Reference(m/z)":"320.2058531","Retention time":"18.13562","InHouse_CAS":"CD"},{"Metabolite":"Asparagine(None)","Reference(m/z)":"133.0603686","Retention time":"5.174180753","InHouse_CAS":"CD*,*InHouse_B"},{"Metabolite":"benalaxyl(None)","Reference(m/z)":"326.1744345","Retention time":"14.619285","InHouse_CAS":"CD"},{"Metabolite":"Benzaldehyde(None)","Reference(m/z)":"107.0489283","Retention time":"14.4228074","InHouse_CAS":"CD"},{"Metabolite":"benzylidenemethylamine*,*Indoline(13C_1)","Reference(m/z)":"121.0838492","Retention time":"5.8127632","InHouse_CAS":"CD*,*CD"},{"Metabolite":"benzylidenemethylamine*,*Indoline(None)","Reference(m/z)":"120.0805176","Retention time":"5.797872071","InHouse_CAS":"CD*,*CD"},{"Metabolite":"Bethanidine(None)","Reference(m/z)":"178.1334325","Retention time":"11.418047","InHouse_CAS":"CD"},{"Metabolite":"Biphenyl(None)","Reference(m/z)":"155.0852351","Retention time":"14.037287","InHouse_CAS":"CD"},{"Metabolite":"Butenylcarnitine(None)","Reference(m/z)":"247.1655279","Retention time":"14.398668","InHouse_CAS":"CD"},{"Metabolite":"Butopyronoxyl(None)","Reference(m/z)":"244.1537529","Retention time":"15.3875538","InHouse_CAS":"CD"},{"Metabolite":"Butopyronoxyl(13C_8)","Reference(m/z)":"235.1536251","Retention time":"15.41946256","InHouse_CAS":"CD"},{"Metabolite":"C (Cytidine)(None)","Reference(m/z)":"244.0919548","Retention time":"1.639462065","InHouse_CAS":"InHouse"},{"Metabolite":"Caprolactam(13C_2)","Reference(m/z)":"116.0981723","Retention time":"11.193859","InHouse_CAS":"CD"},{"Metabolite":"Caprolactam(None)","Reference(m/z)":"114.0910202","Retention time":"11.223331","InHouse_CAS":"CD"},{"Metabolite":"Carnosine(None)","Reference(m/z)":"227.1138043","Retention time":"8.5866702","InHouse_CAS":"CD*,*InHouse"},{"Metabolite":"Chloroquine(13C_4)","Reference(m/z)":"324.2009413","Retention time":"6.2141618","InHouse_CAS":"CD"},{"Metabolite":"Chloroquine(13C_1)","Reference(m/z)":"321.1910197","Retention time":"6.2737781","InHouse_CAS":"CD"},{"Metabolite":"Chloroquine(None)","Reference(m/z)":"320.1877014","Retention time":"6.2737781","InHouse_CAS":"CD"},{"Metabolite":"Choline(13C_2)","Reference(m/z)":"106.1140629","Retention time":"4.4850061","InHouse_CAS":"CD*,*CD"},{"Metabolite":"Choline(13C_1)","Reference(m/z)":"105.1100231","Retention time":"4.4947947","InHouse_CAS":"CD*,*CD"},{"Metabolite":"Choline(None)","Reference(m/z)":"104.1066678","Retention time":"4.486537869","InHouse_CAS":"CD*,*CD"},{"Metabolite":"cis-Naphthalene dihydrodiol(13C_1)","Reference(m/z)":"164.0785506","Retention time":"17.58528209","InHouse_CAS":"CD*,*CD"},{"Metabolite":"cis-Naphthalene dihydrodiol(None)","Reference(m/z)":"163.0750508","Retention time":"17.56439733","InHouse_CAS":"CD*,*CD"},{"Metabolite":"CMP*,*5-CMP(13C_3)","Reference(m/z)":"327.0677229","Retention time":"1.5527826","InHouse_CAS":"CD*,*CD*,*InHouse"},{"Metabolite":"CMP*,*5-CMP(13C_1)","Reference(m/z)":"325.0615086","Retention time":"1.5958122","InHouse_CAS":"CD*,*CD*,*InHouse"},{"Metabolite":"CMP*,*5-CMP(None)","Reference(m/z)":"324.0581543","Retention time":"1.576744241","InHouse_CAS":"CD*,*CD*,*InHouse"},{"Metabolite":"Creatine(None)","Reference(m/z)":"132.0765283","Retention time":"6.867001019","InHouse_CAS":"CD*,*CD"},{"Metabolite":"Creatine(13C_1)","Reference(m/z)":"133.0797965","Retention time":"6.867001288","InHouse_CAS":"CD*,*CD*,*CD*,*CD"},{"Metabolite":"Creatinine(None)","Reference(m/z)":"114.0659433","Retention time":"6.4964053","InHouse_CAS":"CD*,*InHouse*,*InHouse"},{"Metabolite":"Creatinine(13C_1)","Reference(m/z)":"115.0694037","Retention time":"6.4796373","InHouse_CAS":"CD*,*InHouse*,*InHouse*,*CD*,*InHouse*,*InHouse"},{"Metabolite":"Crotetamide*,*Cyclo(leucylleucine)(None)","Reference(m/z)":"227.1750096","Retention time":"11.20594","InHouse_CAS":"CD*,*CD"},{"Metabolite":"Cystathionine(13C_3)","Reference(m/z)":"226.0837271","Retention time":"7.85141655","InHouse_CAS":"CD*,*CD*,*InHouse*,*InHouse*,*CD*,*CD*,*InHouse*,*InHouse"},{"Metabolite":"Cystathionine(None)","Reference(m/z)":"223.0743915","Retention time":"7.910789593","InHouse_CAS":"CD*,*InHouse"},{"Metabolite":"Cysteine(None)","Reference(m/z)":"122.026803","Retention time":"6.693960615","InHouse_CAS":"CD*,*InHouse"},{"Metabolite":"Cysteine(13C_1)","Reference(m/z)":"123.0302305","Retention time":"6.6800085","InHouse_CAS":"CD*,*InHouse*,*CD*,*InHouse*,*CD*,*InHouse"},{"Metabolite":"Cystine(13C_6)","Reference(m/z)":"247.0514771","Retention time":"7.8805559","InHouse_CAS":"CD*,*InHouse"},{"Metabolite":"Cystine(None)","Reference(m/z)":"241.0308926","Retention time":"7.8950282","InHouse_CAS":"CD*,*InHouse"},{"Metabolite":"Cytidine(13C_5)","Reference(m/z)":"249.1094996","Retention time":"6.724550122","InHouse_CAS":"CD*,*CD*,*CD*,*InHouse*,*InHouse*,*CD*,*CD*,*CD*,*InHouse*,*InHouse"},{"Metabolite":"Cytidine(None)","Reference(m/z)":"244.0923623","Retention time":"6.675883913","InHouse_CAS":"CD*,*CD*,*CD*,*InHouse*,*InHouse"},{"Metabolite":"Cytosine(None)","Reference(m/z)":"112.05033","Retention time":"6.678686441","InHouse_CAS":"CD"},{"Metabolite":"Cytosine(13C_1)","Reference(m/z)":"113.0537607","Retention time":"6.684921331","InHouse_CAS":"CD*,*CD"},{"Metabolite":"D-(+)-Glucose(None)","Reference(m/z)":"198.0969467","Retention time":"6.6606133","InHouse_CAS":"CD"},{"Metabolite":"D,L-alpha-Aminoisobutyric acid(None)","Reference(m/z)":"104.070329","Retention time":"7.759800427","InHouse_CAS":"InHouse"},{"Metabolite":"Decanamide(13C_1)","Reference(m/z)":"173.1726081","Retention time":"17.990885","InHouse_CAS":"CD"},{"Metabolite":"Decanamide(None)","Reference(m/z)":"172.1693254","Retention time":"17.99147627","InHouse_CAS":"CD"},{"Metabolite":"Deoxyadenosine(13C_1)","Reference(m/z)":"253.1129914","Retention time":"4.9493499","InHouse_CAS":"CD"},{"Metabolite":"Deoxyadenosine(13C_3)","Reference(m/z)":"255.1201253","Retention time":"4.934239364","InHouse_CAS":"CD"},{"Metabolite":"Deoxyadenosine(None)","Reference(m/z)":"252.108662","Retention time":"4.9477279","InHouse_CAS":"CD"},{"Metabolite":"Diethyl (2-oxopropyl)malonate(13C_1)","Reference(m/z)":"218.1100429","Retention time":"14.6184788","InHouse_CAS":"CD"},{"Metabolite":"Diethyl (2-oxopropyl)malonate(13C_3)","Reference(m/z)":"220.1163178","Retention time":"14.628887","InHouse_CAS":"CD"},{"Metabolite":"Diethyl (2-oxopropyl)malonate(None)","Reference(m/z)":"217.1066131","Retention time":"14.631244","InHouse_CAS":"CD"},{"Metabolite":"Diethyl N-acetylglutamate(None)","Reference(m/z)":"263.1604143","Retention time":"14.726564","InHouse_CAS":"CD"},{"Metabolite":"Diethylamine(None)","Reference(m/z)":"74.09625258","Retention time":"1.5343134","InHouse_CAS":"CD"},{"Metabolite":"Diethylene glycol n-butyl ether(13C_1)","Reference(m/z)":"164.1359205","Retention time":"15.196123","InHouse_CAS":"CD"},{"Metabolite":"Diethylene glycol n-butyl ether(None)","Reference(m/z)":"163.1325226","Retention time":"15.19155373","InHouse_CAS":"CD"},{"Metabolite":"Diisodecyl phthalate(13C_3)","Reference(m/z)":"450.3568776","Retention time":"12.52974","InHouse_CAS":"CD"},{"Metabolite":"Diisodecyl phthalate(None)","Reference(m/z)":"447.3459243","Retention time":"12.53181953","InHouse_CAS":"CD"},{"Metabolite":"Dimethyl sulfoxide(13C_1)","Reference(m/z)":"80.02437454","Retention time":"2.143821533","InHouse_CAS":"CD"},{"Metabolite":"Dimethyl sulfoxide(None)","Reference(m/z)":"79.02102045","Retention time":"2.13548612","InHouse_CAS":"CD"},{"Metabolite":"DL-2-Aminobutyric acid*,*L-alpha-Amino-n-butyric acid*,*DL-2-Aminobutyric acid(None)","Reference(m/z)":"104.0703766","Retention time":"6.685904029","InHouse_CAS":"CD*,*InHouse*,*InHouse"},{"Metabolite":"DL-Carnitine(13C_1)","Reference(m/z)":"163.1154661","Retention time":"6.3916439","InHouse_CAS":"CD*,*CD*,*CD*,*CD*,*CD*,*CD"},{"Metabolite":"DL-Carnitine(None)","Reference(m/z)":"162.1120262","Retention time":"6.355822376","InHouse_CAS":"CD*,*CD*,*CD"},{"Metabolite":"D-Sphingosine(None)","Reference(m/z)":"300.2890285","Retention time":"21.00579773","InHouse_CAS":"CD"},{"Metabolite":"Elaeokanine C(13C_1)","Reference(m/z)":"213.167861","Retention time":"16.615995","InHouse_CAS":"CD"},{"Metabolite":"Elaeokanine C(None)","Reference(m/z)":"212.1640924","Retention time":"16.62061706","InHouse_CAS":"CD"},{"Metabolite":"epi-jasmonic acid(13C_3)","Reference(m/z)":"214.14292","Retention time":"14.695774","InHouse_CAS":"CD"},{"Metabolite":"epi-jasmonic acid(13C_1)","Reference(m/z)":"212.1360529","Retention time":"14.668411","InHouse_CAS":"CD"},{"Metabolite":"epi-jasmonic acid(None)","Reference(m/z)":"211.1325636","Retention time":"14.67331253","InHouse_CAS":"CD"},{"Metabolite":"fosfocreatinine(None)","Reference(m/z)":"194.0324497","Retention time":"8.646647656","InHouse_CAS":"CD"},{"Metabolite":"Furaspor(None)","Reference(m/z)":"158.044491","Retention time":"2.250688245","InHouse_CAS":"CD"},{"Metabolite":"gamma-Amino-n-butyric acid*,*L-alpha-Amino-n-butyric acid*,*3-Aminobutanoic acid (BABA)(None)","Reference(m/z)":"104.0704241","Retention time":"6.986880085","InHouse_CAS":"InHouse*,*InHouse*,*InHouse"},{"Metabolite":"Glutamine(13C_4)","Reference(m/z)":"151.0895749","Retention time":"7.033994827","InHouse_CAS":"CD*,*CD*,*InHouse*,*InHouse*,*CD*,*CD*,*InHouse*,*InHouse*;*CD*,*CD"},{"Metabolite":"Glutamine(13C_5)","Reference(m/z)":"152.0928821","Retention time":"7.038552467","InHouse_CAS":"CD*,*CD*,*InHouse*,*InHouse*,*CD*,*CD*,*InHouse*,*InHouse*;*CD*,*CD"},{"Metabolite":"Glutamine(None)","Reference(m/z)":"147.0761496","Retention time":"7.040039108","InHouse_CAS":"CD*,*CD*,*InHouse*,*InHouse*;*CD"},{"Metabolite":"Glycerol 5-hydroxydodecanoate(None)","Reference(m/z)":"308.242274","Retention time":"17.72993829","InHouse_CAS":"CD"},{"Metabolite":"Glycerophosphocholine(None)","Reference(m/z)":"258.1095046","Retention time":"6.969788823","InHouse_CAS":"CD*,*CD"},{"Metabolite":"Glycine(13C_1)","Reference(m/z)":"77.04240515","Retention time":"7.1289802","InHouse_CAS":"CD*,*InHouse"},{"Metabolite":"Glycine(None)","Reference(m/z)":"76.03914898","Retention time":"7.169470344","InHouse_CAS":"CD*,*InHouse"},{"Metabolite":"Gly-Phe(13C_1)","Reference(m/z)":"224.111932","Retention time":"6.1460571","InHouse_CAS":"CD"},{"Metabolite":"Gly-Phe(None)","Reference(m/z)":"223.1078143","Retention time":"6.1434435","InHouse_CAS":"CD"},{"Metabolite":"Guanine(None)","Reference(m/z)":"152.0562852","Retention time":"6.1693746","InHouse_CAS":"CD"},{"Metabolite":"Guanosine(None)","Reference(m/z)":"284.0983403","Retention time":"6.181868869","InHouse_CAS":"CD*,*CD*,*InHouse*,*InHouse"},{"Metabolite":"Guanosine triphosphate(13C_4)","Reference(m/z)":"528.0105757","Retention time":"1.6222149","InHouse_CAS":"CD*,*CD"},{"Metabolite":"Guanosine triphosphate(13C_5)","Reference(m/z)":"529.0140395","Retention time":"1.593067925","InHouse_CAS":"CD*,*CD"},{"Metabolite":"Guanosine triphosphate(None)","Reference(m/z)":"523.9964143","Retention time":"1.591028277","InHouse_CAS":"CD"},{"Metabolite":"Hexadecanamide(None)","Reference(m/z)":"256.2631326","Retention time":"21.35262083","InHouse_CAS":"CD"},{"Metabolite":"Hexanoylcarnitine(13C_2)","Reference(m/z)":"262.1916177","Retention time":"14.117125","InHouse_CAS":"CD"},{"Metabolite":"Hexanoylcarnitine(None)","Reference(m/z)":"260.1849139","Retention time":"14.12620554","InHouse_CAS":"CD"},{"Metabolite":"Hexyl (3S)-3-hydroxy-5-methoxypentanoate(None)","Reference(m/z)":"233.1741908","Retention time":"16.79336217","InHouse_CAS":"CD"},{"Metabolite":"Hypoxanthine(None)","Reference(m/z)":"137.0455789","Retention time":"5.73619559","InHouse_CAS":"CD*,*CD"},{"Metabolite":"Hypoxanthine(13C_1)","Reference(m/z)":"138.0489038","Retention time":"5.728629694","InHouse_CAS":"CD*,*CD"},{"Metabolite":"Hypusine(13C_1)","Reference(m/z)":"235.1839443","Retention time":"9.81521425","InHouse_CAS":"CD"},{"Metabolite":"Hypusine(None)","Reference(m/z)":"234.1806755","Retention time":"9.837347057","InHouse_CAS":"CD"},{"Metabolite":"ieodomycin A(None)","Reference(m/z)":"243.157957","Retention time":"2.1097223","InHouse_CAS":"CD"},{"Metabolite":"Indole-3-acetaldehyde(None)","Reference(m/z)":"160.0753643","Retention time":"2.343951531","InHouse_CAS":"CD"},{"Metabolite":"indole-3-acetamide(None)","Reference(m/z)":"175.0863609","Retention time":"4.142560583","InHouse_CAS":"CD"},{"Metabolite":"indole-3-propionic acid(13C_1)","Reference(m/z)":"189.0737275","Retention time":"5.998861","InHouse_CAS":"CD*,*CD"},{"Metabolite":"indole-3-propionic acid(None)","Reference(m/z)":"188.0702824","Retention time":"5.998861","InHouse_CAS":"CD*,*CD"},{"Metabolite":"Inosine(13C_2)","Reference(m/z)":"271.0942284","Retention time":"5.71681975","InHouse_CAS":"CD*,*CD"},{"Metabolite":"Inosine(None)","Reference(m/z)":"269.0876732","Retention time":"5.730009822","InHouse_CAS":"CD"},{"Metabolite":"Isoleucine(None)","Reference(m/z)":"132.1016028","Retention time":"6.069554286","InHouse_CAS":"CD*,*CD*,*InHouse*,*InHouse*,*InHouse"},{"Metabolite":"Isopropyl catechol(13C_1)","Reference(m/z)":"171.1206229","Retention time":"13.276208","InHouse_CAS":"CD*;*CD*,*CD"},{"Metabolite":"Isopropyl catechol(13C_2)","Reference(m/z)":"172.1243623","Retention time":"13.270047","InHouse_CAS":"CD*;*CD*,*CD"},{"Metabolite":"Isopropyl catechol(None)","Reference(m/z)":"170.1172839","Retention time":"13.281914","InHouse_CAS":"CD*;*CD*,*CD"},{"Metabolite":"Keto-L-rhamnulose(None)","Reference(m/z)":"165.0756513","Retention time":"6.4973694","InHouse_CAS":"CD"},{"Metabolite":"kynurenine(13C_8)","Reference(m/z)":"217.1179189","Retention time":"5.79688488","InHouse_CAS":"CD*,*CD"},{"Metabolite":"kynurenine(None)","Reference(m/z)":"209.0916942","Retention time":"5.8566054","InHouse_CAS":"CD"},{"Metabolite":"L-alpha-Amino-n-butyric acid(None)","Reference(m/z)":"104.0704348","Retention time":"6.8272277","InHouse_CAS":"InHouse"},{"Metabolite":"lentiginosine(None)","Reference(m/z)":"158.1172855","Retention time":"5.7630978","InHouse_CAS":"CD"},{"Metabolite":"Leucine(None)","Reference(m/z)":"132.1015965","Retention time":"5.913498644","InHouse_CAS":"CD*,*CD*,*InHouse*,*InHouse"},{"Metabolite":"Leu-pro(None)","Reference(m/z)":"229.1544452","Retention time":"5.6009427","InHouse_CAS":"CD"},{"Metabolite":"Leu-Val(None)","Reference(m/z)":"231.1697804","Retention time":"5.60315959","InHouse_CAS":"CD"},{"Metabolite":"L-Glutamic acid(None)","Reference(m/z)":"148.0600871","Retention time":"7.285637877","InHouse_CAS":"CD*,*CD*,*InHouse*,*InHouse"},{"Metabolite":"L-Glutamic acid(13C_1)","Reference(m/z)":"149.0634262","Retention time":"7.282944795","InHouse_CAS":"CD*,*CD*,*InHouse*,*InHouse*,*CD*,*CD*,*InHouse*,*InHouse"},{"Metabolite":"L-Glutamic acid(13C_2)","Reference(m/z)":"150.0668456","Retention 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time":"8.550297313","InHouse_CAS":"CD*,*CD*,*CD*,*InHouse*,*InHouse*,*InHouse"},{"Metabolite":"L-Saccharopine(None)","Reference(m/z)":"277.139942","Retention time":"7.707832164","InHouse_CAS":"CD*,*CD"},{"Metabolite":"L-Saccharopine(13C_5)","Reference(m/z)":"282.1555144","Retention time":"7.744336146","InHouse_CAS":"CD*,*CD"},{"Metabolite":"Luciduline(None)","Reference(m/z)":"208.1693525","Retention time":"21.74368259","InHouse_CAS":"CD"},{"Metabolite":"Lumichrome(None)","Reference(m/z)":"243.0869448","Retention time":"15.34429365","InHouse_CAS":"CD"},{"Metabolite":"Lysine(None)","Reference(m/z)":"147.1124832","Retention time":"8.544844527","InHouse_CAS":"CD*,*CD*,*CD*,*InHouse*,*InHouse*,*InHouse*;*CD*,*CD*,*InHouse*,*InHouse"},{"Metabolite":"Lysolecithin(13C_2)","Reference(m/z)":"498.3450797","Retention time":"4.8689346","InHouse_CAS":"CD"},{"Metabolite":"Lysolecithin(13C_1)","Reference(m/z)":"497.3426419","Retention 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time":"18.68382061","InHouse_CAS":"CD"},{"Metabolite":"Methyl undec-10-enoate(None)","Reference(m/z)":"216.1954482","Retention time":"18.26338838","InHouse_CAS":"CD"},{"Metabolite":"Methylimidazoleacetic acid(None)","Reference(m/z)":"141.0656611","Retention time":"6.8006749","InHouse_CAS":"CD"},{"Metabolite":"Mono(2-ethylhexyl) phthalate (MEHP)(None)","Reference(m/z)":"279.1584524","Retention time":"20.31326679","InHouse_CAS":"CD"},{"Metabolite":"N-((4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL)FORMAMIDE(None)","Reference(m/z)":"167.0924864","Retention time":"6.123213335","InHouse_CAS":"CD"},{"Metabolite":"N-(11Z,14Z)-eicosadienoylethanolamine(None)","Reference(m/z)":"352.3207016","Retention time":"21.07198818","InHouse_CAS":"CD"},{"Metabolite":"N-(tert-Butoxycarbonyl)-L-leucine(13C_3)","Reference(m/z)":"235.1639599","Retention time":"10.397551","InHouse_CAS":"CD"},{"Metabolite":"N-(tert-Butoxycarbonyl)-L-leucine(None)","Reference(m/z)":"232.1539432","Retention time":"10.3853722","InHouse_CAS":"CD"},{"Metabolite":"N-(tert-Butoxycarbonyl)-L-leucine(13C_2)","Reference(m/z)":"234.1606045","Retention time":"10.38531493","InHouse_CAS":"CD"},{"Metabolite":"N-(tert-Butoxycarbonyl)-L-leucine(13C_4)","Reference(m/z)":"236.1673219","Retention time":"10.387955","InHouse_CAS":"CD"},{"Metabolite":"N,N-Dimethylarginine*,*N3,N4-Dimethyl-L-arginine(None)","Reference(m/z)":"203.1499354","Retention time":"7.490060936","InHouse_CAS":"CD*,*CD*,*CD"},{"Metabolite":"N-{4-[(4R)-4-Methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl]phenyl}acetamide(None)","Reference(m/z)":"246.1225963","Retention time":"5.5820843","InHouse_CAS":"CD"},{"Metabolite":"N6,N6,N6-Trimethyl-L-lysine(None)","Reference(m/z)":"189.1594919","Retention time":"7.870471267","InHouse_CAS":"CD*,*CD"},{"Metabolite":"N6-Acetyl-L-lysine(None)","Reference(m/z)":"189.1227932","Retention time":"9.8161376","InHouse_CAS":"CD"},{"Metabolite":"N8-Acetylspermidine(None)","Reference(m/z)":"188.1754775","Retention time":"9.315761747","InHouse_CAS":"CD"},{"Metabolite":"N8-Acetylspermidine(13C_2)","Reference(m/z)":"190.1822132","Retention time":"9.31749032","InHouse_CAS":"CD"},{"Metabolite":"N-Acetylputrescine(None)","Reference(m/z)":"131.1175856","Retention time":"1.591186218","InHouse_CAS":"CD"},{"Metabolite":"N-Acetylputrescine(13C_2)","Reference(m/z)":"133.124323","Retention time":"1.57756403","InHouse_CAS":"CD*,*CD*,*CD"},{"Metabolite":"N-Boc-L-leucine Methyl Ester(13C_1)","Reference(m/z)":"247.1731859","Retention time":"2.4092298","InHouse_CAS":"CD"},{"Metabolite":"N-Boc-L-leucine Methyl Ester(None)","Reference(m/z)":"246.1694476","Retention time":"2.3952755","InHouse_CAS":"CD"},{"Metabolite":"Nicotinamide(None)","Reference(m/z)":"123.0550588","Retention time":"2.2207768","InHouse_CAS":"CD*,*CD"},{"Metabolite":"Nicotinamide adenine dinucleotide (NAD)(13C_1)","Reference(m/z)":"665.1169633","Retention time":"7.3407096","InHouse_CAS":"CD*,*InHouse"},{"Metabolite":"Nicotinamide adenine dinucleotide (NAD)(None)","Reference(m/z)":"664.1144339","Retention time":"7.3416778","InHouse_CAS":"CD*,*InHouse"},{"Metabolite":"Nicotinic acid(None)","Reference(m/z)":"124.0390411","Retention time":"4.401946794","InHouse_CAS":"CD*,*InHouse"},{"Metabolite":"NITROSOMORPHOLINE(13C_1)","Reference(m/z)":"118.0690352","Retention time":"6.684186","InHouse_CAS":"CD"},{"Metabolite":"NITROSOMORPHOLINE(None)","Reference(m/z)":"117.0656295","Retention time":"6.6884763","InHouse_CAS":"CD"},{"Metabolite":"N-Methylpyrrolidone(None)","Reference(m/z)":"100.0754489","Retention time":"1.936436353","InHouse_CAS":"CD*,*CD"},{"Metabolite":"N-Nonanoylglycine(13C_1)","Reference(m/z)":"217.1624726","Retention time":"15.9725915","InHouse_CAS":"CD"},{"Metabolite":"N-Nonanoylglycine(None)","Reference(m/z)":"216.1589081","Retention time":"15.972921","InHouse_CAS":"CD"},{"Metabolite":"N-Oleoyl-L-Serine*,*O-(2-tetradecenoyl)carnitine*,*trans-2-Tetradecenoylcarnitine(None)","Reference(m/z)":"370.2941377","Retention time":"20.66623054","InHouse_CAS":"CD*,*CD*,*CD"},{"Metabolite":"N-Oleoyl-L-Serine*,*O-(2-tetradecenoyl)carnitine*,*trans-2-Tetradecenoylcarnitine*,*N-Oleoyl-L-Serine*,*O-(2-tetradecenoyl)carnitine*,*trans-2-Tetradecenoylcarnitine(13C_9)","Reference(m/z)":"379.3236924","Retention time":"20.6381","InHouse_CAS":"CD*,*CD*,*CD*,*CD*,*CD*,*CD"},{"Metabolite":"N-Oleoyl-L-Serine*,*O-(2-tetradecenoyl)carnitine*,*trans-2-Tetradecenoylcarnitine*,*N-Oleoyl-L-Serine*,*O-(2-tetradecenoyl)carnitine*,*trans-2-Tetradecenoylcarnitine(13C_8)","Reference(m/z)":"378.320586","Retention time":"20.652538","InHouse_CAS":"CD*,*CD*,*CD*,*CD*,*CD*,*CD"},{"Metabolite":"Nootkatone(13C_11)","Reference(m/z)":"230.2104748","Retention time":"17.311221","InHouse_CAS":"CD"},{"Metabolite":"Nootkatone(None)","Reference(m/z)":"219.1740013","Retention time":"17.247573","InHouse_CAS":"CD"},{"Metabolite":"N-Propyldodecanamide(None)","Reference(m/z)":"242.2474454","Retention time":"20.83702386","InHouse_CAS":"CD"},{"Metabolite":"NPYR(None)","Reference(m/z)":"101.0707359","Retention time":"6.042906781","InHouse_CAS":"CD"},{"Metabolite":"N-Undecanoylglycine(13C_1)","Reference(m/z)":"245.1935914","Retention time":"17.150873","InHouse_CAS":"CD"},{"Metabolite":"N-Undecanoylglycine(None)","Reference(m/z)":"244.1901164","Retention time":"17.14750494","InHouse_CAS":"CD"},{"Metabolite":"nylon cyclic dimer(None)","Reference(m/z)":"227.1749452","Retention time":"11.640412","InHouse_CAS":"CD"},{"Metabolite":"O-(17-carboxyheptadecanoyl)carnitine(None)","Reference(m/z)":"458.3477331","Retention time":"20.66094757","InHouse_CAS":"CD"},{"Metabolite":"Oleate(13C_1)","Reference(m/z)":"284.2662538","Retention time":"20.616329","InHouse_CAS":"CD"},{"Metabolite":"Oleate(None)","Reference(m/z)":"283.2625675","Retention time":"20.62578788","InHouse_CAS":"CD"},{"Metabolite":"Oleate(13C_3)","Reference(m/z)":"286.2735629","Retention time":"20.60271947","InHouse_CAS":"CD"},{"Metabolite":"Ornithine(13C_5)","Reference(m/z)":"138.1136626","Retention time":"8.7560036","InHouse_CAS":"CD*,*CD*,*InHouse*,*InHouse*,*CD*,*CD*,*InHouse*,*InHouse*;*CD*,*CD"},{"Metabolite":"Ornithine(None)","Reference(m/z)":"133.0968883","Retention time":"8.766174716","InHouse_CAS":"CD*,*CD*,*InHouse*,*InHouse*;*CD"},{"Metabolite":"Palmitoleate(13C_1)","Reference(m/z)":"256.2354551","Retention time":"19.95259144","InHouse_CAS":"CD"},{"Metabolite":"Palmitoleate(None)","Reference(m/z)":"255.2312658","Retention time":"19.97317507","InHouse_CAS":"CD"},{"Metabolite":"Pantothenate(None)","Reference(m/z)":"220.1174218","Retention time":"4.806783","InHouse_CAS":"CD*,*CD"},{"Metabolite":"PEG-4(13C_1)","Reference(m/z)":"196.1253848","Retention time":"2.1521553","InHouse_CAS":"CD*,*CD"},{"Metabolite":"PEG-4(None)","Reference(m/z)":"195.1223043","Retention time":"2.073553025","InHouse_CAS":"CD"},{"Metabolite":"phe-asn(None)","Reference(m/z)":"280.1286404","Retention time":"9.8547992","InHouse_CAS":"CD"},{"Metabolite":"Phenylalanine(13C_1)","Reference(m/z)":"167.0892991","Retention time":"5.8102433","InHouse_CAS":"CD*,*CD*,*InHouse*,*InHouse*;*CD"},{"Metabolite":"Phenylalanine(None)","Reference(m/z)":"166.0859094","Retention time":"5.793902961","InHouse_CAS":"CD*,*CD*,*InHouse*,*InHouse*;*CD"},{"Metabolite":"Platelet-activating factor(13C_1)","Reference(m/z)":"525.3732259","Retention time":"4.8430036","InHouse_CAS":"CD*,*CD"},{"Metabolite":"Platelet-activating factor(None)","Reference(m/z)":"524.3702876","Retention time":"4.8430036","InHouse_CAS":"CD"},{"Metabolite":"Proline(13C_2)","Reference(m/z)":"118.0775847","Retention time":"6.442032529","InHouse_CAS":"CD*,*CD*,*InHouse*,*InHouse"},{"Metabolite":"Proline(None)","Reference(m/z)":"116.0702512","Retention time":"6.430457731","InHouse_CAS":"CD*,*CD*,*InHouse*,*InHouse"},{"Metabolite":"Proline(13C_3)","Reference(m/z)":"119.0805628","Retention time":"6.439287865","InHouse_CAS":"CD*,*CD*,*InHouse*,*InHouse"},{"Metabolite":"Proline(13C_4)","Reference(m/z)":"120.0841455","Retention time":"6.4286889","InHouse_CAS":"CD*,*CD*,*InHouse*,*InHouse"},{"Metabolite":"Proline(13C_5)","Reference(m/z)":"121.0875814","Retention time":"6.425839867","InHouse_CAS":"CD*,*CD*,*InHouse*,*InHouse"},{"Metabolite":"Propionylcarnitine(None)","Reference(m/z)":"218.1381896","Retention time":"4.324813","InHouse_CAS":"CD*,*CD"},{"Metabolite":"Propionylcarnitine(13C_3)","Reference(m/z)":"221.1480967","Retention time":"4.335320511","InHouse_CAS":"CD*,*CD"},{"Metabolite":"Putrescine(13C_4)","Reference(m/z)":"93.1205226","Retention time":"10.67711338","InHouse_CAS":"CD"},{"Metabolite":"Putrescine(None)","Reference(m/z)":"89.10708674","Retention time":"10.69613123","InHouse_CAS":"CD"},{"Metabolite":"Putrescine(13C_1)","Reference(m/z)":"90.11048899","Retention time":"10.69187607","InHouse_CAS":"CD"},{"Metabolite":"Pyridoxal(13C_1)","Reference(m/z)":"169.0685587","Retention time":"5.9793455","InHouse_CAS":"CD*,*CD*,*CD*,*CD"},{"Metabolite":"Pyridoxal(None)","Reference(m/z)":"168.0651991","Retention time":"6.010055788","InHouse_CAS":"CD*,*CD"},{"Metabolite":"Pyridoxine(None)","Reference(m/z)":"170.0808469","Retention time":"6.328367941","InHouse_CAS":"CD"},{"Metabolite":"Reduced glutathione(13C_1)","Reference(m/z)":"309.0929055","Retention time":"7.199563","InHouse_CAS":"CD"},{"Metabolite":"Reduced glutathione(13C_3)","Reference(m/z)":"311.1009567","Retention time":"7.1431239","InHouse_CAS":"CD*,*CD"},{"Metabolite":"Reduced glutathione(13C_4)","Reference(m/z)":"312.1033193","Retention time":"7.1431239","InHouse_CAS":"CD*,*CD"},{"Metabolite":"Reduced glutathione(None)","Reference(m/z)":"308.090215","Retention time":"7.148544575","InHouse_CAS":"CD*,*CD"},{"Metabolite":"Reduced glutathione(13C_5)","Reference(m/z)":"313.1070249","Retention time":"7.1431239","InHouse_CAS":"CD*,*CD"},{"Metabolite":"Riboflavin(13C_6)","Reference(m/z)":"383.1675851","Retention time":"5.0600969","InHouse_CAS":"CD"},{"Metabolite":"Riboflavin(None)","Reference(m/z)":"377.1465731","Retention time":"5.075564267","InHouse_CAS":"CD"},{"Metabolite":"S-(Hydroxyphenylacetothiohydroximoyl)-L-cysteine(None)","Reference(m/z)":"271.0743703","Retention time":"9.574282725","InHouse_CAS":"CD"},{"Metabolite":"S-Adenosylmethionine(13C_2)","Reference(m/z)":"401.1515693","Retention time":"7.8641105","InHouse_CAS":"CD"},{"Metabolite":"S-Adenosylmethionine(13C_1)","Reference(m/z)":"400.146098","Retention time":"7.7325018","InHouse_CAS":"CD"},{"Metabolite":"S-Adenosylmethionine(None)","Reference(m/z)":"399.1434966","Retention time":"7.799232012","InHouse_CAS":"CD"},{"Metabolite":"senkyunolide B(None)","Reference(m/z)":"205.0856264","Retention time":"20.30652935","InHouse_CAS":"CD"},{"Metabolite":"Serine(None)","Reference(m/z)":"106.0496056","Retention time":"7.28269705","InHouse_CAS":"CD*,*InHouse*,*InHouse"},{"Metabolite":"Spermidine(None)","Reference(m/z)":"146.1649114","Retention time":"6.89371484","InHouse_CAS":"CD*,*CD"},{"Metabolite":"Spermine(None)","Reference(m/z)":"203.2226838","Retention time":"6.897019228","InHouse_CAS":"CD*,*CD"},{"Metabolite":"Sphinganine (d17:0)(None)","Reference(m/z)":"288.2888387","Retention time":"18.12407344","InHouse_CAS":"CD"},{"Metabolite":"syringol(13C_3)","Reference(m/z)":"158.0807722","Retention time":"14.64835875","InHouse_CAS":"CD"},{"Metabolite":"syringol(None)","Reference(m/z)":"155.070013","Retention time":"14.628887","InHouse_CAS":"CD"},{"Metabolite":"Temozolomide(None)","Reference(m/z)":"195.0626506","Retention time":"11.645127","InHouse_CAS":"CD"},{"Metabolite":"Thiamine(None)","Reference(m/z)":"265.1112887","Retention time":"6.835495469","InHouse_CAS":"CD"},{"Metabolite":"trans-Cinnamate(13C_3)","Reference(m/z)":"152.0703541","Retention time":"5.8570041","InHouse_CAS":"CD"},{"Metabolite":"trans-Cinnamate(None)","Reference(m/z)":"149.0593371","Retention time":"5.813691038","InHouse_CAS":"CD"},{"Metabolite":"trans-geranic acid(13C_1)","Reference(m/z)":"170.1253788","Retention time":"17.60197","InHouse_CAS":"CD"},{"Metabolite":"trans-geranic acid(None)","Reference(m/z)":"169.1219599","Retention time":"17.60021841","InHouse_CAS":"CD"},{"Metabolite":"Traumatin(13C_1)","Reference(m/z)":"214.1515971","Retention time":"17.18577657","InHouse_CAS":"CD"},{"Metabolite":"Traumatin(None)","Reference(m/z)":"213.1480719","Retention time":"17.16990212","InHouse_CAS":"CD"},{"Metabolite":"Traumatin(13C_3)","Reference(m/z)":"216.1590001","Retention time":"17.18566389","InHouse_CAS":"CD"},{"Metabolite":"Tributyl citrate(None)","Reference(m/z)":"378.2478364","Retention time":"20.22982","InHouse_CAS":"CD"},{"Metabolite":"Tryptophan(13C_1)","Reference(m/z)":"206.1004022","Retention time":"6.0021186","InHouse_CAS":"CD*,*CD*,*CD*,*InHouse*,*InHouse*;*CD*,*CD"},{"Metabolite":"Tryptophan(None)","Reference(m/z)":"205.0968045","Retention time":"5.998861","InHouse_CAS":"CD*,*CD*,*CD*,*InHouse*,*InHouse*;*CD*,*CD"},{"Metabolite":"Tyrosine(13C_1)","Reference(m/z)":"183.0842785","Retention time":"6.5960241","InHouse_CAS":"CD*,*CD*,*InHouse*,*InHouse*,*CD*,*CD*,*InHouse*,*InHouse*,*CD*,*CD*,*InHouse*,*InHouse*;*CD*,*CD*,*CD*,*CD*,*CD*,*CD"},{"Metabolite":"Tyrosine(13C_8)","Reference(m/z)":"190.1074041","Retention time":"6.663976314","InHouse_CAS":"CD*,*CD*,*InHouse*,*InHouse"},{"Metabolite":"Tyrosine(None)","Reference(m/z)":"182.0807754","Retention time":"6.599358806","InHouse_CAS":"CD*,*CD*,*InHouse*,*InHouse*;*CD*,*CD"},{"Metabolite":"UDP-N-acetyl-alpha-D-glucosamine(13C_3)","Reference(m/z)":"611.0958593","Retention time":"7.6675225","InHouse_CAS":"CD*,*CD"},{"Metabolite":"UDP-N-acetyl-alpha-D-glucosamine(13C_1)","Reference(m/z)":"609.0911724","Retention time":"7.682599025","InHouse_CAS":"CD*,*CD"},{"Metabolite":"UDP-N-acetyl-alpha-D-glucosamine(None)","Reference(m/z)":"608.0882914","Retention time":"7.684759073","InHouse_CAS":"CD"},{"Metabolite":"Urea(None)","Reference(m/z)":"61.03963424","Retention time":"4.787304305","InHouse_CAS":"CD*,*InHouse"},{"Metabolite":"Valeraldehyde, 2-methylene-, isopropylhydrazone(13C_1)","Reference(m/z)":"156.1574232","Retention time":"12.141545","InHouse_CAS":"CD"},{"Metabolite":"Valeraldehyde, 2-methylene-, isopropylhydrazone(None)","Reference(m/z)":"155.1540412","Retention time":"12.11559379","InHouse_CAS":"CD"},{"Metabolite":"Val-lys(13C_1)","Reference(m/z)":"247.1845564","Retention time":"7.9430757","InHouse_CAS":"CD"},{"Metabolite":"Val-lys(None)","Reference(m/z)":"246.180922","Retention time":"7.952178994","InHouse_CAS":"CD"},{"Metabolite":"Valyl-4-hydroxyproline(13C_1)","Reference(m/z)":"232.1372034","Retention time":"6.4310043","InHouse_CAS":"CD"},{"Metabolite":"Valyl-4-hydroxyproline(13C_3)","Reference(m/z)":"234.1435856","Retention time":"6.4357188","InHouse_CAS":"CD"},{"Metabolite":"Valyl-4-hydroxyproline(None)","Reference(m/z)":"231.1334274","Retention time":"6.4254189","InHouse_CAS":"CD"},{"Metabolite":"Valyl-4-hydroxyproline(13C_5)","Reference(m/z)":"236.1501523","Retention time":"6.4423761","InHouse_CAS":"CD"},{"Metabolite":"Valyl-4-hydroxyproline(13C_10)","Reference(m/z)":"241.1671329","Retention time":"6.4423761","InHouse_CAS":"CD"},{"Metabolite":"Valylproline(13C_1)","Reference(m/z)":"216.1418905","Retention time":"13.369546","InHouse_CAS":"CD"},{"Metabolite":"Valylproline(None)","Reference(m/z)":"215.1385899","Retention time":"13.41863863","InHouse_CAS":"CD"}]
}

}