{
"METABOLOMICS WORKBENCH":{"STUDY_ID":"ST003148","ANALYSIS_ID":"AN005165","VERSION":"1","CREATED_ON":"March 26, 2024, 2:03 pm"},

"PROJECT":{"PROJECT_TITLE":"The shutdown of NADH oxidation via Respiratory Complex I mimics fatty acid biosynthesis inhibition","PROJECT_TYPE":"LC-MS Quantitative Analysis","PROJECT_SUMMARY":"Proliferating cancer cells actively utilize anabolic processes for biomass production, including de novo biosynthesis of amino acids, nucleotides, and fatty acids. The key enzyme of the fatty acid biosynthesis pathway, fatty acid synthase (FASN), is widely recognized as a promising therapeutic target in cancer and other health conditions. Here, we establish a metabolic signature of FASN inhibition using a panel of pharmacological inhibitors (GSK2194069, TVB-2640, TVB-3166, C75, cerulenin, and Fasnall). We find that the activity of some commonly used FASN inhibitors is inconsistent with the metabolic signature of FASN inhibition (accumulation of malonate, succinate, malonyl coenzyme A, succinyl coenzyme A, and other metabolic perturbations). Moreover, we show that one of these putative FASN inhibitors, Fasnall, is a respiratory Complex I inhibitor that mimics FASN inhibition through NADH accumulation and consequent depletion of the tricarboxylic acid cycle metabolites. We demonstrate that Fasnall impairs tumor growth in several oxidative phosphorylation-dependent cancer models, including combination therapy-resistant melanoma patient-derived xenografts. Fasnall administration does not reproduce neurological side effects in mice reported for other Complex I inhibitors. Our results have significant implications for understanding the FASN role in human health and disease and provide evidence of therapeutic potential for Complex I inhibitors with fast systemic clearance. Our findings also highlight the continuing need for validation of small molecule inhibitors to distinguish high-quality chemical probes and to expand the understanding of their application.","INSTITUTE":"Wistar Institute","DEPARTMENT":"Molecular and Cellular Oncogenesis Program, Ellen and Ronald Caplan Cancer Center","LABORATORY":"Schug''s Lab","LAST_NAME":"Mukha","FIRST_NAME":"Dzmitry","ADDRESS":"3601 Spruce St., Philadelphia, Pennsylvania 19104, USA","EMAIL":"dmukha@wistar.org","PHONE":"+12154956903","FUNDING_SOURCE":"This work was supported by grants from the National Institutes of Health (NIH) National Cancer Institute (NCI) DP2 CA249950-01 (Z.T.S.), NIH NCI P01 CA114046 (Z.T.S.), Melanoma Research Foundation 717173 (Z.T.S.), and Susan G. Komen CCR19608782 (Z.T.S.).","PUBLICATIONS":"Submission Pending","CONTRIBUTORS":"Dzmitry Mukha, Jena Dessain, Seamus O’Connor, Katherine Pniewski, Fabrizio Bertolazzi, Jeet Patel, Mary Mullins, Zachary T. Schug"},

"STUDY":{"STUDY_TITLE":"BT-474 cells fed with [U-13C6] D-glucose or [U-13C5] L-glutamine and treated with Fasnall and GSK2194069 for 24 h","STUDY_TYPE":"Intracellular metabolomics, [U-13C6] glucose tracing","STUDY_SUMMARY":"BT-474 cells fed with [U-13C6] D-glucose or [U-13C5] L-glutamine and treated with Fasnall and GSK2194069 for 24 h","INSTITUTE":"Wistar Institute","DEPARTMENT":"Molecular and Cellular Oncogenesis Program, Ellen and Ronald Caplan Cancer Center","LABORATORY":"Schug''s Lab","LAST_NAME":"Mukha","FIRST_NAME":"Dzmitry","ADDRESS":"3601 Spruce St, Philadelphia, PA 19104, USA","EMAIL":"dmukha@wistar.org","PHONE":"2154956903","NUM_GROUPS":"6","TOTAL_SUBJECTS":"18","PUBLICATIONS":"Submission Pending"},

"SUBJECT":{"SUBJECT_TYPE":"Cultured cells","SUBJECT_SPECIES":"Homo sapiens","TAXONOMY_ID":"9606","AGE_OR_AGE_RANGE":"60","GENDER":"Female","CELL_STRAIN_DETAILS":"BT-474, breast cancer cell line"},
"SUBJECT_SAMPLE_FACTORS":[
{
"Subject ID":"-",
"Sample ID":"01_Blank",
"Factors":{"Sample source":"BT-474 intracellular metabolites","Isotopic Tracer":"NA","Drug Treatment":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"01_Blank.raw","RAW_FILE_NAME(Raw File Name)":"NEG_01_Blank.mzXML","RAW_FILE_NAME(Raw File Name )":"POS_01_Blank.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"01_Blank_20220515015111",
"Factors":{"Sample source":"BT-474 intracellular metabolites","Isotopic Tracer":"NA","Drug Treatment":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"01_Blank_20220515015111.raw","RAW_FILE_NAME(Raw File Name)":"NEG_01_Blank_20220515015111.mzXML","RAW_FILE_NAME(Raw File Name )":"POS_01_Blank_20220515015111.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"02_BT474_Gluc_contr",
"Factors":{"Sample source":"BT-474 intracellular metabolites","Isotopic Tracer":"[13C6] D-glucose","Drug Treatment":"Vehicle"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"02_BT474_Gluc_contr.raw","RAW_FILE_NAME(Raw File Name)":"NEG_02_BT474_Gluc_contr.mzXML","RAW_FILE_NAME(Raw File Name )":"POS_02_BT474_Gluc_contr.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"03_BT474_Gluc_fasnall",
"Factors":{"Sample source":"BT-474 intracellular metabolites","Isotopic Tracer":"[13C6] D-glucose","Drug Treatment":"1 uM Fasnall"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"03_BT474_Gluc_fasnall.raw","RAW_FILE_NAME(Raw File Name)":"NEG_03_BT474_Gluc_fasnall.mzXML","RAW_FILE_NAME(Raw File Name )":"POS_03_BT474_Gluc_fasnall.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"04_BT474_Gluc_GSK",
"Factors":{"Sample source":"BT-474 intracellular metabolites","Isotopic Tracer":"[13C6] D-glucose","Drug Treatment":"1 uM GSK2194069"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"04_BT474_Gluc_GSK.raw","RAW_FILE_NAME(Raw File Name)":"NEG_04_BT474_Gluc_GSK.mzXML","RAW_FILE_NAME(Raw File Name )":"POS_04_BT474_Gluc_GSK.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"05_BT474_Gluc_contr",
"Factors":{"Sample source":"BT-474 intracellular metabolites","Isotopic Tracer":"[13C6] D-glucose","Drug Treatment":"Vehicle"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"05_BT474_Gluc_contr.raw","RAW_FILE_NAME(Raw File Name)":"NEG_05_BT474_Gluc_contr.mzXML","RAW_FILE_NAME(Raw File Name )":"POS_05_BT474_Gluc_contr.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"06_BT474_Gluc_fasnall",
"Factors":{"Sample source":"BT-474 intracellular metabolites","Isotopic Tracer":"[13C6] D-glucose","Drug Treatment":"1 uM Fasnall"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"06_BT474_Gluc_fasnall.raw","RAW_FILE_NAME(Raw File Name)":"NEG_06_BT474_Gluc_fasnall.mzXML","RAW_FILE_NAME(Raw File Name )":"POS_06_BT474_Gluc_fasnall.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"07_BT474_Gluc_GSK",
"Factors":{"Sample source":"BT-474 intracellular metabolites","Isotopic Tracer":"[13C6] D-glucose","Drug Treatment":"1 uM GSK2194069"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"07_BT474_Gluc_GSK.raw","RAW_FILE_NAME(Raw File Name)":"NEG_07_BT474_Gluc_GSK.mzXML","RAW_FILE_NAME(Raw File Name )":"POS_07_BT474_Gluc_GSK.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"08_BT474_Gluc_contr",
"Factors":{"Sample source":"BT-474 intracellular metabolites","Isotopic Tracer":"[13C6] D-glucose","Drug Treatment":"Vehicle"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"08_BT474_Gluc_contr.raw","RAW_FILE_NAME(Raw File Name)":"NEG_08_BT474_Gluc_contr.mzXML","RAW_FILE_NAME(Raw File Name )":"POS_08_BT474_Gluc_contr.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"09_BT474_Gluc_fasnall",
"Factors":{"Sample source":"BT-474 intracellular metabolites","Isotopic Tracer":"[13C6] D-glucose","Drug Treatment":"1 uM Fasnall"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"09_BT474_Gluc_fasnall.raw","RAW_FILE_NAME(Raw File Name)":"NEG_09_BT474_Gluc_fasnall.mzXML","RAW_FILE_NAME(Raw File Name )":"POS_09_BT474_Gluc_fasnall.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"10_BT474_Gluc_GSK",
"Factors":{"Sample source":"BT-474 intracellular metabolites","Isotopic Tracer":"[13C6] D-glucose","Drug Treatment":"1 uM GSK2194069"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"10_BT474_Gluc_GSK.raw","RAW_FILE_NAME(Raw File Name)":"NEG_10_BT474_Gluc_GSK.mzXML","RAW_FILE_NAME(Raw File Name )":"POS_10_BT474_Gluc_GSK.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"11_Blank",
"Factors":{"Sample source":"BT-474 intracellular metabolites","Isotopic Tracer":"NA","Drug Treatment":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"11_Blank.raw","RAW_FILE_NAME(Raw File Name)":"NEG_11_Blank.mzXML","RAW_FILE_NAME(Raw File Name )":"POS_11_Blank.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"12_BT474_Gln_contr",
"Factors":{"Sample source":"BT-474 intracellular metabolites","Isotopic Tracer":"[13C5] L-glutamine","Drug Treatment":"Vehicle"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"12_BT474_Gln_contr.raw","RAW_FILE_NAME(Raw File Name)":"NEG_12_BT474_Gln_contr.mzXML","RAW_FILE_NAME(Raw File Name )":"POS_12_BT474_Gln_contr.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"13_BT474_Gln_fasnall",
"Factors":{"Sample source":"BT-474 intracellular metabolites","Isotopic Tracer":"[13C5] L-glutamine","Drug Treatment":"1 uM Fasnall"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"13_BT474_Gln_fasnall.raw","RAW_FILE_NAME(Raw File Name)":"NEG_13_BT474_Gln_fasnall.mzXML","RAW_FILE_NAME(Raw File Name )":"POS_13_BT474_Gln_fasnall.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"14_BT474_Gln_GSK",
"Factors":{"Sample source":"BT-474 intracellular metabolites","Isotopic Tracer":"[13C5] L-glutamine","Drug Treatment":"1 uM GSK2194069"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"14_BT474_Gln_GSK.raw","RAW_FILE_NAME(Raw File Name)":"NEG_14_BT474_Gln_GSK.mzXML","RAW_FILE_NAME(Raw File Name )":"POS_14_BT474_Gln_GSK.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"15_BT474_Gln_contr",
"Factors":{"Sample source":"BT-474 intracellular metabolites","Isotopic Tracer":"[13C5] L-glutamine","Drug Treatment":"Vehicle"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"15_BT474_Gln_contr.raw","RAW_FILE_NAME(Raw File Name)":"NEG_15_BT474_Gln_contr.mzXML","RAW_FILE_NAME(Raw File Name )":"POS_15_BT474_Gln_contr.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"16_BT474_Gln_fasnall",
"Factors":{"Sample source":"BT-474 intracellular metabolites","Isotopic Tracer":"[13C5] L-glutamine","Drug Treatment":"1 uM Fasnall"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"16_BT474_Gln_fasnall.raw","RAW_FILE_NAME(Raw File Name)":"NEG_16_BT474_Gln_fasnall.mzXML","RAW_FILE_NAME(Raw File Name )":"POS_16_BT474_Gln_fasnall.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"17_BT474_Gln_GSK",
"Factors":{"Sample source":"BT-474 intracellular metabolites","Isotopic Tracer":"[13C5] L-glutamine","Drug Treatment":"1 uM GSK2194069"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"17_BT474_Gln_GSK.raw","RAW_FILE_NAME(Raw File Name)":"NEG_17_BT474_Gln_GSK.mzXML","RAW_FILE_NAME(Raw File Name )":"POS_17_BT474_Gln_GSK.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"18_BT474_Gln_contr",
"Factors":{"Sample source":"BT-474 intracellular metabolites","Isotopic Tracer":"[13C5] L-glutamine","Drug Treatment":"Vehicle"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"18_BT474_Gln_contr.raw","RAW_FILE_NAME(Raw File Name)":"NEG_18_BT474_Gln_contr.mzXML","RAW_FILE_NAME(Raw File Name )":"POS_18_BT474_Gln_contr.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"19_BT474_Gln_fasnall",
"Factors":{"Sample source":"BT-474 intracellular metabolites","Isotopic Tracer":"[13C5] L-glutamine","Drug Treatment":"1 uM Fasnall"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"19_BT474_Gln_fasnall.raw","RAW_FILE_NAME(Raw File Name)":"NEG_19_BT474_Gln_fasnall.mzXML","RAW_FILE_NAME(Raw File Name )":"POS_19_BT474_Gln_fasnall.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"20_BT474_Gln_GSK",
"Factors":{"Sample source":"BT-474 intracellular metabolites","Isotopic Tracer":"[13C5] L-glutamine","Drug Treatment":"1 uM GSK2194069"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"20_BT474_Gln_GSK.raw","RAW_FILE_NAME(Raw File Name)":"NEG_20_BT474_Gln_GSK.mzXML","RAW_FILE_NAME(Raw File Name )":"POS_20_BT474_Gln_GSK.mzXML"}
},
{
"Subject ID":"-",
"Sample ID":"21_Blank",
"Factors":{"Sample source":"BT-474 intracellular metabolites","Isotopic Tracer":"NA","Drug Treatment":"NA"},
"Additional sample data":{"RAW_FILE_NAME(Raw File Name)":"21_Blank.raw","RAW_FILE_NAME(Raw File Name)":"NEG_21_Blank.mzXML","RAW_FILE_NAME(Raw File Name )":"POS_21_Blank.mzXML"}
}
],
"COLLECTION":{"COLLECTION_SUMMARY":"One PBS washing, 80% methanol extraction.","COLLECTION_PROTOCOL_FILENAME":"DM_metabolomics_samples.txt","SAMPLE_TYPE":"Cultured cells","COLLECTION_METHOD":"80% methanol extraction","VOLUMEORAMOUNT_COLLECTED":"500 ul","STORAGE_CONDITIONS":"-80℃","COLLECTION_VIALS":"1.5 ml plastic centrifuge tubes","STORAGE_VIALS":"1.5 ml plastic centrifuge tubes"},

"TREATMENT":{"TREATMENT_SUMMARY":"Cells were grown in RPMI-1640 supplemented with [U-13C6] glucose and treated with various Fasnall concentrations.","TREATMENT_COMPOUND":"Fasnall","TREATMENT_DOSE":"50 nM - 5 uM","TREATMENT_DOSEDURATION":"4 h","TREATMENT_VEHICLE":"DMSO","CELL_GROWTH_CONTAINER":"6-well plates","CELL_MEDIA":"RPMI-1640","CELL_ENVIR_COND":"37C, 5% CO2","CELL_PCT_CONFLUENCE":"~70%"},

"SAMPLEPREP":{"SAMPLEPREP_SUMMARY":"Metabolites were extracted with ice-cold 80% methanol.","SAMPLEPREP_PROTOCOL_FILENAME":"DM_metabolomics_samples.txt","EXTRACTION_METHOD":"80% methanol","EXTRACT_ENRICHMENT":"None","EXTRACT_CLEANUP":"None","EXTRACT_STORAGE":"-80℃","SAMPLE_RESUSPENSION":"None","SAMPLE_DERIVATIZATION":"None","SAMPLE_SPIKING":"None","SUBCELLULAR_LOCATION":"Intracellular metabolites"},

"CHROMATOGRAPHY":{"CHROMATOGRAPHY_TYPE":"HILIC","INSTRUMENT_NAME":"Thermo Dionex Ultimate 3000 RS","COLUMN_NAME":"Merck SeQuant ZIC-pHILIC (150 x 2.1mm,5um)","SOLVENT_A":"Water with 0.01% ammonium hydroxide and 20 mM ammonium bicarbonate","SOLVENT_B":"Acetonitrile","FLOW_GRADIENT":"A linear solvent gradient of a total duration 22.5 min was starting with 0.2 ml/min flow rate of 80% solvent B, 12.5 min – 30%, 15 min – 30%, 15.2 min – 80%, 20 min – 80%, 21 min – flow rate 0.3 ml/min, 22 min – flow rate 0.3 ml/min, 22.1 min – flow rate 0.2 ml/min.","FLOW_RATE":"0.2 ml/min","COLUMN_TEMPERATURE":"40"},

"ANALYSIS":{"ANALYSIS_TYPE":"MS","LABORATORY_NAME":"Wistar Institute Proteomics & Metabolomic Core","OPERATOR_NAME":"Nicole Gorman","DETECTOR_TYPE":"Orbitrap"},

"MS":{"INSTRUMENT_NAME":"Thermo Q Exactive HF-X Orbitrap","INSTRUMENT_TYPE":"Orbitrap","MS_TYPE":"ESI","ION_MODE":"NEGATIVE","MS_COMMENTS":"The HESI ion source voltage was set to the following parameters: 3,600 V in both polarity modes, sheath gas 30, auxiliary gas 5, spare gas 0, probe heater 200 °C, capillary temperature 325 °C, S-Lens RF level 65. The mass spectrometer was set to acquire data in the polarity-switching mode averaging two microscans with 60,000 resolution, automatic gain control (AGC) target 5e6, scan range 72-1080 m/z, and maximum orbitrap injection time (IT) 200 ms. Data were converted into the mzXML format by ProteoWizard and analyzed in MAVEN.","ION_SOURCE_TEMPERATURE":"200","ION_SPRAY_VOLTAGE":"3600","IONIZATION":"Both","SOURCE_TEMPERATURE":"200","AUTOMATIC_GAIN_CONTROL":"5e6","DATAFORMAT":"RAW"},

"MS_METABOLITE_DATA":{
"Units":"AU",

"Data":[{"Metabolite":"Malonyl-CoA C12 PARENT","01_Blank":"0","01_Blank_20220515015111":"0","02_BT474_Gluc_contr":"6501.734","03_BT474_Gluc_fasnall":"0","04_BT474_Gluc_GSK":"621793.4","05_BT474_Gluc_contr":"9712.603","06_BT474_Gluc_fasnall":"0","07_BT474_Gluc_GSK":"584169.7","08_BT474_Gluc_contr":"10176.06","09_BT474_Gluc_fasnall":"0","10_BT474_Gluc_GSK":"593211.4","11_Blank":"0","12_BT474_Gln_contr":"102471.9","13_BT474_Gln_fasnall":"31026.02","14_BT474_Gln_GSK":"3060857","15_BT474_Gln_contr":"85805.13","16_BT474_Gln_fasnall":"50949.54","17_BT474_Gln_GSK":"2694979","18_BT474_Gln_contr":"62157.01","19_BT474_Gln_fasnall":"19749.92","20_BT474_Gln_GSK":"3049858","21_Blank":"0"},{"Metabolite":"Malonyl-CoA C13-label-1","01_Blank":"0","01_Blank_20220515015111":"0","02_BT474_Gluc_contr":"0","03_BT474_Gluc_fasnall":"0","04_BT474_Gluc_GSK":"261953.4","05_BT474_Gluc_contr":"0","06_BT474_Gluc_fasnall":"0","07_BT474_Gluc_GSK":"236072.1","08_BT474_Gluc_contr":"0","09_BT474_Gluc_fasnall":"0","10_BT474_Gluc_GSK":"268797.8","11_Blank":"0","12_BT474_Gln_contr":"26224.55","13_BT474_Gln_fasnall":"0","14_BT474_Gln_GSK":"1014086","15_BT474_Gln_contr":"12503.32","16_BT474_Gln_fasnall":"0","17_BT474_Gln_GSK":"778126.5","18_BT474_Gln_contr":"0","19_BT474_Gln_fasnall":"0","20_BT474_Gln_GSK":"908886.1","21_Blank":"0"},{"Metabolite":"Malonyl-CoA C13-label-2","01_Blank":"0","01_Blank_20220515015111":"0","02_BT474_Gluc_contr":"0","03_BT474_Gluc_fasnall":"22523.98","04_BT474_Gluc_GSK":"1033094","05_BT474_Gluc_contr":"10256.14","06_BT474_Gluc_fasnall":"10094.08","07_BT474_Gluc_GSK":"944914.1","08_BT474_Gluc_contr":"15166","09_BT474_Gluc_fasnall":"9989.954","10_BT474_Gluc_GSK":"916506.2","11_Blank":"0","12_BT474_Gln_contr":"8470.67","13_BT474_Gln_fasnall":"0","14_BT474_Gln_GSK":"474713.5","15_BT474_Gln_contr":"0","16_BT474_Gln_fasnall":"0","17_BT474_Gln_GSK":"370059.2","18_BT474_Gln_contr":"0","19_BT474_Gln_fasnall":"0","20_BT474_Gln_GSK":"442113.3","21_Blank":"0"},{"Metabolite":"Malonyl-CoA C13-label-3","01_Blank":"0","01_Blank_20220515015111":"0","02_BT474_Gluc_contr":"6529.942","03_BT474_Gluc_fasnall":"0","04_BT474_Gluc_GSK":"336841","05_BT474_Gluc_contr":"10817.05","06_BT474_Gluc_fasnall":"0","07_BT474_Gluc_GSK":"315430.2","08_BT474_Gluc_contr":"0","09_BT474_Gluc_fasnall":"0","10_BT474_Gluc_GSK":"349816","11_Blank":"0","12_BT474_Gln_contr":"0","13_BT474_Gln_fasnall":"0","14_BT474_Gln_GSK":"73299.59","15_BT474_Gln_contr":"0","16_BT474_Gln_fasnall":"0","17_BT474_Gln_GSK":"0","18_BT474_Gln_contr":"0","19_BT474_Gln_fasnall":"0","20_BT474_Gln_GSK":"48866.59","21_Blank":"0"},{"Metabolite":"Malonyl-CoA C13-label-4","01_Blank":"0","01_Blank_20220515015111":"0","02_BT474_Gluc_contr":"0","03_BT474_Gluc_fasnall":"0","04_BT474_Gluc_GSK":"270572.5","05_BT474_Gluc_contr":"0","06_BT474_Gluc_fasnall":"0","07_BT474_Gluc_GSK":"259214","08_BT474_Gluc_contr":"0","09_BT474_Gluc_fasnall":"0","10_BT474_Gluc_GSK":"235162.6","11_Blank":"0","12_BT474_Gln_contr":"0","13_BT474_Gln_fasnall":"0","14_BT474_Gln_GSK":"0","15_BT474_Gln_contr":"0","16_BT474_Gln_fasnall":"0","17_BT474_Gln_GSK":"0","18_BT474_Gln_contr":"0","19_BT474_Gln_fasnall":"0","20_BT474_Gln_GSK":"17177.42","21_Blank":"0"},{"Metabolite":"Malonyl-CoA C13-label-5","01_Blank":"0","01_Blank_20220515015111":"0","02_BT474_Gluc_contr":"0","03_BT474_Gluc_fasnall":"0","04_BT474_Gluc_GSK":"867961.2","05_BT474_Gluc_contr":"22900","06_BT474_Gluc_fasnall":"0","07_BT474_Gluc_GSK":"814100.5","08_BT474_Gluc_contr":"0","09_BT474_Gluc_fasnall":"0","10_BT474_Gluc_GSK":"796645.3","11_Blank":"0","12_BT474_Gln_contr":"0","13_BT474_Gln_fasnall":"0","14_BT474_Gln_GSK":"0","15_BT474_Gln_contr":"0","16_BT474_Gln_fasnall":"0","17_BT474_Gln_GSK":"0","18_BT474_Gln_contr":"0","19_BT474_Gln_fasnall":"0","20_BT474_Gln_GSK":"0","21_Blank":"0"},{"Metabolite":"Malonyl-CoA 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m/z":"NA","parent":"852.1072","pubchem id":"644066","kegg id":"C00083","regno":"50143","comments":"Peak was not detected"},{"Metabolite":"Malonyl-CoA C13-label-16","retention time":"NA","quantified m/z":"NA","parent":"852.1072","pubchem id":"644066","kegg id":"C00083","regno":"50143","comments":"Peak was not detected"},{"Metabolite":"Malonyl-CoA C13-label-17","retention time":"NA","quantified m/z":"NA","parent":"852.1072","pubchem id":"644066","kegg id":"C00083","regno":"50143","comments":"Peak was not detected"},{"Metabolite":"Malonyl-CoA C13-label-18","retention time":"NA","quantified m/z":"NA","parent":"852.1072","pubchem id":"644066","kegg id":"C00083","regno":"50143","comments":"Peak was not detected"},{"Metabolite":"Malonyl-CoA C13-label-19","retention time":"NA","quantified m/z":"NA","parent":"852.1072","pubchem id":"644066","kegg id":"C00083","regno":"50143","comments":"Peak was not detected"},{"Metabolite":"Malonyl-CoA C13-label-20","retention time":"NA","quantified m/z":"NA","parent":"852.1072","pubchem id":"644066","kegg id":"C00083","regno":"50143","comments":"Peak was not detected"},{"Metabolite":"Malonyl-CoA C13-label-21","retention time":"NA","quantified m/z":"NA","parent":"852.1072","pubchem id":"644066","kegg id":"C00083","regno":"50143","comments":"Peak was not detected"},{"Metabolite":"Malonyl-CoA C13-label-22","retention time":"NA","quantified m/z":"NA","parent":"852.1072","pubchem id":"644066","kegg id":"C00083","regno":"50143","comments":"Peak was not detected"},{"Metabolite":"Malonyl-CoA C13-label-23","retention time":"NA","quantified m/z":"NA","parent":"852.1072","pubchem id":"644066","kegg id":"C00083","regno":"50143","comments":"Peak was not detected"},{"Metabolite":"Malonyl-CoA C13-label-24","retention time":"NA","quantified m/z":"NA","parent":"852.1072","pubchem id":"644066","kegg id":"C00083","regno":"50143","comments":"Peak was not detected"},{"Metabolite":"Malonic acid C12 PARENT","retention time":"9.782216","quantified m/z":"103.0035","parent":"103.0035","pubchem id":"867","kegg id":"C00383","regno":"1964","comments":""},{"Metabolite":"Malonic acid C13-label-1","retention time":"9.833539","quantified m/z":"104.0067","parent":"103.0035","pubchem id":"867","kegg id":"C00383","regno":"1964","comments":""},{"Metabolite":"Malonic acid C13-label-2","retention time":"9.837502","quantified m/z":"105.0101","parent":"103.0035","pubchem id":"867","kegg id":"C00383","regno":"1964","comments":""},{"Metabolite":"Malonic acid C13-label-3","retention time":"9.860894","quantified m/z":"106.0134","parent":"103.0035","pubchem id":"867","kegg id":"C00383","regno":"1964","comments":""},{"Metabolite":"Succinate C12 PARENT","retention time":"9.676338","quantified m/z":"117.019","parent":"117.019","pubchem id":"1110","kegg id":"C00042","regno":"1966","comments":""},{"Metabolite":"Succinate C13-label-1","retention time":"9.671443","quantified m/z":"118.0223","parent":"117.019","pubchem id":"1110","kegg 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id":"C00024","regno":"50043","comments":"Peak was not detected"},{"Metabolite":"Acetyl-CoA C13-label-18","retention time":"NA","quantified m/z":"NA","parent":"808.1179","pubchem id":"444493","kegg id":"C00024","regno":"50043","comments":"Peak was not detected"},{"Metabolite":"Acetyl-CoA C13-label-19","retention time":"NA","quantified m/z":"NA","parent":"808.1179","pubchem id":"444493","kegg id":"C00024","regno":"50043","comments":"Peak was not detected"},{"Metabolite":"Acetyl-CoA C13-label-20","retention time":"NA","quantified m/z":"NA","parent":"808.1179","pubchem id":"444493","kegg id":"C00024","regno":"50043","comments":"Peak was not detected"},{"Metabolite":"Acetyl-CoA C13-label-21","retention time":"NA","quantified m/z":"NA","parent":"808.1179","pubchem id":"444493","kegg id":"C00024","regno":"50043","comments":"Peak was not detected"},{"Metabolite":"Acetyl-CoA C13-label-22","retention time":"NA","quantified m/z":"NA","parent":"808.1179","pubchem id":"444493","kegg id":"C00024","regno":"50043","comments":"Peak was not detected"},{"Metabolite":"Acetyl-CoA C13-label-23","retention time":"NA","quantified m/z":"NA","parent":"808.1179","pubchem id":"444493","kegg id":"C00024","regno":"50043","comments":"Peak was not detected"},{"Metabolite":"Citrate C12 PARENT","retention time":"11.07584","quantified m/z":"191.0195","parent":"191.0195","pubchem id":"311","kegg id":"C00158","regno":"37071","comments":""},{"Metabolite":"Citrate C13-label-1","retention time":"11.07012","quantified m/z":"192.0224","parent":"191.0195","pubchem id":"311","kegg id":"C00158","regno":"37071","comments":""},{"Metabolite":"Citrate C13-label-2","retention time":"11.06654","quantified m/z":"193.0259","parent":"191.0195","pubchem id":"311","kegg id":"C00158","regno":"37071","comments":""},{"Metabolite":"Citrate C13-label-3","retention time":"11.0654","quantified m/z":"194.0291","parent":"191.0195","pubchem id":"311","kegg 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m/z":"843.1718","parent":"836.1486","pubchem id":"122283","kegg id":"C00136","regno":"50132","comments":""},{"Metabolite":"Butanoyl-CoA C13-label-8","retention time":"7.480717","quantified m/z":"844.1741","parent":"836.1486","pubchem id":"122283","kegg id":"C00136","regno":"50132","comments":""},{"Metabolite":"Butanoyl-CoA C13-label-9","retention time":"7.459386","quantified m/z":"845.1779","parent":"836.1486","pubchem id":"122283","kegg id":"C00136","regno":"50132","comments":""},{"Metabolite":"Butanoyl-CoA C13-label-10","retention time":"7.466667","quantified m/z":"846.1808","parent":"836.1486","pubchem id":"122283","kegg id":"C00136","regno":"50132","comments":""},{"Metabolite":"Butanoyl-CoA C13-label-11","retention time":"7.4562","quantified m/z":"847.186","parent":"836.1486","pubchem id":"122283","kegg id":"C00136","regno":"50132","comments":""},{"Metabolite":"Butanoyl-CoA C13-label-12","retention time":"7.44135","quantified m/z":"848.1937","parent":"836.1486","pubchem id":"122283","kegg id":"C00136","regno":"50132","comments":""},{"Metabolite":"Butanoyl-CoA C13-label-13","retention time":"7.34995","quantified m/z":"849.1972","parent":"836.1486","pubchem id":"122283","kegg id":"C00136","regno":"50132","comments":""},{"Metabolite":"Butanoyl-CoA C13-label-14","retention time":"NA","quantified m/z":"NA","parent":"836.1486","pubchem id":"122283","kegg id":"C00136","regno":"50132","comments":"Peak was not detected"},{"Metabolite":"Butanoyl-CoA C13-label-15","retention time":"NA","quantified m/z":"NA","parent":"836.1486","pubchem id":"122283","kegg id":"C00136","regno":"50132","comments":"Peak was not detected"},{"Metabolite":"Butanoyl-CoA C13-label-16","retention time":"NA","quantified m/z":"NA","parent":"836.1486","pubchem id":"122283","kegg id":"C00136","regno":"50132","comments":"Peak was not detected"},{"Metabolite":"Butanoyl-CoA C13-label-17","retention time":"NA","quantified m/z":"NA","parent":"836.1486","pubchem id":"122283","kegg id":"C00136","regno":"50132","comments":"Peak was not detected"},{"Metabolite":"Butanoyl-CoA C13-label-18","retention time":"NA","quantified m/z":"NA","parent":"836.1486","pubchem id":"122283","kegg id":"C00136","regno":"50132","comments":"Peak was not detected"},{"Metabolite":"Butanoyl-CoA C13-label-19","retention time":"NA","quantified m/z":"NA","parent":"836.1486","pubchem id":"122283","kegg id":"C00136","regno":"50132","comments":"Peak was not detected"},{"Metabolite":"Butanoyl-CoA C13-label-20","retention time":"NA","quantified m/z":"NA","parent":"836.1486","pubchem id":"122283","kegg id":"C00136","regno":"50132","comments":"Peak was not detected"},{"Metabolite":"Butanoyl-CoA C13-label-21","retention time":"NA","quantified m/z":"NA","parent":"836.1486","pubchem id":"122283","kegg id":"C00136","regno":"50132","comments":"Peak was not detected"},{"Metabolite":"Butanoyl-CoA C13-label-22","retention time":"NA","quantified m/z":"NA","parent":"836.1486","pubchem id":"122283","kegg id":"C00136","regno":"50132","comments":"Peak was not detected"},{"Metabolite":"Butanoyl-CoA C13-label-23","retention time":"NA","quantified m/z":"NA","parent":"836.1486","pubchem id":"122283","kegg id":"C00136","regno":"50132","comments":"Peak was not detected"},{"Metabolite":"Butanoyl-CoA C13-label-24","retention time":"NA","quantified m/z":"NA","parent":"836.1486","pubchem id":"122283","kegg id":"C00136","regno":"50132","comments":"Peak was not detected"},{"Metabolite":"Butanoyl-CoA C13-label-25","retention time":"NA","quantified m/z":"NA","parent":"836.1486","pubchem id":"122283","kegg id":"C00136","regno":"50132","comments":"Peak was not detected"},{"Metabolite":"D-Sedoheptulose 7-phosphate C12 PARENT","retention time":"10.22416","quantified m/z":"289.0325","parent":"289.0325","pubchem id":"165007","kegg id":"C05382","regno":"37585","comments":""},{"Metabolite":"D-Sedoheptulose 7-phosphate C13-label-1","retention time":"10.21638","quantified m/z":"290.0357","parent":"289.0325","pubchem id":"165007","kegg id":"C05382","regno":"37585","comments":""},{"Metabolite":"D-Sedoheptulose 7-phosphate C13-label-2","retention time":"10.17247","quantified m/z":"291.0409","parent":"289.0325","pubchem id":"165007","kegg id":"C05382","regno":"37585","comments":""},{"Metabolite":"D-Sedoheptulose 7-phosphate C13-label-3","retention time":"10.24914","quantified m/z":"292.0425","parent":"289.0325","pubchem id":"165007","kegg id":"C05382","regno":"37585","comments":""},{"Metabolite":"D-Sedoheptulose 7-phosphate C13-label-4","retention time":"10.23301","quantified m/z":"293.046","parent":"289.0325","pubchem id":"165007","kegg id":"C05382","regno":"37585","comments":""},{"Metabolite":"D-Sedoheptulose 7-phosphate C13-label-5","retention time":"10.26069","quantified m/z":"294.0491","parent":"289.0325","pubchem id":"165007","kegg id":"C05382","regno":"37585","comments":""},{"Metabolite":"D-Sedoheptulose 7-phosphate C13-label-6","retention time":"10.25025","quantified m/z":"295.0523","parent":"289.0325","pubchem id":"165007","kegg id":"C05382","regno":"37585","comments":""},{"Metabolite":"D-Sedoheptulose 7-phosphate C13-label-7","retention time":"10.24016","quantified m/z":"296.0556","parent":"289.0325","pubchem id":"165007","kegg id":"C05382","regno":"37585","comments":""},{"Metabolite":"Dihydroxyacetone phosphate C12 PARENT","retention time":"9.729023","quantified m/z":"168.9903","parent":"168.9903","pubchem id":"668","kegg id":"C00111","regno":"37815","comments":""},{"Metabolite":"Dihydroxyacetone phosphate C13-label-1","retention time":"9.725675","quantified m/z":"169.9937","parent":"168.9903","pubchem id":"668","kegg id":"C00111","regno":"37815","comments":""},{"Metabolite":"Dihydroxyacetone phosphate C13-label-2","retention time":"9.757837","quantified m/z":"170.9969","parent":"168.9903","pubchem id":"668","kegg id":"C00111","regno":"37815","comments":""},{"Metabolite":"Dihydroxyacetone phosphate 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id":"C00004","regno":"42581","comments":""},{"Metabolite":"NADH C13-label-6","retention time":"8.745857","quantified m/z":"670.1365","parent":"664.1168","pubchem id":"439153","kegg id":"C00004","regno":"42581","comments":""},{"Metabolite":"NADH C13-label-7","retention time":"8.75037","quantified m/z":"671.1394","parent":"664.1168","pubchem id":"439153","kegg id":"C00004","regno":"42581","comments":""},{"Metabolite":"NADH C13-label-8","retention time":"8.741354","quantified m/z":"672.1431","parent":"664.1168","pubchem id":"439153","kegg id":"C00004","regno":"42581","comments":""},{"Metabolite":"NADH C13-label-9","retention time":"8.741339","quantified m/z":"673.1467","parent":"664.1168","pubchem id":"439153","kegg id":"C00004","regno":"42581","comments":""},{"Metabolite":"NADH C13-label-10","retention time":"8.748112","quantified m/z":"674.1501","parent":"664.1168","pubchem id":"439153","kegg id":"C00004","regno":"42581","comments":""},{"Metabolite":"NADH C13-label-11","retention time":"8.743606","quantified m/z":"675.1531","parent":"664.1168","pubchem id":"439153","kegg id":"C00004","regno":"42581","comments":""},{"Metabolite":"NADH C13-label-12","retention time":"8.745855","quantified m/z":"676.1559","parent":"664.1168","pubchem id":"439153","kegg id":"C00004","regno":"42581","comments":""},{"Metabolite":"NADH C13-label-13","retention time":"8.730046","quantified m/z":"677.1591","parent":"664.1168","pubchem id":"439153","kegg id":"C00004","regno":"42581","comments":""},{"Metabolite":"NADH C13-label-14","retention time":"8.73005","quantified m/z":"678.1619","parent":"664.1168","pubchem id":"439153","kegg id":"C00004","regno":"42581","comments":""},{"Metabolite":"NADH C13-label-15","retention time":"8.733623","quantified m/z":"679.1658","parent":"664.1168","pubchem id":"439153","kegg id":"C00004","regno":"42581","comments":""},{"Metabolite":"NADH C13-label-16","retention time":"NA","quantified m/z":"NA","parent":"664.1168","pubchem id":"439153","kegg id":"C00004","regno":"42581","comments":"Peak was not detected"},{"Metabolite":"NADH C13-label-17","retention time":"NA","quantified m/z":"NA","parent":"664.1168","pubchem id":"439153","kegg id":"C00004","regno":"42581","comments":"Peak was not detected"},{"Metabolite":"NADH C13-label-18","retention time":"NA","quantified m/z":"NA","parent":"664.1168","pubchem id":"439153","kegg id":"C00004","regno":"42581","comments":"Peak was not detected"},{"Metabolite":"NADH C13-label-19","retention time":"NA","quantified m/z":"NA","parent":"664.1168","pubchem id":"439153","kegg id":"C00004","regno":"42581","comments":"Peak was not detected"},{"Metabolite":"NADH C13-label-20","retention time":"NA","quantified m/z":"NA","parent":"664.1168","pubchem id":"439153","kegg id":"C00004","regno":"42581","comments":"Peak was not detected"},{"Metabolite":"NADH C13-label-21","retention time":"NA","quantified m/z":"NA","parent":"664.1168","pubchem id":"439153","kegg id":"C00004","regno":"42581","comments":"Peak was not detected"},{"Metabolite":"NAD+ C12 PARENT","retention time":"8.968937","quantified m/z":"662.1013","parent":"662.1013","pubchem id":"5892","kegg id":"C00006","regno":"71883","comments":""},{"Metabolite":"NAD+ C13-label-1","retention time":"8.971226","quantified m/z":"663.1043","parent":"662.1013","pubchem id":"5892","kegg id":"C00006","regno":"71883","comments":""},{"Metabolite":"NAD+ C13-label-2","retention time":"8.978962","quantified m/z":"664.1088","parent":"662.1013","pubchem id":"5892","kegg id":"C00006","regno":"71883","comments":""},{"Metabolite":"NAD+ C13-label-3","retention time":"8.978923","quantified m/z":"665.1117","parent":"662.1013","pubchem id":"5892","kegg id":"C00006","regno":"71883","comments":""},{"Metabolite":"NAD+ C13-label-4","retention time":"8.970455","quantified m/z":"666.1152","parent":"662.1013","pubchem id":"5892","kegg id":"C00006","regno":"71883","comments":""},{"Metabolite":"NAD+ C13-label-5","retention time":"8.985937","quantified m/z":"667.1179","parent":"662.1013","pubchem id":"5892","kegg id":"C00006","regno":"71883","comments":""},{"Metabolite":"NAD+ C13-label-6","retention time":"8.976772","quantified m/z":"668.121","parent":"662.1013","pubchem id":"5892","kegg id":"C00006","regno":"71883","comments":""},{"Metabolite":"NAD+ C13-label-7","retention time":"8.986008","quantified m/z":"669.1255","parent":"662.1013","pubchem id":"5892","kegg id":"C00006","regno":"71883","comments":""},{"Metabolite":"NAD+ C13-label-8","retention time":"8.981339","quantified m/z":"670.1282","parent":"662.1013","pubchem id":"5892","kegg id":"C00006","regno":"71883","comments":""},{"Metabolite":"NAD+ C13-label-9","retention time":"8.976749","quantified m/z":"671.1313","parent":"662.1013","pubchem id":"5892","kegg id":"C00006","regno":"71883","comments":""},{"Metabolite":"NAD+ C13-label-10","retention time":"8.98595","quantified m/z":"672.1348","parent":"662.1013","pubchem id":"5892","kegg id":"C00006","regno":"71883","comments":""},{"Metabolite":"NAD+ C13-label-11","retention time":"8.986","quantified m/z":"673.1379","parent":"662.1013","pubchem id":"5892","kegg id":"C00006","regno":"71883","comments":""},{"Metabolite":"NAD+ C13-label-12","retention time":"8.974517","quantified m/z":"674.1416","parent":"662.1013","pubchem id":"5892","kegg id":"C00006","regno":"71883","comments":""},{"Metabolite":"NAD+ C13-label-13","retention time":"8.972188","quantified m/z":"675.1453","parent":"662.1013","pubchem id":"5892","kegg id":"C00006","regno":"71883","comments":""},{"Metabolite":"NAD+ C13-label-14","retention time":"8.971248","quantified m/z":"676.1497","parent":"662.1013","pubchem id":"5892","kegg id":"C00006","regno":"71883","comments":""},{"Metabolite":"NAD+ C13-label-15","retention time":"8.934999","quantified m/z":"677.1542","parent":"662.1013","pubchem id":"5892","kegg id":"C00006","regno":"71883","comments":""},{"Metabolite":"NAD+ C13-label-16","retention time":"NA","quantified m/z":"NA","parent":"662.1013","pubchem id":"5892","kegg id":"C00006","regno":"71883","comments":"Peak was not detected"},{"Metabolite":"NAD+ C13-label-17","retention time":"NA","quantified m/z":"NA","parent":"662.1013","pubchem id":"5892","kegg id":"C00006","regno":"71883","comments":"Peak was not detected"},{"Metabolite":"NAD+ C13-label-18","retention time":"NA","quantified m/z":"NA","parent":"662.1013","pubchem id":"5892","kegg id":"C00006","regno":"71883","comments":"Peak was not detected"},{"Metabolite":"NAD+ C13-label-19","retention time":"NA","quantified m/z":"NA","parent":"662.1013","pubchem id":"5892","kegg id":"C00006","regno":"71883","comments":"Peak was not detected"},{"Metabolite":"NAD+ C13-label-20","retention time":"NA","quantified m/z":"NA","parent":"662.1013","pubchem id":"5892","kegg id":"C00006","regno":"71883","comments":"Peak was not detected"},{"Metabolite":"NAD+ C13-label-21","retention time":"NA","quantified m/z":"NA","parent":"662.1013","pubchem id":"5892","kegg id":"C00006","regno":"71883","comments":"Peak was not detected"},{"Metabolite":"Lactate C12 PARENT","retention time":"5.136915","quantified m/z":"89.02428","parent":"89.02427","pubchem id":"107689","kegg id":"C00186","regno":"37125","comments":""},{"Metabolite":"Lactate C13-label-1","retention time":"5.166725","quantified m/z":"90.02756","parent":"89.02427","pubchem id":"107689","kegg id":"C00186","regno":"37125","comments":""},{"Metabolite":"Lactate C13-label-2","retention time":"5.17406","quantified m/z":"91.03088","parent":"89.02427","pubchem id":"107689","kegg id":"C00186","regno":"37125","comments":""},{"Metabolite":"Lactate C13-label-3","retention time":"5.172879","quantified m/z":"92.03425","parent":"89.02427","pubchem id":"107689","kegg id":"C00186","regno":"37125","comments":""},{"Metabolite":"Pyruvate C12 PARENT","retention time":"3.737639","quantified m/z":"87.00865","parent":"87.00865","pubchem id":"1060","kegg 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m/z":"257.239","parent":"255.2324","pubchem id":"985","kegg id":"C00249","regno":"23","comments":""},{"Metabolite":"Palmitic acid C13-label-3","retention time":"1.44961","quantified m/z":"258.2422","parent":"255.2324","pubchem id":"985","kegg id":"C00249","regno":"23","comments":""},{"Metabolite":"Palmitic acid C13-label-4","retention time":"1.457569","quantified m/z":"259.2456","parent":"255.2324","pubchem id":"985","kegg id":"C00249","regno":"23","comments":""},{"Metabolite":"Palmitic acid C13-label-5","retention time":"1.450182","quantified m/z":"260.249","parent":"255.2324","pubchem id":"985","kegg id":"C00249","regno":"23","comments":""},{"Metabolite":"Palmitic acid C13-label-6","retention time":"1.445012","quantified m/z":"261.2523","parent":"255.2324","pubchem id":"985","kegg id":"C00249","regno":"23","comments":""},{"Metabolite":"Palmitic acid C13-label-7","retention time":"1.453508","quantified m/z":"262.2559","parent":"255.2324","pubchem id":"985","kegg 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}

}