#METABOLOMICS WORKBENCH dmukha_20240309_151745 DATATRACK_ID:4695 STUDY_ID:ST003148 ANALYSIS_ID:AN005165 PROJECT_ID:PR001941 VERSION 1 CREATED_ON March 26, 2024, 2:03 pm #PROJECT PR:PROJECT_TITLE The shutdown of NADH oxidation via Respiratory Complex I mimics fatty acid PR:PROJECT_TITLE biosynthesis inhibition PR:PROJECT_TYPE LC-MS Quantitative Analysis PR:PROJECT_SUMMARY Proliferating cancer cells actively utilize anabolic processes for biomass PR:PROJECT_SUMMARY production, including de novo biosynthesis of amino acids, nucleotides, and PR:PROJECT_SUMMARY fatty acids. The key enzyme of the fatty acid biosynthesis pathway, fatty acid PR:PROJECT_SUMMARY synthase (FASN), is widely recognized as a promising therapeutic target in PR:PROJECT_SUMMARY cancer and other health conditions. Here, we establish a metabolic signature of PR:PROJECT_SUMMARY FASN inhibition using a panel of pharmacological inhibitors (GSK2194069, PR:PROJECT_SUMMARY TVB-2640, TVB-3166, C75, cerulenin, and Fasnall). We find that the activity of PR:PROJECT_SUMMARY some commonly used FASN inhibitors is inconsistent with the metabolic signature PR:PROJECT_SUMMARY of FASN inhibition (accumulation of malonate, succinate, malonyl coenzyme A, PR:PROJECT_SUMMARY succinyl coenzyme A, and other metabolic perturbations). Moreover, we show that PR:PROJECT_SUMMARY one of these putative FASN inhibitors, Fasnall, is a respiratory Complex I PR:PROJECT_SUMMARY inhibitor that mimics FASN inhibition through NADH accumulation and consequent PR:PROJECT_SUMMARY depletion of the tricarboxylic acid cycle metabolites. We demonstrate that PR:PROJECT_SUMMARY Fasnall impairs tumor growth in several oxidative phosphorylation-dependent PR:PROJECT_SUMMARY cancer models, including combination therapy-resistant melanoma patient-derived PR:PROJECT_SUMMARY xenografts. Fasnall administration does not reproduce neurological side effects PR:PROJECT_SUMMARY in mice reported for other Complex I inhibitors. Our results have significant PR:PROJECT_SUMMARY implications for understanding the FASN role in human health and disease and PR:PROJECT_SUMMARY provide evidence of therapeutic potential for Complex I inhibitors with fast PR:PROJECT_SUMMARY systemic clearance. Our findings also highlight the continuing need for PR:PROJECT_SUMMARY validation of small molecule inhibitors to distinguish high-quality chemical PR:PROJECT_SUMMARY probes and to expand the understanding of their application. PR:INSTITUTE Wistar Institute PR:DEPARTMENT Molecular and Cellular Oncogenesis Program, Ellen and Ronald Caplan Cancer PR:DEPARTMENT Center PR:LABORATORY Schug's Lab PR:LAST_NAME Mukha PR:FIRST_NAME Dzmitry PR:ADDRESS 3601 Spruce St., Philadelphia, Pennsylvania 19104, USA PR:EMAIL dmukha@wistar.org PR:PHONE +12154956903 PR:FUNDING_SOURCE This work was supported by grants from the National Institutes of Health (NIH) PR:FUNDING_SOURCE National Cancer Institute (NCI) DP2 CA249950-01 (Z.T.S.), NIH NCI P01 CA114046 PR:FUNDING_SOURCE (Z.T.S.), Melanoma Research Foundation 717173 (Z.T.S.), and Susan G. Komen PR:FUNDING_SOURCE CCR19608782 (Z.T.S.). PR:PUBLICATIONS Submission Pending PR:CONTRIBUTORS Dzmitry Mukha, Jena Dessain, Seamus O’Connor, Katherine Pniewski, Fabrizio PR:CONTRIBUTORS Bertolazzi, Jeet Patel, Mary Mullins, Zachary T. Schug #STUDY ST:STUDY_TITLE BT-474 cells fed with [U-13C6] D-glucose or [U-13C5] L-glutamine and treated ST:STUDY_TITLE with Fasnall and GSK2194069 for 24 h ST:STUDY_TYPE Intracellular metabolomics, [U-13C6] glucose tracing ST:STUDY_SUMMARY BT-474 cells fed with [U-13C6] D-glucose or [U-13C5] L-glutamine and treated ST:STUDY_SUMMARY with Fasnall and GSK2194069 for 24 h ST:INSTITUTE Wistar Institute ST:DEPARTMENT Molecular and Cellular Oncogenesis Program, Ellen and Ronald Caplan Cancer ST:DEPARTMENT Center ST:LABORATORY Schug's Lab ST:LAST_NAME Mukha ST:FIRST_NAME Dzmitry ST:ADDRESS 3601 Spruce St, Philadelphia, PA 19104, USA ST:EMAIL dmukha@wistar.org ST:PHONE 2154956903 ST:NUM_GROUPS 6 ST:TOTAL_SUBJECTS 18 ST:PUBLICATIONS Submission Pending #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE 60 SU:GENDER Female SU:CELL_STRAIN_DETAILS BT-474, breast cancer cell line #FACTORS #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - 01_Blank Sample source:BT-474 intracellular metabolites | Isotopic Tracer:NA | Drug Treatment:NA 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_SAMPLE_FACTORS - 01_Blank_20220515015111 Sample source:BT-474 intracellular metabolites | Isotopic Tracer:NA | Drug Treatment:NA 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_SAMPLE_FACTORS - 02_BT474_Gluc_contr Sample source:BT-474 intracellular metabolites | Isotopic Tracer:[13C6] D-glucose | Drug Treatment:Vehicle 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_SAMPLE_FACTORS - 03_BT474_Gluc_fasnall Sample source:BT-474 intracellular metabolites | Isotopic Tracer:[13C6] D-glucose | Drug Treatment:1 uM Fasnall 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_SAMPLE_FACTORS - 04_BT474_Gluc_GSK Sample source:BT-474 intracellular metabolites | Isotopic Tracer:[13C6] D-glucose | Drug Treatment:1 uM GSK2194069 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_SAMPLE_FACTORS - 05_BT474_Gluc_contr Sample source:BT-474 intracellular metabolites | Isotopic Tracer:[13C6] D-glucose | Drug Treatment:Vehicle 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_SAMPLE_FACTORS - 06_BT474_Gluc_fasnall Sample source:BT-474 intracellular metabolites | Isotopic Tracer:[13C6] D-glucose | Drug Treatment:1 uM Fasnall 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_SAMPLE_FACTORS - 07_BT474_Gluc_GSK Sample source:BT-474 intracellular metabolites | Isotopic Tracer:[13C6] D-glucose | Drug Treatment:1 uM GSK2194069 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_SAMPLE_FACTORS - 08_BT474_Gluc_contr Sample source:BT-474 intracellular metabolites | Isotopic Tracer:[13C6] D-glucose | Drug Treatment:Vehicle 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_SAMPLE_FACTORS - 09_BT474_Gluc_fasnall Sample source:BT-474 intracellular metabolites | Isotopic Tracer:[13C6] D-glucose | Drug Treatment:1 uM Fasnall 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_SAMPLE_FACTORS - 10_BT474_Gluc_GSK Sample source:BT-474 intracellular metabolites | Isotopic Tracer:[13C6] D-glucose | Drug Treatment:1 uM GSK2194069 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_SAMPLE_FACTORS - 11_Blank Sample source:BT-474 intracellular metabolites | Isotopic Tracer:NA | Drug Treatment:NA 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_SAMPLE_FACTORS - 12_BT474_Gln_contr Sample source:BT-474 intracellular metabolites | Isotopic Tracer:[13C5] L-glutamine | Drug Treatment:Vehicle 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_SAMPLE_FACTORS - 13_BT474_Gln_fasnall Sample source:BT-474 intracellular metabolites | Isotopic Tracer:[13C5] L-glutamine | Drug Treatment:1 uM Fasnall 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_SAMPLE_FACTORS - 14_BT474_Gln_GSK Sample source:BT-474 intracellular metabolites | Isotopic Tracer:[13C5] L-glutamine | Drug Treatment:1 uM GSK2194069 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_SAMPLE_FACTORS - 15_BT474_Gln_contr Sample source:BT-474 intracellular metabolites | Isotopic Tracer:[13C5] L-glutamine | Drug Treatment:Vehicle 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_SAMPLE_FACTORS - 16_BT474_Gln_fasnall Sample source:BT-474 intracellular metabolites | Isotopic Tracer:[13C5] L-glutamine | Drug Treatment:1 uM Fasnall 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_SAMPLE_FACTORS - 17_BT474_Gln_GSK Sample source:BT-474 intracellular metabolites | Isotopic Tracer:[13C5] L-glutamine | Drug Treatment:1 uM GSK2194069 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_SAMPLE_FACTORS - 18_BT474_Gln_contr Sample source:BT-474 intracellular metabolites | Isotopic Tracer:[13C5] L-glutamine | Drug Treatment:Vehicle 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_SAMPLE_FACTORS - 19_BT474_Gln_fasnall Sample source:BT-474 intracellular metabolites | Isotopic Tracer:[13C5] L-glutamine | Drug Treatment:1 uM Fasnall 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_SAMPLE_FACTORS - 20_BT474_Gln_GSK Sample source:BT-474 intracellular metabolites | Isotopic Tracer:[13C5] L-glutamine | Drug Treatment:1 uM GSK2194069 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_SAMPLE_FACTORS - 21_Blank Sample source:BT-474 intracellular metabolites | Isotopic Tracer:NA | Drug Treatment:NA 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 CO:COLLECTION_SUMMARY One PBS washing, 80% methanol extraction. CO:COLLECTION_PROTOCOL_FILENAME DM_metabolomics_samples.txt CO:SAMPLE_TYPE Cultured cells CO:COLLECTION_METHOD 80% methanol extraction CO:VOLUMEORAMOUNT_COLLECTED 500 ul CO:STORAGE_CONDITIONS -80℃ CO:COLLECTION_VIALS 1.5 ml plastic centrifuge tubes CO:STORAGE_VIALS 1.5 ml plastic centrifuge tubes #TREATMENT TR:TREATMENT_SUMMARY Cells were grown in RPMI-1640 supplemented with [U-13C6] glucose and treated TR:TREATMENT_SUMMARY with various Fasnall concentrations. TR:TREATMENT_COMPOUND Fasnall TR:TREATMENT_DOSE 50 nM - 5 uM TR:TREATMENT_DOSEDURATION 4 h TR:TREATMENT_VEHICLE DMSO TR:CELL_GROWTH_CONTAINER 6-well plates TR:CELL_MEDIA RPMI-1640 TR:CELL_ENVIR_COND 37C, 5% CO2 TR:CELL_PCT_CONFLUENCE ~70% #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Metabolites were extracted with ice-cold 80% methanol. SP:SAMPLEPREP_PROTOCOL_FILENAME DM_metabolomics_samples.txt SP:EXTRACTION_METHOD 80% methanol SP:EXTRACT_CONCENTRATION_DILUTION None SP:EXTRACT_ENRICHMENT None SP:EXTRACT_CLEANUP None SP:EXTRACT_STORAGE -80℃ SP:SAMPLE_RESUSPENSION None SP:SAMPLE_DERIVATIZATION None SP:SAMPLE_SPIKING None SP:SUBCELLULAR_LOCATION Intracellular metabolites #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 RS CH:COLUMN_NAME Merck SeQuant ZIC-pHILIC (150 x 2.1mm,5um) CH:SOLVENT_A Water with 0.01% ammonium hydroxide and 20 mM ammonium bicarbonate CH:SOLVENT_B Acetonitrile CH:FLOW_GRADIENT A linear solvent gradient of a total duration 22.5 min was starting with 0.2 CH:FLOW_GRADIENT ml/min flow rate of 80% solvent B, 12.5 min – 30%, 15 min – 30%, 15.2 min CH:FLOW_GRADIENT – 80%, 20 min – 80%, 21 min – flow rate 0.3 ml/min, 22 min – flow rate CH:FLOW_GRADIENT 0.3 ml/min, 22.1 min – flow rate 0.2 ml/min. CH:FLOW_RATE 0.2 ml/min CH:COLUMN_TEMPERATURE 40 #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Wistar Institute Proteomics & Metabolomic Core AN:OPERATOR_NAME Nicole Gorman AN:DETECTOR_TYPE Orbitrap #MS MS:INSTRUMENT_NAME Thermo Q Exactive HF-X Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS The HESI ion source voltage was set to the following parameters: 3,600 V in both MS:MS_COMMENTS polarity modes, sheath gas 30, auxiliary gas 5, spare gas 0, probe heater 200 MS:MS_COMMENTS °C, capillary temperature 325 °C, S-Lens RF level 65. The mass spectrometer MS:MS_COMMENTS was set to acquire data in the polarity-switching mode averaging two microscans MS:MS_COMMENTS with 60,000 resolution, automatic gain control (AGC) target 5e6, scan range MS:MS_COMMENTS 72-1080 m/z, and maximum orbitrap injection time (IT) 200 ms. Data were MS:MS_COMMENTS converted into the mzXML format by ProteoWizard and analyzed in MAVEN. MS:ION_SOURCE_TEMPERATURE 200 MS:ION_SPRAY_VOLTAGE 3600 MS:IONIZATION Both MS:SOURCE_TEMPERATURE 200 MS:AUTOMATIC_GAIN_CONTROL 5e6 MS:DATAFORMAT RAW #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS AU MS_METABOLITE_DATA_START Samples 01_Blank 01_Blank_20220515015111 02_BT474_Gluc_contr 03_BT474_Gluc_fasnall 04_BT474_Gluc_GSK 05_BT474_Gluc_contr 06_BT474_Gluc_fasnall 07_BT474_Gluc_GSK 08_BT474_Gluc_contr 09_BT474_Gluc_fasnall 10_BT474_Gluc_GSK 11_Blank 12_BT474_Gln_contr 13_BT474_Gln_fasnall 14_BT474_Gln_GSK 15_BT474_Gln_contr 16_BT474_Gln_fasnall 17_BT474_Gln_GSK 18_BT474_Gln_contr 19_BT474_Gln_fasnall 20_BT474_Gln_GSK 21_Blank Factors Sample source:BT-474 intracellular metabolites | Isotopic Tracer:NA | Drug Treatment:NA Sample source:BT-474 intracellular metabolites | Isotopic Tracer:NA | Drug Treatment:NA Sample source:BT-474 intracellular metabolites | Isotopic Tracer:[13C6] D-glucose | Drug Treatment:Vehicle Sample source:BT-474 intracellular metabolites | Isotopic Tracer:[13C6] D-glucose | Drug Treatment:1 uM Fasnall Sample source:BT-474 intracellular metabolites | Isotopic Tracer:[13C6] D-glucose | Drug Treatment:1 uM GSK2194069 Sample source:BT-474 intracellular metabolites | Isotopic Tracer:[13C6] D-glucose | Drug Treatment:Vehicle Sample source:BT-474 intracellular metabolites | Isotopic Tracer:[13C6] D-glucose | Drug Treatment:1 uM Fasnall Sample source:BT-474 intracellular metabolites | Isotopic Tracer:[13C6] D-glucose | Drug Treatment:1 uM GSK2194069 Sample source:BT-474 intracellular metabolites | Isotopic Tracer:[13C6] D-glucose | Drug Treatment:Vehicle Sample source:BT-474 intracellular metabolites | Isotopic Tracer:[13C6] D-glucose | Drug Treatment:1 uM Fasnall Sample source:BT-474 intracellular metabolites | Isotopic Tracer:[13C6] D-glucose | Drug Treatment:1 uM GSK2194069 Sample source:BT-474 intracellular metabolites | Isotopic Tracer:NA | Drug Treatment:NA Sample source:BT-474 intracellular metabolites | Isotopic Tracer:[13C5] L-glutamine | Drug Treatment:Vehicle Sample source:BT-474 intracellular metabolites | Isotopic Tracer:[13C5] L-glutamine | Drug Treatment:1 uM Fasnall Sample source:BT-474 intracellular metabolites | Isotopic Tracer:[13C5] L-glutamine | Drug Treatment:1 uM GSK2194069 Sample source:BT-474 intracellular metabolites | Isotopic Tracer:[13C5] L-glutamine | Drug Treatment:Vehicle Sample source:BT-474 intracellular metabolites | Isotopic Tracer:[13C5] L-glutamine | Drug Treatment:1 uM Fasnall Sample source:BT-474 intracellular metabolites | Isotopic Tracer:[13C5] L-glutamine | Drug Treatment:1 uM GSK2194069 Sample source:BT-474 intracellular metabolites | Isotopic Tracer:[13C5] L-glutamine | Drug Treatment:Vehicle Sample source:BT-474 intracellular metabolites | Isotopic Tracer:[13C5] L-glutamine | Drug Treatment:1 uM Fasnall Sample source:BT-474 intracellular metabolites | Isotopic Tracer:[13C5] L-glutamine | Drug Treatment:1 uM GSK2194069 Sample source:BT-474 intracellular metabolites | Isotopic Tracer:NA | Drug Treatment:NA Malonyl-CoA C12 PARENT 0 0 6501.734 0 621793.4 9712.603 0 584169.7 10176.06 0 593211.4 0 102471.9 31026.02 3060857 85805.13 50949.54 2694979 62157.01 19749.92 3049858 0 Malonyl-CoA C13-label-1 0 0 0 0 261953.4 0 0 236072.1 0 0 268797.8 0 26224.55 0 1014086 12503.32 0 778126.5 0 0 908886.1 0 Malonyl-CoA C13-label-2 0 0 0 22523.98 1033094 10256.14 10094.08 944914.1 15166 9989.954 916506.2 0 8470.67 0 474713.5 0 0 370059.2 0 0 442113.3 0 Malonyl-CoA C13-label-3 0 0 6529.942 0 336841 10817.05 0 315430.2 0 0 349816 0 0 0 73299.59 0 0 0 0 0 48866.59 0 Malonyl-CoA C13-label-4 0 0 0 0 270572.5 0 0 259214 0 0 235162.6 0 0 0 0 0 0 0 0 0 17177.42 0 Malonyl-CoA C13-label-5 0 0 0 0 867961.2 22900 0 814100.5 0 0 796645.3 0 0 0 0 0 0 0 0 0 0 0 Malonyl-CoA C13-label-6 0 0 0 0 474204.2 0 0 446322.4 0 0 470393.3 0 0 0 0 0 0 0 0 0 0 0 Malonyl-CoA C13-label-7 0 0 20826.4 0 1272065 13897.56 5569.785 1116585 16597.11 0 1166097 0 0 0 0 0 0 0 0 0 0 0 Malonyl-CoA C13-label-8 0 0 0 0 411932.2 0 0 371883.2 5882.68 0 337309.7 0 0 0 0 0 0 0 0 0 0 0 Malonyl-CoA C13-label-9 0 0 0 0 104522.4 0 0 116008.7 0 0 164992.5 0 0 0 0 0 0 0 0 0 0 0 Malonyl-CoA C13-label-10 0 0 0 0 0 0 0 13259.24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Malonyl-CoA C13-label-11 0 0 0 0 0 0 0 0 0 0 9524.38 0 0 0 0 0 0 0 0 0 0 0 Malonyl-CoA C13-label-12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Malonyl-CoA C13-label-13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Malonyl-CoA C13-label-14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Malonyl-CoA C13-label-15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Malonyl-CoA C13-label-16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Malonyl-CoA C13-label-17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Malonyl-CoA C13-label-18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Malonyl-CoA C13-label-19 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Malonyl-CoA C13-label-20 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Malonyl-CoA C13-label-21 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Malonyl-CoA C13-label-22 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Malonyl-CoA C13-label-23 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Malonyl-CoA C13-label-24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Malonic acid C12 PARENT 16807.81 24230.13 7565.965 15126.81 955948.1 7963.932 12979.12 878069.8 21656.75 18293.98 1041863 17186.56 30997.76 13057.35 2275658 17818.79 8881.414 1768120 27458.72 5886.02 1891344 23075.23 Malonic acid C13-label-1 0 0 0 0 288394.3 0 0 250942.8 0 0 297047.8 0 0 0 92112.12 0 0 62726.08 0 0 58751.39 0 Malonic acid C13-label-2 0 0 0 0 4591507 0 0 4179996 0 0 4572932 0 0 0 52491.8 0 0 51052.12 0 0 54706.56 0 Malonic acid C13-label-3 0 0 0 0 82655.26 0 0 44814.94 0 0 56866.11 0 0 0 0 0 0 0 0 0 0 0 Succinate C12 PARENT 164933.2 206354.8 2231774 705345.3 1.05E+07 2356737 699957.8 1.03E+07 2692200 637117.2 1.05E+07 219297.1 4565218 807365.7 1.22E+07 4124473 708736.1 1.17E+07 4297428 788293.2 1.17E+07 252230.4 Succinate C13-label-1 0 6714.812 751051.5 86631.62 2608838 844951.2 58620.39 2328339 959399.8 72489.45 2548125 14069.85 1395909 175873.6 3539726 1196271 125663.3 3312443 1189912 134795.6 3459866 12078.63 Succinate C13-label-2 0 0 2026065 219828.9 9243925 2209798 178525.3 9211449 2472464 142251.6 9270178 0 1174256 274400.8 3351597 1040541 201903.1 3118786 1062993 243720.9 3074242 3297.291 Succinate C13-label-3 0 0 1840456 161280.5 8371400 1936046 108004.7 8227514 2178074 91895.85 8470950 0 161348.4 37963.9 381649.8 120455.1 37551.01 322112 131240.1 45101.34 369700 2819.782 Succinate C13-label-4 0 0 517769.2 0 7430954 1687570 0 1.07E+07 2017200 0 0 0 1339286 0 5507404 393477.2 0 5170740 442524.1 0 5150756 0 Acetyl-CoA C12 PARENT 0 0 233758.5 303333.2 277184.2 306989.3 369050.8 301398.1 250143.2 300503.6 284370 0 1303957 712747.8 1353991 512464.2 581981.3 320078 704652.5 645257.9 823632.5 0 Acetyl-CoA C13-label-1 0 0 93778.07 103232.6 116266.3 117390.9 115119.3 122736.6 105495 103065.9 117676.9 0 397683.3 201861.1 410168.4 153078.3 172578.3 104519.4 211859.9 185802.8 242708.6 0 Acetyl-CoA C13-label-2 0 0 469220.8 571792.8 422788.2 576959.8 592865.2 419784 505027.9 537447.9 427246.7 0 210434.6 157877.3 185221.1 89804.25 142117.2 37529.35 113455.3 163641.3 79048.2 0 Acetyl-CoA C13-label-3 0 0 142729.2 162449 145938.7 186328 162292 143019.5 161087.9 140021.4 151188.2 0 31931.82 44636.23 24725.04 5012.882 19280.36 0 5640.555 29324.45 0 0 Acetyl-CoA C13-label-4 0 0 96293.96 77310.09 119061.3 135509.5 78802.45 104692.9 105343.9 24309.09 91436.34 0 3942.914 3545.584 3733.698 0 0 0 0 0 0 0 Acetyl-CoA C13-label-5 0 0 244860.9 137778.6 349705.8 332933.7 154027 350406.1 276031.8 129183.3 335685.5 0 0 0 0 0 0 0 0 0 0 0 Acetyl-CoA C13-label-6 0 0 175243.8 84184.34 193317 215181.5 85365.62 206045.7 190049.4 66448.16 209592.5 0 0 0 0 0 0 0 0 0 0 0 Acetyl-CoA C13-label-7 0 0 482119.2 227777.7 504527.6 603646.1 247147.5 482640.7 502349.2 209838.1 498290.6 0 0 0 0 0 0 0 0 0 0 0 Acetyl-CoA C13-label-8 0 0 189517.1 110104.1 156403.7 232013 99156.52 152397.2 204236.4 98129.31 151996.2 0 0 0 0 0 0 0 0 0 0 0 Acetyl-CoA C13-label-9 0 0 89204.03 32112.33 44358.39 100993.8 45991.38 19960.82 86022.12 15531.78 21163.91 0 0 0 0 0 0 0 0 0 0 0 Acetyl-CoA C13-label-10 0 0 4784.224 21709.83 3958.467 19645.52 3608.003 8481.934 5384.645 8170.417 0 0 0 0 0 0 0 0 0 0 0 0 Acetyl-CoA C13-label-11 0 0 0 0 0 2809.527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Acetyl-CoA C13-label-12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Acetyl-CoA C13-label-13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3112.854 0 0 Acetyl-CoA C13-label-14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Acetyl-CoA C13-label-15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Acetyl-CoA C13-label-16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Acetyl-CoA C13-label-17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Acetyl-CoA C13-label-18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Acetyl-CoA C13-label-19 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Acetyl-CoA C13-label-20 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Acetyl-CoA C13-label-21 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Acetyl-CoA C13-label-22 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Acetyl-CoA C13-label-23 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Citrate C12 PARENT 3556265 2393452 1.23E+07 7145028 1.80E+07 1.40E+07 7678482 1.88E+07 1.53E+07 7785350 1.92E+07 2969156 7.14E+07 2.88E+07 1.33E+08 7.67E+07 2.39E+07 1.14E+08 8.21E+07 2.47E+07 1.24E+08 3891083 Citrate C13-label-1 71040.6 91843 5132684 1330078 8426023 6087662 1260778 9340381 6618912 1285065 9111024 90050.2 2.23E+07 9197558 3.51E+07 2.48E+07 6969858 3.02E+07 2.52E+07 7343542 3.30E+07 81711.62 Citrate C13-label-2 0 0 2.39E+07 7277670 3.64E+07 2.70E+07 6602248 3.92E+07 2.99E+07 7227328 4.00E+07 0 1.53E+07 1.04E+07 2.11E+07 1.73E+07 7970034 1.77E+07 1.72E+07 8687757 2.02E+07 0 Citrate C13-label-3 0 0 1.64E+07 4049107 2.60E+07 1.85E+07 3490199 2.83E+07 2.02E+07 3964028 2.84E+07 0 9104241 9718731 1.11E+07 9772981 7767674 9999080 1.00E+07 8258968 1.09E+07 0 Citrate C13-label-4 0 0 2.04E+07 5048298 3.37E+07 2.25E+07 4243524 3.66E+07 2.55E+07 4725204 3.71E+07 0 1.11E+07 6915172 1.69E+07 1.25E+07 5392313 1.42E+07 1.31E+07 5688234 1.59E+07 0 Citrate C13-label-5 0 0 1.76E+07 4997644 3.05E+07 1.91E+07 4368854 3.28E+07 2.16E+07 5019616 3.36E+07 0 5229564 7025852 8582623 5714092 5784646 8073354 5539240 6395650 8747741 0 Citrate C13-label-6 0 0 7706402 1923886 1.40E+07 8361586 1535295 1.49E+07 9388596 1807607 1.59E+07 0 303806.9 383238.2 235946.7 271503.7 276828.5 218790.1 359986.6 299848.2 243917.4 0 Butanoyl-CoA C12 PARENT 0 0 42036.84 45222.38 0 45274.04 51013.99 0 33447.11 49062.34 9377.624 0 307160.5 194991.5 8901.573 265678.2 224556.8 4278.151 256291 187740.7 0 0 Butanoyl-CoA C13-label-1 0 0 5487.545 15937.13 0 17897.53 5502.778 0 11934.94 15172.3 0 0 102998.6 51683.06 0 82276.16 65837.8 0 98556.59 65598.73 0 0 Butanoyl-CoA C13-label-2 0 0 43438.1 67701.73 0 58426.71 66069.56 0 45695.75 75154.28 0 0 65281.62 67556.54 0 61831.53 103757.2 0 68644.96 90402.77 0 0 Butanoyl-CoA C13-label-3 0 0 20067.03 8965.711 0 17601.13 17736.38 0 20694.13 16209.95 0 0 12184.34 16083.43 0 8598.745 7301.766 0 11532.72 8368.337 0 0 Butanoyl-CoA C13-label-4 0 0 59466.25 74117.79 0 58420.22 71422.44 0 54314.94 77559.7 0 0 0 5977.823 0 0 12475.66 0 0 11242.84 0 0 Butanoyl-CoA C13-label-5 0 0 52587.42 44461.17 0 48985.34 39873.2 0 48755.88 29655.73 0 0 0 0 0 0 3196.246 0 0 0 0 0 Butanoyl-CoA C13-label-6 0 0 22871.45 9521.626 0 22367.45 7230.824 0 29438.77 9982.741 0 0 0 0 0 0 0 0 0 0 0 0 Butanoyl-CoA C13-label-7 0 0 57495.95 37462.28 0 57720.64 28264.38 0 53247.7 16452.04 0 0 0 0 0 0 0 0 0 0 0 0 Butanoyl-CoA C13-label-8 0 0 33186.89 19818.08 0 35445.87 7974.785 0 35979.69 11757.04 0 0 0 0 0 0 0 0 0 0 0 0 Butanoyl-CoA C13-label-9 0 0 55161.09 21438.95 0 58407.36 26425.83 0 59352.08 22630.15 0 0 0 0 0 0 0 0 0 0 0 0 Butanoyl-CoA C13-label-10 0 0 24148.07 4287.365 0 21135.05 7199.189 0 11335.55 3144.297 0 0 0 0 0 0 0 0 0 0 0 0 Butanoyl-CoA C13-label-11 0 0 3057.355 0 0 3840.506 3209.823 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Butanoyl-CoA C13-label-12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2288.236 0 0 0 Butanoyl-CoA C13-label-13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3029.235 0 0 0 Butanoyl-CoA C13-label-14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Butanoyl-CoA C13-label-15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Butanoyl-CoA C13-label-16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Butanoyl-CoA C13-label-17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Butanoyl-CoA C13-label-18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Butanoyl-CoA C13-label-19 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Butanoyl-CoA C13-label-20 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Butanoyl-CoA C13-label-21 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Butanoyl-CoA C13-label-22 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Butanoyl-CoA C13-label-23 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Butanoyl-CoA C13-label-24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Butanoyl-CoA C13-label-25 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 D-Sedoheptulose 7-phosphate C12 PARENT 0 0 51907.4 86492.86 60335.25 61084.88 97258.79 47540.53 52185.26 92639.01 66709.41 0 182511.4 2036374 223545.3 167939.8 2050170 165082.5 196699.3 2010349 185311.9 0 D-Sedoheptulose 7-phosphate C13-label-1 0 0 0 0 0 0 0 0 0 0 0 0 8495.258 137250.8 8018.035 0 155308.6 0 0 132111.5 9390.445 0 D-Sedoheptulose 7-phosphate C13-label-2 0 0 0 0 0 0 0 0 0 0 0 0 11338.78 0 0 0 0 0 0 0 0 0 D-Sedoheptulose 7-phosphate C13-label-3 0 0 0 67266.36 5529.369 5626.336 70484.42 6714.119 0 53221.87 0 0 0 0 0 0 0 0 0 0 0 0 D-Sedoheptulose 7-phosphate C13-label-4 0 0 6887.148 115742.7 8599.965 6307.902 150188.5 11087.53 13804.78 114353.1 6995.008 0 0 0 0 0 0 0 0 0 0 0 D-Sedoheptulose 7-phosphate C13-label-5 0 0 0 17646.62 0 0 16855.31 0 0 18682.7 0 0 0 0 0 0 0 0 0 0 0 0 D-Sedoheptulose 7-phosphate C13-label-6 0 0 15130.72 197276.9 30810.95 26659.19 215884.3 23059.7 10255.29 197814.9 40426.3 0 0 0 0 0 0 0 0 0 0 0 D-Sedoheptulose 7-phosphate C13-label-7 0 0 152170.6 1913329 280611.6 169783 2159465 255363.8 182367.4 2025263 293343.6 0 0 0 0 0 0 0 0 0 0 0 Dihydroxyacetone phosphate C12 PARENT 0 0 126948.5 715053.8 132871.7 73188.32 760918.8 367274.6 176704.3 701384.6 211527.3 0 700613.3 1.43E+07 2079061 666470 1.29E+07 3030904 427258.1 1.26E+07 2185169 0 Dihydroxyacetone phosphate C13-label-1 0 0 14620.43 42204.27 7056.449 0 57797.61 33880.14 21015.36 50902.56 9105.243 0 17589.64 442828.3 64933.76 7880.843 393112.3 94629.04 6746.676 400209.7 78094.94 0 Dihydroxyacetone phosphate C13-label-2 0 0 100026.7 518796 114679.7 62014.44 544450.6 238550.1 111301.2 479035 137827.3 0 0 0 16321.63 17669.19 0 15493.27 18090.22 0 17235.46 0 Dihydroxyacetone phosphate C13-label-3 0 0 1392327 1.36E+07 2117044 907119.8 1.35E+07 5206590 1983948 1.35E+07 3325224 0 0 0 0 0 0 0 0 0 0 0 Glycerol 3-phosphate C12 PARENT 8618.241 3424.182 1532333 5125822 2458519 1676388 5594944 2431170 1715256 5269744 2542705 3827.248 9999763 7.19E+07 1.74E+07 1.06E+07 7.99E+07 1.68E+07 9985056 7.80E+07 1.81E+07 3863.258 Glycerol 3-phosphate C13-label-1 0 0 120432.5 464003.5 201231.2 162162.7 461754 210943.5 174412 506326.3 242503.5 0 407604 2509876 626744.5 399609 2791750 607633.5 389658.1 2707956 685701.5 0 Glycerol 3-phosphate C13-label-2 0 0 406219.5 3214883 691100.1 414147 3165253 683512.9 508236.3 3208741 745731 0 0 9062.009 0 0 0 0 0 0 0 0 Glycerol 3-phosphate C13-label-3 0 0 9421024 8.37E+07 1.79E+07 9923469 8.38E+07 1.69E+07 1.06E+07 8.63E+07 1.86E+07 0 0 0 0 0 0 0 0 0 0 0 NADH C12 PARENT 0 0 7411942 2.21E+07 9056116 5569312 2.10E+07 1.27E+07 8498729 2.19E+07 1.14E+07 0 3.44E+07 9.18E+07 6.56E+07 3.84E+07 9.21E+07 7.28E+07 3.47E+07 9.11E+07 7.65E+07 0 NADH C13-label-1 0 0 2115994 5554514 2581492 1512333 5267198 3481619 2290696 5603800 3175117 0 8806999 2.25E+07 1.72E+07 9648482 2.42E+07 1.96E+07 8809185 2.34E+07 1.99E+07 0 NADH C13-label-2 0 0 1159853 2560551 1580808 963112.7 2395297 2188249 1285910 2431650 1968979 0 1866674 5103494 3948545 2209382 5376696 4192337 2005978 5174288 4508134 0 NADH C13-label-3 0 0 906300.1 1771006 1185734 761744.8 1822090 1661401 1032186 1718653 1469137 0 402652.7 294617.1 730743.9 466770.6 188817.8 874715 392847.1 202495.4 569719.7 0 NADH C13-label-4 0 0 1539375 2778954 2043267 1150875 2517446 2820834 1828065 2569344 2577245 0 13544.04 0 35313.79 17079.69 0 30673.63 0 0 47173.39 0 NADH C13-label-5 0 0 1.31E+07 3.27E+07 1.59E+07 9544531 3.06E+07 2.22E+07 1.48E+07 3.28E+07 2.00E+07 0 10432.15 50566.66 44678.3 20360.6 57358.27 28873.3 31489.43 60182.68 13816.18 0 NADH C13-label-6 0 0 3021103 6731366 3795895 2236704 6379130 5284279 3354463 6726788 4667740 0 0 0 0 0 0 0 0 0 0 0 NADH C13-label-7 0 0 1643308 2431076 2312320 1304238 2275664 3164285 1925900 2307278 2846222 0 0 0 0 0 0 0 0 0 0 0 NADH C13-label-8 0 0 1202910 1309480 1728443 932167.5 1404322 2262323 1448792 1248975 2053852 0 0 0 0 0 0 0 0 0 0 0 NADH C13-label-9 0 0 1826873 1584390 2576160 1387116 1571963 3642998 2108394 1648533 3146459 0 0 0 0 0 0 0 0 0 0 0 NADH C13-label-10 0 0 7812398 9781757 1.09E+07 5578540 9434641 1.51E+07 8903093 9691713 1.35E+07 0 0 0 0 0 0 0 0 0 0 0 NADH C13-label-11 0 0 2485693 3248732 2652040 1791582 3072369 3833178 2770705 3224541 3315795 0 0 0 0 0 0 0 0 0 0 0 NADH C13-label-12 0 0 973778.8 1448626 842467.9 644212.6 1270056 1154332 982302.9 1347039 998311.9 0 0 0 0 0 0 0 0 0 0 0 NADH C13-label-13 0 0 217357.9 475058.9 164167.8 171783.8 385235.3 211888.1 265914.6 480855 126135.6 0 0 0 0 0 0 0 0 0 0 0 NADH C13-label-14 0 0 23749.31 106425.2 0 20792.69 29727.5 25378.91 36687.82 65837.27 0 0 0 0 0 0 0 0 0 0 0 0 NADH C13-label-15 0 0 0 9235.132 0 0 9232.667 0 0 11006.78 0 0 0 0 0 0 0 0 0 0 0 0 NADH C13-label-16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NADH C13-label-17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NADH C13-label-18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NADH C13-label-19 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NADH C13-label-20 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NADH C13-label-21 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NAD+ C12 PARENT 0 0 3320894 2451332 3332061 4387510 2333777 2218582 3459597 2337805 3280101 0 2.18E+07 9074153 1.68E+07 2.13E+07 9283405 1.02E+07 2.14E+07 8827401 1.22E+07 0 NAD+ C13-label-1 0 0 830472.9 589037.9 923050.8 1208919 558422.4 626941.8 990410.5 580770 936930.1 0 5315060 2246678 4193233 5313360 2238289 2448234 5253482 2145144 2926297 0 NAD+ C13-label-2 0 0 590013.6 283810.1 649941.3 735266.2 325044.6 332713.5 608405.8 198294 624416.7 0 999486.3 95748.95 743511.3 1252989 0 497989.8 939326 226100.8 477795 0 NAD+ C13-label-3 0 0 415009 271467.3 454708.1 617355.1 179467.9 322722.4 465852.4 190389.7 424702.1 0 194305.4 43577.73 212294.8 215960.4 20249.66 38505.75 226382.1 71056.36 131516.6 0 NAD+ C13-label-4 0 0 699028.6 279584.8 819051.8 963744.8 301511.3 531494.5 793049.5 308757.5 764289 0 33839.18 0 22952.27 15276.7 0 11715.66 35356.55 0 16222.02 0 NAD+ C13-label-5 0 0 5824742 3724234 5986558 7627500 3298413 3967311 6331734 3441182 5919620 0 0 0 0 0 0 0 0 0 0 0 NAD+ C13-label-6 0 0 1357858 782665.1 1522279 1785144 687032 968806.2 1443214 719301 1334337 0 0 0 0 0 0 0 0 0 0 0 NAD+ C13-label-7 0 0 842255.9 174312.2 920118.2 1113034 207533.3 438244.1 635256.6 228306.7 952607.9 0 0 0 0 0 0 0 0 0 0 0 NAD+ C13-label-8 0 0 594172.2 159367.3 683000.3 815837 141552.9 469001.4 692440.6 175040.2 660277.2 0 0 0 0 0 0 0 0 0 0 0 NAD+ C13-label-9 0 0 839177.5 160482.9 1004773 1100222 202534.5 711859.8 951996.8 204597.4 965701.6 0 0 0 0 0 0 0 0 0 0 0 NAD+ C13-label-10 0 0 3564959 1075720 4148528 4599052 1002185 2872790 3855608 1066737 3802384 0 0 0 0 0 0 0 0 0 0 0 NAD+ C13-label-11 0 0 1116311 370255.5 965828 1405724 338863.1 701418.5 1223915 315525.4 985419.3 0 0 0 0 0 0 0 0 0 0 0 NAD+ C13-label-12 0 0 319658.9 133992.1 402179.3 548851.2 113149.3 212453 480730.1 133375.6 247567 0 0 0 0 0 0 0 0 0 0 0 NAD+ C13-label-13 0 0 69847.16 47058.99 55855.08 143335 38594.73 36203.82 96222.25 44264.38 49277.42 0 0 0 0 0 0 0 0 0 0 0 NAD+ C13-label-14 0 0 17219.06 6280.303 0 18604.33 7855.246 0 24975.37 0 6506.398 0 0 0 0 0 0 0 0 0 0 0 NAD+ C13-label-15 0 0 0 0 0 0 0 0 0 5197.198 0 0 0 0 0 0 0 0 0 0 0 0 NAD+ C13-label-16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NAD+ C13-label-17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NAD+ C13-label-18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NAD+ C13-label-19 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NAD+ C13-label-20 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 NAD+ C13-label-21 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Lactate C12 PARENT 1567903 0 2.18E+07 8.04E+07 2.62E+07 2.49E+07 8.70E+07 2.54E+07 2.52E+07 7.79E+07 2.31E+07 1954816 1.46E+08 1.30E+09 1.91E+08 1.73E+08 1.28E+09 1.73E+08 1.66E+08 1.29E+09 1.97E+08 1894170 Lactate C13-label-1 0 49995.81 2876147 6483478 3289531 3312496 6899704 3242489 3400928 6132348 3116991 0 7259462 3.28E+07 8687115 8545547 3.40E+07 8023398 7914584 3.28E+07 9045236 62170.92 Lactate C13-label-2 0 0 1.02E+07 4.86E+07 1.17E+07 1.08E+07 4.78E+07 1.12E+07 1.09E+07 4.68E+07 1.17E+07 0 241644.3 0 146788.6 0 0 341541.5 0 0 286377.4 0 Lactate C13-label-3 0 0 1.88E+08 1.32E+09 2.32E+08 1.99E+08 1.32E+09 2.20E+08 2.03E+08 1.29E+09 2.35E+08 0 2037184 7867030 1816155 2582042 7317362 1811352 2332349 7530480 1904245 0 Pyruvate C12 PARENT 227818.9 243957.1 2724902 2186340 1850648 2387498 2329738 2011102 2853669 2215128 1750921 0 2.27E+07 4.81E+07 2.85E+07 2.87E+07 4.71E+07 3.15E+07 2.69E+07 4.78E+07 3.04E+07 253034.5 Pyruvate C13-label-1 0 0 336322.2 161867.4 196672.5 291934.2 161205.8 229468.8 347186.2 144383.2 200395.9 7158.699 902288.8 1730401 1090559 1131424 1678212 1203916 1069949 1747923 1112301 0 Pyruvate C13-label-2 0 0 1196752 1241514 733796.7 943264.2 1205647 921200.2 1249850 1283723 787332.8 0 66189.49 124721.2 14968.89 86727.25 113800 22165.47 82141.47 121153.3 24751.9 0 Pyruvate C13-label-3 0 0 2.45E+07 3.51E+07 1.70E+07 1.82E+07 3.48E+07 2.16E+07 2.49E+07 3.62E+07 1.89E+07 23192.29 142266.5 171485.5 82585.61 160604.5 162847.4 80139.51 148023.5 159529.1 77083.72 0 L-Aspartic acid C12 PARENT 23017.96 45385.56 1.17E+08 1.09E+08 1.29E+08 1.27E+08 1.16E+08 1.38E+08 1.31E+08 1.30E+08 1.43E+08 78792.99 1.66E+08 1.10E+08 1.97E+08 1.67E+08 1.11E+08 1.91E+08 1.77E+08 1.16E+08 1.96E+08 100297.7 L-Aspartic acid C13-label-1 0 0 1.47E+07 6177006 1.59E+07 1.69E+07 6591556 1.69E+07 1.77E+07 7341026 1.69E+07 0 2.86E+07 7150778 2.68E+07 2.74E+07 7148188 2.52E+07 2.83E+07 7117662 2.53E+07 2727.055 L-Aspartic acid C13-label-2 0 0 2.35E+07 3637996 2.45E+07 2.71E+07 3636318 2.54E+07 2.82E+07 3993683 1.34E+07 0 1.81E+07 4756380 1.45E+07 1.76E+07 4395766 1.34E+07 1.81E+07 4317344 1.34E+07 0 L-Aspartic acid C13-label-3 0 0 2.65E+07 4822170 2.82E+07 3.06E+07 5246920 2.93E+07 3.04E+07 5811578 2.96E+07 0 8296994 9422320 3574294 8203178 9487404 3430735 8387758 9858178 3439653 0 L-Aspartic acid C13-label-4 0 0 1.46E+07 1728650 1.79E+07 1.65E+07 1572686 1.92E+07 1.75E+07 1853511 1.01E+07 0 2.00E+07 5322698 1.75E+07 1.92E+07 4978844 1.62E+07 2.06E+07 4740246 1.63E+07 0 alpha-Ketoglutaric acid C12 PARENT 8233.819 0 207744.4 28941.01 2021960 2528392 59205.26 1149275 1101654 40055.12 2181864 15819.8 287641.8 76312.85 624065.4 175018.4 72101.62 151057.6 231901.5 69795.51 254837.8 13783.29 alpha-Ketoglutaric acid C13-label-1 0 0 65264.64 0 521759 689911.3 0 279360.6 312333 0 544348.8 0 73402.85 6925.336 149559.1 52077.5 13588.53 33930.09 59787.61 5012.2 55991.05 0 alpha-Ketoglutaric acid C13-label-2 0 0 211684.2 15648.46 1860451 2426705 14141.54 1093199 1046518 14252.82 1938930 0 47933.71 13698.35 53181.35 15245.66 12843.87 13894.08 26145.95 11907.72 28237.85 0 alpha-Ketoglutaric acid C13-label-3 0 0 118481.9 7988.055 1463166 1854977 0 842913.5 783044.8 4946.515 1566218 0 51053.6 4871.82 100683.8 43753.53 11323.76 12664.24 61305.79 12318.57 25339.89 0 alpha-Ketoglutaric acid C13-label-4 0 0 179146.9 16134.79 1580373 1831240 10147.96 993055.4 819898.3 11807.49 1686362 0 6246.701 0 0 0 0 0 0 0 4066.347 0 alpha-Ketoglutaric acid C13-label-5 3866.409 0 141994.6 15387.44 1367393 1422816 4688.689 838369.7 633915.9 14264.25 1523317 5315.405 108731.5 53707.3 244300.5 76761.57 81231.41 52480.21 79526.52 83671.52 88890.93 0 Myristic acid C12 PARENT 1039681 873038.8 2208940 1964489 2146652 1535137 2182416 2208562 1791225 2527872 1653949 853241.5 3873810 2976209 2552715 5087980 2747010 2691671 4130376 3299272 3685222 949949.5 Myristic acid C13-label-1 143785.3 134147.1 315172.6 287357.4 302719.2 236094.3 301457.5 297429.2 284412.9 358060 247827 120804.5 729813.2 407825.7 389694 1016656 404393.4 353461.8 761508.8 481762.5 531913.8 137432.9 Myristic acid C13-label-2 4586.224 3757.382 86006.34 116340.4 40092.4 62680.4 155887.7 15361.4 72718.91 149971.5 24353.74 0 826132.9 850649.5 11259 1156992 769607.2 36988.31 973856.2 900746.5 54572.31 0 Myristic acid C13-label-3 0 0 29970.13 31692.13 0 15932.84 25973.34 0 31549.58 34800.17 0 0 202509.9 133789.7 0 258373.1 122702.4 0 201141 134183.4 0 0 Myristic acid C13-label-4 0 0 155878.1 176516.6 0 159816.9 310228.2 0 211527.4 280601.6 0 0 238506.6 748556.3 0 317022.6 661144.2 0 237403.9 794310.4 0 0 Myristic acid C13-label-5 0 0 78147.93 48061.83 0 60493.86 61018.44 0 84307.84 61603.83 0 0 35705.04 92806.66 0 60759.83 87006.97 0 56451.49 107831.3 0 0 Myristic acid C13-label-6 0 0 346704.4 404266.7 0 283768.9 501664.6 0 384628.8 444180.6 0 0 43028.23 455609.8 0 64360.11 419930 0 46851.14 515155.3 0 0 Myristic acid C13-label-7 0 0 145285.1 104022.3 0 117813.5 103282.3 0 156025.2 100384.7 0 0 6720.98 60706.88 0 9190.638 51633.73 0 0 76515.85 0 0 Myristic acid C13-label-8 0 0 623474.6 535684.3 0 483437.7 706830.7 0 645265.2 596582.2 0 0 0 203696.1 0 0 219331.9 0 7042.078 251736.1 0 0 Myristic acid C13-label-9 0 0 190470.3 107164.6 0 142573.5 115043.8 0 208440.7 119506.7 0 0 0 25489.38 0 0 7349.025 0 0 12168.41 0 0 Myristic acid C13-label-10 0 0 661455.7 579161.6 0 501301 660847.9 0 735920 604822.9 0 0 0 84460.3 0 0 65837.07 0 0 85310.19 0 0 Myristic acid C13-label-11 0 0 143414.2 78477.41 0 112911.8 76569.24 0 168872.9 75800.22 0 0 0 0 0 0 0 0 0 0 0 0 Myristic acid C13-label-12 0 0 448575 381015.2 0 349025.8 406597.5 0 451600.8 412371.5 0 0 0 0 0 0 9433.136 0 0 10464.4 0 0 Myristic acid C13-label-13 0 0 49984.77 17641.53 0 45704.22 21880.51 0 53084 33756.35 0 0 0 0 0 0 0 0 0 0 0 0 Myristic acid C13-label-14 0 0 130989.3 115883.2 0 112261.8 115541.8 0 147157.2 117770.8 0 0 0 0 0 0 0 0 0 0 0 0 Palmitic acid C12 PARENT 5390348 4486630 2.19E+07 1.79E+07 2.28E+07 1.13E+07 2.24E+07 2.20E+07 1.46E+07 2.63E+07 1.60E+07 4056596 3.33E+07 2.45E+07 2.84E+07 3.98E+07 2.07E+07 3.26E+07 3.02E+07 3.23E+07 4.61E+07 4188955 Palmitic acid C13-label-1 899898.3 730665.9 3861435 3100897 3944573 1983797 3837299 3952370 2519814 4560010 2778686 656119 6402206 4268146 4976598 7921922 3719806 5928554 6020882 5633806 8180128 692353.5 Palmitic acid C13-label-2 72575.16 63478.9 526934.2 470737.5 399643.3 295388.4 628982.4 458864.9 418195.9 677948.4 337457.9 56449.18 3272608 2374754 449639 5264772 1922522 557197.8 4079444 2618503 742389 53620.7 Palmitic acid C13-label-3 0 0 108867.9 67908.12 26062.87 58369.67 86331.2 22254.78 81305.74 89465.16 26592.8 0 788939.6 418953.4 33903.71 1329675 329987.2 38725.64 1048740 463967 20710.48 0 Palmitic acid C13-label-4 0 0 430745.9 395560 9061.232 334452.1 611239.6 9356.368 406612.9 538050.9 6330.917 0 1059795 2125472 7558.734 1652814 1805695 0 1194409 2449713 13590.39 0 Palmitic acid C13-label-5 0 0 228720.3 110238.2 0 148540.8 162839.4 0 215807.8 144420.1 0 0 251167.8 360535.7 0 402567.1 297847.5 0 307259.1 418840.2 0 0 Palmitic acid C13-label-6 0 0 990431.7 759327.1 10874.46 728034 1077541 9930.84 929922.8 964975.2 14904.84 0 258770 1720796 0 392614.5 1370432 0 300101.6 1955050 0 0 Palmitic acid C13-label-7 0 0 481661.5 189134.1 0 313865.7 295146.3 0 474424.2 254921.5 0 0 53194.89 263935.4 0 81672.12 225233 0 78879.68 290435.5 0 0 Palmitic acid C13-label-8 0 0 1796132 1230604 10822.12 1315655 1541266 21016.23 1822136 1406260 9905.569 0 48878.7 1017453 0 86877.14 887392.2 0 64227.8 1201682 0 0 Palmitic acid C13-label-9 0 0 714921 287446.4 0 532277.8 333083.6 8669.901 700086.9 332077.7 0 0 0 83112.28 0 0 67882.36 0 0 160101.2 0 0 Palmitic acid C13-label-10 0 0 2546205 1382040 8015.451 1699532 1736426 23309.79 2348807 1648136 8961.286 0 0 460937.8 0 0 377863.5 0 0 556223.8 0 0 Palmitic acid C13-label-11 0 0 737882.2 278898.2 0 552955.7 320495.2 0 770018.8 327746.9 0 0 0 50810.38 0 0 38888.86 0 0 63758.36 0 0 Palmitic acid C13-label-12 0 0 2369396 1272604 0 1559135 1375830 5697.018 2341799 1390216 0 0 0 137304.2 0 0 139260.6 0 0 186645.4 0 0 Palmitic acid C13-label-13 0 0 537182.6 187503.3 0 350875.3 176891.7 0 487564.5 208275.9 0 0 0 8193.592 0 0 0 0 0 16954.44 0 0 Palmitic acid C13-label-14 0 0 1417406 738215.6 0 885800.2 767659.9 0 1403631 800356.8 0 0 0 40934.29 0 0 23866.38 0 0 37333.32 0 0 Palmitic acid C13-label-15 0 0 154857.7 55186.45 0 106205.7 50494.86 0 163122 65106.6 0 0 0 0 0 0 0 0 0 0 0 0 Palmitic acid C13-label-16 0 0 365181 211641 0 249703.4 194438.6 0 345803.5 256550.2 0 0 0 5663.831 0 0 0 0 0 0 0 0 Palmitoleic acid C12 PARENT 0 73259.21 8640319 8550424 7247372 5771574 1.16E+07 9229679 8683003 1.04E+07 6132008 56178.99 9243814 1.12E+07 1.29E+07 1.58E+07 9995591 1.86E+07 1.19E+07 1.31E+07 1.75E+07 63407.15 Palmitoleic acid C13-label-1 0 15571.58 1467779 1476800 1211760 952327.9 2030559 1612535 1583594 1861116 1039040 5303.742 1770927 1938847 2227979 3002598 1650579 3276254 2266714 2160360 2996430 0 Palmitoleic acid C13-label-2 0 0 0 0 0 0 0 0 0 0 0 0 398806.5 0 0 0 0 0 0 0 0 0 Palmitoleic acid C13-label-3 0 0 0 0 0 0 0 0 0 0 0 0 39609.38 0 0 449301.4 15011.88 0 361074.6 0 0 0 Palmitoleic acid C13-label-4 0 0 85927.95 106406.5 0 75658.55 169104.4 0 108054.8 127563.3 0 0 288767.3 499587.1 0 496382.2 452914.8 0 386747.3 542471.3 0 0 Palmitoleic acid C13-label-5 0 0 45066.29 25878.68 0 40052.21 39111.11 0 51503.69 27755.63 0 0 85467.97 98285.62 0 146504.4 80241.66 0 96857.16 83493.91 0 0 Palmitoleic acid C13-label-6 0 0 237825.2 190213.3 0 180739.8 272470.2 0 256403.9 246653.5 0 0 70366.04 414930.3 0 123579.1 371907.6 0 101780.8 471283.7 0 0 Palmitoleic acid C13-label-7 0 0 92164.87 41641.26 0 85974.11 58280.64 0 121082.5 50645.59 0 0 10719.72 64377.89 0 34622.21 68020.21 0 25293.58 68733.21 0 0 Palmitoleic acid C13-label-8 0 0 464027.3 286409.3 0 300562 385802.8 0 448932.3 321594.9 0 0 21812.31 265750.4 0 36061.39 255114.1 0 9047.186 318032.2 0 0 Palmitoleic acid C13-label-9 0 0 195230.7 57962.03 0 116911.5 73922.41 0 186575.6 81447.41 0 0 0 45147.7 0 8264.492 27652.9 0 0 28731.05 0 0 Palmitoleic acid C13-label-10 0 0 600321.8 325960.4 0 408530.2 415539.2 0 650102.7 405831.9 0 0 0 129147.5 0 0 122475.4 0 0 177045.2 0 0 Palmitoleic acid C13-label-11 0 0 183805 59637.82 0 143344.5 63491.29 0 192682.6 84726.59 0 0 0 0 0 0 9729.497 0 0 9726.219 0 0 Palmitoleic acid C13-label-12 0 0 551828.7 263587.5 0 398660.9 315670.1 0 610204.2 308126.5 0 0 0 41497.86 0 0 24290.44 0 0 47036.33 0 0 Palmitoleic acid C13-label-13 0 0 131829.5 31217.2 0 85664.7 55279.96 0 131347.2 37947.46 0 0 0 0 0 0 0 0 0 0 0 0 Palmitoleic acid C13-label-14 0 0 338757.9 155489.8 0 231946 165300.6 0 326807.1 170677.4 0 0 0 0 0 0 0 0 0 0 0 0 Palmitoleic acid C13-label-15 0 0 42678.65 0 0 23559.37 0 0 41183.32 7346.443 0 0 0 0 0 0 0 0 0 0 0 0 Palmitoleic acid C13-label-16 0 0 106905 41157.18 0 51340.46 56317.75 0 65615.02 53735.69 0 0 0 0 0 0 0 0 0 0 0 0 Stearic acid C12 PARENT 2697592 2341040 1.23E+07 9992257 1.09E+07 6626606 1.28E+07 1.39E+07 9248797 1.34E+07 1.13E+07 2108848 1.56E+07 1.38E+07 1.89E+07 1.79E+07 1.21E+07 1.94E+07 1.43E+07 1.69E+07 2.30E+07 2104198 Stearic acid C13-label-1 506175.8 426531.5 2379078 1933761 2176874 1293675 2500836 2818273 1850593 2679543 2308088 392570.8 3240610 2681367 3815907 3809902 2357155 3762443 2979767 3356221 4754739 373026.4 Stearic acid C13-label-2 49184.36 44561.36 707125.8 478183.9 987288 454296.9 512880 1405080 617535.7 585436.3 1139206 38976.27 983054.3 685937.4 547490.8 1214312 533750.1 545648.1 1109541 750323.8 676249.9 35479.23 Stearic acid C13-label-3 0 0 107785.2 64951.95 167879.5 64635.22 61950.04 208205.7 94589.25 66282.73 178729.8 0 227448.8 66706.59 65272.02 279252.2 96415.9 54963.17 272291.4 99123.5 53293.64 0 Stearic acid C13-label-4 0 0 75028.96 40547.45 39979.1 39470.84 55706.57 49336.39 69212.59 62180.21 40553.61 0 289364.8 310219.8 5563.583 324925.2 254474.6 0 316249.7 308322.3 0 0 Stearic acid C13-label-5 0 0 38102.36 7029.314 0 24883.85 10748.59 0 35273.33 0 0 0 79124.16 62221.45 0 106555 58988.91 0 95249.78 57320.45 0 0 Stearic acid C13-label-6 0 0 107480.2 73879.1 0 98326.35 86270.18 0 120401.7 77761.16 0 0 91740.49 247445.5 0 96323.91 234302.1 0 68478.57 282586.1 0 0 Stearic acid C13-label-7 0 0 69642.5 21057.26 0 46201.47 20309.68 0 68217.38 10858.34 0 0 0 44329.32 0 15663.1 36628.15 0 22796.97 49339.05 0 0 Stearic acid C13-label-8 0 0 204710.8 113785.2 6096.264 174269 131065.8 0 213658.2 127703.8 6439.242 0 12262.61 163878.5 0 18638.74 162413.9 0 0 188752.3 0 0 Stearic acid C13-label-9 0 0 104877.2 32509.28 0 63925.75 30701.96 0 116358.7 40116.89 0 0 0 21110 0 0 26023.01 0 0 28557.04 0 0 Stearic acid C13-label-10 0 0 363400 142560.1 7742.592 233239.1 151205.7 8799.022 341498.5 162047.6 0 0 0 80565.34 0 0 91288.77 0 0 110430.1 0 0 Stearic acid C13-label-11 0 0 139904 34712.21 0 88655.4 29269.7 0 150983.6 35109.3 0 0 0 9099.982 0 0 8775.249 0 0 8867.389 0 0 Stearic acid C13-label-12 0 0 424079.7 144853.9 0 255625.9 153702.6 0 328613.3 160226.2 0 0 0 17679.54 0 0 22152.13 0 0 51439.11 0 0 Stearic acid C13-label-13 0 0 122088.8 36714.82 0 76804.67 22572.75 0 118544.9 31044.93 0 0 0 0 0 0 0 0 0 0 0 0 Stearic acid C13-label-14 0 0 345601 114071.6 0 210337.6 126284.3 0 336125.4 142514.6 0 0 0 0 0 0 0 0 0 0 0 0 Stearic acid C13-label-15 0 0 58648.46 8229.39 0 50002.87 9704.402 0 62936.45 0 0 0 0 0 0 0 0 0 0 0 0 0 Stearic acid C13-label-16 0 0 175468.2 76302.54 0 105492.4 52256.72 0 151206.2 66049.51 0 0 0 0 0 0 0 0 0 0 0 0 Stearic acid C13-label-17 0 0 26632.47 0 0 6825.736 0 0 8470.996 0 0 0 0 0 0 0 0 0 0 0 0 0 Stearic acid C13-label-18 0 0 35954.66 22695.83 0 17361.2 7803.625 0 32261.48 8571.812 0 0 0 0 0 0 0 0 0 0 0 0 Oleic acid C12 PARENT 2156302 1748470 2.12E+07 1.87E+07 1.98E+07 1.51E+07 2.52E+07 2.44E+07 2.10E+07 2.40E+07 1.81E+07 1717088 2.10E+07 2.43E+07 3.39E+07 3.17E+07 2.19E+07 4.30E+07 2.45E+07 2.95E+07 4.31E+07 1565235 Oleic acid C13-label-1 365064.8 334338.8 4208419 3695526 4003324 2999020 5039150 4936518 4306984 4845181 3595563 0 4367010 4842838 6537090 6542766 4312786 8637676 5042182 5820002 8561220 274976 Oleic acid C13-label-2 28861.57 0 1603335 889362.2 1506437 1146143 1118287 1868137 1641208 1127397 1358405 10664.22 1323617 999837.8 974766.3 1902788 879732 1201424 1560447 1178274 1281918 0 Oleic acid C13-label-3 0 0 248710.8 46110.43 233367.4 155033.1 107821.6 279665.9 248663.2 146146.7 219664.6 0 291423.2 48493.55 36103.21 448845.9 44289.32 46932.15 346944.8 37446.65 56402.71 0 Oleic acid C13-label-4 0 0 94056.98 31037.28 47562.75 60569.14 66038.34 64885.93 93938.43 64034.59 32047.54 0 324674.8 257953.7 0 492954.6 215159.1 9010.475 407250.8 248843.3 16457.2 0 Oleic acid C13-label-5 0 0 33859.94 0 0 30196.75 15406.38 0 32228 8080.619 0 0 83172.16 42318.82 0 137652.9 32619.29 0 105807 45897.95 0 0 Oleic acid C13-label-6 0 0 142817.3 83654.29 6442.297 100862.6 87625.37 7025.518 166084.3 91752.25 0 0 80640.32 192783.7 0 147421.6 182816.5 0 106456.4 234106.5 0 0 Oleic acid C13-label-7 0 0 80870.79 9559.41 0 65951.22 30097.36 0 85283.25 24304.47 0 0 26169.28 35920.31 0 35762.17 35741.55 0 35133.04 47559.77 0 0 Oleic acid C13-label-8 0 0 277665.5 98080.26 0 213206.1 154154.4 0 305598.3 130683.4 0 0 35924.43 164610.7 0 22328.1 136572.7 0 33762.62 166233.4 0 0 Oleic acid C13-label-9 0 0 128359.8 32142.28 0 90583.53 33111.16 0 159110.8 34174.89 0 0 0 16084.05 0 0 21630.75 0 7527.577 22640.56 0 0 Oleic acid C13-label-10 0 0 443131 138606.3 5076.957 309254.8 196301.3 0 457336.5 165724 0 0 0 80188.87 0 0 70190.38 0 0 101266.9 0 0 Oleic acid C13-label-11 0 0 187895.7 36420.18 0 110267.9 37408.77 0 171224.1 36914.85 0 0 0 7139.129 0 0 7056.242 0 0 0 0 0 Oleic acid C13-label-12 0 0 493528.1 152159.5 0 335973 163986.6 0 498161.7 169971 0 0 0 34856.18 0 0 31419.57 0 0 29824.4 0 0 Oleic acid C13-label-13 0 0 159121.4 33736.84 0 108191.6 40200.07 0 154851.5 33524.03 0 0 0 0 0 0 0 0 0 0 0 0 Oleic acid C13-label-14 0 0 395756.5 110881.6 0 284225.8 116720.5 0 424545.2 138781.6 0 0 0 8397.67 0 0 0 0 0 0 0 0 Oleic acid C13-label-15 0 0 94489.27 6023.196 0 49111.9 8830.419 0 75395.41 8350.632 0 0 0 0 0 0 0 0 0 0 0 0 Oleic acid C13-label-16 0 0 211385.3 59753.67 0 127643.5 66123.87 0 216909.1 71752.68 0 0 0 0 0 0 0 0 0 0 0 0 Oleic acid C13-label-17 0 0 32549.22 0 0 7478.057 0 0 19649.63 0 0 0 0 0 0 0 0 0 0 0 0 0 Oleic acid C13-label-18 0 0 44567.82 8664.72 0 31032.37 19288.39 0 39985.83 33521.79 0 0 0 0 0 0 0 0 0 0 0 0 Malate C12 PARENT 0 124313.8 3.83E+07 4.04E+07 2.97E+07 3.05E+07 4.42E+07 3.36E+07 3.77E+07 4.77E+07 3.69E+07 133252.1 1.09E+08 6.94E+07 1.30E+08 1.30E+08 7.95E+07 1.18E+08 1.25E+08 7.56E+07 1.36E+08 168796.6 Malate C13-label-1 0 2218.43 1.26E+07 5744956 1.11E+07 1.17E+07 5623602 1.20E+07 1.33E+07 6108618 1.36E+07 0 2.97E+07 1.33E+07 2.86E+07 3.38E+07 1.51E+07 2.57E+07 3.32E+07 1.39E+07 2.99E+07 3958.885 Malate C13-label-2 0 0 2.67E+07 1.31E+07 2.62E+07 2.61E+07 1.23E+07 2.70E+07 2.79E+07 1.34E+07 3.13E+07 0 2.30E+07 2.47E+07 1.93E+07 2.50E+07 2.77E+07 1.72E+07 2.53E+07 2.60E+07 2.03E+07 0 Malate C13-label-3 0 0 3.26E+07 1.80E+07 3.32E+07 3.13E+07 1.80E+07 3.45E+07 3.26E+07 2.01E+07 4.05E+07 0 1.06E+07 4.45E+07 4628698 1.17E+07 5.39E+07 4059752 1.17E+07 5.25E+07 4626754 0 Malate C13-label-4 0 0 1.85E+07 6146564 2.16E+07 1.73E+07 5282274 2.27E+07 1.87E+07 5958246 2.67E+07 0 2.42E+07 2.52E+07 2.30E+07 2.71E+07 2.94E+07 2.02E+07 2.72E+07 2.74E+07 2.36E+07 0 L-Glutamine C12 PARENT 2952.633 6545.619 1.17E+08 1.05E+08 1.27E+08 1.08E+08 1.30E+08 1.42E+08 1.22E+08 1.24E+08 1.32E+08 28213.97 2.02E+07 2.08E+07 3.07E+07 2.52E+07 1.96E+07 3.26E+07 2.25E+07 1.94E+07 2.90E+07 17103.7 L-Glutamine C13-label-1 0 0 7762394 6560488 8256356 7033574 8090330 9439012 7923954 7765364 8779801 0 2457584 2209343 3402523 2772436 2051673 3340423 2505676 1968958 3190368 0 L-Glutamine C13-label-2 0 0 3343051 3642479 3901790 2833486 3966392 4108461 3305389 3948943 3775291 0 936698.7 1616845 932804.8 985071.7 1545899 895628.9 895048 1382228 933455.5 0 L-Glutamine C13-label-3 0 0 2458287 2129394 2948741 2164514 2180035 3159434 2409685 2194451 2948021 0 1649865 2530346 2294584 1964774 2250322 2172712 1820446 2308593 2248028 0 L-Glutamine C13-label-4 0 0 2412451 2590885 2951730 1988963 2672617 3235892 2399832 2776306 2960823 0 1.84E+07 1.73E+07 2.41E+07 2.05E+07 1.72E+07 2.50E+07 1.89E+07 1.80E+07 2.47E+07 0 L-Glutamine C13-label-5 0 0 1713630 2076718 2375128 1349473 2097363 2763316 1727489 2247611 2425875 0 4.11E+08 4.03E+08 5.52E+08 4.83E+08 4.01E+08 5.86E+08 4.39E+08 4.15E+08 5.84E+08 26789.85 L-Glutamate C12 PARENT 30007.54 34556.86 9.82E+07 8.66E+07 1.31E+08 1.19E+08 1.01E+08 1.30E+08 1.18E+08 9.63E+07 1.35E+08 70663.25 2.53E+08 9.16E+07 3.44E+08 2.71E+08 9.16E+07 3.19E+08 2.62E+08 8.99E+07 3.37E+08 111405.1 L-Glutamate C13-label-1 0 0 2.93E+07 1.27E+07 3.54E+07 3.25E+07 1.35E+07 3.66E+07 3.31E+07 1.30E+07 3.70E+07 5720.707 7.76E+07 2.32E+07 8.79E+07 8.09E+07 2.30E+07 8.04E+07 7.92E+07 2.12E+07 8.40E+07 4790.404 L-Glutamate C13-label-2 0 0 9.88E+07 4.82E+07 1.15E+08 1.06E+08 4.97E+07 1.20E+08 1.10E+08 4.94E+07 1.21E+08 0 4.20E+07 2.45E+07 3.76E+07 4.32E+07 2.47E+07 3.38E+07 4.32E+07 2.31E+07 3.59E+07 0 L-Glutamate C13-label-3 0 0 7.58E+07 2.79E+07 9.12E+07 8.07E+07 2.70E+07 9.61E+07 8.39E+07 2.74E+07 9.73E+07 0 5.82E+07 3.11E+07 6.19E+07 6.08E+07 3.13E+07 5.68E+07 5.99E+07 3.00E+07 6.00E+07 3160.883 L-Glutamate C13-label-4 0 0 8.04E+07 3.25E+07 9.99E+07 8.29E+07 3.12E+07 1.05E+08 8.77E+07 3.23E+07 3.04E+07 0 7346708 6273534 8450765 7563186 6388208 7016868 7779182 6420162 7845354 0 L-Glutamate C13-label-5 0 0 6.28E+07 2.58E+07 8.58E+07 6.42E+07 2.44E+07 9.10E+07 6.80E+07 2.55E+07 2.17E+07 3666.836 1.02E+08 9.77E+07 1.30E+08 1.07E+08 1.05E+08 1.04E+08 1.07E+08 1.03E+08 1.21E+08 15116.99 ATP C12 PARENT 0 0 1.24E+08 1.63E+08 1.29E+08 1.36E+08 1.60E+08 1.31E+08 1.35E+08 1.50E+08 1.33E+08 174905.4 3.34E+08 2.55E+08 3.75E+08 3.11E+08 2.85E+08 3.22E+08 3.22E+08 2.82E+08 3.53E+08 515311.2 ATP C13-label-1 0 0 1.77E+07 2.08E+07 1.92E+07 1.99E+07 2.06E+07 1.98E+07 1.94E+07 1.88E+07 2.08E+07 17442.27 4.56E+07 3.28E+07 2.72E+07 4.27E+07 3.74E+07 4.17E+07 2.58E+07 3.70E+07 2.65E+07 57606.89 ATP C13-label-2 0 0 1.20E+07 0 1.44E+07 1.38E+07 1710421 1.49E+07 1.35E+07 0 1.56E+07 5125.503 0 0 0 0 0 0 0 0 0 0 ATP C13-label-3 0 0 8520379 4013145 1.03E+07 1.01E+07 4461876 1.05E+07 9631195 3546823 1.10E+07 3121.949 0 0 0 0 0 0 0 0 0 0 ATP C13-label-4 0 0 1.53E+07 5934362 1.90E+07 1.75E+07 5935422 1.88E+07 1.70E+07 5320963 1.98E+07 13934.92 0 0 0 0 0 0 0 0 0 0 ATP C13-label-5 0 0 1.24E+08 7.16E+07 1.49E+08 1.35E+08 7.06E+07 1.51E+08 1.33E+08 6.61E+07 1.60E+08 185361 0 0 0 0 0 0 0 0 0 0 ATP C13-label-6 0 0 3.47E+07 2.00E+07 2.99E+07 3.71E+07 1.96E+07 3.04E+07 3.74E+07 1.80E+07 1.48E+07 29867.23 0 0 0 0 0 0 0 0 0 0 ATP C13-label-7 0 0 1.38E+07 9126053 1826580 1.45E+07 9050921 2902176 8592456 8540718 0 7611.199 0 0 0 0 0 0 0 0 0 0 ATP C13-label-8 0 0 3342030 2846345 665453.2 3588562 2712975 1017014 3481156 2582998 0 0 0 0 0 0 0 0 0 0 0 0 ATP C13-label-9 0 0 245514.1 310704.1 0 120503 188070.8 87361.92 174747.4 195643.9 0 0 0 0 0 0 0 0 0 0 0 0 ATP C13-label-10 0 0 9402.775 0 0 0 8899.985 0 5876.342 17824.22 0 0 0 0 0 0 0 0 0 0 0 0 ADP C12 PARENT 0 0 9509194 1.23E+07 1.63E+07 1.65E+07 1.16E+07 1.28E+07 1.31E+07 1.20E+07 1.54E+07 3575.487 4.24E+07 2.49E+07 3.67E+07 3.99E+07 1.90E+07 3.36E+07 3.50E+07 2.35E+07 3.58E+07 23915.44 ADP C13-label-1 0 0 1241585 1391560 2157767 2233051 1309061 1751256 1701843 1393924 2159205 0 4943548 2849197 4190739 4714861 2163450 3863274 4572738 2587670 4087716 0 ADP C13-label-2 0 0 389752.9 0 0 1239998 0 0 669525 0 0 0 0 0 0 0 0 0 0 0 0 0 ADP C13-label-3 15902.95 14859.14 690019.2 453840.8 1139047 1245616 401804.1 1326324 996737.6 399639.5 532989.1 0 340985.5 179465.8 0 309956.2 188171.4 128795.5 212218.5 237677.5 0 0 ADP C13-label-4 0 0 1098549 455348.8 2491478 2073466 417413 1945535 1521216 444643.9 2336052 0 32094.08 0 0 0 0 0 0 0 0 3573.249 ADP C13-label-5 0 0 9289811 5288244 1.89E+07 1.64E+07 5038652 1.48E+07 1.27E+07 5431380 1.81E+07 0 0 0 0 0 0 0 0 0 0 0 ADP C13-label-6 0 0 2368060 1349688 3712740 4223288 1310534 2964877 3381227 1425145 3420997 0 0 0 0 0 0 0 0 0 0 0 ADP C13-label-7 0 0 1003420 769950.3 0 1657580 633954.5 0 1394754 706428.2 0 0 0 7467.835 0 0 0 0 0 0 0 0 ADP C13-label-8 0 0 157109.2 236458 0 437822.1 226454.8 0 130935.6 225669.9 0 0 0 0 0 0 0 0 0 0 0 0 ADP C13-label-9 0 0 10159.64 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ADP C13-label-10 0 0 0 8065.216 0 0 0 0 0 0 0 0 0 8929.638 0 0 7369.801 0 0 23476.19 0 0 AMP C12 PARENT 0 0 872771.7 1476903 3511301 3368298 1396924 2103712 1631251 1508462 3041022 0 5913484 2481945 4871041 6036258 2196137 4574140 5968414 2660256 5586844 0 AMP C13-label-1 0 0 99998.07 147357.5 461771.2 399504.8 140511.4 295087 198862.8 164269.5 384428.1 0 621532.2 273605.1 502552.4 624592.9 252369.3 492476.3 627188.5 282406.1 571764.5 0 AMP C13-label-2 0 0 77804.77 46979.01 311394.5 271187.1 14982.55 173866.6 120115.2 29653.15 256959.4 0 0 0 0 0 0 0 0 0 0 0 AMP C13-label-3 0 0 61860.42 21000.29 292939.4 216112.5 33228.54 157322.3 105646.5 30285.76 206187.5 0 0 0 0 0 0 0 0 0 0 0 AMP C13-label-4 0 0 113079.7 49364.41 493179 394897.7 54738.33 286335.3 183029 54482.31 423390.7 0 0 0 0 0 0 0 0 0 0 0 AMP C13-label-5 0 0 926101.1 636976.1 4025354 3223217 565244.6 2481784 1621555 645607.8 3508312 0 0 0 0 0 0 0 0 0 0 0 AMP C13-label-6 0 0 244885 148408.7 716623 813609.1 152861.6 404333.2 396353.2 175780.9 591677.7 0 0 0 0 0 0 0 0 0 0 0 AMP C13-label-7 0 0 86212.72 53659.46 204837.5 263921.1 72739.88 87780.23 144561 69885.79 101214.7 0 0 0 0 0 0 0 0 0 0 0 AMP C13-label-8 0 0 14694.73 7882.673 29306.07 69265.24 13553.17 18415.24 36203.2 13896.79 24076.46 0 0 0 0 0 0 0 0 0 0 0 AMP C13-label-9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 AMP C13-label-10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention time quantified m/z parent pubchem id kegg id regno comments Malonyl-CoA C12 PARENT 10.16792 852.107 852.1072 644066 C00083 50143 Malonyl-CoA C13-label-1 10.18144 853.11 852.1072 644066 C00083 50143 Malonyl-CoA C13-label-2 10.18918 854.1131 852.1072 644066 C00083 50143 Malonyl-CoA C13-label-3 10.18271 855.1162 852.1072 644066 C00083 50143 Malonyl-CoA C13-label-4 10.19376 856.119 852.1072 644066 C00083 50143 Malonyl-CoA C13-label-5 10.18797 857.1237 852.1072 644066 C00083 50143 Malonyl-CoA C13-label-6 10.17863 858.127 852.1072 644066 C00083 50143 Malonyl-CoA C13-label-7 10.19001 859.1308 852.1072 644066 C00083 50143 Malonyl-CoA C13-label-8 10.19184 860.1331 852.1072 644066 C00083 50143 Malonyl-CoA C13-label-9 10.19942 861.1353 852.1072 644066 C00083 50143 Malonyl-CoA C13-label-10 10.1555 862.1382 852.1072 644066 C00083 50143 Malonyl-CoA C13-label-11 10.18433 863.1487 852.1072 644066 C00083 50143 Malonyl-CoA C13-label-12 NA NA 852.1072 644066 C00083 50143 Peak was not detected Malonyl-CoA C13-label-13 NA NA 852.1072 644066 C00083 50143 Peak was not detected Malonyl-CoA C13-label-14 NA NA 852.1072 644066 C00083 50143 Peak was not detected Malonyl-CoA C13-label-15 NA NA 852.1072 644066 C00083 50143 Peak was not detected Malonyl-CoA C13-label-16 NA NA 852.1072 644066 C00083 50143 Peak was not detected Malonyl-CoA C13-label-17 NA NA 852.1072 644066 C00083 50143 Peak was not detected Malonyl-CoA C13-label-18 NA NA 852.1072 644066 C00083 50143 Peak was not detected Malonyl-CoA C13-label-19 NA NA 852.1072 644066 C00083 50143 Peak was not detected Malonyl-CoA C13-label-20 NA NA 852.1072 644066 C00083 50143 Peak was not detected Malonyl-CoA C13-label-21 NA NA 852.1072 644066 C00083 50143 Peak was not detected Malonyl-CoA C13-label-22 NA NA 852.1072 644066 C00083 50143 Peak was not detected Malonyl-CoA C13-label-23 NA NA 852.1072 644066 C00083 50143 Peak was not detected Malonyl-CoA C13-label-24 NA NA 852.1072 644066 C00083 50143 Peak was not detected Malonic acid C12 PARENT 9.782216 103.0035 103.0035 867 C00383 1964 Malonic acid C13-label-1 9.833539 104.0067 103.0035 867 C00383 1964 Malonic acid C13-label-2 9.837502 105.0101 103.0035 867 C00383 1964 Malonic acid C13-label-3 9.860894 106.0134 103.0035 867 C00383 1964 Succinate C12 PARENT 9.676338 117.019 117.019 1110 C00042 1966 Succinate C13-label-1 9.671443 118.0223 117.019 1110 C00042 1966 Succinate C13-label-2 9.656643 119.0256 117.019 1110 C00042 1966 Succinate C13-label-3 9.654213 120.029 117.019 1110 C00042 1966 Succinate C13-label-4 9.669576 121.0322 117.019 1110 C00042 1966 Acetyl-CoA C12 PARENT 8.242786 808.1177 808.1179 444493 C00024 50043 Acetyl-CoA C13-label-1 8.246597 809.1205 808.1179 444493 C00024 50043 Acetyl-CoA C13-label-2 8.247753 810.1234 808.1179 444493 C00024 50043 Acetyl-CoA C13-label-3 8.257409 811.1265 808.1179 444493 C00024 50043 Acetyl-CoA C13-label-4 8.255593 812.1296 808.1179 444493 C00024 50043 Acetyl-CoA C13-label-5 8.266087 813.1343 808.1179 444493 C00024 50043 Acetyl-CoA C13-label-6 8.256252 814.1373 808.1179 444493 C00024 50043 Acetyl-CoA C13-label-7 8.263557 815.1408 808.1179 444493 C00024 50043 Acetyl-CoA C13-label-8 8.258597 816.1439 808.1179 444493 C00024 50043 Acetyl-CoA C13-label-9 8.256121 817.1462 808.1179 444493 C00024 50043 Acetyl-CoA C13-label-10 8.253227 818.1493 808.1179 444493 C00024 50043 Acetyl-CoA C13-label-11 8.18205 819.1544 808.1179 444493 C00024 50043 Acetyl-CoA C13-label-12 NA NA 808.1179 444493 C00024 50043 Peak was not detected Acetyl-CoA C13-label-13 8.141417 821.1611 808.1179 444493 C00024 50043 Acetyl-CoA C13-label-14 NA NA 808.1179 444493 C00024 50043 Peak was not detected Acetyl-CoA C13-label-15 NA NA 808.1179 444493 C00024 50043 Peak was not detected Acetyl-CoA C13-label-16 NA NA 808.1179 444493 C00024 50043 Peak was not detected Acetyl-CoA C13-label-17 NA NA 808.1179 444493 C00024 50043 Peak was not detected Acetyl-CoA C13-label-18 NA NA 808.1179 444493 C00024 50043 Peak was not detected Acetyl-CoA C13-label-19 NA NA 808.1179 444493 C00024 50043 Peak was not detected Acetyl-CoA C13-label-20 NA NA 808.1179 444493 C00024 50043 Peak was not detected Acetyl-CoA C13-label-21 NA NA 808.1179 444493 C00024 50043 Peak was not detected Acetyl-CoA C13-label-22 NA NA 808.1179 444493 C00024 50043 Peak was not detected Acetyl-CoA C13-label-23 NA NA 808.1179 444493 C00024 50043 Peak was not detected Citrate C12 PARENT 11.07584 191.0195 191.0195 311 C00158 37071 Citrate C13-label-1 11.07012 192.0224 191.0195 311 C00158 37071 Citrate C13-label-2 11.06654 193.0259 191.0195 311 C00158 37071 Citrate C13-label-3 11.0654 194.0291 191.0195 311 C00158 37071 Citrate C13-label-4 11.0654 195.0325 191.0195 311 C00158 37071 Citrate C13-label-5 11.06659 196.0358 191.0195 311 C00158 37071 Citrate C13-label-6 11.06995 197.0392 191.0195 311 C00158 37071 Butanoyl-CoA C12 PARENT 7.465393 836.1486 836.1486 122283 C00136 50132 Butanoyl-CoA C13-label-1 7.471272 837.1516 836.1486 122283 C00136 50132 Butanoyl-CoA C13-label-2 7.475075 838.1547 836.1486 122283 C00136 50132 Butanoyl-CoA C13-label-3 7.463972 839.1572 836.1486 122283 C00136 50132 Butanoyl-CoA C13-label-4 7.466432 840.1616 836.1486 122283 C00136 50132 Butanoyl-CoA C13-label-5 7.478174 841.1647 836.1486 122283 C00136 50132 Butanoyl-CoA C13-label-6 7.474136 842.1675 836.1486 122283 C00136 50132 Butanoyl-CoA C13-label-7 7.481236 843.1718 836.1486 122283 C00136 50132 Butanoyl-CoA C13-label-8 7.480717 844.1741 836.1486 122283 C00136 50132 Butanoyl-CoA C13-label-9 7.459386 845.1779 836.1486 122283 C00136 50132 Butanoyl-CoA C13-label-10 7.466667 846.1808 836.1486 122283 C00136 50132 Butanoyl-CoA C13-label-11 7.4562 847.186 836.1486 122283 C00136 50132 Butanoyl-CoA C13-label-12 7.44135 848.1937 836.1486 122283 C00136 50132 Butanoyl-CoA C13-label-13 7.34995 849.1972 836.1486 122283 C00136 50132 Butanoyl-CoA C13-label-14 NA NA 836.1486 122283 C00136 50132 Peak was not detected Butanoyl-CoA C13-label-15 NA NA 836.1486 122283 C00136 50132 Peak was not detected Butanoyl-CoA C13-label-16 NA NA 836.1486 122283 C00136 50132 Peak was not detected Butanoyl-CoA C13-label-17 NA NA 836.1486 122283 C00136 50132 Peak was not detected Butanoyl-CoA C13-label-18 NA NA 836.1486 122283 C00136 50132 Peak was not detected Butanoyl-CoA C13-label-19 NA NA 836.1486 122283 C00136 50132 Peak was not detected Butanoyl-CoA C13-label-20 NA NA 836.1486 122283 C00136 50132 Peak was not detected Butanoyl-CoA C13-label-21 NA NA 836.1486 122283 C00136 50132 Peak was not detected Butanoyl-CoA C13-label-22 NA NA 836.1486 122283 C00136 50132 Peak was not detected Butanoyl-CoA C13-label-23 NA NA 836.1486 122283 C00136 50132 Peak was not detected Butanoyl-CoA C13-label-24 NA NA 836.1486 122283 C00136 50132 Peak was not detected Butanoyl-CoA C13-label-25 NA NA 836.1486 122283 C00136 50132 Peak was not detected D-Sedoheptulose 7-phosphate C12 PARENT 10.22416 289.0325 289.0325 165007 C05382 37585 D-Sedoheptulose 7-phosphate C13-label-1 10.21638 290.0357 289.0325 165007 C05382 37585 D-Sedoheptulose 7-phosphate C13-label-2 10.17247 291.0409 289.0325 165007 C05382 37585 D-Sedoheptulose 7-phosphate C13-label-3 10.24914 292.0425 289.0325 165007 C05382 37585 D-Sedoheptulose 7-phosphate C13-label-4 10.23301 293.046 289.0325 165007 C05382 37585 D-Sedoheptulose 7-phosphate C13-label-5 10.26069 294.0491 289.0325 165007 C05382 37585 D-Sedoheptulose 7-phosphate C13-label-6 10.25025 295.0523 289.0325 165007 C05382 37585 D-Sedoheptulose 7-phosphate C13-label-7 10.24016 296.0556 289.0325 165007 C05382 37585 Dihydroxyacetone phosphate C12 PARENT 9.729023 168.9903 168.9903 668 C00111 37815 Dihydroxyacetone phosphate C13-label-1 9.725675 169.9937 168.9903 668 C00111 37815 Dihydroxyacetone phosphate C13-label-2 9.757837 170.9969 168.9903 668 C00111 37815 Dihydroxyacetone phosphate C13-label-3 9.751682 172.0004 168.9903 668 C00111 37815 Glycerol 3-phosphate C12 PARENT 9.518228 171.006 171.006 439162 C00093 37088 Glycerol 3-phosphate C13-label-1 9.517135 172.0094 171.006 439162 C00093 37088 Glycerol 3-phosphate C13-label-2 9.539008 173.0127 171.006 439162 C00093 37088 Glycerol 3-phosphate C13-label-3 9.533084 174.016 171.006 439162 C00093 37088 NADH C12 PARENT 8.729923 664.1168 664.1168 439153 C00004 42581 NADH C13-label-1 8.727666 665.1197 664.1168 439153 C00004 42581 NADH C13-label-2 8.726535 666.1225 664.1168 439153 C00004 42581 NADH C13-label-3 8.733326 667.1257 664.1168 439153 C00004 42581 NADH C13-label-4 8.741466 668.1293 664.1168 439153 C00004 42581 NADH C13-label-5 8.729942 669.1332 664.1168 439153 C00004 42581 NADH C13-label-6 8.745857 670.1365 664.1168 439153 C00004 42581 NADH C13-label-7 8.75037 671.1394 664.1168 439153 C00004 42581 NADH C13-label-8 8.741354 672.1431 664.1168 439153 C00004 42581 NADH C13-label-9 8.741339 673.1467 664.1168 439153 C00004 42581 NADH C13-label-10 8.748112 674.1501 664.1168 439153 C00004 42581 NADH C13-label-11 8.743606 675.1531 664.1168 439153 C00004 42581 NADH C13-label-12 8.745855 676.1559 664.1168 439153 C00004 42581 NADH C13-label-13 8.730046 677.1591 664.1168 439153 C00004 42581 NADH C13-label-14 8.73005 678.1619 664.1168 439153 C00004 42581 NADH C13-label-15 8.733623 679.1658 664.1168 439153 C00004 42581 NADH C13-label-16 NA NA 664.1168 439153 C00004 42581 Peak was not detected NADH C13-label-17 NA NA 664.1168 439153 C00004 42581 Peak was not detected NADH C13-label-18 NA NA 664.1168 439153 C00004 42581 Peak was not detected NADH C13-label-19 NA NA 664.1168 439153 C00004 42581 Peak was not detected NADH C13-label-20 NA NA 664.1168 439153 C00004 42581 Peak was not detected NADH C13-label-21 NA NA 664.1168 439153 C00004 42581 Peak was not detected NAD+ C12 PARENT 8.968937 662.1013 662.1013 5892 C00006 71883 NAD+ C13-label-1 8.971226 663.1043 662.1013 5892 C00006 71883 NAD+ C13-label-2 8.978962 664.1088 662.1013 5892 C00006 71883 NAD+ C13-label-3 8.978923 665.1117 662.1013 5892 C00006 71883 NAD+ C13-label-4 8.970455 666.1152 662.1013 5892 C00006 71883 NAD+ C13-label-5 8.985937 667.1179 662.1013 5892 C00006 71883 NAD+ C13-label-6 8.976772 668.121 662.1013 5892 C00006 71883 NAD+ C13-label-7 8.986008 669.1255 662.1013 5892 C00006 71883 NAD+ C13-label-8 8.981339 670.1282 662.1013 5892 C00006 71883 NAD+ C13-label-9 8.976749 671.1313 662.1013 5892 C00006 71883 NAD+ C13-label-10 8.98595 672.1348 662.1013 5892 C00006 71883 NAD+ C13-label-11 8.986 673.1379 662.1013 5892 C00006 71883 NAD+ C13-label-12 8.974517 674.1416 662.1013 5892 C00006 71883 NAD+ C13-label-13 8.972188 675.1453 662.1013 5892 C00006 71883 NAD+ C13-label-14 8.971248 676.1497 662.1013 5892 C00006 71883 NAD+ C13-label-15 8.934999 677.1542 662.1013 5892 C00006 71883 NAD+ C13-label-16 NA NA 662.1013 5892 C00006 71883 Peak was not detected NAD+ C13-label-17 NA NA 662.1013 5892 C00006 71883 Peak was not detected NAD+ C13-label-18 NA NA 662.1013 5892 C00006 71883 Peak was not detected NAD+ C13-label-19 NA NA 662.1013 5892 C00006 71883 Peak was not detected NAD+ C13-label-20 NA NA 662.1013 5892 C00006 71883 Peak was not detected NAD+ C13-label-21 NA NA 662.1013 5892 C00006 71883 Peak was not detected Lactate C12 PARENT 5.136915 89.02428 89.02427 107689 C00186 37125 Lactate C13-label-1 5.166725 90.02756 89.02427 107689 C00186 37125 Lactate C13-label-2 5.17406 91.03088 89.02427 107689 C00186 37125 Lactate C13-label-3 5.172879 92.03425 89.02427 107689 C00186 37125 Pyruvate C12 PARENT 3.737639 87.00865 87.00865 1060 C00022 1584 Pyruvate C13-label-1 3.716749 88.01198 87.00865 1060 C00022 1584 Pyruvate C13-label-2 3.711448 89.01547 87.00865 1060 C00022 1584 Pyruvate C13-label-3 3.710681 90.01867 87.00865 1060 C00022 1584 L-Aspartic acid C12 PARENT 9.461459 132.0299 132.0298 5960 C0004 37126 L-Aspartic acid C13-label-1 9.450317 133.0332 132.0298 5960 C0004 37126 L-Aspartic acid C13-label-2 9.448063 134.0366 132.0298 5960 C0004 37126 L-Aspartic acid C13-label-3 9.449189 135.04 132.0298 5960 C0004 37126 L-Aspartic acid C13-label-4 9.449224 136.0432 132.0298 5960 C0004 37126 alpha-Ketoglutaric acid C12 PARENT 9.828331 145.0138 145.0138 51 C00026 37135 alpha-Ketoglutaric acid C13-label-1 9.811831 146.0172 145.0138 51 C00026 37135 alpha-Ketoglutaric acid C13-label-2 9.820998 147.0205 145.0138 51 C00026 37135 alpha-Ketoglutaric acid C13-label-3 9.827274 148.0239 145.0138 51 C00026 37135 alpha-Ketoglutaric acid C13-label-4 9.835052 149.0271 145.0138 51 C00026 37135 alpha-Ketoglutaric acid C13-label-5 9.817017 150.0307 145.0138 51 C00026 37135 Myristic acid C12 PARENT 1.47724 227.2011 227.2011 11005 C06424 36 Myristic acid C13-label-1 1.472159 228.2042 227.2011 11005 C06424 36 Myristic acid C13-label-2 1.477477 229.2077 227.2011 11005 C06424 36 Myristic acid C13-label-3 1.485 230.2113 227.2011 11005 C06424 36 Myristic acid C13-label-4 1.487052 231.2145 227.2011 11005 C06424 36 Myristic acid C13-label-5 1.474655 232.2178 227.2011 11005 C06424 36 Myristic acid C13-label-6 1.480265 233.2212 227.2011 11005 C06424 36 Myristic acid C13-label-7 1.473712 234.2246 227.2011 11005 C06424 36 Myristic acid C13-label-8 1.482336 235.2281 227.2011 11005 C06424 36 Myristic acid C13-label-9 1.488682 236.2313 227.2011 11005 C06424 36 Myristic acid C13-label-10 1.479373 237.2347 227.2011 11005 C06424 36 Myristic acid C13-label-11 1.470884 238.238 227.2011 11005 C06424 36 Myristic acid C13-label-12 1.479844 239.2417 227.2011 11005 C06424 36 Myristic acid C13-label-13 1.475094 240.2449 227.2011 11005 C06424 36 Myristic acid C13-label-14 1.467686 241.2482 227.2011 11005 C06424 36 Palmitic acid C12 PARENT 1.441455 255.2324 255.2324 985 C00249 23 Palmitic acid C13-label-1 1.443365 256.2357 255.2324 985 C00249 23 Palmitic acid C13-label-2 1.449294 257.239 255.2324 985 C00249 23 Palmitic acid C13-label-3 1.44961 258.2422 255.2324 985 C00249 23 Palmitic acid C13-label-4 1.457569 259.2456 255.2324 985 C00249 23 Palmitic acid C13-label-5 1.450182 260.249 255.2324 985 C00249 23 Palmitic acid C13-label-6 1.445012 261.2523 255.2324 985 C00249 23 Palmitic acid C13-label-7 1.453508 262.2559 255.2324 985 C00249 23 Palmitic acid C13-label-8 1.457517 263.2591 255.2324 985 C00249 23 Palmitic acid C13-label-9 1.444053 264.2625 255.2324 985 C00249 23 Palmitic acid C13-label-10 1.463353 265.2658 255.2324 985 C00249 23 Palmitic acid C13-label-11 1.438824 266.2693 255.2324 985 C00249 23 Palmitic acid C13-label-12 1.464823 267.2725 255.2324 985 C00249 23 Palmitic acid C13-label-13 1.439856 268.2762 255.2324 985 C00249 23 Palmitic acid C13-label-14 1.457293 269.2794 255.2324 985 C00249 23 Palmitic acid C13-label-15 1.460953 270.2829 255.2324 985 C00249 23 Palmitic acid C13-label-16 1.438086 271.2859 255.2324 985 C00249 23 Palmitoleic acid C12 PARENT 1.454507 253.2167 253.2167 445638 C08362 490 Palmitoleic acid C13-label-1 1.474612 254.22 253.2167 445638 C08362 490 Palmitoleic acid C13-label-2 1.469523 255.2249 253.2167 445638 C08362 490 Palmitoleic acid C13-label-3 1.56356 256.2277 253.2167 445638 C08362 490 Palmitoleic acid C13-label-4 1.462413 257.2305 253.2167 445638 C08362 490 Palmitoleic acid C13-label-5 1.467937 258.2339 253.2167 445638 C08362 490 Palmitoleic acid C13-label-6 1.45569 259.237 253.2167 445638 C08362 490 Palmitoleic acid C13-label-7 1.468838 260.2406 253.2167 445638 C08362 490 Palmitoleic acid C13-label-8 1.455543 261.2439 253.2167 445638 C08362 490 Palmitoleic acid C13-label-9 1.459154 262.2475 253.2167 445638 C08362 490 Palmitoleic acid C13-label-10 1.453102 263.2505 253.2167 445638 C08362 490 Palmitoleic acid C13-label-11 1.445062 264.2542 253.2167 445638 C08362 490 Palmitoleic acid C13-label-12 1.455243 265.2573 253.2167 445638 C08362 490 Palmitoleic acid C13-label-13 1.467592 266.2608 253.2167 445638 C08362 490 Palmitoleic acid C13-label-14 1.442924 267.2641 253.2167 445638 C08362 490 Palmitoleic acid C13-label-15 1.444743 268.2677 253.2167 445638 C08362 490 Palmitoleic acid C13-label-16 1.453612 269.2708 253.2167 445638 C08362 490 Stearic acid C12 PARENT 1.418712 283.2635 283.2635 5281 C01530 39 Stearic acid C13-label-1 1.419657 284.2668 283.2635 5281 C01530 39 Stearic acid C13-label-2 1.417617 285.2702 283.2635 5281 C01530 39 Stearic acid C13-label-3 1.427817 286.2735 283.2635 5281 C01530 39 Stearic acid C13-label-4 1.425041 287.2771 283.2635 5281 C01530 39 Stearic acid C13-label-5 1.421756 288.2802 283.2635 5281 C01530 39 Stearic acid C13-label-6 1.418701 289.2838 283.2635 5281 C01530 39 Stearic acid C13-label-7 1.43888 290.2872 283.2635 5281 C01530 39 Stearic acid C13-label-8 1.431521 291.2904 283.2635 5281 C01530 39 Stearic acid C13-label-9 1.427353 292.2941 283.2635 5281 C01530 39 Stearic acid C13-label-10 1.423468 293.2971 283.2635 5281 C01530 39 Stearic acid C13-label-11 1.427212 294.3006 283.2635 5281 C01530 39 Stearic acid C13-label-12 1.431911 295.3038 283.2635 5281 C01530 39 Stearic acid C13-label-13 1.414718 296.3071 283.2635 5281 C01530 39 Stearic acid C13-label-14 1.404401 297.3106 283.2635 5281 C01530 39 Stearic acid C13-label-15 1.44549 298.314 283.2635 5281 C01530 39 Stearic acid C13-label-16 1.397461 299.3173 283.2635 5281 C01530 39 Stearic acid C13-label-17 1.41494 300.3208 283.2635 5281 C01530 39 Stearic acid C13-label-18 1.418509 301.3241 283.2635 5281 C01530 39 Oleic acid C12 PARENT 1.465094 281.2479 281.2479 445639 C00712 437 Oleic acid C13-label-1 1.468057 282.2513 281.2479 445639 C00712 437 Oleic acid C13-label-2 1.434863 283.2551 281.2479 445639 C00712 437 Oleic acid C13-label-3 1.432199 284.2581 281.2479 445639 C00712 437 Oleic acid C13-label-4 1.439079 285.2612 281.2479 445639 C00712 437 Oleic acid C13-label-5 1.437601 286.2647 281.2479 445639 C00712 437 Oleic acid C13-label-6 1.431811 287.2682 281.2479 445639 C00712 437 Oleic acid C13-label-7 1.429072 288.2713 281.2479 445639 C00712 437 Oleic acid C13-label-8 1.429198 289.275 281.2479 445639 C00712 437 Oleic acid C13-label-9 1.446057 290.278 281.2479 445639 C00712 437 Oleic acid C13-label-10 1.431643 291.2816 281.2479 445639 C00712 437 Oleic acid C13-label-11 1.416106 292.2849 281.2479 445639 C00712 437 Oleic acid C13-label-12 1.434114 293.2884 281.2479 445639 C00712 437 Oleic acid C13-label-13 1.414707 294.2914 281.2479 445639 C00712 437 Oleic acid C13-label-14 1.432136 295.2949 281.2479 445639 C00712 437 Oleic acid C13-label-15 1.450156 296.2982 281.2479 445639 C00712 437 Oleic acid C13-label-16 1.428723 297.3014 281.2479 445639 C00712 437 Oleic acid C13-label-17 1.422533 298.305 281.2479 445639 C00712 437 Oleic acid C13-label-18 1.414746 299.3083 281.2479 445639 C00712 437 Malate C12 PARENT 10.09863 133.0139 133.0139 222656 C00149 37105 Malate C13-label-1 10.09812 134.0172 133.0139 222656 C00149 37105 Malate C13-label-2 10.09378 135.0206 133.0139 222656 C00149 37105 Malate C13-label-3 10.09492 136.0239 133.0139 222656 C00149 37105 Malate C13-label-4 10.09606 137.0273 133.0139 222656 C00149 37105 L-Glutamine C12 PARENT 9.034851 145.0615 145.0615 5961 C00064 37346 L-Glutamine C13-label-1 9.037807 146.0648 145.0615 5961 C00064 37346 L-Glutamine C13-label-2 9.044527 147.0683 145.0615 5961 C00064 37346 L-Glutamine C13-label-3 9.037793 148.0716 145.0615 5961 C00064 37346 L-Glutamine C13-label-4 9.042262 149.0749 145.0615 5961 C00064 37346 L-Glutamine C13-label-5 9.0369 150.0782 145.0615 33032 C00025 37101 L-Glutamate C12 PARENT 9.268821 146.0455 146.0455 33032 C00025 37101 L-Glutamate C13-label-1 9.25025 147.0489 146.0455 33032 C00025 37101 L-Glutamate C13-label-2 9.269276 148.0522 146.0455 33032 C00025 37101 L-Glutamate C13-label-3 9.269175 149.0555 146.0455 33032 C00025 37101 L-Glutamate C13-label-4 9.259155 150.0589 146.0455 33032 C00025 37101 L-Glutamate C13-label-5 9.258841 151.0621 146.0455 33032 C00025 37101 ATP C12 PARENT 10.1107 505.9872 505.9872 5957 C00002 37298 ATP C13-label-1 10.1106 506.9902 505.9872 5957 C00002 37298 ATP C13-label-2 10.13572 507.9933 505.9872 5957 C00002 37298 ATP C13-label-3 10.1262 508.9971 505.9872 5957 C00002 37298 ATP C13-label-4 10.1308 510.0005 505.9872 5957 C00002 37298 ATP C13-label-5 10.12885 511.0039 505.9872 5957 C00002 37298 ATP C13-label-6 10.12645 512.007 505.9872 5957 C00002 37298 ATP C13-label-7 10.12252 513.0101 505.9872 5957 C00002 37298 ATP C13-label-8 10.12116 514.0132 505.9872 5957 C00002 37298 ATP C13-label-9 10.10441 515.0165 505.9872 5957 C00002 37298 ATP C13-label-10 10.20656 516.0197 505.9872 5957 C00002 37298 ADP C12 PARENT 9.557659 426.0212 426.0212 6022 C00008 37737 ADP C13-label-1 9.55547 427.0246 426.0212 6022 C00008 37737 ADP C13-label-2 9.558667 428.0269 426.0212 6022 C00008 37737 ADP C13-label-3 9.570393 429.0312 426.0212 6022 C00008 37737 ADP C13-label-4 9.555714 430.0344 426.0212 6022 C00008 37737 ADP C13-label-5 9.574678 431.0379 426.0212 6022 C00008 37737 ADP C13-label-6 9.576967 432.0411 426.0212 6022 C00008 37737 ADP C13-label-7 9.559947 433.0444 426.0212 6022 C00008 37737 ADP C13-label-8 9.578681 434.0473 426.0212 6022 C00008 37737 ADP C13-label-9 9.763917 435.0502 426.0212 6022 C00008 37737 ADP C13-label-10 9.502633 436.0538 426.0212 6022 C00008 37737 AMP C12 PARENT 8.855497 346.0547 346.0547 6083 C00020 37043 AMP C13-label-1 8.853203 347.0585 346.0547 6083 C00020 37043 AMP C13-label-2 8.861305 348.0613 346.0547 6083 C00020 37043 AMP C13-label-3 8.854492 349.0649 346.0547 6083 C00020 37043 AMP C13-label-4 8.886569 350.0685 346.0547 6083 C00020 37043 AMP C13-label-5 8.875058 351.0716 346.0547 6083 C00020 37043 AMP C13-label-6 8.882001 352.075 346.0547 6083 C00020 37043 AMP C13-label-7 8.859097 353.0782 346.0547 6083 C00020 37043 AMP C13-label-8 8.882108 354.0819 346.0547 6083 C00020 37043 AMP C13-label-9 NA NA 346.0547 6083 C00020 37043 Peak was not detected AMP C13-label-10 NA NA 346.0547 6083 C00020 37043 Peak was not detected METABOLITES_END #END