#METABOLOMICS WORKBENCH dmukha_20240717_144647 DATATRACK_ID:5015 STUDY_ID:ST003367 ANALYSIS_ID:AN005518 PROJECT_ID:PR001941 VERSION 1 CREATED_ON August 2, 2024, 11:25 am #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:PROJECT_COMMENTS Project PR001941 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 Intracellular and medium metabolomics for BT-474 cells treated with a range of ST:STUDY_TITLE C75 concentrations for 24 h ST:STUDY_TYPE Intracellular metabolomics, medium metabolomics ST:STUDY_SUMMARY Intracellular and medium metabolomics for BT-474 cells treated with a range of ST:STUDY_SUMMARY C75 concentrations 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 +12154956903 ST:NUM_GROUPS 15 ST:TOTAL_SUBJECTS 45 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 #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:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-Blank.mzML SUBJECT_SAMPLE_FACTORS - 02 DMEM/F12 no adds Sample source:NA | Sample Type:QC | Drug Treatment:NA RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-DMEM_F12 no adds.mzML SUBJECT_SAMPLE_FACTORS - 03 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-Blank (2).mzML SUBJECT_SAMPLE_FACTORS - 04 C75 0 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 0 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 05 C75 1 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 1 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 06 C75 5 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 5 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 07 C75 15 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:15 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 15 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 08 C75 20 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 20 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 09 C75 40 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 40 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 10 C75 100 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:100 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 100 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 11 C75 0 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 0 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 12 C75 1 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 1 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 13 C75 5 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 5 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 14 C75 15 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:15 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 15 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 15 C75 20 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 20 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 16 C75 40 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 40 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 17 C75 100 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:100 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 100 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 18 C75 0 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 0 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 19 C75 1 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 1 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 20 C75 5 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 5 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 21 C75 15 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:15 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 15 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 22 C75 20 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 20 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 23 C75 40 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 40 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 24 C75 100 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:100 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 100 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 25 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-Blank (3).mzML SUBJECT_SAMPLE_FACTORS - 26 C75 0 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 0 uM med.mzML SUBJECT_SAMPLE_FACTORS - 27 C75 1 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 1 uM med.mzML SUBJECT_SAMPLE_FACTORS - 28 C75 5 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 5 uM med.mzML SUBJECT_SAMPLE_FACTORS - 29 C75 15 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:15 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 15 uM med.mzML SUBJECT_SAMPLE_FACTORS - 30 Bottle med Sample source:NA | Sample Type:Medium | Drug Treatment:NA RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-Bottle med.mzML SUBJECT_SAMPLE_FACTORS - 31 C75 20 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 20 uM med.mzML SUBJECT_SAMPLE_FACTORS - 32 C75 40 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:40 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 40 uM med.mzML SUBJECT_SAMPLE_FACTORS - 33 C75 100 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:100 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 100 uM med.mzML SUBJECT_SAMPLE_FACTORS - 34 C75 0 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 0 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 35 C75 1 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 1 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 36 C75 5 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 5 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 37 C75 15 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:15 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 15 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 38 Bottle med Sample source:NA | Sample Type:Medium | Drug Treatment:NA RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-Bottle med (2).mzML SUBJECT_SAMPLE_FACTORS - 39 C75 20 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 20 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 40 C75 40 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:40 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 40 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 41 C75 100 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:100 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 100 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 42 C75 0 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 0 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 43 C75 1 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 1 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 44 C75 5 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 5 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 45 C75 15 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 15 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 46 Bottle med Sample source:NA | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-Bottle med (3).mzML SUBJECT_SAMPLE_FACTORS - 47 C75 20 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 20 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 48 C75 40 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 40 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 49 C75 100 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 100 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 50 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-Blank (4).mzML SUBJECT_SAMPLE_FACTORS - 51 DMEM/F12 no adds Sample source:NA | Sample Type:QC | Drug Treatment:NA RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-DMEM_F12 no adds (2).mzML SUBJECT_SAMPLE_FACTORS - 52 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-Blank (5).mzML #COLLECTION CO:COLLECTION_SUMMARY For medium metabolites, 100 µl of medium was mixed with 400 µl of 100% CO:COLLECTION_SUMMARY methanol (80% final). For intracellular metabolite samples, the medium was CO:COLLECTION_SUMMARY aspirated, and cells were washed with PBS volume matching the volume of the CO:COLLECTION_SUMMARY medium. Metabolites were extracted with ice-cold 80% methanol. The volume of the CO:COLLECTION_SUMMARY solvent was 500 µl per 6-cm Petri dish (scaled according to the ratio of CO:COLLECTION_SUMMARY surface areas for other cell containers). After adding the methanol solution, CO:COLLECTION_SUMMARY cells were scraped from the plates, and all the content was transferred to CO:COLLECTION_SUMMARY Eppendorf tubes. CO:COLLECTION_PROTOCOL_FILENAME DM_metabolomics_samples.txt CO:SAMPLE_TYPE Breast cancer cells CO:COLLECTION_METHOD 80% methanol extraction 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 10% dialyzed FBS and treated TR:TREATMENT_SUMMARY with various drug concentrations. TR:TREATMENT_COMPOUND C75 TR:TREATMENT_DOSEDURATION 24 h TR:TREATMENT_VEHICLE DMSO TR:CELL_GROWTH_CONTAINER 6-cm Petri dishes TR:CELL_MEDIA RPMI-1640 TR:CELL_ENVIR_COND 37C, 5% CO2 TR:CELL_PCT_CONFLUENCE ~70% TR:CELL_MEDIA_LASTCHANGED 24 h before collection #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Intracellular metabolites were extracted with ice-cold 80% methanol, and medium SP:SAMPLEPREP_SUMMARY samples were extracted with 100% methanol. The samples were centrifuged at SP:SAMPLEPREP_SUMMARY 18,000 g 4C for 20 min. After transferring the supernatant to new tubes, SP:SAMPLEPREP_SUMMARY centrifugation was repeated with the same parameters. SP:SAMPLEPREP_PROTOCOL_FILENAME DM_metabolomics_samples.txt SP:PROCESSING_STORAGE_CONDITIONS 4℃ SP:EXTRACTION_METHOD 80% methanol 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 and medium metabolites #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Shimadzu 20AD CH:COLUMN_NAME Merck SeQuant ZIC-pHILIC (150 x 2.1mm,5um) CH:SOLVENT_A 100% Water; 0.01% ammonium hydroxide; 20 mM ammonium bicarbonate CH:SOLVENT_B 100% Acetonitrile CH:FLOW_GRADIENT 0-12.5 min, 80-30% B; 12.5-15 min, 30% B; 15-15.2 min, 30-80% B; 15.2-22.5 min, CH:FLOW_GRADIENT 80% B CH:FLOW_RATE 0-20 min, 0.2 ml/min; 20-21 min 0.2-0.3 ml/min; 21-22 min, 0.3 ml/min; 22-22.1 CH:FLOW_RATE min, 0.2 ml/min; 22.1-22.5 min, 0.2 ml/min CH:COLUMN_TEMPERATURE 40 CH:METHODS_FILENAME DM_metabolomics_samples.txt CH:COLUMN_PRESSURE 900-3000 psi CH:INJECTION_TEMPERATURE 4 CH:SAMPLE_INJECTION 1-5 ul #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Schug's Lab AN:OPERATOR_NAME Dzmitry Mukha, Ph.D. AN:DETECTOR_TYPE High Energy Dynode (HED) and High-Capacity CEM (Continuous Electron Multiplier) AN:SOFTWARE_VERSION SCIEX Analyst 1.7.3 AN:ACQUISITION_DATE 2023/01/25 AN:ANALYSIS_PROTOCOL_FILE DM_metabolomics_samples.txt AN:DATA_FORMAT .WIFF #MS MS:INSTRUMENT_NAME ABI Sciex 5500 QTrap MS:INSTRUMENT_TYPE QTRAP MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS SCIEX Analyst 1.7.3 MS:CAPILLARY_TEMPERATURE 500 °C MS:CAPILLARY_VOLTAGE -4500 MS:DRY_GAS_FLOW 70 MS:DRY_GAS_TEMP 500 °C MS:ION_SOURCE_TEMPERATURE 500 °C MS:ION_SPRAY_VOLTAGE -4500 MS:MASS_ACCURACY UNIT MS:SOURCE_TEMPERATURE 500 °C MS:SPRAY_VOLTAGE -4500 MS:DATAFORMAT .WIFF #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Counts per second (cps) MS_METABOLITE_DATA_START Samples 01 Blank 02 DMEM/F12 no adds 03 Blank 04 C75 0 uM cells 05 C75 1 uM cells 06 C75 5 uM cells 07 C75 15 uM cells 08 C75 20 uM cells 09 C75 40 uM cells 10 C75 100 uM cells 11 C75 0 uM cells 12 C75 1 uM cells 13 C75 5 uM cells 14 C75 15 uM cells 15 C75 20 uM cells 16 C75 40 uM cells 17 C75 100 uM cells 18 C75 0 uM cells 19 C75 1 uM cells 20 C75 5 uM cells 21 C75 15 uM cells 22 C75 20 uM cells 23 C75 40 uM cells 24 C75 100 uM cells 25 Blank 26 C75 0 uM med 27 C75 1 uM med 28 C75 5 uM med 29 C75 15 uM med 30 Bottle med 31 C75 20 uM med 32 C75 40 uM med 33 C75 100 uM med 34 C75 0 uM med 35 C75 1 uM med 36 C75 5 uM med 37 C75 15 uM med 38 Bottle med 39 C75 20 uM med 40 C75 40 uM med 41 C75 100 uM med 42 C75 0 uM med 43 C75 1 uM med 44 C75 5 uM med 45 C75 15 uM med 46 Bottle med 47 C75 20 uM med 48 C75 40 uM med 49 C75 100 uM med 50 Blank 51 DMEM/F12 no adds 52 Blank Factors Sample source:NA | Sample Type:Blank | Drug Treatment:NA Sample source:NA | Sample Type:QC | Drug Treatment:NA Sample source:NA | Sample Type:Blank | Drug Treatment:NA Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:15 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:100 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:15 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:100 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:15 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:100 uM C75 Sample source:NA | Sample Type:Blank | Drug Treatment:NA Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:15 uM C75 Sample source:NA | Sample Type:Medium | Drug Treatment:NA Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:40 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:100 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:15 uM C75 Sample source:NA | Sample Type:Medium | Drug Treatment:NA Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:40 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:100 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control Sample source:NA | Sample Type:Medium | Drug Treatment:Control Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control Sample source:NA | Sample Type:Blank | Drug Treatment:NA Sample source:NA | Sample Type:QC | Drug Treatment:NA Sample source:NA | Sample Type:Blank | Drug Treatment:NA Formic PARENT 425690.2157 4427853.601 375048.4152 689937.8418 1630255.829 890026.1651 1766525.58 1392672.907 483778.3796 932468.4375 521543.2512 215593.7489 507268.8136 2312841.037 524793.0588 4434211.416 559441.0512 934643.8454 604211.0684 1801850.897 740526.127 2337578.23 1196105.33 1340622.826 430978.6371 2315409.418 2182244.039 2421990.724 1947438.009 1859645.718 2069732.873 2101194.674 2380976.605 2806994.117 2815550.868 1554914.403 2828733.885 2284047.33 2531349.493 2318953.162 2462996.523 1835625.099 2080883.861 1849396.953 2682968.326 2213940.494 2798986.111 3547139.826 2633191.426 476100.4055 4549191.078 552509.9108 Acetic PAR 2636694.815 2853154.647 2116281.186 3777345.354 7970730.142 3180838.11 6312374.022 6049251.161 6241078.278 6701216.173 6533168.169 4909306.28 6797371.918 3960136.178 8368019.191 5362629.395 7859786.344 6530955.826 7015399.321 6758170.588 6301051.457 4364761.973 6718381.366 9106750.439 2501548.973 1023122.736 1221724.729 1030913.43 1051891.594 1010521.589 725496.175 709302.7535 753856.7816 1020642.085 890604.0994 1039212.127 1235009.904 1159877.044 850823.2167 1008523.102 719063.8007 699449.8577 807786.0517 779514.2263 1129168.037 631825.5888 970002.4847 652788.4113 640263.844 3660041.881 2814149.072 3554779.235 Propionic PARENT 20461.08956 53932.96075 74740.5167 2198339.81 6284863.847 5483699.984 5618795.69 3622616.225 5692402.85 5252229.965 5949707.057 6186187.048 6354552.213 3424447.051 6510393.866 3683018.34 6566633.723 5888248.196 3653394.489 5426507.856 3188301.626 5545390.707 3335987.755 6447903.497 51779.02983 43260.07224 826836.4121 374006.6238 35392.79999 41901.4574 62583.97614 647691.0024 769050.7523 398893.1784 1003442.139 35567.7588 853453.4537 28074.61788 49609.97326 74216.4873 39307.01478 328706.8917 761801.1401 650487.2784 895630.931 43733.67766 777079.5434 51463.02266 588856.2317 30492.72305 128371.7171 19508.5695 Pyruvic 32 33414.7803 4504350.878 24337.71897 2619237.2 2907886.284 2520670.124 3307808.837 3071775.992 3167041.213 2966796.085 2412425.237 2991326.109 2935257.822 3040220.56 3199914.051 3096128.774 2912855.903 2753490.365 2791652.454 2736014.377 2938701.697 2993870.148 2743116.778 2743038.599 23739.77876 565175.5356 643195.9739 612158.2986 586890.5529 7865.444523 653175.0707 562695.8637 520020.6885 628885.9902 596367.1835 667276.5627 595403.7502 12608.20577 606861.5475 605293.4811 487063.9514 558149.9769 612075.9348 580727.6096 562147.56 12269.25984 614260.4499 525265.4992 511997.6469 44002.25288 4630638.14 26634.34442 Alanine NEG PAR 3140.287032 1021153.239 5998.967409 17091735.21 17610870.78 18539841 20249076.66 19552287.36 19189709.85 19023072.28 18081757.8 18637644.06 19900941.08 21668338.33 19655619.57 19919081.33 21600981.56 18591418.6 20639489.88 20130227.96 20108796.87 21015925.29 18679219.8 19784226.13 2001.186656 1288282.009 1547497.24 1433367.462 1321381.414 398971.7307 1430577.062 1275707.258 1251659.469 1464735.059 1472221.55 1377526.64 1341301.482 292986.6364 1382615.071 1360503.556 1158324.181 1279218.163 1395073.113 1419213.418 1389070.768 340911.8125 1409274.296 1261752.491 1227007.056 4643.337836 1127276.947 10778.74324 Butyric PAR 153273.8478 22352.46105 19191.47644 10875.83314 9480.856952 15600.78792 95826.04797 109560.9396 91469.23369 121055.3912 93516.95792 105651.523 93038.56656 111131.5603 106230.2687 109484.2015 102595.6891 105521.1885 93161.18335 95384.57384 94157.64833 109956.1503 107423.9418 99730.18325 96123.84256 109093.5282 78255.30086 94847.26672 94648.98957 93644.54716 101490.9842 68846.0965 Lactic 87 15681.69724 1004.824588 10963.47246 1385401.263 1707796.016 1401319.356 1875153.052 1678890.188 1701469.618 1633883.335 1379045.756 1629382.833 1599804.333 1750160.149 1734999.224 1624820.883 1763584.094 1478066.106 1536580.718 1529296.328 1614990.884 1625796.477 1454892.275 1431870.377 14493.44337 905851.6614 993218.4631 965786.8605 1009995.355 40562.79784 1004347.358 988236.3181 1034467.21 957197.1793 960420.1444 993036.9569 936505.2266 24761.27363 946974.2522 1010571.181 958406.2332 898862.162 933050.9354 967141.3518 935901.1722 28332.04444 946976.0793 914316.6466 1013697.989 8792.937967 1755.404002 9273.977373 Lactic 71 3770.617236 2148304.371 2558613.018 2110324.463 2905803.802 2548662.536 2513643.23 2514867.284 2094182.777 2435423.647 2408330.938 2630235.775 2509027.761 2411327.222 2624511.068 2128515.778 2348419.965 2278421.815 2303221.371 2427220.568 2219100.369 2211228.18 987.6758276 1297976.9 1471579.652 1400521.99 1440062.51 44752.64248 1500040.044 1429778.338 1582114.625 1374127.607 1386042.4 1520006.633 1334046.583 9478.058426 1340735.621 1518612.118 1460403.311 1269084.853 1392364.477 1366089.413 1378517.888 18859.31769 1462828.598 1311497.078 1534763.106 3077.000672 1093.727317 Malonic 59 32044.2822 19543.77219 96245.53651 73960.76664 170208.4234 71580.40499 44387.94698 81258.05346 243479.4832 54055.07742 215412.4746 114441.8437 84166.61954 70945.4452 105906.2217 91747.57714 156159.3334 103678.1125 54671.00316 52461.13425 65392.88938 41361.18378 97927.61872 119360.5442 24506.49654 67818.15042 36891.60095 33742.15069 53144.08911 50875.0281 33227.23747 33299.98471 66946.06103 24459.23008 43809.0343 25504.92232 39572.12853 46852.81072 23828.99098 54469.26816 40738.35956 43620.74571 45620.09476 47502.45427 95895.82267 29904.93042 38419.53013 49133.01435 57180.96561 20181.23482 26024.75734 44472.69564 Fumaric 71 19828.49515 39631.3645 42149.20032 6774148.526 5678979.741 5854618.349 6938321.532 6616003.586 5921855.795 5588918.413 5733942.612 5200587.257 5809208.29 6900835.458 5748304.07 5327062.489 6064381.429 5867972.307 6255743.761 6091696.959 6200999.945 5945006.928 5619535.026 5856579.684 25251.42457 100332.4839 90971.90704 89299.30586 101681.3149 57357.49743 41089.58229 88482.82918 82624.59408 64532.07598 105881.9615 81994.06077 94733.46368 47189.90289 90143.23753 96525.36395 92294.78984 158904.2739 110741.5822 75857.44358 108089.0756 44443.24076 74617.42374 82988.70649 115927.5556 15099.44483 34097.26436 22809.72277 Succinic 73 15856.81476 104478.2699 25819.54491 3034588.496 3525138.051 3297097.894 4892113.904 2824192.893 2816166.91 5002581.922 3760310.017 4015923.32 3718196.523 4565799.865 2922986.052 2790799.05 6231991.428 3606387.297 3460232.254 3261665.72 4304910.904 3193483.838 2789228.016 5193185.807 54635.36582 243316.5724 219948.4738 231596.8087 249684.5647 262992.9582 274256.4542 251043.6252 284358.3654 233106.9153 236501.5089 231410.603 241083.4822 203756.3146 217718.4711 209497.3782 252436.4904 263812.5899 254960.4762 247725.4261 236468.1155 208807.1176 306357.0585 237552.677 248131.3602 32765.136 127713.2454 96191.28943 Succinic 99 15919.39889 12956.0318 14977.15362 366965.275 424174.0097 391257.4814 576757.8108 319346.0323 326550.1617 556556.917 447168.2382 454248.2256 448525.5166 531342.281 344399.6817 339270.5475 731493.2467 429097.4043 412823.2515 373685.8787 513642.4351 347912.1208 307822.3324 622617.5241 16117.94943 38915.76302 32192.06233 34299.28948 37046.09124 32333.42502 37611.95646 44720.79289 38203.72117 21717.35786 35606.50383 48477.89888 28740.62379 27723.57981 28868.92114 31964.6284 32657.77211 31137.50388 37179.55733 27088.96688 45931.27811 20194.53107 39863.13605 34020.96005 32074.56452 15309.73695 24175.95701 23221.60991 Cysteine PARENT 45162.09081 4043.522199 4939.388084 127333.3516 109795.4188 146499.293 195684.043 227382.0751 151301.3369 94940.28022 334534.3123 602694.6318 246198.7196 123914.4167 294242.7884 160449.7087 202959.9287 564271.8668 200117.2902 241658.808 171872.3548 260152.9535 223507.9995 230393.4084 12613.17236 157093.0605 1053.887836 2022.530478 3714.85271 6370.059363 76583.78407 12315.61977 18108.05231 2532.583332 9261.496286 9633.65068 10473.93857 7446.33694 48586.01266 42201.78906 39077.51254 8887.834257 59001.14683 12083.36669 19514.36308 28898.12686 32105.35673 167057.5314 3572.368247 30489.75878 15296.41223 22161.80361 Taurine 80 1756.350908 63269.4989 4577.714337 38220964.72 36056696.2 37815327.1 38971895.22 38774188.38 40124104.72 38526528.3 34977714.98 36440013.58 38708626.21 39485022.23 40321025.48 37931796.81 40082699.12 37400969.83 39622347.73 40191097.85 40387392.83 39700942.84 38806742.49 38738417.54 5988.142222 375404.5339 394977.8769 373886.8007 366471.7367 196779.5348 410760.2789 432301.2557 398710.434 466324.3213 404661.0682 428961.1582 381682.3939 206716.8947 378552.557 380159.7587 340323.2176 388014.3869 410555.491 378357.8745 418463.6792 185888.2354 431955.4956 380796.5626 385164.7227 2548.18373 71765.35442 2099.535306 Oxaloacetic 87 2669.148703 697.0155509 358.2972547 177728.2983 107164.6945 161516.0013 233539.4103 189464.373 179610.946 166968.4201 168120.1948 203769.2621 171016.0419 214350.1655 193649.5829 158731.3849 109387.7521 186172.378 169784.4167 181109.5663 195751.6562 199380.8896 71346.39602 182951.2366 845.6008298 22284.24376 15059.96019 7957.050991 19166.84796 2074.974612 20745.75007 20375.76536 18599.05239 8042.043497 15067.52098 9455.660543 7521.542501 862.877044 9718.826582 9655.488557 11187.04774 7333.60217 6864.949544 13345.94473 4548.398795 983.4703451 4776.774392 6175.432651 13037.34571 3546.398876 694.7599766 1347.157073 Asparagine 113 1766.411848 1790745.65 5300.626511 25529542.72 28191834.7 25911767.92 30089630.34 27631354.82 26438712.34 25034795.33 24402507.83 26750155.35 26734040.84 27693564.35 26171898.73 26150658.95 26767786.29 24754518.45 26158522.77 25250385.58 27189835.81 26375644.82 25878202.65 23156859.63 4689.943213 9361758.563 10058959.61 9944140.742 9832362.671 10438457.76 9554658.968 9809641.767 10061314.21 9971725.692 10136730.8 9948914.105 9938620.235 10449793.07 9737562.641 9679070.983 9770229.958 9941901.313 9684369.167 9967555.895 9756993.596 10291563.46 9916288.352 9763906.798 9466790.009 4298.595774 1862945.35 2907.967271 Aspartic 88 6454.257489 8188455.255 6327.727419 73357536.82 78073947.9 75606346.47 81706648.8 76630980.14 74522111.85 71011398.9 74029934.34 82391176.8 78980274.18 83335910.38 79662659.27 81661344.82 73213713.79 78278221.73 80430324.42 75382146.44 80972242.6 80419451.89 70984193.03 70457284.39 6273.211881 30160995.67 32929718.96 30100066.2 31940042.69 34308559.54 29832633.44 30989121.35 31621947.23 30971657.16 34468377.02 30636079.91 31620528.18 31126996.32 30669835.19 31861598.46 29855136.87 30172994.98 30830704 30677862.4 32735591.4 30768589.62 31849185.54 31545367.9 28081452.26 15913.12 9468323.456 5353.345564 Aspartic 115 2649.222457 1913659.622 1103.720291 19041810.91 20788695.32 20050571.06 22733127.2 20703509.17 20552943.96 19404222.92 19935432 21768616 20937494.01 22583893.86 21392772.66 21323875.76 19125487.67 21856120.27 20898773.8 20327366.97 21654461.36 22041297.1 18841665.04 18360456.23 843.2229891 7319401.044 8193844.104 7830445.159 7524821.005 8095966.927 8220868.452 7701414.435 7760449.524 7856205.638 8547106.287 7842672.126 7955066.106 7555983.522 7533963.01 8121223.318 7474887.466 7291678.867 7533475.97 7796716.112 7435147.054 7429658.559 8529743.779 7784781.136 6572265.416 1969.604945 2258005.442 2290.788144 Malic 115 117425.7146 193558.6059 155940.3851 75515093.22 65956641.6 66836813.23 76206392.86 71225500.1 65169708.65 63306284.8 63575558.95 57927498.99 66867706.73 73693488.27 64510853.08 59324037.4 65859161.19 63077341.17 67987620.37 66149370.52 69892362 65130394.02 61401137.51 66404850.72 56948.03283 1376825.509 1469106.675 1273282.961 1151180.907 628719.495 1242309.622 1310108.502 1244760.25 1377378.492 1281304.409 1612170.642 1160765.491 786287.9561 1302157.578 1098935.504 1294631.135 1286950.329 1189029.466 1411785.604 1124632.252 877442.9523 1180476.06 1250350.098 1524145.913 128928.0195 127485.0967 81472.39835 Malic 71 29724.65597 70512.57175 64907.6291 30037924.24 25568649.79 26336551.88 29683139.43 27941703.29 25507520.47 24261348.12 24544424.61 22469358.43 25479875.27 28845374.12 25756820.07 22995860.12 25803501.68 24535720.31 26377715.74 25598510.66 26964101.08 24892481.63 23630330.72 25571850.76 46263.26995 425879.0533 590313.4452 491821.9837 452334.4573 236671.8102 472752.1164 490189.9697 455617.1521 487621.4033 420270.9756 483800.7556 469925.7897 259011.7483 430906.5567 509667.7048 387815.1894 485430.0273 450349.4241 446139.7525 412485.5807 287552.0877 473179.9877 361528.5055 550608.4501 34685.22713 83964.51146 60473.1882 Ketoglutaric 101 268750.8166 215007.8958 161755.8611 14505927.91 12564001.56 11397000.9 14779059.86 13771809.09 14344894.6 15235339.94 13558806.56 12688367.54 12897969.46 15009229.62 14408139.54 14050234.31 14837743.71 13741524.46 15814080.21 13893907.34 15673497.91 14098831.43 14436427.3 15636009.41 712664.7125 1264533.608 1332073.778 1487337.638 1684541.328 516369.4064 1151758.412 1427621.012 1068334.16 1131132.101 986786.2432 1148681.26 1090604.546 622774.7716 1591495.388 1563616.966 1044938.173 1222051.182 1066410.031 1547103.603 1194104.241 770939.4644 1193185.582 825978.4529 1483434.853 190898.5239 200464.266 162054.2121 Ketoglutaric 57 24159.27502 8540.972237 77064.03573 3180248.869 2896558.423 2850744.905 3196064.121 2760614.489 3271283.898 3093433.886 3013896.182 2902037.897 2937168.586 2387386.07 2234694.518 3157588.674 3564863.566 3350944.145 2917576.628 3244338.211 3434220.364 3181731.258 3219720.503 3671369.243 121686.8483 48946.81098 86832.10084 119042.8247 49895.4172 131380.9942 143374.4346 38810.26434 238583.763 110186.9395 44691.37523 97779.56271 119539.149 120084.3809 187505.1156 100708.8729 20383.60706 61723.83711 147121.462 46453.48178 82428.56636 13482.0793 65494.98086 281280.7047 160143.0918 Glutamic acid 102 14079.41743 10804873.21 8579.802447 160451428.9 165227825.3 157623775.3 181123313.7 168146200.3 165595654.4 166663114.4 166499367.3 170886121.3 166606991.1 176625466.9 175137762.7 165754002.7 162539676.4 167453830.4 171808251.8 169481208.9 174274727.1 175488483.4 163374605.1 165415368.5 23656.16965 45356603.25 47899460.52 44164688.55 43030646.31 37263808.45 44931457.04 43161249.73 43988006.42 47276655.47 45938870.54 42539391.94 43132896.97 40083087.11 40769854.33 46963167.71 40572791.52 45680483.37 42703797.89 44363278.96 42252001.64 38674751.14 40694766.07 42547333.82 47155873.27 11376.76455 11491089.12 18628.58134 Glutamic acid 128 2883.130701 5686376.739 978.4942345 63685070.71 66243957.6 60430247.05 71679209.18 66253444.32 62910433.8 63195082.61 61298912.65 67180287.95 64935145.45 70594135.16 68604956.08 65422282.54 62141177.36 66384149.76 65689327.32 65439891.41 69224506.52 69134362.28 61095020.8 63482067.8 1768.394535 14467688.88 15721033.68 13547986.03 14966508.49 11834950.78 14671617.46 14574029.63 15114395.01 15408591.36 15555875.51 15217352.44 14391658.03 12830775.12 14092381.48 15701395.35 12980881.02 13618397.45 14260177.55 13826685.92 14000060.31 11875286.96 14138187.63 13557263.24 15076277.14 3743.527672 5503809.348 1993.936872 Phenylalanine 147 1374.342122 21128646.07 995.6605173 13315669.3 17893478.03 12985837.58 19935802.24 14852259.17 15026710.53 16005967.07 13293306.14 17366956.56 15033355.84 17174628.64 15419705.16 14789643.5 14814780.93 13962278.56 13637730.63 13713889.09 16671878.12 15365685.13 13565250.46 13263849.24 2257.025294 9771217.377 10032978.62 9855615.901 9695187.013 11494148.33 10037212.27 9777004.464 9900876.315 10130611.59 10514672.14 10101909.49 9757222.141 11443888.29 9503110.068 9828391.633 9724490.145 10065744.6 9999107.783 9805469.507 9568311.558 10890936.49 9662219.381 9879288.671 9796642.278 4211.07128 20461836.67 948.127403 Phenylalanine 72 9066959.291 5446662.644 7192181.616 5332266.906 8303793.112 5970715.778 6194379.079 6585975.074 5418990.598 7093887.751 6205155.568 7065863.949 6316407.368 6133712.569 6114822.62 5695069.516 5624931.491 5494402.194 6757670.461 6182660.369 5460874.411 5294030.014 3941754.466 4130790.746 3902557.477 3867644.715 4687550.32 3980555.601 4032127.221 4067102.488 4010342.78 4244830.095 4011742.635 3937587.797 4610913.686 3894942.408 3880590.871 3952819.084 4030587.868 4005193.748 3962696.996 3908877.487 4415504.763 3903648.776 3952339.097 3833468.533 1534.219172 8785123.704 808.4087189 Uric 124 768.4097007 2570.008359 1126.232159 80298.63584 98434.82127 46969.47185 116997.7948 68743.67972 55727.56101 76060.11133 63730.078 81384.41345 57243.99666 100940.5344 57021.23513 56305.4309 74727.53443 41349.67941 55704.69331 50008.07512 68884.09889 49652.93945 45099.69374 106263.4998 1462.891294 188122.3823 223819.7412 195474.4038 211951.699 171382.7861 158224.0034 177278.959 172635.4289 153232.2209 223832.5288 164130.8032 222497.3578 167600.6066 157323.1866 190593.1711 171601.7986 163451.4056 166029.3862 190456.3925 212064.1366 152881.0584 173472.1109 172765.1914 172568.8125 1316.679596 1846.926664 2030.413254 Uric 96 25890.2463 43505.60982 23940.64418 38720.41939 20142.40897 21003.53952 28946.93312 18308.77946 25756.81874 19905.73234 44003.7017 24124.54753 19797.54061 25490.54897 17163.58815 25584.01371 15789.95604 27919.6685 17205.21093 13778.09523 34138.52455 64012.27084 81983.18785 73400.65512 83398.20178 68373.31025 70454.59956 72524.14468 61007.49041 57942.18114 85357.26307 67672.10455 86548.72347 59376.66562 65153.20861 71520.59958 62280.29648 56393.10605 66733.55419 73191.89328 82951.88659 54603.18707 56807.19161 61749.50319 64127.05667 Arginine 131 214684.2332 54145713.88 151861.3947 38434047.85 69518340.72 33507821.33 76104788.39 44499690.44 52033984.3 62626200.72 39898218.43 64193400.45 46787887.63 57214818.56 51616631.05 51293620.39 52770764.36 45622644.55 37323527.83 37117198.37 56765523.6 48181584.73 44015346.63 39601102.12 129107.2016 69812184.56 72375054.66 69667116.83 70166615.72 71895260.71 69460131.4 69029867.55 69145848.58 71542075.11 73517220.7 70594153.99 70359568.43 71796876.75 68856074.27 69482758.14 67967273.58 69467689.78 69248126.86 69699761.52 69648852.48 69190345.83 68552596.75 68305658.24 68567889.62 243797.1213 54321437.85 112199.1216 Arginine 156 13820.86949 3383892.777 4949.878842 2380827.096 4461815.217 2053110.876 4852583.067 2768878.756 3233404.28 3904749.63 2459905.592 4035341.268 2888647.235 3565025.057 3227687.156 3193725.744 3294093.901 2778165.431 2277913.388 2280027.381 3558639.171 2971532.896 2706822.698 2467638.662 5521.235212 4421802.328 4623923.066 4404198.024 4460906.481 4569427.017 4393063.045 4388577.879 4382438.39 4497402.758 4669013.358 4432274.077 4412306.011 4537604.692 4388574.351 4422452.61 4310367.667 4417546.323 4407899.359 4423113.665 4402429.282 4358401.391 4341996.144 4298105.485 4309672.37 12934.70637 3368686.203 5584.232515 Citrulline 131 2347.312014 12236.18293 2500.809587 78960.31194 99393.6652 57579.91901 78167.78803 74423.03083 65992.58369 96365.02567 64920.90428 88157.66799 68109.85041 86385.31448 83812.8891 71871.28213 93126.39894 70071.56798 64509.63035 66006.78228 89590.85131 74591.33992 67134.3404 80540.36128 3142.204069 61180.081 67468.40904 58479.28596 66980.86938 60963.42788 64558.0422 62082.41034 68513.50453 56720.29316 60701.57659 62022.7195 62452.6037 67198.5709 59951.48763 62246.15169 55100.12721 69791.84178 62894.31851 61064.87591 68109.965 59316.50072 59453.76185 51749.22152 63561.87433 5821.040517 12144.37493 4636.365859 Glucose 59 6595.168206 186597711.1 10942.51638 40404227.06 82224091.03 34930192.87 91864636.75 48878862.94 59412365.88 72152031.5 41049723.09 77702739.65 50652651.92 66496545.9 59623241.37 57051122.64 57913644.02 47674758.65 38965710.19 39494199.13 65962536.1 54872324.79 47552115.32 44234811.39 2252.766082 124498494.4 127410840.2 124207410 121378799.5 133580949.6 123481583.7 123872056.2 125564971.7 128442915.3 130196099.3 125809915.7 125076522.3 134456978.7 122737926 122995373.5 121089749.1 127320458 126183292.5 124801821.8 124414833.6 129965520.5 123593873.4 121919637.5 122582154.7 92472.35166 188888879.1 4955.714404 Glucose 71 322.0628473 76986124.5 1482.985546 14128598.51 29489187.94 12131308.75 33615824.8 17150683.01 21093265.38 26161832.87 14460473.22 28108706.7 17986144.72 23466710.34 21144146.68 19918263.45 20543995.04 16810743.52 13654641.04 13830557.11 23530903.61 19182330.28 16682555.19 15474090.22 47475936.76 47747746.68 47212363.67 46510273.99 51578756.11 47051582.8 47631488.18 47500977 48804066.54 49620140.93 47966778.12 47410159.57 51139491.85 47094322.4 47595532.7 46698161.53 48554517.79 48514129.56 47347846.19 47015213.96 49562169.22 46559143.17 46528478.87 46577311.13 30900.1014 76809617.16 185.2320466 myo-Inositol 161 4196.640258 1843035.441 4444.959829 5106989.378 5173424.066 4689064.792 5736441.584 4619714.887 5071614.853 4918061.958 4701008.076 4815294.654 4913530.285 5364129.683 4864027.551 4808213.374 5051714.249 5068352.247 4605418.844 4688152.215 5021354.304 4667366.271 4678401.336 4482791.847 3222.995536 3689881.279 3654555.135 3643558.903 3435897.787 3603875.63 3620389.533 3723511.399 3844277.963 3658640.575 3822983.379 3854103.943 3806550.853 3990722.969 4014556.742 3872255.928 3916433.863 3819933.461 3606013.64 3894825.157 3435178.591 3873883.9 3610155.332 3440966.366 3653457.152 4710.549912 1765756.311 12462.10338 Citric 111 82555.20257 168702830 171739464 193006705.1 186066407.4 205323363.6 220767132.4 194401491.7 185386142.4 192216806.8 209375575.5 200104357.5 211111475.4 224924069.8 206065438.5 196605673.8 196929698.5 206691523.5 197292351.9 218490350.2 213166982.8 202284277.7 1740224.487 116196.0205 118895.4146 39366.87092 28128.40564 49813.86332 125207.9326 54714.85568 23830.28217 37677.37475 66405.09072 38088.72768 48116.36926 44221.16073 30743.67743 Citric 173 17069813.84 18552447.41 17617040.39 19676031.4 20278703.29 17857221.22 16904845.07 16510139.07 20077043.95 18342915.74 19488436.66 20844065.54 20421042.52 17430894.92 18517108.87 18750165.3 17722421.86 19772959.99 20513387.67 18042526.1 75404.49915 18927.64729 14273.36254 HEPES 80 1436.616791 64271301.34 800.6718984 1762620.237 1652302.312 1736659.928 2226160.777 1900602.951 2171464.663 2434400.054 1815487.784 1816388.86 2047763.68 1893793.374 1953349.561 1936256.045 2153242.733 1948037.744 1776184.442 1791045.336 1903403.998 1833612.486 2084417.091 2141812.845 448.4673039 24307.16989 18670.81021 8397.252781 17797.41149 949.9370452 30076.49281 21326.67273 17090.26268 26854.19833 20864.40134 27645.42817 15001.79829 1104.719548 25819.53929 26539.38208 15383.64307 26505.58742 24596.24437 24732.80778 24168.91357 1455.749954 22279.60296 24941.03188 19437.75419 440.5140131 61329907.83 1362.400826 HEPES 107 582.5324283 1693506.394 1321.836652 40015.69532 35159.60207 37356.6483 59512.10414 48731.94791 51109.77871 34411.36624 40351.44546 55309.82983 57729.06891 48276.10355 56472.59562 44403.90435 50667.21699 48869.66802 41071.00699 37858.44085 56993.21148 49637.69821 37583.22806 44276.97309 150.9701138 479.0264917 632.3568083 478.2792629 573.1785745 819.0075792 316.136267 654.9277303 800.4958194 1256.624782 492.7045216 1012.982826 998.6053445 1650.636353 1816.378543 1782.931778 1284.762143 929.352921 620.1634561 812.6584014 1005.252483 1298.052757 673.1070904 1604.426285 812.0821862 599.2092131 1547004.881 875.2690974 Cystine 120 5550.836142 9983581.391 5991.511787 9658093.487 22358474.26 6984222.237 17408678.54 9754681.794 10723937.7 12205008.44 8181018.352 14642419.13 12268965.63 9711960.484 9946932.809 7429500.02 12810642.44 6974176.448 6259290.197 6068162.826 13051626.41 8199575.361 12439418.05 5895555.94 3007.033454 25129964.98 26206336.53 26643281.41 26428770.57 27193679.23 26125491.97 26045897.74 26614368.99 26169121.59 27097558.99 25940724.51 25112196.55 27954061.88 25218011.87 26049591.57 26498266.23 26623613.05 26410225.48 25867958.53 25459737.27 27758855.91 25253646.48 25591490.26 24852429.96 6339.24702 8782348.901 9221.224262 Cystine 74 1387.451803 2829255.905 3321.552367 2709195.564 6599303.436 2135854.608 4970625.304 2877009.268 3240199.038 3634268.847 2336387.743 4129872.993 3501281.34 2767626.134 2790666.077 2272366.927 3575335.041 2059240.81 1876011.415 1783147.89 3657399.332 2242105.306 3541586.42 1752336.09 591.664014 7394693.858 7739806.492 7672477.115 7574592.517 8271581.48 7218729.112 7306275.085 7696157.842 7839348.442 7891560.373 7652136.912 7397616.706 8272005.001 7284150.327 7601044.334 7517683.374 7875194.641 7855239.455 7880548.189 7583614.851 7908462.236 7207022.658 7457521.556 7356351.407 4973.860519 2600074.964 3497.126915 Penicillin G 289 13230.32502 4215.458991 6778.209283 11033425.36 20082668.19 10294665.71 22372628.93 13681764.63 15797323.27 18949225.45 11437051.59 19538532.81 14175523.44 16290913.48 15548314.84 16288567.49 15194234.75 13680733.74 10492238.52 11466872.49 17366596.15 15010409.61 13134671.9 12098975.91 10281.73381 31481095.22 31576702.56 32084388.3 31991200.3 45044618.21 32115372.8 32200833.25 32518013.66 32319735.29 32982019.7 32067189.16 32357446.2 44245488.94 31186190.29 32277296.82 32094937.25 31849749.76 32423648.83 32561367.63 31850531.34 43423090.21 31158922.84 31126522.33 31419003.55 22098.75286 6172.069133 5469.621971 Phenol Red 93 492.6710466 20355190.59 238.177185 1774793.884 3371534.759 1415010.037 3955465.377 1816481.562 2499017.096 3419713.698 1945737.516 3696913.098 2239921.041 2718517.799 2618159.195 3002000.425 2271064.997 2419986.849 1524261.87 1848594.085 2756282.12 2352319.424 2010240.672 1915797.931 592.735296 10960326.18 11180697.24 10750013.85 10774018.32 10615437.67 10716563.78 10720658.98 10771357.12 11299566.68 11964722.83 10998210.21 10938025.62 11069969.48 10730839.1 11325163.84 10528426.44 11260862.76 11195197.14 11106465.46 10893464.62 10607532.03 10994233.53 11148083.87 11226244.55 487.7175197 19743497.22 299.8163511 Phenol Red 195 12687533.99 1077608.85 2062170.235 892302.1889 2450520.724 1141826.103 1572657.826 2017389.801 1147484.105 2078576.246 1394682.601 1723912.653 1646212.088 1700634.866 1436990.426 1364878.269 1098824.547 1187856.051 1781147.163 1504334.672 1251985.695 1188946.45 6780904.575 6834220.489 6859366.346 6511209.381 6573359.936 6668255.441 6630691.116 6619443.793 7000232.291 7405430.426 6822693.762 6689912.444 6788907.104 6590029.242 6978511.329 6606626.574 7031607.624 6846735.5 6817103.346 6765595.996 6521761.684 6752216.428 6825053.67 6717138.916 12150312.12 Riboflavin 243 604.5497428 8432.970125 650.982667 6531.302136 6982.06587 4471.369451 8809.591413 4470.328559 6567.207804 4588.622981 3453.905458 11422.10171 6758.323394 4012.286838 5532.219384 7598.126101 3393.476745 3027.781544 3602.283791 6036.214914 6392.221639 9340.135546 7885.802578 6318.915974 465.2402951 3122.686556 4932.401396 4143.424858 5283.866564 2885.08812 3302.15062 4484.368306 3493.031711 6032.66045 3628.652489 3190.951668 3610.490027 4831.953797 4240.236993 5436.663268 4980.232638 5798.174961 4715.401449 4983.47889 2674.026706 2508.271238 2842.623764 2423.306074 4572.581922 1148.847659 9445.379249 560.9985668 Folic 311 1054.436278 1776834.085 3373.007376 211075.9313 398395.3373 182700.5526 461717.1835 229525.9285 286226.0962 380382.9972 210754.5776 386664.1507 263944.7523 342979.6725 284819.7779 306801.6192 289345.6518 257848.8159 193230.5714 209253.5494 329567.301 274610.9569 241552.1144 212089.4122 1342.21508 858860.4184 937085.6008 913199.8131 948217.837 902725.5266 939324.0834 933921.5185 1008797.523 967115.3012 976174.4083 912845.8851 954078.6369 880876.411 1040930.992 1064878.04 915330.8251 966715.2603 970225.7852 960672.9446 877083.6329 900144.7561 1030016.596 999497.6017 902466.1861 1593.324807 1753023.583 1589.956065 GSSG 306 3583.583048 280.0267066 535.898924 1492249.075 1801732.866 1033214.721 1794245.731 1044767.452 1501693.969 2502192.186 1251279.466 2159350.158 1230157.648 2146137.504 1720769.083 3280811.663 2354954.822 2316249.704 1294130.37 1308502.811 1269724.502 1824104.489 1699159.257 2091786.737 10937.04715 11317.87163 9093.330791 4130.990368 6005.063623 4311.708881 2373.442098 4881.265987 1759.95412 1251.384656 4136.418238 3341.407505 4027.716169 2026.81576 2387.742516 2829.971751 3737.073782 3146.795863 3177.073127 3002.949396 2340.019593 3925.71851 2887.481493 3593.02461 3596.860625 825.9059006 796.7573726 1430.901631 GSSG 179 117.7470883 149261.0782 182113.3959 105725.4441 165139.6625 79523.08338 121712.4646 237550.3427 106625.7061 182507.126 124519.938 190498.8552 167830.9847 290753.2734 226742.9009 203603.5089 122291.4749 129313.9601 110286.5774 162239.7905 147362.2488 195471.4032 1704.206534 800.702693 740.6878716 699.7696933 181.8994408 257.4912144 180.145102 172.781712 37.82157078 612.2903292 113.9971868 218.8718084 127.3748067 146.8348955 188.4975784 51.62873206 225.3084654 308.4357753 30.43291823 230.6059149 262.2539373 26.07211007 126.464286 257.5410918 NAD+ 540 387.5622115 822.0813915 631.5248417 40298002.96 35768257.52 38940768.12 38412502.91 38861245.24 36789713.1 34277156.86 34208554.05 31925715.83 37181965.9 38006396.17 35676792 32801126.99 40364702.21 32978648.17 36139384.46 37395438.93 36156815.9 36194543.94 37354180.07 38056495.51 6057.995484 10119.91183 3840.69715 3885.783171 3339.045541 1834.524997 2524.146943 2114.849846 2163.243076 5283.022131 3458.416594 3377.90978 4683.180813 1953.565727 3345.255858 2884.423163 3520.849256 2550.067211 2937.920675 4366.934335 3542.496845 1126.049395 3719.519022 2164.567657 2561.248196 731.2143474 1224.643147 491.4157954 NAD+ 273 7784875.263 7090154.883 7840876.133 7707925.153 7584119.471 7332007.049 6653842.002 6681793.054 6201027.492 7256247.213 7451490.458 7111578.809 6415286.643 7861879.443 6643011.467 7062594.87 7186863.492 6967253.367 7087617.311 7223727.395 7486007.564 803.8296221 825.3625615 640.3001083 131.2647707 111.6721231 79.13671911 NADH 408 347.9509357 373.871087 561.9600907 2828639.383 2240002.47 3047810.143 4270845.304 2979669.566 3281896.196 4566727.309 3083891.928 2770033.072 2659815.307 4310416.845 3156922.963 3736998.975 3980451.967 3173144.354 2519393.458 2520810.3 3163644.832 3012633.448 2365691.744 3743428.698 267.111614 231.3745391 338.0332719 478.4813652 159.0173256 275.8223549 464.3568621 469.2590211 806.551898 331.5225502 976.7094491 624.3858442 783.5300953 539.8761105 740.6355905 746.5371966 1646.124308 592.6751162 1404.636577 939.903034 974.1417799 851.6573898 803.5740536 836.7825591 495.3597843 583.8182296 338.4279575 648.1704748 NADH 335 811943.327 628754.9505 904053.263 1238131.842 914379.963 952718.774 1307288.975 872810.3495 817400.911 770276.1735 1300837.243 881055.892 1037319.697 1146548.17 916240.053 728176.6675 703036.9535 926069.5135 913069.208 683193.504 1119896.715 NADPH 408 214.3965138 249.5570905 174.0754134 21019.55141 13974.87477 23697.29704 26277.08081 20771.25559 16377.54539 9639.181336 26031.98371 25958.3357 30592.58092 15867.26982 25934.78212 23336.62568 19402.01227 24860.04167 26618.66863 5134.998317 26666.22624 264.0061644 508.0286684 518.9397877 306.398338 107.9063946 189.9126401 196.0833907 110.5934376 160.4273694 220.0253245 73.36194621 525.1994345 283.4273788 141.1162663 184.2244247 194.0135724 682.3675702 500.1443911 163.7862441 409.2769778 413.6564239 425.7910764 483.9955208 292.570999 185.9607763 176.8653467 328.5569639 235.9207379 NADPH 328 157130.238 245114.402 116102.3121 40056.3685 107351.966 14675.73 4877.3385 9976.8185 5014.6325 152179.898 6833.363 4080.6915 2472.7585 245131.5952 1945.339 35500.7735 16506.9825 41866.8725 4218.5815 231500.426 3293.681 Coenzyme A 79 473.069471 442.9278858 545.2751895 1903810.897 1306744.433 1868121.652 1890446.949 1909617.28 1990130.904 1976443.088 1928360.094 1639460.079 2025798.14 2107070.606 1870685.232 1986902.566 1921792.374 1972200.505 1853647.68 2006569.781 1884963.373 2007585.007 1531422.351 2006215.152 3610.591832 3806.861375 1454.723181 3306.395585 2167.960788 855.6607639 1484.899196 2204.697791 1570.342355 1299.784906 922.3569471 1702.235051 1556.576657 897.40635 672.094271 1847.777404 736.3003371 668.4508605 1576.698445 1013.455826 955.9178169 370.4951735 827.5226574 1801.149252 1210.537933 1078.181284 716.4047061 840.3775698 Coenzyme A 408 84.67796317 90.70903093 669667.8931 500077.9263 668041.9009 700165.8816 717380.2082 722830.6539 692928.1333 710416.2466 572911.838 679888.6323 735271.8602 682893.8819 805064.7181 723184.9709 679901.9978 666903.5279 675228.0343 682806.5936 753423.1273 576299.9238 696533.3399 2103.170321 842.127398 937.2948764 223.9514053 290.916288 88.01993965 386.0448929 170.1188877 383.7337415 85.75684745 172.5894299 248.3603603 82.07257923 318.5567362 176.4027222 199.0920596 173.1416354 427.0264093 244.0984727 145.9432811 268.3902773 178.7236028 423.5021731 73.4737389 85.26214645 83.90992215 FAD 79 697.5646649 374.7691328 424.5928719 1922865.733 1451903.745 1795421.552 1915215.136 1985689.49 1744824.503 1750585.43 1604115.729 1386856.123 1661298.973 1977111.814 1756220.295 1553642.805 1864368.078 1622171.882 1519792.041 1631260.995 1758605.436 1638223.701 1502571.572 1788045.835 1223.346188 2715.907958 3540.418954 2550.530737 3120.164227 2998.30365 3527.517369 1117.241945 3608.910803 4184.217817 4042.088079 2312.140911 4471.103973 5652.945944 3131.210733 2121.990325 3215.546672 2403.962218 4562.819256 4664.59399 3679.864801 4256.218888 2813.969468 3380.891912 3555.279203 282.7702114 399.0351519 399.7494421 FAD 408 140632.4569 105768.4962 136290.7597 140430.3386 144078.8619 129848.6636 128081.198 121388.9861 101469.0468 120772.5075 133196.3003 123092.923 115102.4758 135708.8639 118782.4951 118810.5494 110666.5699 118326.6017 121123.7044 104817.9845 133248.6952 42.77504315 49.36994117 150.5162373 144.4592652 132.3947262 146.2980707 201.5313867 355.7473069 318.0735139 351.42343 201.3343401 209.5011091 601.8894167 222.2535577 346.7329788 640.8824537 350.5484193 643.6168953 302.5167085 659.0323676 347.177959 396.5239174 177.3979324 294.0869211 89.26968061 Acetyl-CoA 79 752.4809121 481.5151179 531.72519 2257812.082 2041787.569 2365014.877 2276481.659 2578908.592 2588603.828 2174774.799 2006260.755 1850384.142 2240708.615 2257291.95 2291494.562 2276590.633 2173337.894 2027628.799 1965952.199 2204436.112 1873793.417 2302513.328 2031848.625 2212830.504 2456.124796 473.9369164 881.8458668 1389.028904 1483.024309 1398.571096 465.5494723 682.4853865 1232.034663 691.249184 877.1285431 987.6301349 730.5457772 1161.561339 618.2048925 577.1281891 664.2837398 649.5506739 1027.424721 798.5461102 510.3347175 851.7301141 1361.773458 1026.907391 868.1602341 696.1292477 453.3200083 467.1900631 Acetyl-CoA 408 56.11591958 79.62666182 110.0360136 930021.8507 790402.81 907312.8569 885878.2682 971432.937 1015953.626 841899.9841 784467.5236 710227.8343 918337.9933 920433.7132 929913.0613 860852.3725 901030.5407 820961.4068 806776.0881 899045.6597 777295.6734 920493.8682 794674.3609 897899.5409 119.4124461 492.8044008 187.5563935 246.7911713 432.8133949 183.4288604 61.96349831 63.00976826 70.6466737 114.4173605 119.5189146 123.4351754 290.9134193 74.09605994 286.6281171 139.4271315 235.539472 182.6294251 141.9863382 123.3669944 262.2895578 143.1602889 120.8432828 122.0710334 187.7605302 49.58728509 Acetyl-CoA 461 60.99445342 59.38006651 614762.6249 610585.2345 647723.2264 659221.0274 761871.8615 740727.9055 636171.594 571261.9893 551304.6616 655825.4019 650728.8478 680678.5475 648803.5261 672363.6823 642263.0792 615936.4692 631083.5455 641447.0964 687557.2598 604834.6105 694869.266 358.0472312 127.3466413 169.6251361 183.6317507 119.9547074 69.65216819 174.1083041 60.28618691 71.22289549 123.6192332 556.9240762 187.4146322 231.8980356 70.60609253 175.0993417 183.651672 114.8817289 348.0913326 146.3057067 311.5026781 141.3075999 75.21986332 62.27795626 58.25928269 Propionyl-CoA 408 338.90223 336.9643666 296.4511351 21267.07313 20602.37104 20892.65089 18804.58382 25818.49554 23101.54191 19374.6407 19865.39277 18494.67101 20131.91078 18826.71808 22491.27904 21278.14144 21727.02054 21083.86591 19900.43662 18509.93975 21764.5874 22411.85578 19891.74377 25552.12436 204.1244901 101.76662 223.7162258 310.1810498 495.5043372 312.000174 201.5125893 408.7677977 523.685065 803.8913785 910.8989825 484.8081833 714.3763917 509.2483795 431.673849 501.4784132 490.9633343 425.4562076 897.5965938 762.9479998 593.9957812 577.4485235 421.6857409 314.601701 716.6424445 644.617832 230.6808951 400.4276195 Butyryl-CoA 79 346.7068392 462.0255196 270.6199852 267068.7686 249325.2389 280408.6492 342283.8153 293482.5279 287706.0209 302804.0564 238739.4586 240937.0043 223771.4144 329420.4514 268857.7907 235809.9869 279280.1076 216670.4189 254234.171 249090.1377 280349.0878 229906.1566 194511.5478 284266.9011 794.1713923 695.5764264 636.1741582 643.3559655 1070.023033 703.2449639 640.6097777 927.9718782 1344.842097 698.4130212 507.4679685 1939.377492 882.3288422 2390.240765 667.2597138 1060.609144 1020.741968 935.1035514 841.1979528 1040.2486 439.0431672 523.0381196 544.4663388 956.625178 912.1113595 386.2993646 734.4696084 303.9793033 Butyryl-CoA 408 46.58371737 130.7341285 94.20133928 120706.0697 110898.0381 109581.672 131425.6854 117780.957 119376.4561 110161.5734 86597.58035 98053.6369 105087.7946 141178.8394 112822.9747 92908.48371 124630.2011 84546.34798 101556.1778 111817.1789 116395.7182 97173.35095 92528.85273 124577.9058 150.4856583 93.46190819 98.04607264 51.97915444 149.6123167 159.8579119 248.0110148 100.8014004 145.8823053 393.5655855 176.9170638 600.1165061 218.6163722 549.420982 450.1351108 248.5707292 510.6765838 200.7522939 246.066689 154.144906 189.6988503 147.0926677 258.9168789 201.0546807 102.0834097 87.22658724 Methylcrotonyl-CoA 79 403.8912094 397.5294138 495.0606452 440071.9068 396992.0645 415783.0211 431753.7123 471571.1458 418939.2134 386040.1537 379101.4033 359552.0482 443603.5334 453128.4199 431878.3451 376618.6937 431157.2581 408630.0879 388509.2039 439615.0818 411280.5381 382721.5044 411225.1477 431114.3544 1277.421779 1884.113704 1435.040441 611.8749265 1021.137357 1313.521875 1591.286381 1628.664075 2240.604709 1172.051583 925.5046782 748.2796878 618.7494951 1047.446027 1130.294856 1719.257561 1830.240136 2182.740697 1783.00071 1512.504194 1143.442329 1462.57635 1611.034265 1368.256874 1186.887616 712.5970114 540.6267459 480.1167626 Methylcrotonyl-CoA 408 78.27840099 78.7213417 65.8665221 45006.95531 39317.97572 46902.52578 49173.65376 57888.67064 46593.90056 38542.29454 47494.63531 35799.09781 48513.89955 49884.38318 51607.27995 42053.18447 50433.09378 46015.69507 45763.59288 54806.84214 47250.01008 51057.99052 45788.59557 45519.39916 163.6766078 140.3311744 170.4105853 83.39133923 141.3189147 164.6567981 235.3295132 309.4803619 435.8731807 262.7063507 166.7716514 278.6172777 271.0911616 277.3054436 157.4796492 176.1961123 163.1815262 75.6603038 Malonyl-CoA 408 258.9783842 291.3698683 384.3376168 55824.24315 50813.13424 54934.85357 68144.31054 50309.41658 65157.9254 72774.45591 53843.18335 51651.67318 51453.26748 65423.31451 59403.17576 58743.55396 64103.33911 45975.34053 53762.05861 48498.65983 58270.44772 53139.25703 41645.37747 78725.92854 163.6419952 129.232615 80.24838075 174.9797976 125.8938778 68.65663704 244.5397432 42.47834816 56.00097828 43.54840744 37.55181998 72.83750792 41.45496869 180.2620902 113.1920337 253.5743314 129.1012943 131.9586397 132.1997472 192.1966787 291.6579601 204.6739311 306.4436384 186.5496669 193.6886776 201.26759 229.5968411 184.9812096 Malonyl-CoA 426 24777.824 23599.0165 27275.0585 42142.4335 25685.8855 35086.968 40654.0385 22178.432 30761.657 24546.1105 39551.7215 26115.2415 31684.3055 31318.3705 21405.67 25514.4475 30701.41 32181.8255 30293.7755 18166.96 38730.3015 Succinyl-CoA 408 66.09074169 299.2921075 418.4192094 85504.15701 56464.88537 80352.26378 64313.78078 87297.17988 71070.53415 80679.31826 51481.20827 52146.16186 56234.90224 56340.76508 60329.5642 60442.70026 58685.39161 52721.34216 62695.90255 68376.41594 53820.24931 62561.56558 56358.01156 70740.62627 122.3319325 65.37663845 71.27306113 190.7203882 66.09025266 251.0326231 69.74242443 69.02441716 135.2149255 81.75695714 186.6210864 313.1033756 193.5183764 196.5264391 582.8465387 344.7639001 278.6543418 515.4687664 349.1883853 368.8647801 320.9084669 466.8987613 Octanoyl-CoA 79 356.0900735 349.8112612 353.9696031 6338.077319 6752.170249 8817.25189 9258.36092 10257.10802 10495.59164 5335.654279 6092.417161 6392.074255 7707.16017 7211.46157 7695.012176 3432.319907 11099.39354 7124.306493 6643.107787 6813.122563 11882.31512 7996.457864 5686.597735 5602.482974 817.40839 362.3285615 359.2884327 302.3188924 191.6228139 260.0253167 513.9077101 162.5864202 184.7246864 277.9067278 331.0241785 631.5021954 188.6547623 273.8969995 88.83131385 309.3255432 166.7715164 342.7594045 623.6877995 268.8338137 421.2138521 371.8871454 455.638677 353.5356779 560.2716795 248.5640919 519.8535258 HMG-CoA 408 210.4164205 157.2530143 439.3748742 83564.85024 74042.61823 91406.34652 83426.60193 91941.26548 95418.47052 75510.11977 75738.46337 71626.27506 92995.01624 79574.43425 90612.60262 109295.5714 76593.75281 74115.7195 73149.42819 88330.61514 75919.97601 86786.68121 69778.14091 72949.916 220.3632833 231.6600404 79.42652342 74.39810798 81.20675824 229.2755614 77.24991919 86.83026378 147.2506494 74.46964333 155.9514468 226.1174941 127.213663 77.55178241 266.4321532 305.3581686 226.9708528 231.9557155 1851.581218 219.3438353 570.9710951 252.5038679 229.9255658 431.4194593 362.536594 369.2888886 319.0946071 HMG-CoA 426 32633.93221 34514.78777 40684.93028 33751.50767 40779.59397 45338.39599 31370.20633 29584.08133 33017.93525 35121.5768 32855.56577 43297.91166 37885.35711 29465.06438 28425.8802 32008.05928 32034.59385 34986.03632 40595.15294 28381.05961 35435.71223 Lauroyl-CoA 408 156.9962024 441.810143 252.1247763 5490.687108 5776.105357 11187.47441 13494.47415 12175.40815 13535.43451 13878.48303 6282.554424 8402.419595 13486.24668 13352.00135 15554.49063 11891.63243 15709.4572 7206.321086 10480.31817 11549.66674 16089.16015 13452.84839 10334.53557 16682.00008 142.9697181 187.7692251 74.2595778 114.4446688 182.8657412 181.0603131 184.1115041 75.79692674 312.4183283 190.5544076 215.4049067 335.2053388 131.0721207 151.3775135 524.6215009 477.6512653 448.764058 300.0408986 325.0420155 356.9920916 229.6111518 670.5750515 468.685753 131.2920928 263.6851445 421.7528409 346.6762462 179.6458742 aCD 161 133.5653844 515.341109 255.3071692 158.9407577 165.0670544 160.9771733 162.691358 334.6550903 497.4669833 332.0247311 339.4935167 152.7971155 130.73595 139.162626 265.3612605 157.3332577 155.0310369 139.7690844 2991.261529 299.5545091 190.0900601 431.9422663 419.779073 283.5583081 674.13021 418.0878695 269.1383617 284.239869 140.0659592 609.3225962 143.1314821 265.7824969 689.4627278 397.1334156 aCD 101 166.1757383 133.767839 137.5304863 261.3657932 128.2999416 Myristoyl-CoA 408 294.6758336 317.2662425 336.6859272 31969.02341 47679.7248 108841.0269 150236.8871 109626.9637 105719.8292 90844.57158 79886.13403 105202.6177 114524.7514 134450.4325 101902.2839 88591.29391 102583.6708 101670.0349 116017.1483 102143.1057 163849.68 107219.7501 59700.72847 122155.2716 140.6735931 37.3264786 73.90410998 114.0467728 92.06292368 77.19390602 153.1359383 382.9674379 111.7673891 258.9718989 360.376367 228.5092047 305.6199717 168.6365178 360.3185299 267.8183851 439.1438666 342.5734003 211.1373651 402.1504449 546.7592291 306.3621196 416.890965 161.0226415 237.1310383 276.3590294 114.0168198 357.1425671 Palmitoleyl-CoA (16:1) 79 311.7785988 265.138476 375.1100381 218932.8889 125427.2943 265196.9587 256826.7239 228743.7678 210566.4258 192833.8033 181547.6018 185738.9047 209392.5205 313579.829 230571.5057 213309.4823 204702.4183 178577.8017 247123.7548 211168.5282 236490.6494 253330.7056 138515.9429 233734.102 274.0888195 501.8360072 212.7988997 253.7617075 283.5377217 426.5750025 183.9963276 73.65888126 400.4855479 300.9318266 353.9062122 321.6628968 342.4164399 418.4378945 262.1852148 294.610139 212.8757053 371.7646464 864.6171935 358.1362912 291.3190121 368.1682973 302.2422283 192.2147835 310.3779372 312.3709842 239.1049406 133.5092661 Palmitoyl-CoA (16:0) 79 145.641749 133.4529103 312.2076027 190858.7052 519584.9859 961255.1775 1210034.738 1006796.354 861528.1409 916324.8411 773858.6698 842384.8717 824898.324 1086119.881 855549.3192 666435.3683 776992.2323 755483.272 930763.1987 853403.6964 779206.7349 875311.8735 443279.2026 829470.4247 442.0275654 753.6099782 617.1662023 379.6870715 132.4924966 276.2373676 419.5297998 284.1994713 207.5276778 101.6191046 145.4713252 314.203711 386.9027762 308.0103219 642.7440723 449.125082 170.4680294 278.9188495 305.9058726 477.6278731 252.4392679 229.3566857 473.5042195 307.5048712 369.2371364 269.9434185 278.8480661 187.5043339 Oleoyl-CoA (18:1) 79 537.2120334 164.0932102 250.1294626 282349.38 328752.521 805034.4718 687802.3962 824131.773 609136.7789 460722.3695 615143.9994 613137.9812 657092.9606 847037.4836 683843.0378 484049.3606 437547.8221 600415.401 521069.5839 704591.413 665098.2874 497155.8003 286987.6478 504790.1075 515.8693655 335.0536104 210.1925154 284.4291863 256.4752486 249.2282903 210.9831181 531.9414328 137.763594 321.7644273 408.384116 324.6942885 344.7163879 424.2366403 393.2831795 513.5372847 443.7442723 484.8991857 483.3202402 251.4978143 226.6378219 165.3366129 153.9970335 212.3582637 320.872712 339.1920292 182.166336 146.5837546 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name compound group name expected retention time retention time transition pubchem id kegg id regno Formic PARENT Formic 4.23 3.89 45.0 / 45.0 284 C00058 37099 Acetic PAR Acetic 3.5 3.28 59.0 / 59.0 176 C00033 24 Propionic PARENT Propionic 3 2.9 73.0 / 73.0 1032 C00163 25 Pyruvic 32 Pyruvic 2.96 2.71 87.0 / 32.0 1060 C00022 1584 Alanine NEG PAR Alanine 6.42 6.37 88.0 / 88.0 5950 C00041 37109 Butyric PAR Butyric 2.6 2.54 88.1 / 88.1 264 C00246 26 Lactic 87 Lactic 3.29 3.11 89.0 / 87.0 612 C01432 122706 Lactic 71 Lactic 3.29 2.96 89.0 / 71.0 612 C01432 122706 Malonic 59 Malonic 7.12 7.12 103.0 / 59.0 867 C00383 1964 Fumaric 71 Fumaric 7.63 7.57 115.0 / 71.0 444972 C00122 37095 Succinic 73 Succinic 7.06 6.92 117.0 / 73.0 1110 C00042 1966 Succinic 99 Succinic 7.06 6.91 117.0 / 99.0 1110 C00042 1966 Cysteine PARENT Cysteine 6.22 5.91 120.0 / 120.0 5862 C00097 37316 Taurine 80 Taurine 6.5 6.47 124.0 / 80.0 1123 C00245 37162 Oxaloacetic 87 Oxaloacetic 8 8.03 131.0 / 87.0 970 C00036 2032 Asparagine 113 Asparagine 6.68 6.72 131.0 / 113.0 6267 C00152 37114 Aspartic 88 Aspartic 6.75 6.65 132.0 / 88.0 5960 C0004 37126 Aspartic 115 Aspartic 6.75 6.65 132.0 / 115.0 5960 C0004 37126 Malic 115 Malic 7.63 7.59 133.0 / 115.0 222656 C00149 37105 Malic 71 Malic 7.63 7.59 133.0 / 71.0 222656 C00149 37105 Ketoglutaric 101 alpha-Ketoglutaric 7.3 7.19 145.0 / 101.0 51 C00026 37135 Ketoglutaric 57 alpha-Ketoglutaric 7.3 7.18 145.0 / 57.1 51 C00026 37135 Glutamic acid 102 Glutamic 6.5 6.41 146.0 / 102.1 33032 C00025 37101 Glutamic acid 128 Glutamic 6.5 6.41 146.0 / 128.0 33032 C00025 37101 Phenylalanine 147 Phenylalanine 3.9 3.83 164.1 / 147.0 6140 C00079 37108 Phenylalanine 72 Phenylalanine 3.9 3.83 164.1 / 103.0 6140 C00079 37108 Uric 124 Uric acid 5.5 5.37 167.0 / 124.0 1175 C00366 37183 Uric 96 Uric acid 5.5 5.36 167.0 / 96.0 1175 C00366 37183 Arginine 131 Arginine 12.7 12.85 173.1 / 131.1 6322 C00062 37289 Arginine 156 Arginine 12.7 12.86 173.1 / 156.1 6322 C00062 37289 Citrulline 131 Citrulline 7.05 7.06 174.1 / 131.1 9750 C00327 37494 Glucose 59 Glucose 6.4 6.27 179.1 / 59.0 5793 C00031 37084 Glucose 71 Glucose 6.4 6.27 179.1 / 71.0 5793 C00031 37084 myo-Inositol 161 myo-Inositol 7.67 7.59 179.1 / 161.1 892 C00137 49811 Citric 111 Citric 9.77 9.12 191.0 / 111.0 311 C00158 37071 Citric 173 Citric 9.77 9.09 191.0 / 173.0 311 C00158 37071 HEPES 80 HEPES 1 4 3.96 237.1 / 80.0 23831 166279 HEPES 107 HEPES 2 4 4.07 237.1 / 107.0 23831 166279 Cystine 120 Cystine 7.3 7.27 239.0 / 120.0 67678 C00491 37127 Cystine 74 Cystine 7.3 7.27 239.0 / 74.0 67678 C00491 37127 Penicillin G 289 Penicillin G 2.61 2.74 333.1 / 289.0 5904 C05551 43291 Phenol Red 93 Phenol Red 1.78 1.69 353.0 / 93.0 4766 C12600 154042 Phenol Red 195 Phenol Red 1.78 1.76 353.0 / 195.0 4766 C12600 154042 Riboflavin 243 Riboflavin 3 3.02 375.1 / 243.0 493570 C00255 37156 Folic 311 Folic 7.88 7.83 440.1 / 311.0 135398658 C00504 37083 GSSG 306 L-Glutathione oxidized 8.2 8.21 611.1 / 306.0 65359 C00127 49863 GSSG 179 L-Glutathione oxidized 8.2 8.21 611.1 / 179.0 65359 C00127 49863 NAD+ 540 NAD+ 6.2 6.14 662.1 / 540.0 5892 C00006 71883 NAD+ 273 NAD+ 6.2 6.14 662.1 / 272.9 5892 C00006 71883 NADH 408 NADH 6.12 6.02 664.1 / 408.0 439153 C00004 42581 NADH 335 NADH 6.12 6.02 664.1 / 335.0 439153 C00004 42581 NADPH 408 NADPH 8.1 8.15 744.1 / 408.0 5884 C00005 50514 NADPH 328 NADPH 8.1 8.37 744.1 / 328.0 5884 C00005 50514 Coenzyme A 79 Coenzyme A 6.46 6.35 766.1 / 79.0 87642 C00010 50040 Coenzyme A 408 Coenzyme A 6.46 6.34 766.1 / 408.0 87642 C00010 50040 FAD 79 FAD 5.15 4.94 784.1 / 79.0 643975 C00016 67574 FAD 408 FAD 5.15 4.94 784.1 / 408.0 643975 C00016 67574 Acetyl-CoA 79 Acetyl-CoA 5.75 5.59 808.1 / 79.0 444493 C00024 50043 Acetyl-CoA 408 Acetyl-CoA 5.75 5.58 808.1 / 408.0 444493 C00024 50043 Acetyl-CoA 461 Acetyl-CoA 5.75 5.59 808.1 / 461.0 444493 C00024 50043 Propionyl-CoA 408 Propionyl-CoA 5.25 5.11 822.1 / 408.0 92753 C00100 50150 Butyryl-CoA 79 Butyryl-CoA 4.95 4.71 836.1 / 79.0 122283 C00136 50132 Butyryl-CoA 408 Butyryl-CoA 4.95 4.69 836.1 / 408.0 122283 C00136 50132 Methylcrotonyl-CoA 79 Methylcrotonyl-CoA 6.24 6.16 848.1 / 79.0 6443760 C03345 37996 Methylcrotonyl-CoA 408 Methylcrotonyl-CoA 6.24 6.16 848.1 / 408.0 6443760 C03345 37996 Malonyl-CoA 408 Malonyl-CoA 8.1 7.95 852.1 / 408.0 644066 C00083 50143 Malonyl-CoA 426 Malonyl-CoA 8.1 7.94 852.1 / 426.0 644066 C00083 50143 Succinyl-CoA 408 Succinyl-CoA 7.63 7.57 866.1 / 408.0 92133 C00091 50056 Octanoyl-CoA 79 Octanoyl-CoA 6.91 7.08 892.2 / 79.0 445344 C01944 37587 HMG-CoA 408 HMG-CoA 7.38 7.2 910.2 / 408.0 445127 C00356 50087 HMG-CoA 426 HMG-CoA 7.38 7.19 910.2 / 426.0 445127 C00356 50087 Lauroyl-CoA 408 Lauroyl-CoA 3.72 3.4 948.3 / 408.0 165436 C01832 4404 aCD 161 aCD 7.54 7.46 971.3 / 161.0 444913 D08846 52254 aCD 101 aCD 7.54 7.82 971.3 / 101.0 444913 D08846 52254 Myristoyl-CoA 408 Myristoyl-CoA 3.72 3.52 976.3 / 408.0 11966124 C02593 37846 Palmitoleyl-CoA (16:1) 79 Palmitoleyl-CoA (16:1) 3.5 3.16 1002.3 / 79.0 25244394 C21072 58565 Palmitoyl-CoA (16:0) 79 Palmitoyl-CoA (16:0) 3.5 3.21 1004.3 / 79.0 644109 C00154 50139 Oleoyl-CoA (18:1) 79 Oleoyl-CoA (18:1) 3.5 3.21 1030.4 / 79.0 5497111 C00510 50146 METABOLITES_END #END