#METABOLOMICS WORKBENCH dmukha_20240717_101130 DATATRACK_ID:5013 STUDY_ID:ST003365 ANALYSIS_ID:AN005514 PROJECT_ID:PR001941 VERSION 1 CREATED_ON August 2, 2024, 10:56 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 breast cancer cells treated ST:STUDY_TITLE with a range of Fasnall and GSK2194069 concentrations for 24 h ST:STUDY_SUMMARY Intracellular and medium metabolomics for BT-474 breast cancer cells treated ST:STUDY_SUMMARY with a range of Fasnall 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:NUM_GROUPS 15 ST:TOTAL_SUBJECTS 45 ST:PUBLICATIONS Submission Pending ST:STUDY_TYPE Intracellular metabolomics, medium metabolomics ST:PHONE +12154956903 #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 | Drug Treatment:NA RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-Blank.mzML SUBJECT_SAMPLE_FACTORS - 02 Blank Sample source:NA | Drug Treatment:NA RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-Blank (2).mzML SUBJECT_SAMPLE_FACTORS - 03 DMEM/F12 no adds Sample source:NA | Drug Treatment:NA RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-DMEM_F12 no adds.mzML SUBJECT_SAMPLE_FACTORS - 04 BT474 cells GSK 200 Sample source:BT-474 Breast cancer cells | Drug Treatment:200 nM GSK2194069 RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells GSK 200.mzML SUBJECT_SAMPLE_FACTORS - 05 BT474 cells GSK 500 Sample source:BT-474 Breast cancer cells | Drug Treatment:500 nM GSK2194069 RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells GSK 500.mzML SUBJECT_SAMPLE_FACTORS - 06 BT474 cells GSK 1000 Sample source:BT-474 Breast cancer cells | Drug Treatment:1000 nM GSK2194069 RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells GSK 1000.mzML SUBJECT_SAMPLE_FACTORS - 07 BT474 cells control Sample source:BT-474 Breast cancer cells | Drug Treatment:Control RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells control .mzML SUBJECT_SAMPLE_FACTORS - 08 BT474 cells Fasnall 1 Sample source:BT-474 Breast cancer cells | Drug Treatment:1 uM Fasnall RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells Fasnall 1.mzML SUBJECT_SAMPLE_FACTORS - 09 BT474 cells Fasnall 5 Sample source:BT-474 Breast cancer cells | Drug Treatment:5 uM Fasnall RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells Fasnall 5.mzML SUBJECT_SAMPLE_FACTORS - 10 BT474 cells Fasnall 40 Sample source:BT-474 Breast cancer cells | Drug Treatment:40 uM Fasnall RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells Fasnall 40.mzML SUBJECT_SAMPLE_FACTORS - 11 BT474 cells GSK 200 Sample source:BT-474 Breast cancer cells | Drug Treatment:200 nM GSK2194069 RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells GSK 200 (2).mzML SUBJECT_SAMPLE_FACTORS - 12 BT474 cells GSK 500 Sample source:BT-474 Breast cancer cells | Drug Treatment:500 nM GSK2194069 RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells GSK 500 (2).mzML SUBJECT_SAMPLE_FACTORS - 13 BT474 cells GSK 1000 Sample source:BT-474 Breast cancer cells | Drug Treatment:1000 nM GSK2194069 RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells GSK 1000 (2).mzML SUBJECT_SAMPLE_FACTORS - 14 BT474 cells control Sample source:BT-474 Breast cancer cells | Drug Treatment:Control RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells control (2).mzML SUBJECT_SAMPLE_FACTORS - 15 BT474 cells Fasnall 1 Sample source:BT-474 Breast cancer cells | Drug Treatment:1 uM Fasnall RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells Fasnall 1 (2).mzML SUBJECT_SAMPLE_FACTORS - 16 BT474 cells Fasnall 5 Sample source:BT-474 Breast cancer cells | Drug Treatment:5 uM Fasnall RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells Fasnall 5 (2).mzML SUBJECT_SAMPLE_FACTORS - 17 BT474 cells Fasnall 40 Sample source:BT-474 Breast cancer cells | Drug Treatment:40 uM Fasnall RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells Fasnall 40 (2).mzML SUBJECT_SAMPLE_FACTORS - 18 BT474 cells GSK 200 Sample source:BT-474 Breast cancer cells | Drug Treatment:200 nM GSK2194069 RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells GSK 200 (3).mzML SUBJECT_SAMPLE_FACTORS - 19 BT474 cells GSK 500 Sample source:BT-474 Breast cancer cells | Drug Treatment:500 nM GSK2194069 RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells GSK 500 (3).mzML SUBJECT_SAMPLE_FACTORS - 20 BT474 cells GSK 1000 Sample source:BT-474 Breast cancer cells | Drug Treatment:1000 nM GSK2194069 RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells GSK 1000 (3).mzML SUBJECT_SAMPLE_FACTORS - 21 BT474 cells control Sample source:BT-474 Breast cancer cells | Drug Treatment:Control RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells control (3).mzML SUBJECT_SAMPLE_FACTORS - 22 BT474 cells Fasnall 1 Sample source:BT-474 Breast cancer cells | Drug Treatment:1 uM Fasnall RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells Fasnall 1 (3).mzML SUBJECT_SAMPLE_FACTORS - 23 BT474 cells Fasnall 5 Sample source:BT-474 Breast cancer cells | Drug Treatment:5 uM Fasnall RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells Fasnall 5 (3).mzML SUBJECT_SAMPLE_FACTORS - 24 BT474 cells Fasnall 40 Sample source:BT-474 Breast cancer cells | Drug Treatment:40 uM Fasnall RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells Fasnall 40 (3).mzML SUBJECT_SAMPLE_FACTORS - 25 Blank Sample source:NA | Drug Treatment:NA RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-Blank (3).mzML SUBJECT_SAMPLE_FACTORS - 26 DMEM/F12 no adds Sample source:NA | Drug Treatment:NA RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-DMEM_F12 no adds (2).mzML SUBJECT_SAMPLE_FACTORS - 27 Blank Sample source:NA | Drug Treatment:NA RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-Blank (4).mzML SUBJECT_SAMPLE_FACTORS - 28 BT474 med GSK 200 Sample source:BT-474 Breast cancer cells | Drug Treatment:200 nM GSK2194069 RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med GSK 200.mzML SUBJECT_SAMPLE_FACTORS - 29 BT474 med GSK 500 Sample source:BT-474 Breast cancer cells | Drug Treatment:500 nM GSK2194069 RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med GSK 500.mzML SUBJECT_SAMPLE_FACTORS - 30 BT474 med GSK 1000 Sample source:BT-474 Breast cancer cells | Drug Treatment:1000 nM GSK2194069 RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med GSK 1000.mzML SUBJECT_SAMPLE_FACTORS - 31 BT474 med control Sample source:BT-474 Breast cancer cells | Drug Treatment:Control RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med control .mzML SUBJECT_SAMPLE_FACTORS - 32 BT474 med no cells Sample source:NA | Drug Treatment:Control RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med no cells .mzML SUBJECT_SAMPLE_FACTORS - 33 BT474 med Fasnall 1 Sample source:BT-474 Breast cancer cells | Drug Treatment:1 uM Fasnall RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med Fasnall 1.mzML SUBJECT_SAMPLE_FACTORS - 34 BT474 med Fasnall 5 Sample source:BT-474 Breast cancer cells | Drug Treatment:5 uM Fasnall RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med Fasnall 5.mzML SUBJECT_SAMPLE_FACTORS - 35 BT474 med Fasnall 40 Sample source:BT-474 Breast cancer cells | Drug Treatment:40 uM Fasnall RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med Fasnall 40.mzML SUBJECT_SAMPLE_FACTORS - 36 BT474 med GSK 200 Sample source:BT-474 Breast cancer cells | Drug Treatment:200 nM GSK2194069 RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med GSK 200 (2).mzML SUBJECT_SAMPLE_FACTORS - 37 BT474 med GSK 500 Sample source:BT-474 Breast cancer cells | Drug Treatment:500 nM GSK2194069 RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med GSK 500 (2).mzML SUBJECT_SAMPLE_FACTORS - 38 BT474 med GSK 1000 Sample source:BT-474 Breast cancer cells | Drug Treatment:1000 nM GSK2194069 RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med GSK 1000 (2).mzML SUBJECT_SAMPLE_FACTORS - 39 BT474 med control Sample source:BT-474 Breast cancer cells | Drug Treatment:Control RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med control (2).mzML SUBJECT_SAMPLE_FACTORS - 40 BT474 med no cells Sample source:NA | Drug Treatment:Control RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med no cells (2).mzML SUBJECT_SAMPLE_FACTORS - 41 BT474 med Fasnall 1 Sample source:BT-474 Breast cancer cells | Drug Treatment:1 uM Fasnall RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med Fasnall 1 (2).mzML SUBJECT_SAMPLE_FACTORS - 42 BT474 med Fasnall 5 Sample source:BT-474 Breast cancer cells | Drug Treatment:5 uM Fasnall RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med Fasnall 5 (2).mzML SUBJECT_SAMPLE_FACTORS - 43 BT474 med Fasnall 40 Sample source:BT-474 Breast cancer cells | Drug Treatment:40 uM Fasnall RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med Fasnall 40 (2).mzML SUBJECT_SAMPLE_FACTORS - 44 BT474 med GSK 200 Sample source:BT-474 Breast cancer cells | Drug Treatment:200 nM GSK2194069 RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med GSK 200 (3).mzML SUBJECT_SAMPLE_FACTORS - 45 BT474 med GSK 500 Sample source:BT-474 Breast cancer cells | Drug Treatment:500 nM GSK2194069 RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med GSK 500 (3).mzML SUBJECT_SAMPLE_FACTORS - 46 BT474 med GSK 1000 Sample source:BT-474 Breast cancer cells | Drug Treatment:1000 nM GSK2194069 RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med GSK 1000 (3).mzML SUBJECT_SAMPLE_FACTORS - 47 BT474 med control Sample source:BT-474 Breast cancer cells | Drug Treatment:Control RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med control (3).mzML SUBJECT_SAMPLE_FACTORS - 48 BT474 med no cells Sample source:NA | Drug Treatment:Control RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med no cells (3).mzML SUBJECT_SAMPLE_FACTORS - 49 BT474 med Fasnall 1 Sample source:BT-474 Breast cancer cells | Drug Treatment:1 uM Fasnall RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med Fasnall 1 (3).mzML SUBJECT_SAMPLE_FACTORS - 50 BT474 med Fasnall 5 Sample source:BT-474 Breast cancer cells | Drug Treatment:5 uM Fasnall RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med Fasnall 5 (3).mzML SUBJECT_SAMPLE_FACTORS - 51 BT474 med Fasnall 40 Sample source:BT-474 | Drug Treatment:40 uM Fasnall RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med Fasnall 40 (3).mzML SUBJECT_SAMPLE_FACTORS - 52 Blank Sample source:NA | Drug Treatment:NA RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-Blank (5).mzML SUBJECT_SAMPLE_FACTORS - 53 DMEM/F12 no adds Sample source:NA | Drug Treatment:NA RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-DMEM_F12 no adds (3).mzML SUBJECT_SAMPLE_FACTORS - 54 Blank Sample source:NA | Drug Treatment:NA RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-Blank (6).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 Fasnall, GSK2194069 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 2022/12/10 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 Blank 03 DMEM/F12 no adds 04 BT474 cells GSK 200 05 BT474 cells GSK 500 06 BT474 cells GSK 1000 07 BT474 cells control 08 BT474 cells Fasnall 1 09 BT474 cells Fasnall 5 10 BT474 cells Fasnall 40 11 BT474 cells GSK 200 12 BT474 cells GSK 500 13 BT474 cells GSK 1000 14 BT474 cells control 15 BT474 cells Fasnall 1 16 BT474 cells Fasnall 5 17 BT474 cells Fasnall 40 18 BT474 cells GSK 200 19 BT474 cells GSK 500 20 BT474 cells GSK 1000 21 BT474 cells control 22 BT474 cells Fasnall 1 23 BT474 cells Fasnall 5 24 BT474 cells Fasnall 40 25 Blank 26 DMEM/F12 no adds 27 Blank 28 BT474 med GSK 200 29 BT474 med GSK 500 30 BT474 med GSK 1000 31 BT474 med control 32 BT474 med no cells 33 BT474 med Fasnall 1 34 BT474 med Fasnall 5 35 BT474 med Fasnall 40 36 BT474 med GSK 200 37 BT474 med GSK 500 38 BT474 med GSK 1000 39 BT474 med control 40 BT474 med no cells 41 BT474 med Fasnall 1 42 BT474 med Fasnall 5 43 BT474 med Fasnall 40 44 BT474 med GSK 200 45 BT474 med GSK 500 46 BT474 med GSK 1000 47 BT474 med control 48 BT474 med no cells 49 BT474 med Fasnall 1 50 BT474 med Fasnall 5 51 BT474 med Fasnall 40 52 Blank 53 DMEM/F12 no adds 54 Blank Factors Sample source:NA | Drug Treatment:NA Sample source:NA | Drug Treatment:NA Sample source:NA | Drug Treatment:NA Sample source:BT-474 Breast cancer cells | Drug Treatment:200 nM GSK2194069 Sample source:BT-474 Breast cancer cells | Drug Treatment:500 nM GSK2194069 Sample source:BT-474 Breast cancer cells | Drug Treatment:1000 nM GSK2194069 Sample source:BT-474 Breast cancer cells | Drug Treatment:Control Sample source:BT-474 Breast cancer cells | Drug Treatment:1 uM Fasnall Sample source:BT-474 Breast cancer cells | Drug Treatment:5 uM Fasnall Sample source:BT-474 Breast cancer cells | Drug Treatment:40 uM Fasnall Sample source:BT-474 Breast cancer cells | Drug Treatment:200 nM GSK2194069 Sample source:BT-474 Breast cancer cells | Drug Treatment:500 nM GSK2194069 Sample source:BT-474 Breast cancer cells | Drug Treatment:1000 nM GSK2194069 Sample source:BT-474 Breast cancer cells | Drug Treatment:Control Sample source:BT-474 Breast cancer cells | Drug Treatment:1 uM Fasnall Sample source:BT-474 Breast cancer cells | Drug Treatment:5 uM Fasnall Sample source:BT-474 Breast cancer cells | Drug Treatment:40 uM Fasnall Sample source:BT-474 Breast cancer cells | Drug Treatment:200 nM GSK2194069 Sample source:BT-474 Breast cancer cells | Drug Treatment:500 nM GSK2194069 Sample source:BT-474 Breast cancer cells | Drug Treatment:1000 nM GSK2194069 Sample source:BT-474 Breast cancer cells | Drug Treatment:Control Sample source:BT-474 Breast cancer cells | Drug Treatment:1 uM Fasnall Sample source:BT-474 Breast cancer cells | Drug Treatment:5 uM Fasnall Sample source:BT-474 Breast cancer cells | Drug Treatment:40 uM Fasnall Sample source:NA | Drug Treatment:NA Sample source:NA | Drug Treatment:NA Sample source:NA | Drug Treatment:NA Sample source:BT-474 Breast cancer cells | Drug Treatment:200 nM GSK2194069 Sample source:BT-474 Breast cancer cells | Drug Treatment:500 nM GSK2194069 Sample source:BT-474 Breast cancer cells | Drug Treatment:1000 nM GSK2194069 Sample source:BT-474 Breast cancer cells | Drug Treatment:Control Sample source:NA | Drug Treatment:Control Sample source:BT-474 Breast cancer cells | Drug Treatment:1 uM Fasnall Sample source:BT-474 Breast cancer cells | Drug Treatment:5 uM Fasnall Sample source:BT-474 Breast cancer cells | Drug Treatment:40 uM Fasnall Sample source:BT-474 Breast cancer cells | Drug Treatment:200 nM GSK2194069 Sample source:BT-474 Breast cancer cells | Drug Treatment:500 nM GSK2194069 Sample source:BT-474 Breast cancer cells | Drug Treatment:1000 nM GSK2194069 Sample source:BT-474 Breast cancer cells | Drug Treatment:Control Sample source:NA | Drug Treatment:Control Sample source:BT-474 Breast cancer cells | Drug Treatment:1 uM Fasnall Sample source:BT-474 Breast cancer cells | Drug Treatment:5 uM Fasnall Sample source:BT-474 Breast cancer cells | Drug Treatment:40 uM Fasnall Sample source:BT-474 Breast cancer cells | Drug Treatment:200 nM GSK2194069 Sample source:BT-474 Breast cancer cells | Drug Treatment:500 nM GSK2194069 Sample source:BT-474 Breast cancer cells | Drug Treatment:1000 nM GSK2194069 Sample source:BT-474 Breast cancer cells | Drug Treatment:Control Sample source:NA | Drug Treatment:Control Sample source:BT-474 Breast cancer cells | Drug Treatment:1 uM Fasnall Sample source:BT-474 Breast cancer cells | Drug Treatment:5 uM Fasnall Sample source:BT-474 | Drug Treatment:40 uM Fasnall Sample source:NA | Drug Treatment:NA Sample source:NA | Drug Treatment:NA Sample source:NA | Drug Treatment:NA Formic PARENT 536205.3765 1089328.207 2760816.018 1399974.283 1322910.357 3639357.521 2730708.343 3308573.295 1472325.524 4306687.599 4340121.253 4841734.634 2174267.824 818324.1128 3996015.024 2566499.584 2915091.997 2464011.899 724172.76 2115995.192 1711112.787 1500753.314 1452189.749 7332660.659 1985708.569 3760253.231 1094982.777 2752534.349 1580116.449 1572354.915 2455451.996 1677061.371 3202001.837 2034645.253 1375847.409 2688556.974 2360500.26 3441590.473 2136583.878 645551.3004 2760823.424 2827722.67 3346943.673 2476052.803 3206560.641 2517335.694 2537630.166 2516510.104 2577287.599 2608739.645 2674760.509 1358928.347 2055527.748 948267.4617 Acetic PAR 1093291.865 1422707.279 752758.302 1194593.788 946539.1063 1569723.192 1294152.003 993030.8972 1138052.622 2130318.592 2270530.4 2063130.796 745959.5782 938361.8558 857914.4191 1398402.288 851219.2958 1228349.913 901768.9703 1628990.887 672820.8303 555240.1734 1002321.842 1121873.178 1281926.239 1193898.18 994433.9848 578906.1337 354189.0712 445153.019 281858.444 233708.8037 243300.0865 160140.8327 1033460.375 313489.111 190129.4251 206459.7957 194863.6244 402883.5032 579807.141 313580.9989 545888.6023 244773.3295 304918.7629 409057.5443 393301.6983 563926.3811 140685.3006 187762.4023 663944.1285 2398914.014 1505828.344 976927.4329 Propionic PARENT 7500.719753 71116.23243 5622.220979 38429.99412 9200.467929 9631.830757 8219.125561 9000.615096 9702.75156 18424.5554 25121.58105 10944.51109 10736.64673 10953.60849 1946.722121 29540.82962 10799.5921 12760.1247 17175.36639 18323.22234 12214.87023 7352.086627 20573.72756 Pyruvic 32 13170.02083 19324.65085 3608508.338 1106615.458 1055887.271 1162648.568 1481097.549 4081232.715 4653135.457 2001020.628 1114209.374 1127335.133 1149733.344 1374144.955 4503902.386 4553151.601 1972912.591 1262452.134 1159324.867 1153561.386 1440246.146 3731737.632 4878063.853 2102759.555 14154.85295 3815991.938 14207.79031 473087.5052 445445.856 429932.1848 643527.5941 5152.719397 1207585.781 929251.5356 375430.4505 506304.5923 463525.7195 432903.9997 647049.515 7074.490963 1199473.632 985293.0172 386119.5722 486649.2303 471636.9973 433862.8607 614888.6749 5309.516165 1239032.269 993463.9312 392645.8482 17940.40929 3892716.816 20846.24856 Alanine NEG PAR 31625.14592 19326.83154 884774.8914 7620713.353 7167833.389 7634896.065 6940471.544 12565125.35 7862831.786 12997461.14 6876471.703 7438519.554 7462656.039 6601080.335 12816047.38 8064646.869 13158259.49 6899365.522 7615169.279 7736421.131 7189512.032 12368182.51 7739269.288 13095972.88 11449.75206 928518.3314 27922.74638 918814.0899 959897.2438 909501.6385 1026336.827 235929.8857 2018268.455 1239728.946 1264841.563 965777.4957 947615.9246 975740.8699 1009669.067 280789.8622 1955703.939 1248866.848 1353120.328 905053.6191 1003008.132 887778.9642 965173.559 334008.9059 1930878.838 1380077.301 1373963.877 13876.28002 1016487.689 19463.49388 Butyric PAR 7055.976513 10755.98705 35606.64313 72897.36685 92301.54626 39286.76272 73584.96212 35134.10613 40406.3557 55176.01128 52250.59156 58441.89236 63579.74524 59817.85326 45755.86545 49412.01657 50292.04496 48110.48731 53397.87279 31750.27774 44034.30702 48834.47715 48971.22359 46481.34685 51835.43243 36171.86765 63497.1049 42909.72195 47267.26566 60388.66751 61157.76556 44314.04794 Lactic 87 1808.828533 1685.333566 783.5333671 1163648.161 1243627.489 1425532.713 963819.195 6493219.363 14346746.02 9853049.313 1094989.963 1278688.373 1465284.268 929136.2952 6601716.573 14651528.75 10775733.94 1141025.09 1293024.045 1434559.328 918167.5179 6476101.226 13524319.86 10816211.45 1063.855233 1427.55744 685.6187156 835356.192 874806.1357 923008.1922 907472.43 25542.83464 4980666.592 6183122.108 2998446.025 906947.8594 960505.2313 900231.4297 858524.1555 29286.02624 4870836.746 6328011.315 3076280.161 846188.1196 994711.6786 888078.8417 858690.5894 28055.68674 5104730.081 6436672.755 3090954.603 1941.506366 1243.161733 1003.225608 Lactic 71 1132700.578 1286196.7 1403535.992 708975.0089 9307253.581 19741744.95 13815649.24 1076329.449 1359963.905 1465065.955 554860.1601 9556867.821 19928863.33 14878461.13 1073760.755 1269849.053 1425658.804 551410.5025 9600309.107 20059817.1 14864858.18 949464.5796 1060527.247 1155694.977 1120536.58 7231663.041 8887064.093 4263322.661 1045722.736 1213795.257 1002352.719 1002085.08 6984399.174 9298121.542 4235485.495 972656.9492 1168126.975 1048095.884 1031861.672 7138107.213 8368595.264 4344198.896 Malonic 59 56083.90321 41442.53569 38978.77174 620747.0397 2324069.126 3457814.797 120499.5242 91467.09229 118913.8809 184971.0901 544164.2782 2055953.504 3240914.903 248782.8251 56376.46033 163927.9655 137751.3004 464821.5173 2296248.172 3187054.836 138909.0457 98728.74759 112664.4919 189324.2809 33038.57734 67960.96374 25642.24801 49035.69469 54895.44835 58181.80017 67036.06527 52020.35371 73621.00095 44070.9433 30202.62714 79389.58927 69234.91823 57979.44463 104028.4816 119204.3668 73008.74583 67975.38929 46488.48838 59364.65384 78708.84014 64670.45402 82184.47084 38718.3132 27930.91136 137081.839 44547.09994 59872.88795 34353.64734 49587.43936 Serine 74 3112.31377 1828.871794 4140673.584 3331132.764 3448783.943 3508123.856 2942152.341 2694098.74 1724052.388 4603782.578 3487413.278 3412047.561 3474497.475 2983168.957 2712043.016 1938407.268 4564194.604 3358226.779 3450077.266 3566469.397 3172312.394 2648437.053 1764649.585 4853503.24 1383.445359 3246471.268 1858.392425 2311281.507 2337833.797 2072172.466 2312552.763 3503970.268 2417323.405 3164402.898 3048126.338 2313347.594 2256204.889 2373005.12 2347854.001 3541386.549 2766947.13 3319854.961 2997437.17 1951253.002 2133522.882 2233329.418 2095181.283 3464676.554 2479538.807 3044915.212 3013270.957 1722.016288 3334478.293 1314.31381 Fumaric 71 15886.62993 10538.97707 7396.532266 5066819.203 5110499.913 4993317.603 4642529.627 4766247.094 2145170.717 1096076.988 4855887.304 4865752.791 4912866.898 3770299.436 4550817.829 1952262.457 1063595.446 4733710.914 4957588.874 4987119.491 4071988.379 4398563.615 2129703.062 1012375.788 9150.169502 12939.61895 16671.17878 38309.30843 26759.83234 36291.09201 36314.76123 10881.50277 32694.00075 74149.27166 35414.05779 38289.69151 31766.14411 28183.21468 33859.96636 19766.93062 53712.96189 38322.75202 44373.7252 52607.2227 38318.8529 34857.00489 28107.86255 33565.15337 80076.71259 34546.83611 32960.42024 6493.502816 15147.80771 12395.34836 Succinic 73 39718.48852 49009.25159 78321.56196 5738654.888 8565427.834 10470304.23 2506302.497 981296.4073 398300.1453 237286.5208 5313634.068 7985383.853 9658200.618 2319629.263 1128622.93 266581.2764 238851.6831 5196846.98 8324994.985 8863986.276 2622579.922 1021789.584 290753.6973 237008.8948 20390.35488 66611.0163 30159.69932 260754.1258 310245.4145 282056.1979 220120.5721 166247.1714 204327.8159 179302.9263 190350.946 272655.5057 258706.6667 314875.1757 229859.9037 157971.3966 213158.0843 173540.462 180584.4088 233092.863 292535.6759 281714.9931 275239.6338 162335.4262 206600.4365 227228.2593 185868.7639 134448.877 127467.4192 46138.5643 Succinic 99 482611.2499 819203.49 964396.7669 178212.3691 43602.18013 454415.8486 725475.5937 896611.9121 179303.5996 50386.27723 381862.1738 735513.7521 846744.5578 166203.1121 37294.69065 Cysteine PARENT 24898.33459 21374.09723 184106.7804 204889.3361 175316.2076 178327.8302 131381.7551 219379.0015 159951.1503 140550.6507 132142.5339 168141.9763 107611.8746 31719.59535 159638.0873 13036.92297 161617.5057 158202.3276 151507.8797 83028.26845 19582.99253 218661.4879 129919.8275 86936.00417 32787.12415 246705.0017 31414.3243 117697.0351 139075.5882 200072.7753 202633.4046 206387.9548 136042.7197 132441.8203 286822.8802 224392.3683 224487.0794 164714.4069 255278.2327 169619.2721 153331.9641 122123.2149 177610.7828 140545.2245 398951.9829 134435.5253 181144.5644 214785.1925 211038.5151 239561.1434 227085.0059 26381.1906 342125.5241 59883.99206 Taurine 80 4367.355369 1997.850487 34884.81845 10338972.42 10071937.48 9654682.899 9525096.57 7459526.082 4094222.62 4190751.114 9897067.493 9428957.469 9405824.089 9130300.547 6990159.795 3733708.184 3999660.136 9714414.161 9744286.633 9751675.159 9171218.845 7109498.344 3845790.138 3779021.599 2440.047384 39014.42896 965.4788276 170229.8508 154289.1225 144497.7869 131934.4566 141373.0837 186781.1138 280036.9548 250623.4365 156123.1813 144491.1946 150361.0081 162140.5881 134204.4182 211988.6892 233182.9152 241643.8211 122819.1817 140002.8305 140040.6059 146868.2262 140184.2283 206443.2265 275775.8252 261534.1108 1644.615142 28333.90696 1397.911134 Oxaloacetic 87 7978.927817 2649.486298 2120.593757 26613.58018 56643.53906 66771.9317 32045.33942 25691.96006 7581.127906 3202.238258 18251.42267 37265.5924 76820.1434 18165.18376 54407.79454 16193.08719 4259.222923 77325.78632 62834.18151 73736.24624 23267.8155 29943.37806 12421.25031 2047.419411 2004.460993 3020.37597 3689.775214 5176.012272 1649.829352 6750.006672 3760.940053 2545.388281 2750.460552 5786.191795 2421.432488 3059.536157 3290.12324 6353.224791 9159.032366 2603.257558 7378.927275 5811.579283 3128.290357 2971.601349 3327.48399 2828.243327 4927.119673 4300.215777 2576.973549 4428.976343 2508.962286 1653.297814 2600.145473 2177.868894 Asparagine 113 21321.93641 4978.356074 1500259.898 16798543.16 17934340.47 17947607.33 13197843.75 12254160.38 8352561.758 17760896.57 16163761.99 17876603.39 16698080.43 12269000.2 12659283.26 8434944.104 16950518.92 15246885.84 16306843.66 16697962.89 12950728.11 11268346.42 6949354.655 17516885.23 7809.920837 1466298.24 3952.091246 7563354.194 7627177.263 7146379.858 7807271.577 8661170.663 8170557.814 8248591.375 8014030.248 7508951.867 8087711.887 7142998.387 7414979.966 8656650.085 7901249.076 8482830.087 8241374.55 7539812.291 7484748.717 7759431.7 7418036.935 8836392.249 8368926.429 8172634.455 8175284.374 4665.443126 1411952.153 3853.865722 Aspartic 88 5628.308235 6139.587319 7634279.412 47724881.27 47595170.95 48299981.1 47011349.55 30988118.35 19276120.93 27939214.12 49833229.26 48970033.47 47936217.64 48001673.44 35502847.51 22590320.47 29507236.4 52558288.99 52274435.94 50435764.64 53476832.8 33168475.31 23899402.82 34468269.06 8616.163319 5744464.426 3066.831728 17617618.6 17181287.07 17422211.87 17697794.01 16818598.09 16925084.11 17758934.95 16775775.55 16977816.47 19231207.35 16554632.77 17411372.89 18893895.88 18849514.14 20146652.63 17281452.22 16200493.69 17179903.83 16159856.03 15800525.72 16810397.49 17579085.8 17298409.29 18000125.54 4742.508164 5202728.776 8351.250233 Aspartic 115 1520976.559 11023502.95 10969071.61 12111010.03 10460240.26 7004370.667 4582548.44 6504442.668 11718900.43 11926073.47 12357440.64 11308675.52 8127559.519 4953570.945 7705694.98 12630680.28 12267364.78 12612166.7 12063884.28 8089951.053 4737392.861 7985782.865 951349.9177 3989592.859 3835688.376 3711217.52 3961448.623 4007365.428 3814416.889 3880918.528 3778723.943 3534647.95 3942792.454 3666158.872 3640298.562 4142332.947 3923013.233 4084647.908 3777861.622 3191593.562 3629020.272 3761854.927 3655779.532 3919827.003 3640702.401 3801110.516 3968451.497 1027424.145 Malic 115 95150.48837 91124.04923 107855.2927 61505339.43 58284985.39 63052030.49 55538413.24 56732004.22 25981492.58 13808944.8 58774277.53 57672266.44 54264238.96 45755477.44 52823201.73 23387120.69 13678594.77 54097724.26 52986449.62 55854057.34 47246450.06 50104334.22 25978092.15 13476011.92 56654.98208 73252.67583 47380.15015 525582.4948 572592.1683 565825.5273 563863.1966 326032.7094 633439.5138 664900.4864 584612.5432 508627.7806 489290.6203 537282.3456 464909.0282 279992.538 782080.5366 656766.0091 662388.8951 518190.3249 473407.2669 457949.4631 424559.5887 215865.0526 695458.5823 624678.697 487365.8952 60931.98272 104387.7031 37923.3504 Malic 71 20444420.99 19565479.19 21654005.97 20813148.83 19447794.03 7392596.559 3316152.83 18363082.95 19151959.97 18263543.92 14772490.79 18964446.27 7294447.028 3671696.466 17885598.31 18499317.98 19226286.35 14584830.61 16376996.93 7309020.484 3199763.842 Ketoglutaric 101 168402.5588 423230.89 1294923.479 7685784.5 8666581.89 8245235.168 5647440.054 5592380.519 3028456.601 1566131.884 6030988.362 5926382.443 5441974.685 4249342.714 4254201.847 1260615.148 2534687.767 7602409.443 6022176.086 6810406.032 4728402.848 4947796.968 2642018.011 1463038.702 263404.0399 814445.6205 149940.0886 1058095.405 1104465.301 967106.5501 937377.3897 1041468.024 365635.808 527832.6057 459933.8498 1451030.791 1147882.794 1193199.331 828504.1617 348967.5569 1058985.191 794261.5529 840592.0981 1338218.536 811169.7485 623936.9015 1560114.197 491087.7849 540703.6299 768970.4191 634752.5511 113944.6693 780052.6819 187165.0106 Ketoglutaric 57 330517.244 507814.3775 443898.7425 507705.5688 516719.8242 340573.0619 526742.8556 444021.4588 478380.0694 286315.6577 276650.0218 577293.9254 314692.2734 456598.2182 112886.0057 223706.5398 Glutamic acid 102 3565.85135 27151.09952 9238253.811 124489830.2 124679322.9 124592677.9 109595253.6 89256025.14 63546728.99 92354227.97 124491288.5 126068939.4 125249428.4 106466016.1 91377621.67 64713254.38 91838319.79 125456700.5 126838656.5 125673485.4 109471703.1 96230067.71 64067428.36 93762516.18 10208.63183 8399344.897 22065.0995 28600940.8 30728580.96 28464605.93 30308344.1 21799843.91 28181018.57 26332468.21 30319090.34 30439675.26 31459261.06 27983192.79 30564010.87 24375479.29 30882466.83 28731813.92 28202473.9 28682628.38 28334249.41 31551395.01 27241053.18 22271868.53 27451158.14 27937547.27 28941519.36 15677.27383 8134394.874 18573.49638 Glutamic acid 128 1187214.904 48718764.6 47661898.23 48354346.01 39879324.16 31132686.2 18162235.6 31318523.54 47598971.15 49415245.28 50472334.47 38541917.23 30894446.9 19082851.8 31839399.21 49017355.98 50130131.73 51396058.14 40801884.73 31837202.53 17003159.95 31479360.76 3026035.937 7056346.267 7829049.401 7384293.77 8134464.155 5815582.848 8444501.178 7019067.082 7329762.569 6776934.398 7696541.363 7970560.287 8582474.461 5552675.201 7738748.807 6584802.652 7572048.852 7743543.526 7360916.088 7770514.994 7053579.802 5106574.035 7542109.44 6676453.338 7028091.035 1279411.948 Histidine 93 12886017.13 2018115.834 3748379.606 4161383.505 3357551.386 3543914.523 4300645.163 11228331.75 3804805.826 3745009.415 3782358.697 3315511.807 3541796.939 4435455.779 11571250.94 3835284.009 3683456.46 3882738.026 3348348.268 3474730.525 3978472.435 12167144.1 11234974.54 4791342.605 4797512.739 4624371.035 4691847.161 5259777.126 4533566.436 4895406.005 4891062.756 4345856.208 4297748.215 4181233.972 4117049.751 4975547.19 4369270.973 4823907.94 4478663.356 3600502.464 3794733.091 3742947.247 3737051.974 4333772.288 3835795.248 4009161.965 4350270.577 1322.741894 8260912.771 2090.239895 Histidine 110 1467577.519 156457.4649 275264.7132 320844.3236 256754.3092 173437.9793 317239.9796 890530.1307 280106.3574 257289.502 278374.5813 221541.6104 257621.3222 290302.8568 870294.3981 242642.5974 267389.7545 284786.392 211260.4396 239457.991 272415.6943 756490.0436 1160269.64 362275.3742 321791.9744 405781.1225 413304.1169 438711.3624 331041.9213 449001.4121 432283.9863 271785.9299 362005.6877 256469.9306 385501.6723 517519.6611 408718.0844 533367.7131 462800.7675 352436.7411 346495.0371 330023.3178 374121.9718 414252.8305 322604.5845 344183.188 461588.2414 1163459.407 Phenylalanine 147 942.1438136 618.111533 18730378.22 8612158.161 8565228.649 9167034.8 7417775.92 7583906.328 8999154.444 22088144.34 8931821.777 8665469.674 9206433.897 7670145.795 8042675.895 9824636.573 23251446.66 9281693.713 8632850.796 9163233.935 7647163.576 7542457.761 8745703.724 23081947.7 775.4616806 18882376.89 1630.73268 7065068.561 7195871.36 7307961.953 7498577.301 9091682.29 7682858.399 8553962.354 8978530.658 7057267.795 7232188.778 7045064.565 7225632.343 9470455.962 7644364.643 8756225.449 9098857.035 7000073.695 7085055.083 7118776.996 7247793.164 9009299.013 7485322.241 8504508.222 9307689.185 1108.146514 18961933.44 1031.535658 Phenylalanine 72 7616320.981 3272231.83 3331950.706 3507244.299 2747781.161 2997570.073 3477291.252 8887346.991 3498370.55 3267557.684 3525980.352 2871193.775 3141490.514 3594882.043 8674571.124 3491766.351 3157380.712 3373288.906 2799005.564 2797374.73 3224721.372 8812724.715 7436696.307 2694275.058 2680885.654 2678479.612 2797582.674 3369616.887 2981426.112 3216963.858 3519716.092 2759653.205 2672871.496 2657384.729 2746981.301 3531550.795 2909956.825 3326495.721 3692077.334 2660421.688 2708035.479 2653256.444 2985494.047 3473536.744 2837221.326 3237062.8 3572160.908 7674997.599 Arginine 131 422699.3671 12085.18333 44356108.38 16740078.98 16144131.32 19924559.16 18980345.27 18683956.85 27747568.66 52469184.07 18668053.33 16399634.53 20152144.86 21325271.57 19731845.78 33177247.92 56733046.75 22420009.7 14480469.76 20223131.98 19836334.37 19637864.05 25946287.45 61503914.72 96677.85903 42943553.87 89646.60674 52395099.62 52469041.54 54756568.79 58575245.33 57176290.52 54387686.78 55294196.22 57602527.17 54117082.7 55174959.46 55001129.37 55343455.52 60858991.95 55029586.24 57454065.72 55505709.79 54061753.43 54773347.17 54379561.01 52833211.81 57166048.52 55497203.46 57074141.52 56798671.92 207091.9186 44117472.08 156598.2426 Arginine 156 2905.554726 2680498.068 961133.7694 932712.2795 1172506.202 1114401.378 1094050.889 1635751.441 3217982.438 1098340.003 947198.3956 1185815.757 1247283.112 1161760.27 1952827.48 3511453.796 1307715.209 835007.0839 1156653.015 1161634.021 1146140.977 1538406.9 3875413.13 2600872.71 3195126.889 3257561.149 3397263.249 3640886.043 3522431.34 3401172.134 3456076.106 3576810.569 3367866.289 3431983.74 3379596.94 3429682.54 3827903.256 3422057.152 3563054.184 3434862.28 3360411.714 3438436.322 3342895.819 3270181.944 3544813.872 3451180.271 3574260.858 3540209.204 2663664.064 Citrulline 131 873.6718697 2750.811689 6704.75499 54260.91338 45924.35518 52123.09645 46804.94619 39186.67602 50382.40002 151523.181 49992.12231 53826.52233 61459.67245 52706.54897 37796.45156 53331.21825 179614.5639 43048.2943 44723.12182 51203.89442 40720.49286 31181.68358 42484.87424 156396.1048 2046.63144 6288.913986 1010.040831 47610.81306 48980.24143 50997.26811 49217.4974 46501.52149 51474.898 46508.64265 51339.42232 41606.68138 40968.86274 50336.46847 48719.29037 43411.33305 45112.09862 48494.16066 50647.94583 43251.25153 50191.38187 43302.70337 46993.67499 45235.78643 40938.08728 49509.79457 53052.67452 3578.471933 7653.850222 1627.228653 Glucose 59 5987.643204 25364.8334 155507170.2 16601052.22 13350658.69 19950360.55 22014217.7 14140691.93 22441634.32 19430526.65 20301032.32 15623751.47 22893623.4 27696123.87 16925641.36 27491509.37 28401186.82 25360748.69 12130620.25 22221963.67 23657335.46 16149161.6 20521523.34 34108606.15 4546.087785 159798869.4 15276.54911 103147022.7 104949010.4 102386544 103489200.4 113189176.1 78688197.01 74373759.6 94235568.8 105528856.7 101900866.1 100281211 104081437 114493458.3 79581554.79 71112645.36 94018050.93 104272584.2 104247912.8 105656355.6 102856997 116474908.3 80596063.14 70791017.68 97114735.74 7086.428494 160290128.3 3219.311772 Glucose 71 53394488.02 5487059.796 4454161.274 7052176.464 7635248.35 5104329.283 8054632.069 6807507.107 7114219.893 5374091.513 7930913.445 10266265.39 5789604.352 9492049.732 9580731.93 8748821.525 4161189.346 7573813.59 8214191.461 5403447.156 6981578.265 11706766.1 62690428.15 39730004.67 40557978.58 40000929.04 40721359.75 44645909.32 28175310.64 26781563.13 34975656.19 33257023.22 33126756.45 38513260.43 38612122.97 44658016.16 28714596.05 26800717.57 35108808.97 39570993.34 41137751.78 39969385.63 38904138.39 44146808.34 30002116.58 26250874.4 36145813.55 52561658.81 myo-Inositol 161 23834.54362 30746.83424 1922223.712 7751166.957 6197650.878 6888196.34 7059747.867 4484255.978 5487712.028 5245213.258 7045574.958 6097101.103 6478933.73 6607970.832 4608562.553 4992732.709 4402607.421 6148092.087 5800276.943 5950175.171 6498277.61 4154866.433 4325165.415 4327206.095 13510.56812 1159449.068 21724.01651 3319091.789 3398965.868 3289449.715 3357206.157 3273502.218 3196702.297 3387551.259 3298574.973 3400544.506 3151001.095 3409142.607 3329928.589 3292695.983 3778157.486 3634356.291 3292245.399 3318178.961 3159558.182 3307362.836 3185294.228 3309312.139 3189325.698 2959805.956 3232473.02 18960.87705 1255743.708 11277.29862 Citric 111 59279019.66 97551190.25 87504565.55 78221309.67 43604239.84 8325700.845 3262292.241 51006458.39 60514507.51 76654525.61 45869621.4 39701047.67 6873059.282 4443932.766 53302815.71 75575168.03 71707084.48 64456279.04 36187486.61 7504183.312 4062985.224 10971.25476 12627.28939 5451.50089 28075.2018 Citric 173 6572082.126 8892479.263 8950198.666 6972526.037 4660791.608 917870.1887 355628.0706 5434177.026 6571903.388 7376440.66 4141173.508 4185367.256 895109.8099 5650870.507 6475136.412 7129104.837 6169788.268 4130642.891 HEPES 80 929.6648088 680.6840795 50304647.51 321439.4292 317643.3627 319700.2926 448355.5257 294757.0711 367975.3986 294083.7416 467722.7292 292090.6851 374273.1004 317292.1114 382805.1175 392474.4919 359810.0981 355103.7714 302964.6746 374661.2422 346293.8447 299114.0524 412298.2252 355677.1982 471.1930089 50931763.65 1077.475707 748655.7212 753318.1429 800439.2523 669971.0835 446.5452989 623804.8766 665101.2018 534467.6243 757037.7974 731722.1171 754771.156 773189.5529 570.9533596 564586.3646 621376.0091 649750.3453 748961.3106 692566.6676 766890.2213 749484.6464 700.3826611 552440.3115 581815.9812 659815.0574 889.5719973 49360293.27 1104.291998 HEPES 107 137.7674624 150.34121 1324019.064 3065.145131 5233.656037 6873.940449 8379.66872 7500.266773 10028.33243 6966.786798 10672.45886 6003.848078 10307.87407 4895.367847 5407.571516 4201.687125 5767.352237 3994.201939 5238.044715 13540.648 6487.615169 6303.440032 7284.05783 13104.01257 423.5551794 1306158.205 420.8886221 16817.06432 21930.81596 24354.70169 17082.39052 484.8819062 13125.24998 15238.65272 7012.072794 16453.68521 21400.70936 19468.962 21865.69498 717.2681895 17220.11951 13132.56654 17663.75828 19018.3295 20484.33771 18534.03918 18969.14832 572.3582768 16061.68862 16448.66655 14730.39844 1543.490776 1246032.941 510.7029912 Cystine 120 10248.74774 4633.546887 13961735.46 1819271.874 1319241.531 1550194.969 1577398.272 1608534.766 2988197.213 2730321.752 878215.5958 617559.3856 964655.8862 1081643.134 1029089.525 3312026.117 3615638.458 865895.7826 432037.9995 694492.4214 789526.5869 883826.0809 2090619.986 3999136.975 5568.878653 10234621.62 7913.327645 14162931.09 14244369.02 15138737.02 15664320.55 16493136.92 15638278.6 16171191.66 15944181.59 15702613.02 15258609.03 15308976.84 15816269.58 17988474.53 16195769.62 17575976.5 17612433.09 14856144.32 14903141.65 15218518.98 15357451.95 17534061.17 16259310.73 16698943.98 17354870.27 10926.99696 11507949 16055.51138 Cystine 74 5566.21342 3130.810455 4238059.27 552827.5257 405706.537 486792.8157 514064.5486 521406.4993 954724.281 834668.7114 264553.006 194536.4667 320313.5164 342460.8646 342616.725 990501.2278 1086520.978 285856.4176 131467.4847 218165.2298 253860.1691 280205.9117 649089.825 1207261.523 3181917.615 384.9948419 4319574.233 4628249.167 4609641.37 4753891.132 4836866.403 4716706.872 4777971.012 4899570.934 4603540.243 4765714.771 4694394.828 4823102.154 5395870.674 4969010.065 5175689.385 5050573.488 4494897.453 4587053.242 4585575.188 4522287.805 5148551.967 4891245.411 5061357.795 5106841.707 2122.027142 3445151.419 2209.288631 Penicillin G 289 1619.717854 2311.315992 3918.76277 4408931.433 3867120.185 4731027.65 5392574.286 5103782.267 7599561.629 4732451.107 5087441.298 4068652.308 6550549.012 6914157.559 6291744.034 10462919.75 7217205.676 6451666.067 3333685.401 6079210.279 6036886.673 6172490.718 8573229.617 8941135.608 2671.403846 1714.231325 3959.034042 23244349.5 22369703.53 22790072.59 22738224.63 22739219.12 24426383.32 24766078.48 23255464.49 23516098.18 23407007.75 23180016.83 22937312.11 23952616.07 25181443.46 25224319.47 23405315.02 23408372.66 24209048.17 24173147.48 22859817.69 23090807.38 24811930.3 23922603.37 23806318.72 5420.241864 5163.690217 2941.218186 Phenol Red 93 540.1689307 135.4653638 3791188.739 1892231.056 1957809.698 2406506.94 2625589.567 2588835.444 4157390.045 2594306.258 2562581.642 1962170.315 3155722.124 3183977.033 2971740.594 2068361.033 3624059.009 3260900.389 1589039.928 3017819.01 2924635.444 2766439.954 4202752.629 4235261.132 339.0539438 4037532.795 491.3479199 2047889.353 1885483.888 2104255.782 1921089.177 2089099.292 1970157.605 2049162.868 1713315.518 1809407.513 1807399.804 1744105.036 1997764.434 1755242.527 1276071.872 1274492.023 794127.9724 1007021.95 1983824.309 1818070.371 1827826.825 1823597.779 1104444.754 1321459.427 1002594.611 633.4366802 3837520.423 930.9033477 Phenol Red 195 1683643.693 1077068.036 1048330.186 1375957.34 1389927.981 1413933.414 2370816.033 1445127.329 1367958.732 1095852.285 1813286.166 1832015.786 1758386.413 3056460.01 2004548.899 1874152.865 907093.6385 1653079.089 1582610.772 1516261.603 2342824.91 2439173.604 1619420.45 809228.2761 812945.6571 852569.9821 853533.1241 787000.2613 772222.416 768415.4253 686203.0481 859127.8184 720257.7582 717381.5287 779539.6112 633244.4786 829500.2911 818973.809 668652.5632 765683.546 812669.0912 644871.2826 807222.9052 705254.3474 784252.9566 809358.0434 646038.5734 1371118.076 Folic 311 550.8356677 1748.661314 1811030.347 75508.11487 76764.97794 81089.66126 82106.69748 88430.73024 140686.2253 78609.28538 81578.69246 73412.09786 91424.49074 106718.834 103480.8372 183245.9915 125049.809 96641.01814 54113.13146 98999.39667 92343.73988 96084.00514 137046.8191 139857.6419 1624.977783 1056520.62 1868.250792 325084.9064 328513.5485 338290.6017 307169.801 308237.5312 302172.0029 320292.1708 320134.9761 324119.8736 322238.6411 321653.6816 316407.2333 354104.4126 321346.0167 361201.4527 345095.7743 292588.2206 323297.4762 319997.5005 318660.2143 326237.6296 324910.2644 311385.9687 322466.766 3076.497285 1026391.14 1881.20124 NAD+ 540 687.4881267 434.8289972 801.4414923 26323987.95 24104851.61 25192428.08 25078938.87 23886233.85 20998803.92 10847485.47 26750076.72 24246438.41 24605854.37 19850295.34 23594295.64 17457986.6 10510616 25068700.41 24428812.11 24348524.6 22215911.03 23128094.28 20444830.49 10939291.49 3701.620659 5174.865735 1583.099417 1416.083599 2685.624521 2035.539344 1881.783589 3238.345881 2530.568117 1927.477278 2003.557005 2483.42609 2699.473808 1608.762278 1792.068509 1790.050651 1224.840208 1347.53797 1482.663681 1910.816672 2028.716155 2061.417861 2671.678369 1011.259985 3955.213312 1780.566737 1614.745286 688.720308 1682.539496 550.0312164 NAD+ 273 5005806.203 4799615.064 4812406.469 4924168.539 4617377.326 4019997.756 2120098.346 4967046.588 4655310.899 4768704.262 4111655.927 4686945.426 3355139.909 1813612.445 4831117.015 4879702.226 4764281.653 4488976.077 4824776.9 3928664.712 1989881.218 NADH 408 134.0353132 278.2382632 305.7276876 1985918.836 2226296.457 2226990.023 1781138.877 3049540.17 3599205.905 1788772.348 1954337.758 1990158.199 2183105.716 1851522.621 3448123.047 5011709.315 1863704.839 1945783.184 2388347.271 2243970.089 2311455.34 3848875.502 4198829.203 2059365.955 424.1641158 618.1197566 276.8699497 404.6157661 1043.690451 735.9912191 459.6577713 277.4942341 301.4790047 661.2385704 456.2884423 307.6051255 604.3723613 588.2477037 895.9821544 151.144815 446.3997083 302.9661391 837.2107504 534.1364139 650.490723 781.3084805 401.644713 263.9333603 287.7444062 386.0032437 598.0240569 789.9519966 526.1981887 898.4917821 NADH 335 499501.9509 564783.9675 593285.8923 452854.0992 830241.6054 914016.8423 506068.8451 475409.9768 515501.4282 599449.9711 428145.0125 913876.0915 1387436.169 490833.4504 525671.5735 650598.8867 603887.5294 610101.1317 1088981.32 1146535.347 520221.681 Acetyl-CoA 79 533.1903634 446.2203461 687.7545115 1756583.965 1894867.816 2182135.992 1660821.38 1383118.267 1211654.297 891798.2192 1759253.241 1843006.305 1905632.902 1324182.541 1357162.885 1142831.396 845239.3896 1774164.533 1804762.501 1974764.268 1590933.733 1241109.047 1208681.785 934942.1201 2149.187392 981.7495365 534.593847 1012.403523 801.9673632 976.3177425 1071.599167 694.1395633 1447.708185 1063.228381 613.5248644 485.8333514 617.8520578 737.9657482 467.2606054 524.2611541 1214.483672 805.7558671 726.8085933 499.7252717 548.2482095 674.2901012 591.2377845 736.1047086 719.3619271 731.1461387 997.8338519 799.7790912 444.6038162 420.802978 Acetyl-CoA 408 588014.5174 654292.7504 775616.7369 570827.5965 510907.8573 367872.7597 276065.1038 624491.0639 653196.8677 751961.374 518830.5895 452690.7689 417496.2194 270411.2326 593594.3839 690857.4029 738253.7453 613647.0601 477598.8992 504551.458 361931.5319 Acetyl-CoA 461 473912.9181 516016.0861 545226.8484 406941.7407 351125.0422 302661.2806 186155.8142 468412.2017 466822.7241 545902.431 366772.4956 326789.7303 325241.1325 186014.7717 444832.901 490909.7993 575798.5872 421037.8079 386431.0627 367647.0665 244006.8396 Malonyl-CoA 408 245.9700616 150.3461464 117.3189564 157244.648 300799.7596 384683.602 31785.99875 23979.27453 11482.98885 481.9109707 139518.2124 307901.171 371848.4107 25790.64692 25878.0323 11938.65868 249.8327256 147734.5474 320828.5228 346935.3349 26168.71727 21506.8676 14534.29134 2088.305136 175.2453761 121.7281943 224.1999077 142.3631505 504.9137692 199.1245603 214.5021977 174.2795402 134.3700077 173.363827 244.0019978 181.6520282 182.8125818 575.7160336 193.7103169 147.0383299 387.6348272 310.0987236 175.926142 204.0816469 200.4730141 215.2559457 308.3602562 99.64200503 263.7477345 425.5192415 145.0154316 104.5846154 328.4794908 114.3002181 Malonyl-CoA 426 51472.01834 114034.1013 128187.8302 4733.943275 669.5625137 40258.51339 128476.1715 130717.0534 1235.077876 42836.77741 121954.2293 126381.8895 2758.628435 aCD 161 407.5785 336.609 515.592 517.482 332.829 486.486 484.596 485.2575 432.054 350.1225 291.438 457.002 314.4015 314.4015 300.888 475.713 316.4805 314.307 1100.8115 456.246 475.4295 316.386 470.8935 314.0235 462.1995 474.579 317.4255 312.7005 317.52 477.981 314.2125 307.5975 291.627 460.593 285.1065 aCD 101 513.135 490.7385 336.1365 494.8965 326.781 339.5385 329.238 334.719 696.4375 350.595 325.3635 309.1095 286.146 318.276 318.465 312.984 315.441 300.888 463.1445 314.307 314.2125 310.716 314.7795 318.5595 314.307 300.888 309.6765 612.549 314.307 318.5595 308.7315 293.139 309.393 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 3.98 45.0 / 45.0 284 C00058 37099 Acetic PAR Acetic 3.88 3.54 59.0 / 59.0 176 C00033 24 Propionic PARENT Propionic 3 3.09 73.0 / 73.0 1032 C00163 25 Pyruvic 32 Pyruvic 2.96 2.79 87.0 / 32.0 1060 C00022 1584 Alanine NEG PAR Alanine 6.42 6.41 88.0 / 88.0 5950 C00041 37109 Butyric PAR Butyric 2.6 2.56 88.1 / 88.1 264 C00246 26 Lactic 87 Lactic 3.29 3.32 89.0 / 87.0 612 C01432 122706 Lactic 71 Lactic 3.29 3.3 89.0 / 71.0 612 C01432 122706 Malonic 59 Malonic 7.12 7.17 103.0 / 59.0 867 C00383 1964 Serine 74 Serine 6.94 7.03 104.0 / 74.0 5951 C00065 37123 Fumaric 71 Fumaric 7.63 7.67 115.0 / 71.0 444972 C00122 37095 Succinic 73 Succinic 7.06 7.05 117.0 / 73.0 1110 C00042 1966 Succinic 99 Succinic 7.06 7.05 117.0 / 99.0 1110 C00042 1966 Cysteine PARENT Cysteine 5.76 5.7 120.0 / 120.0 5862 C00097 37316 Taurine 80 Taurine 6.5 6.51 124.0 / 80.0 1123 C00245 37162 Oxaloacetic 87 Oxaloacetic 8.45 8.2 131.0 / 87.0 970 C00036 2032 Asparagine 113 Asparagine 6.68 6.76 131.0 / 113.0 6267 C00152 37114 Aspartic 88 Aspartic 6.75 6.75 132.0 / 88.0 5960 C0004 37126 Aspartic 115 Aspartic 6.76 6.75 132.0 / 115.0 5960 C0004 37126 Malic 115 Malic acid 7.63 7.68 133.0 / 115.0 222656 C00149 37105 Malic 71 Malic acid 7.63 7.66 133.0 / 71.0 222656 C00149 37105 Ketoglutaric 101 alpha-Ketoglutaric 7.3 7.31 145.0 / 101.0 51 C00026 37135 Ketoglutaric 57 alpha-Ketoglutaric 7.3 7.32 145.0 / 57.1 51 C00026 37135 Glutamic acid 102 Glutamic 6.5 6.5 146.0 / 102.1 33032 C00025 37101 Glutamic acid 128 Glutamic 6.5 6.5 146.0 / 128.0 33032 C00025 37101 Histidine 93 Histidine 7.1 7.03 154.1 / 93.0 6274 C00135 37119 Histidine 110 Histidine 7.1 7.08 154.1 / 110.1 6274 C00135 37119 Phenylalanine 147 Phenylalanine 3.9 3.89 164.1 / 147.0 6140 C00079 37108 Phenylalanine 72 Phenylalanine 3.9 3.89 164.1 / 103.0 6140 C00079 37108 Arginine 131 Arginine 12.7 12.72 173.1 / 131.1 6322 C00062 37289 Arginine 156 Arginine 12.7 12.72 173.1 / 156.1 6322 C00062 37289 Citrulline 131 Citrulline 7.05 7.09 174.1 / 131.1 9750 C00327 37494 Glucose 59 Glucose 6.4 6.28 179.1 / 59.0 5793 C00031 37084 Glucose 71 Glucose 6.4 6.28 179.1 / 71.0 5793 C00031 37084 myo-Inositol 161 myo-Inositol 7.67 7.62 179.1 / 161.1 892 C00137 49811 Citric 111 Citric 10 9.4 191.0 / 111.0 311 C00158 37071 Citric 173 Citric 10 9.4 191.0 / 173.0 311 C00158 37071 HEPES 80 HEPES 1 4 3.93 237.1 / 80.0 23831 166279 HEPES 107 HEPES 2 4 3.92 237.1 / 107.0 23831 166279 Cystine 120 Cystine 7.3 7.36 239.0 / 120.0 67678 C00491 37127 Cystine 74 Cystine 7.3 7.36 239.0 / 74.0 67678 C00491 37127 Penicillin G 289 Penicillin G 2.61 2.72 333.1 / 289.0 5904 C05551 43291 Phenol Red 93 Phenol Red 2.8 2.52 353.0 / 93.0 4766 C12600 154042 Phenol Red 195 Phenol Red 2.8 2.52 353.0 / 195.0 4766 C12600 154042 Folic 311 Folic 7.88 7.93 440.1 / 311.0 135398658 C00504 37083 NAD+ 540 NAD+ 6.2 6.21 662.1 / 540.0 5892 C00006 71883 NAD+ 273 NAD+ 6.2 6.2 662.1 / 272.9 5892 C00006 71883 NADH 408 NADH 6.12 6.11 664.1 / 408.0 439153 C00004 42581 NADH 335 NADH 6.12 6.11 664.1 / 335.0 439153 C00004 42581 Acetyl-CoA 79 Acetyl-CoA 5.75 5.69 808.1 / 79.0 444493 C00024 50043 Acetyl-CoA 408 Acetyl-CoA 5.75 5.67 808.1 / 408.0 444493 C00024 50043 Acetyl-CoA 461 Acetyl-CoA 5.75 5.67 808.1 / 461.0 444493 C00024 50043 Malonyl-CoA 408 Malonyl-CoA 8.1 8.03 852.1 / 408.0 644066 C00083 50143 Malonyl-CoA 426 Malonyl-CoA 8.1 7.99 852.1 / 426.0 644066 C00083 50143 aCD 161 aCD 7.54 7.47 971.3 / 161.0 444913 D08846 52254 aCD 101 aCD 7.54 7.43 971.3 / 101.0 444913 D08846 52254 METABOLITES_END #END