#METABOLOMICS WORKBENCH dmukha_20240809_084437 DATATRACK_ID:5092 STUDY_ID:ST003411 ANALYSIS_ID:AN005602 PROJECT_ID:PR001941 VERSION 1 CREATED_ON August 16, 2024, 2:56 pm #PROJECT PR:PROJECT_TITLE The shutdown of NADH oxidation via Respiratory Complex I mimics fatty acid PR:PROJECT_TITLE biosynthesis inhibition PR:PROJECT_TYPE LC-MS Quantitative Analysis PR:PROJECT_SUMMARY Proliferating cancer cells actively utilize anabolic processes for biomass PR:PROJECT_SUMMARY production, including de novo biosynthesis of amino acids, nucleotides, and PR:PROJECT_SUMMARY fatty acids. The key enzyme of the fatty acid biosynthesis pathway, fatty acid PR:PROJECT_SUMMARY synthase (FASN), is widely recognized as a promising therapeutic target in PR:PROJECT_SUMMARY cancer and other health conditions. Here, we establish a metabolic signature of PR:PROJECT_SUMMARY FASN inhibition using a panel of pharmacological inhibitors (GSK2194069, PR:PROJECT_SUMMARY TVB-2640, TVB-3166, C75, cerulenin, and Fasnall). We find that the activity of PR:PROJECT_SUMMARY some commonly used FASN inhibitors is inconsistent with the metabolic signature PR:PROJECT_SUMMARY of FASN inhibition (accumulation of malonate, succinate, malonyl coenzyme A, PR:PROJECT_SUMMARY succinyl coenzyme A, and other metabolic perturbations). Moreover, we show that PR:PROJECT_SUMMARY one of these putative FASN inhibitors, Fasnall, is a respiratory Complex I PR:PROJECT_SUMMARY inhibitor that mimics FASN inhibition through NADH accumulation and consequent PR:PROJECT_SUMMARY depletion of the tricarboxylic acid cycle metabolites. We demonstrate that PR:PROJECT_SUMMARY Fasnall impairs tumor growth in several oxidative phosphorylation-dependent PR:PROJECT_SUMMARY cancer models, including combination therapy-resistant melanoma patient-derived PR:PROJECT_SUMMARY xenografts. Fasnall administration does not reproduce neurological side effects PR:PROJECT_SUMMARY in mice reported for other Complex I inhibitors. Our results have significant PR:PROJECT_SUMMARY implications for understanding the FASN role in human health and disease and PR:PROJECT_SUMMARY provide evidence of therapeutic potential for Complex I inhibitors with fast PR:PROJECT_SUMMARY systemic clearance. Our findings also highlight the continuing need for PR:PROJECT_SUMMARY validation of small molecule inhibitors to distinguish high-quality chemical PR:PROJECT_SUMMARY probes and to expand the understanding of their application. PR:INSTITUTE Wistar Institute PR:DEPARTMENT Molecular and Cellular Oncogenesis Program, Ellen and Ronald Caplan Cancer PR:DEPARTMENT Center PR:LABORATORY Schug's Lab PR:LAST_NAME Mukha PR:FIRST_NAME Dzmitry PR:ADDRESS 3601 Spruce St., Philadelphia, Pennsylvania 19104, USA PR:EMAIL dmukha@wistar.org PR:PHONE +12154956903 PR:FUNDING_SOURCE This work was supported by grants from the National Institutes of Health (NIH) PR:FUNDING_SOURCE National Cancer Institute (NCI) DP2 CA249950-01 (Z.T.S.), NIH NCI P01 CA114046 PR:FUNDING_SOURCE (Z.T.S.), Melanoma Research Foundation 717173 (Z.T.S.), and Susan G. Komen PR:FUNDING_SOURCE CCR19608782 (Z.T.S.). PR: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 (C75 MRM included) 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 (C75 MRM included) 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(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-Blank.mzML SUBJECT_SAMPLE_FACTORS - 02 DMEM/F12 no adds Sample source:NA | Sample Type:QC | Drug Treatment:NA RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-DMEM_F12 no adds.mzML SUBJECT_SAMPLE_FACTORS - 03 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 100 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 25 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 15 uM med.mzML SUBJECT_SAMPLE_FACTORS - 30 Bottle med Sample source:NA | Sample Type:Medium | Drug Treatment:NA RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 15 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 38 Bottle med Sample source:NA | Sample Type:Medium | Drug Treatment:NA RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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:1 uM C75 RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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:5 uM C75 RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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:15 uM C75 RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 15 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 46 Bottle med Sample source:NA | Sample Type:Medium | Drug Treatment:NA RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-Bottle med (3).mzML SUBJECT_SAMPLE_FACTORS - 47 C75 20 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM C75 RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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:40 uM C75 RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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:100 uM C75 RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-C75 100 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 50 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-Blank (4).mzML SUBJECT_SAMPLE_FACTORS - 51 DMEM/F12 no adds Sample source:NA | Sample Type:QC | Drug Treatment:NA RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-DMEM_F12 no adds (2).mzML SUBJECT_SAMPLE_FACTORS - 52 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name WIFF)=20230205 Dima C75 rerun extended.wiff; RAW_FILE_NAME(Raw File Name mzML)=20230205 Dima C75 rerun extended-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 C75 drug concentrations. 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 TR:TREATMENT_COMPOUND C75 #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-HILIC (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: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 02/05/2023 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 Data were analyzed with SCIEX Multiquant 3.0.3. 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:SOURCE_TEMPERATURE 500 °C MS:SPRAY_VOLTAGE -4500 #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: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: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 296310.9057 6380568.823 710934.5486 1236211.379 870143.9911 978829.0333 896239.4447 468111.7721 1403680.572 4492813.527 2412953.748 481927.8927 1031396.816 867797.8059 1330579.803 3024819.866 514984.5457 1084861.228 1092126.894 337317.8923 276375.2834 1223026.231 1113674.26 605925.6748 319231.4665 5669864.322 13880737.53 3488678.189 1349127.652 4931117.634 7300639.278 1367999.508 6492624.678 7100654.921 9539846.493 6989872.443 1143429.147 2718084.873 9841663.055 8981395.729 3121112.278 2219619.838 4247885.876 3243902.144 6189676.61 8715589.622 9893029.429 2295821.667 1342575.681 593201.8607 5657942.963 361819.7833 Acetic PAR 515056.0685 310620.2318 173206.1908 90712.24444 2620695.679 44451.49164 245288.6009 69572.14457 111881.1456 81850.11654 191489.7665 419216.8908 83714.01037 1835816.342 22524.59826 5946603.731 285314.8408 3749.74159 406759.127 2456545.602 23266.7025 87245.62812 64528.50094 78051.46204 1793366.499 27547.29261 16392.57203 12794.12802 66295.43354 20566.97251 24621.38075 232386.9367 79563.25438 45677.47991 20309.5254 33231.68704 29215.0073 15515.69274 289168.3914 11651.9481 99176.31979 142518.704 21735.01721 12299.97947 114657.9746 79484.74223 470420.6745 127871.9011 40597.94226 1460962.77 900634.1057 448139.2827 Propionic PARENT 37031.88964 5413.221905 12776.32904 674735.5406 691104.029 632174.8216 761347.7946 791749.2685 825461.4996 705221.0754 500782.7329 712088.4769 758870.358 675689.2213 726795.3808 822869.3223 615212.6077 748831.2448 656275.5377 699359.2024 745275.5668 824423.7411 637215.1663 535582.3062 1458623.337 4230283.282 8448401.891 8474380.796 4881163.101 4274416.396 5156764.622 4713860.677 4671855.116 5021745.524 8709678.158 9331547.127 4061776.177 9289667.603 9244209.794 4717460.371 6375678.244 4415047.78 4181095.135 4638926.988 2653986.666 8959251.528 8658158.799 9666128.277 18662.16081 2522.034901 6514.006933 Pyruvic 32 50889.667 31585077.32 93236.681 1645081.421 1491557.121 1553456.659 2058610.808 1933495.012 2031787.715 2140960.207 1750112.587 1887798.312 1516795.014 2006678.981 1966977.543 1986186.513 1423182.647 1802480.889 1502104.383 1661900.442 1720742.216 1642265.448 1508943.292 1635350.147 27797.85854 6517494.804 5790361.92 5808138.268 5838874.17 66192.99 4891382.528 5784537.456 5708094.891 6871176.782 5712505.326 6077103.998 5761536.352 67684.90204 5820861.568 6080440.45 4905042.3 6466178.734 5700219.225 5771896.459 5212866.544 63646.29845 5776183.759 5410339.014 6242272.654 104912.515 34436184.28 80815.258 Alanine NEG PAR 1182.349996 4442762.726 10221.99556 10786728.49 11645516.49 11373127.07 12676946.25 12069837.72 11087537.65 12336393.07 10704088.7 11087843.18 12336671.88 13092704.5 12099499.57 12576916.58 13588746.81 10844148.54 11850245.54 12573497.15 13276201.53 12270066.21 11281670.06 12459763.8 3313.779872 5889648.665 6425156.167 6672986.33 6266063.853 1634102.828 6341590.837 6042115.595 5798187.556 6460025.162 6372465.311 6572817.18 6058767.228 1606600.277 6074957.665 6265744.538 5654253.933 5707091.195 6252518.223 6284477.8 6438057.761 1610934.856 5824185.287 5969780.427 5599291.877 1019.167633 5622968.641 3995.028623 Butyric PAR 525072.7532 2990346.253 184165.3726 3217633.839 3121114.541 134296.6996 178772.1016 145834.9152 3647477.366 3705097.172 180628.567 539600.6348 3227046.459 143427.0588 3525544.469 254068.236 3468985.468 3152988.153 2938001.98 3060177.965 149536.1772 122588.7726 3207579.026 119345.0932 691543.4252 154749.4775 1134185.67 4586033.913 4857779.157 106184.5637 161501.4836 926693.1456 831169.9348 5505114.793 4641358.71 4975781.4 4773734.916 179822.152 183435.3664 1087788.066 158788.4155 143811.9043 4622212.592 4725821.214 4641578.156 1107314.988 4658678.13 4600018.282 222074.6194 60364.27016 Lactic 87 6835.553605 6415.172635 7066.218099 903827.2801 1104408.587 929222.0594 1238687.84 1059668.904 1051389.893 1193864.601 957265.0943 1078105.667 1016342.934 1141706.018 1128133.236 1064042.469 1187658.427 952453.4972 962072.496 983136.8726 1082875.667 1074349.891 954126.6367 956254.1196 8592.367709 4696507.645 4730250.271 4940040.818 4913822.9 197401.3998 4884226.797 4796070.312 4990030.798 4838243.575 4700269.69 5323449.83 4751646.126 164012.7912 4824899.368 4884388.639 4709171.516 4487948.312 4768610.955 4846186.18 4658183.031 154246.5616 4796755.565 4413011.636 5270091.001 8806.237937 5912.401685 7109.931468 Lactic 71 1353444.13 1659444.497 1361369.432 1879739.092 1640941.07 1633148.464 1752550.577 1462146.836 1612336.608 1494013.446 1665648.083 1691875.001 1615666.512 1732609.508 1410477.496 1447177.543 1492201.281 1617675.272 1630812.22 1427629.975 1440292.787 6988077.597 7520440.56 7469583.525 7601946.036 280491.7229 7341216.703 6958582.028 7525279.079 7239854.649 7422479.836 8131859.376 7219740.769 96403.03238 7380717.568 7585166.146 7055238.922 6710585.85 7189369.605 7461022.591 7170755.679 266790.5257 7252841.876 6946943.337 8022094.328 404.3804207 Malonic 59 65471.617 58618.17802 46034.83022 97388.27971 240407.448 121675.3758 95433.44264 105938.2763 85040.6155 252275.7114 324190.0888 75228.29202 68100.67 97929.22187 94104.92272 49420.92911 124794.5926 57435.68001 49151.47039 54610.08368 54473.84282 82663.56709 37791.35545 88518.94741 48347.94516 94654.24611 96196.78103 87648.03796 101665.2624 107705.6941 131719.0404 93745.7498 88920.06766 92625.95495 90870.2064 82068.73114 105547.4338 61382.53047 133654.3627 152586.6283 85108.11307 119070.2647 147975.6496 108232.3684 167863.7318 100548.9444 107973.7691 120885.2225 101479.6873 20391.3892 62282.33843 36818.92324 Fumaric 71 32821.80588 59144.22913 23341.42806 5235225.525 4738478.412 5028791.077 5738800.185 5408265.878 5109120.446 5274396.783 4760830.474 4511927.404 4613166.059 5206252.215 5083185.949 4645914.279 4702573.559 4402628.343 4809362.358 4600430.078 5084250.672 4593296.085 4290662.857 4763868.607 25082.43905 229389.5625 205416.8689 235222.005 252661.2511 98634.08546 262744.5818 311195.2501 289419.437 233825.1536 232190.0447 291111.2091 235051.9752 102801.4273 260002.3874 290643.4987 253771.6789 260826.6144 222531.7688 251831.0097 240266.0259 99608.98261 282387.464 231295.3805 288067.8388 21708.33537 27085.64512 39596.44358 Succinic 73 126491.2429 323425.1933 75052.84178 2194067.936 2548210.726 2817711.44 3686689.754 2011043.585 2098742.829 3505185.56 2543953.921 3265384.531 2529037.523 3208676.855 2047171.084 2029422.153 4213085.245 2434799.87 2511982.884 2283485.09 3070520.912 2175566.349 1842420.077 3668440.579 108564.2488 1102130.262 1144152.834 1160930.887 1151284.606 968803.4853 1118796.838 1085569.904 1134156.626 1281279.36 1598398.075 1226386.221 1086633.963 988304.0563 1164362.64 1155958.621 1184591.806 1065051.844 1529221.198 1145170.775 1167588.004 1067931.602 1136563.844 1292083.686 1066670.844 80024.4865 394238.7791 113555.9144 Succinic 99 82228.71985 31355.33354 21640.40504 257673.4166 301705.3024 339892.216 438973.3381 229002.876 253408.6337 413561.3856 314592.6796 384176.5036 307007.3691 383329.6447 233691.1042 240605.5854 494919.7496 291977.8107 286387.147 276518.6553 350111.0001 250947.7945 221784.1421 407992.9612 23452.26059 133187.4036 145747.8886 136712.6181 156064.1308 130301.6446 153381.666 128532.0576 136493.8988 156231.6697 188326.3015 149718.3944 134588.5979 128612.1791 137601.0766 136442.3229 137435.3373 121419.6177 185302.925 128332.3892 133086.2269 124931.6909 141082.4363 161861.9938 124456.5739 24286.71809 35964.01472 19044.88694 Cysteine PARENT 24346.05709 158060.5376 10514.74957 452262.3379 472811.8719 399283.8333 790137.9051 538932.3681 650743.7521 539350.9133 713377.4431 678504.1263 656700.4054 778608.7523 635800.8863 673924.8763 838371.6469 672071.1192 627325.2219 1004147.162 733360.759 1109003.702 773443.8574 644580.2014 4081.199028 108448.2967 92287.42703 73408.22162 124526.9262 99880.07833 147347.2822 123646.9293 110771.2391 123778.9622 54659.04542 40984.13357 83914.22069 71338.69796 129176.8493 38766.33973 83350.95101 112751.388 58440.0477 79516.96213 119237.5698 67879.80773 100884.5655 91609.3992 105665.546 3248.826901 1467716.009 3776.846578 Taurine 80 2879.734465 213236.168 6555.479108 32392775.39 34861736.73 31168865.85 36342914.07 35968808.52 34229842.45 35658116.81 32998682.79 34173848.64 35129893.99 34724029.9 34918402.07 33680206.59 35007554.18 32332473.14 32814569.79 33187977.54 34032101.58 34081415.48 33947415.8 34385479.83 15418.55608 1390484.271 1390165.954 1394051.501 1381421.659 775598.8374 1364859.949 1355499.168 1422876.226 1305936.052 1419369.002 1386185.792 1462537.425 767954.2835 1418472.415 1376854.768 1329983.468 1453611.805 1423966.088 1359353.201 1300185.06 802840.3809 1402930.773 1584149.04 1464123.896 5685.435202 194369.6207 4542.847489 Oxaloacetic 87 2300.343223 1206.49314 792.5870726 163240.9494 27343.33946 110487.0761 160399.6273 155297.9875 175197.0625 122275.413 130004.4443 114857.973 179851.8026 159216.9782 170791.9468 109681.0528 145715.3965 125302.1314 130455.7077 153098.1659 159359.1942 155676.3822 62023.86736 174190.7725 2347.096083 1899.61017 730.9853201 1221.580807 7037.327133 941.4846555 1041.573699 1625.52316 1790.694282 777.1840008 4705.131028 596.3942729 828.9357839 974.2572895 726.5702538 8343.865501 549.6973805 980.5223833 807.5589445 2426.518191 2529.549508 1158.78383 2114.848111 1306.250134 2090.489538 520.8623748 940.5894523 5755.532003 Asparagine 113 4876.856738 7157655.026 4813.390428 9784651.815 18915042.16 10588430.37 12251277.4 10367036.96 8638210.477 8587853.052 8838998.195 12573943.66 12424982.85 10611914.17 10548115.34 8461023.089 14416623.31 8852667.528 11433958.79 10521182.58 11155022.94 10397032.18 17075225.87 8037799.339 3391.825732 35862952.74 34979624.2 36795363.53 37020034.71 38795648.08 36951124.67 36346955.89 36726806.06 35921978.57 37327774.9 38014478.6 36163548.03 37920500.72 36412651.14 34684755.55 36341832.47 35677527.44 37646555.93 37853864.42 36600831.3 39410805 36717267.59 37181198.04 36613233.58 10098.67546 7535471.055 5325.811263 Aspartic 88 11469.3284 42407635.22 15334.50992 91530635.87 80958681.35 90112167.97 101649984.7 93121737.85 97970357.34 96222263.91 95315229 101618353.6 91745671.36 102209184.3 98217052.8 98124398.01 82234119.96 92541191.14 88654063.3 93149145.51 97120571.21 95921805.34 75406438.54 86339850.77 7242.239375 115789366.8 112235363.4 111633868.3 117992130.6 113471482.9 117152232.3 115559411.1 113286711.4 112536912.5 113376726 115115517.8 116354441.8 112618424.1 110226189.2 114798042.5 110794036 110785701.3 112965080.6 114298321.5 112491448.3 119947123.2 119464942.7 119825861.5 115178352.6 13330.51229 47312739.67 12804.73829 Aspartic 115 1152.459822 10677049.23 2088.281202 24139985.13 21610769.53 23961835.6 29029729.64 25199900.94 27317499.24 25343580.01 25564814.31 27268793.06 25178376.83 27069884.88 26094239.09 26831060.81 22355342.4 25348356.91 23151880.61 24749116.03 25925302.79 26060064.11 20147583.01 22876954.7 2385.446553 34087533.05 33474422.55 34634232.03 36031373.92 35826828.59 33870832.17 33360620.6 35013550.81 34676620.42 34365867 36006120.07 34342440.85 34243702.51 34134514.61 34467464.73 33001009.58 33892073.33 35723631.64 34295058.01 33665514.83 36990233.27 33911192.53 35957872.76 35183375.44 4582.210181 11906040.2 2619.544981 Malic 115 407471.0028 466209.7414 456700.8821 64206517.61 58025047.69 59820348.12 68695660.12 65642501.75 61234072.54 62390430.26 56496099.1 53043392.15 55711255.13 63008536.11 58906003.23 55335411.19 57820216.76 53908802.08 55674659.61 55237535.52 60129239.54 53716232.22 50663184.11 55150715.62 294644.0916 3035447.484 3063330.595 3055339.544 3125177.425 1222287.176 3060240.549 3045480.932 2976953.544 2980142.596 3075102.447 3478893.59 2970444.589 1278504.28 3145953.274 3311245.486 2991996.673 2934330.368 2744617.246 3020070.666 2941853.446 1389328.72 3286668.401 2980192.527 3236559.395 226904.6184 347561.9516 412959.467 Malic 71 148254.6994 153549.7199 159981.1764 24560989.38 22165427.95 22808747.25 27033218.36 25423465.27 23163807.62 23658676.49 21937710.86 19872094.58 20515220.15 24225536.56 22375232.49 20903513.88 21937336.23 19773983.08 21277652.99 20400659.97 22451607.07 20633356.29 19503880.2 21253872.94 137602.8697 1140747.528 1200481.585 1104364.421 1164069.152 473125.5177 1112106.466 1112723.275 1140356.4 1106974.167 1151198.349 1261366.309 1082978.819 477443.7364 1132078.967 1219332.985 1120147.539 1191926.021 1106434.896 1134690.749 1101524.979 503730.9959 1225530.347 1136076.707 1151287.608 110109.2744 120282.6255 157346.5846 Ketoglutaric 101 292536.7739 332234.0989 523632.0286 13588178.64 12345012.71 12081120.02 14076944.15 14171983.07 13783662.25 11730339.38 12302461.61 13219670.95 12611735.3 15163910.95 13868065.11 10751779.69 14195530.03 12201355.84 12960910.1 12962848.37 14227031.84 12853304.9 14031742.96 14921593.39 434274.6824 7542665.077 9972043.01 10092754.5 7933944.25 1900345.788 8213186.061 8465560.278 7396566.091 10375362.91 7542052.992 10838278.14 8045300.959 3537708.725 8014384.465 5922486.098 5951127.621 8223769.6 9128120.596 7799300.131 6053138.898 2319423.744 7877007.532 8355589.397 9844446.846 341723.5328 488997.8338 231761.7527 Ketoglutaric 57 171395.1594 998005.0285 375530.5934 3772361.507 3552765.507 3328261.792 3730763.37 3532431.38 3503483.309 3090699.863 3685201.669 3463916.676 3345958.917 4049306.169 3609849.049 3199666.057 4083914.991 3626596.149 3340732.618 3785984.515 3737831.327 3542594.841 3849878.318 3744633.756 338403.3446 2107657.327 2055151.623 5364683.692 2249139.581 1489817.74 2610767.256 2335206.445 1812090.048 2137495.036 3073852.563 3027618.939 2196505.437 1946424.459 2581211.02 2331133.321 2873057.995 1464171.464 2347207.217 1805882.385 2126493.149 2059816.312 3305088.223 3541369.975 2270954.814 263410.2888 617211.7444 197835.4707 Glutamic acid 102 9384.956488 48198947.24 17292.41625 151245124.8 146214493.6 149065595.5 169675835 156272510 152765084.4 151172987.7 146755109.8 154678657.1 153382281.8 164027760 155613105.2 149732197.4 141077406 146342806.5 150880660 151653983.2 156972083 153764154 132141646.5 145681058.9 35667.17899 131966262.5 134539236.6 141811891.6 136826261.6 127292603.1 138324257.1 137747790.6 142051850.5 131452345.6 143780393.3 138695900.9 139721125.1 120252461.5 136697226 129658189.3 128360476.6 135280624.2 138774065.2 138139362.6 137213858.2 136914445.1 132486199.8 140422349.6 138509380 10418.34337 63154934.38 19973.53373 Glutamic acid 128 3303.91241 15023449.32 4327.035346 60777603.48 59036712.36 60517824.01 73156998.23 65062739.11 62671402.94 64040565.22 60275855.87 63255266.16 61368188.91 70477668.32 65485385.35 62951525.37 55939702.25 59554436.96 62355710.95 63170093.45 65338435.88 63891776.85 52372213.23 58654631.22 4011.469294 54175265.2 53543642.65 61023489.95 58904609.23 55749926.4 56568537.32 57939260.26 54950145.28 53281391.23 60338810.97 58753326.25 62780562.71 46831301.23 58086098.86 54741582.76 53878518.14 56397952.37 54711114.75 60134402.04 58621606.57 53608257.35 57318336 57659729.96 58466005.62 2601.198496 18038707.3 4392.621934 Phenylalanine 147 969.5332831 96380050.2 3282.215504 9690939.907 12895183.57 9578068.9 14868459.95 10869198.75 11496310.07 12326103.15 10212212.72 13171234 11161332.49 12938725.05 11795849.02 11359596.37 11557660.67 10660342.86 10311090.61 10352977.02 12697449.75 11346456.32 9916295.016 9610597.579 1568.079443 53575389.76 52268621.84 54535987.88 53306419.93 61754208.04 52234226.73 51635627.23 51384170.78 52983477.89 55863269.18 54484547.94 53520666.26 63613474.16 51685041.93 51164743.05 51904356.54 52472952.72 53954547.65 54711114.09 53106391.03 60364660.76 52201922.26 52591396.04 52357251.07 2557.7297 93977952.63 1846.616292 Phenylalanine 72 3232.169969 45029714.2 2559.984969 4138536.698 5528917.722 3989927.189 6271023.041 4680492.063 4803340.176 5270249.551 4405696.229 5675001.328 4737672.147 5549227.987 4974507.649 4959676.19 4915479.875 4657751.458 4355296.915 4334780.727 5339597.635 4801646.344 4115917.037 4194639.258 2433.927544 22800689.23 22703629.73 23496459.11 22767027.71 26659754.47 22143290.84 21970333.61 21998104.37 22708398.43 23765389.8 23269152.16 22363710.69 26875371.1 21789785.93 21639083.35 21846092.35 22282576.14 22726587.57 23493696.21 22303614.42 25968678.4 22363605.4 22282758.11 22097547.09 3368.224088 45152482.12 3371.242027 Uric 124 1605.483186 3362.743899 1459.623451 88274.96327 108551.8048 55096.71752 172947.8388 125500.3674 68027.62605 84900.48804 57633.90221 83858.22654 57085.75948 111653.2497 69805.68329 65252.83681 73988.14978 44001.38677 51574.87241 51954.02078 81856.83225 71128.0783 49572.09076 76059.34597 1172.673185 794041.3637 950469.754 824504.2889 848241.423 395741.631 630136.0135 778649.7834 677553.2113 636287.258 975281.8426 799798.0629 848568.5816 388957.3404 610913.7761 748396.7192 751417.6097 780602.5287 852129.8263 914176.4627 925212.2448 447746.1934 882278.3036 791959.6142 799215.0455 1041.788763 3929.673922 1039.367332 Uric 96 136.5103414 190.6254874 32480.19319 37054.90389 15845.61108 47784.28726 48217.65123 30333.01324 34785.55506 27600.27316 34813.69924 17118.77828 48541.19709 25346.40513 38088.51957 27648.76663 22450.7094 22795.78793 18469.46732 30716.08889 32410.19499 18786.91834 29278.72714 312421.4634 312241.3553 318218.1816 356808.2538 144605.9158 262926.1291 279882.6049 274750.9982 244318.9044 397366.2184 259365.7682 376932.7895 140698.0848 256838.7759 285872.0042 279392.1832 299776.8044 298705.7576 338179.5421 378663.199 161052.0147 320502.4833 304482.6247 321332.4526 971.5135283 Arginine 131 877502.8962 223159585 374415.5533 26217543.75 49841072.04 22933945.5 53041360.18 30616544.74 35548253.93 44396046.82 27003796.34 45085765.18 31383804.13 41114928.89 36889559.51 37438327.78 37136438.87 31364223.36 25083680.02 25644497.53 40206856.74 33376953.47 29925794.15 27521189.83 114005.5227 250066944.7 253194749.3 254967414.8 251802156.8 255598254.3 247307385.8 247367583.4 246002500 254083744.8 261601592.4 260413948.4 255805468.2 259526200.4 247015258.2 248455757.4 244993357.6 250982381 253887136.8 257331495.7 253516215.3 251996240.7 251453749.2 251848462 253313456.3 844843.2458 229350959.4 750609.7852 Arginine 156 43100.05552 17507376.21 24027.88783 1577287.901 3045652.068 1395449.957 3244393.681 1852787.992 2157114.819 2701588.668 1640773.481 2740621.788 1906677.979 2498238.73 2255083.408 2283732.908 2269177.232 1902442.295 1541048.815 1562430.5 2469989.641 2025916.41 1822452.691 1665463.534 3830.962877 20602745.79 21046040.19 21302077.14 20987196.31 21221916.27 20358408.57 20222981.38 20088298.23 21047485.46 21967245.38 22118046.84 21128514.04 21671725.73 20307884.22 20223428.7 20004707.3 20895189.97 21037375.56 21571180.15 21261807.02 20889021.51 20763372.55 20858408.1 21140476.77 47268.96121 18000977.71 43882.73224 Citrulline 131 1348.08604 60523.19237 2605.749526 68876.04051 82620.09333 66379.41113 84314.2737 85318.45248 76105.79183 99302.9078 66938.3044 101061.5662 73300.45654 76272.33801 74704.24994 75971.17216 90446.21108 63599.56165 62574.41879 53956.85262 88924.04386 73026.157 69619.85392 76515.99999 1499.065442 312749.092 310951.4819 332386.5865 299179.1351 337331.3416 308582.0381 303809.001 313354.2777 299394.3449 321402.2276 330487.4367 316572.7517 342440.154 304326.7094 297397.9301 317440.1357 320212.8065 322446.9602 313166.6194 310120.2697 311371.2123 320584.6896 303744.6652 331890.4696 2023.399337 58399.5416 2479.748073 Ascorbic acid 157 169592.4657 289184.6552 346545.3514 299433.4427 295848.4395 283286.1949 339413.2367 320454.4074 307509.2068 362460.9336 300286.7664 271137.4165 303744.4798 337604.727 303852.9097 287684.7647 379700.3356 281795.5195 292472.6897 288895.5974 300970.4272 324473.7759 321667.4643 330713.7484 438271.0099 76842.71771 96361.33973 85879.16441 136378.7492 67271.57175 87478.50683 73541.54731 65946.05381 73001.02789 52160.56676 90363.99708 34761.4223 48833.37896 95699.35275 46295.36793 81655.11287 85743.20719 89943.91817 83976.92606 70139.83118 69165.95619 103671.4662 120037.0236 69343.43713 139302.9336 279323.6039 228132.7296 Ascorbic acid 79 15830.69958 10530.93197 116844.3483 10557.68348 22865.66543 17348.02075 16791.84759 8262.049506 31962.98842 12630.11409 9957.172616 4041.947147 17922.97247 9633.875875 13363.1825 6939.567678 17015.60286 6872.892965 15506.43963 7584.957696 5547.920297 9690.690503 10545.03537 2352.055263 6939.585678 8260.37405 27372.3372 12347.64965 5023.698952 11328.13945 14251.91701 21584.70124 28293.68339 27213.86415 65368.77339 Glucose 59 4097.11549 392687663.1 31124.30311 26189291.85 56602194.74 22162556.8 61569710.1 31565454.3 39298334.74 50684263.73 27319690.4 52372532.86 33279192.61 44131624.92 40243398.71 39532878.18 39610021.89 32384753.42 24830749.64 25634273.89 44438662 36128679.06 31362034.65 29146194.47 5882.98046 295115066.8 297391545.4 302063832.4 299931628.3 318638711.2 298881090 296680409.2 300350566.3 299872583.5 306272055.2 304960155.7 301097468 315925439.1 295935935.6 295361588.7 295055002.2 296909941 301379950.6 303093836.9 298538965.7 315900255.1 296251900.7 300243714 296085333.2 11190.32177 392855131.1 82253.53258 Glucose 71 212708504.6 11156.57734 9386965.463 20409201.67 7965918.04 22110179.95 11242454.88 13888054.02 18355991.94 9857083.986 18941875.47 11836168.9 15681122.55 14406459.79 14201232.71 14066931.31 11547344.23 8904413.839 9327308.608 15751215.38 12864569.89 11116775.31 10518053.25 349.283822 139842609.6 141406091.8 142597176.5 142309038.6 154063813.7 140529479.3 139327406.1 140522120.3 142373075.3 145126531 147736856.1 143557704.5 154074846.5 139922900.3 138561410.1 139154641 140737427.8 144125016.6 145247089 141881919.6 153621083.4 140270500.4 142076897.2 140339694.3 8671.500165 215737266.4 41643.85754 myo-Inositol 161 9839.637781 8000912.414 16296.43974 3671279.096 3861621.082 3465006.432 4481190.744 3686174.25 3849334.585 3971049.028 3629992.575 3906405.203 3834094.678 4250758.152 3897091.02 3772780.749 3872344.73 3699828.801 3422652.553 3511860.244 3755282.132 3438112.071 3228893.916 3384728.775 4410.126103 8536310.333 8348095.28 8801587.281 8537291.929 8501993.03 8198818.261 8185688.084 8524027.25 8278307.947 8909080.66 8695426.609 8682244.553 8826730.311 8233160.528 8301564.598 8336439.947 8454687.288 8379387.361 8804826.24 8328114.769 8676648.271 8622557.649 8429051.165 8569352.344 7004.236167 6568549.771 7155.633618 Citric 111 7239.431758 170202329.2 178147557.2 200524484.1 191665217.7 203039253 222373396.9 205536273 189790270.2 188783255.5 205655086.4 202349653.8 216713938.3 225136532.3 199280540.8 183409741.3 183712862.1 198059697.7 189693406.2 202139264.1 201204241.2 198871073.3 839246.6907 15974539.76 13924737.52 11793817.72 10858763.06 3796016.71 9184221.247 9143358.726 8977534.489 10126818.3 9134577.708 10441701.4 9743098.89 4319068.001 7865660.103 7698105.717 7320887.671 7590048.796 7890473.245 8043240.719 7489105.664 3264142.969 8645284.132 9065320.734 9040497.633 920.9641734 3101.891154 7060.502388 Citric 173 1047.365623 62035.10408 14626994.81 17521319.66 17745149.7 16676545.99 17716867.26 19394125.26 17909809.11 16180141.36 16309171.94 17697815.31 17204716.8 18737236.54 19510613.08 18057482.73 16089182.4 16035942.4 16917281.38 16299306.75 17821852.92 19106255.58 17365895.18 125147.4844 1644524.717 1515934.997 1337658.058 1173956.425 451424.446 1057532.007 1062456.409 1059111.501 1145211.146 1065782.672 1215354.46 1109510.902 564574.8047 922652.519 894030.1606 855307.9815 880132.4177 933044.8732 936847.0176 877480.1226 505440.8643 1025319.089 1046106.588 1062660.314 29823.68656 Myristic PAR 100502.9657 616996.395 124270.7954 1307327.892 1247922.373 1244981.394 1210397.607 1308496.005 1212162.455 1234118.52 1788072.145 1116325.791 1012071.925 1284705.133 1346188.934 1080029.036 1599520.035 1176746.494 1070622.3 1011007.86 1212880.327 1188909.742 798505.2929 1314099.397 139636.2221 1885586.085 2244912.547 2163247.537 2431536.996 1076885.324 1946077.13 2241854.375 2024923.966 2818863.825 2099363.248 2237425.004 2541209.994 936529.1881 2221218.624 2759563.448 2245312.145 1896778.496 1723834.869 1924983.493 2213252.521 815911.8906 2259137.349 2051628.101 2820468.677 134784.7668 617408.5859 155388.8486 HEPES 80 946.3503018 164404767.3 1579.532344 2516016.374 2376945.194 2477144.364 2957368.799 2739284.253 2871000.432 3057205.349 2443381.194 2427814.145 2564987.513 2937570.822 2769700.135 2829026.433 3343373.124 2629665.433 2503705.892 2662755.857 2825635.145 2710216.401 2664724.068 3244122.168 1018.930223 119807.712 111756.2933 109349.6834 99463.81618 2328.096449 93650.20866 92259.71507 74531.64132 106338.2761 115518.4733 114537.237 87284.92481 6183.547659 98337.10172 73171.37596 71896.34824 88097.22649 106377.8811 106494.9109 106454.7593 632.8944036 104694.9736 75016.50283 72322.77515 783.3579542 163371050.9 3615.558906 HEPES 107 762.4764504 4123162.204 1108.587674 76523.19326 59315.39031 52434.47549 72544.33286 78694.18345 88244.47793 80490.66536 58280.87365 62501.28114 54222.20002 79758.52807 52564.23555 75098.83911 89011.18265 59495.04864 57690.26371 55918.44926 77206.6791 71949.51906 67910.5053 82001.683 918.5860746 1995.655716 3273.895037 2475.394547 3154.84285 911.5104332 1034.842378 871.9000514 529.0388102 1583.320797 1569.890261 4759.618237 3498.139904 459.6282312 4432.024266 1085.591643 2192.456012 4478.21204 1775.210112 4196.084938 2365.856798 1087.27093 4848.187432 4175.983647 4563.166691 393.8833307 4351912.76 549.6368249 Cystine 120 4315.76964 40338531.21 14821.88603 341497.0515 826247.4662 249438.5481 1046939.564 361961.8678 632798.5792 1216296.965 391211.0388 953968.0365 281913.2452 548496.8013 511494.3612 855724.1 312563.5986 424474.715 209394.3199 174315.3681 474888.3132 420617.7935 241249.9107 354519.2891 2003.960564 112240090.9 111347592.2 118028036.4 114434834.5 122162422.3 111209918 110711070.2 113824292.1 114186969.1 114629947.7 116742556.5 115316393.6 123849708.5 110847700.9 114192024.6 113589389.9 113046204.7 114650459.4 113972310.8 113470175 125077478.7 114890746.5 116305316.8 114498242.8 16061.27337 45155947.84 10102.3573 Cystine 74 1157.941713 11842841.24 3718.900521 83307.22493 241531.7436 31171.21696 313170.2145 108983.1882 191719.4686 334750.7765 114453.5181 291638.9402 84228.08565 147764.7636 160462.2299 255785.8854 94196.08176 122623.1632 36786.615 68744.76604 114070.0686 120859.5359 61468.48055 103058.3652 381.0387482 39022011.89 38675796.14 39902577.56 39062110.22 42139507.27 37783589.86 37481449.31 38439507.77 39072849.61 41878971.3 39941169.57 38192544.39 44189882.05 37374950.36 38551074.77 39023675.42 37507346.55 40060353.11 40502247.42 40088508 43401751.8 38693067.09 38640714.58 38988070.94 7009.788235 13585647.91 4977.426887 C75 209 14664.67911 49473.96085 13565.08589 53849.43808 1382614.107 3206007.11 28046893.04 13911283.87 35180215.89 78812932.78 137733.3447 1251927.372 4748925.286 24812217.84 19724057.45 40313089.39 73473216.49 73877.51368 809408.1942 4490700.982 23245098.89 18834078.22 31525908.82 65787296.25 8671.680682 60399.93369 6014176.802 28393589.62 96599218.22 51743.92752 82185370.94 133503299.8 187477365.1 74470.0115 6237117.179 28970874.27 90895188.84 41666.14844 81241875.03 134470307.4 188249582.4 61624.56941 5870155.833 27959911.49 91114232.31 28402.70263 82056908.57 134572224.2 192615510.9 9106.456827 19111.50749 11296.74659 Palmitoleic PAR 103828.0579 225147.1713 96923.85399 2631369.522 1559107.266 2578580.633 3771382.352 2785629.648 3438755.602 3732388.805 3405923.28 3704100.48 2076830.606 3016656.393 3404042.532 3627485.232 1451808.434 3224878.562 2737378.639 3079357.814 2800459.638 3209886.638 1131205.076 3188966.668 103572.0156 1431491.88 2618171.763 1404974.217 1330304.729 1768543.711 1371846.61 1223107.649 1165583.088 1453332.271 1559360.618 1440831.724 1288414.991 1781193.005 1342011.288 1359189.697 1185469.461 1609569.052 1320926.038 1405960.827 1263556.48 1672100.929 1284770.244 1398562.165 1212896.937 100790.0953 198803.7251 106769.1537 Palmitic PAR 583471.1518 2351663.95 568164.7731 14156208.87 16318146.85 14418121.61 13873743.1 16405110.36 19661349.56 14029752.52 40869423.51 13939766.32 9776729.685 18037805.68 12826266.43 12462318.2 11565202.91 17782460.83 12487709.86 11043506.15 12136170.22 14260994.74 7976254.694 12870703.88 593165.9521 22399272.29 32758234.71 34265966.5 28735843.29 36348326.87 20398213.27 20927426.2 30576919.38 28948084.17 26611307.66 30154436.26 19407983.73 29105852.61 27239156.35 25324223.99 14636202.2 26743566.45 19898341.36 23915717.75 17336264.2 16217106.14 23291152.14 28667360.88 18252277.68 586427.0056 2019714.058 562926.6852 Stearic PAR 99666.83255 228043.6088 97056.49025 623833.8544 1062752.302 583063.3216 596145.8882 663730.2981 739531.5166 625624.8042 1421872.863 650628.123 419964.2425 705820.3646 699291.2036 551170.7316 440395.7192 660425.8652 512264.5658 496240.6189 556613.2155 596373.856 397054.1213 591489.1972 119095.8476 1039395.144 1867269.154 1092395.592 1028992.544 1519704.441 937940.6822 878123.2223 963138.2786 1095863.303 1123371.889 1053231.339 910645.7622 1457723.85 965724.8009 1206277.497 816778.0431 1094940.073 965688.8035 949966.9544 794808.2934 1221085.672 892515.5259 1201805.645 841450.0256 104654.2084 223208.1479 110985.2816 Penicillin G 289 7986.71148 4417.0895 10413.762 8384156.036 14733873.91 7461297.054 17015649.84 10040384.83 11394619.47 14150455.9 8581347.825 14586009.54 10323448.45 13354626.23 12187746.85 11918734.36 11140476.25 10142449.8 7785908.714 8391959.886 13328421.08 11452523.51 9332731.384 8922113.24 11453.679 51040077.24 52148673.08 52231423.65 51996068.02 60733671.53 51682418.88 50126932.75 50776128.42 51473866.63 53163035.57 53223961.45 51942559.67 59974572.13 51685668.44 50883941.98 51087733.08 50226547.71 52502164.51 52362193.42 51350320.34 60371594.61 51049309.69 50997426.7 51434896.99 17426.05037 3180.696 11808.293 Phenol Red 93 218.749 37553441.62 562.554 2090436.65 3691812.133 1516811.414 4516893.906 2086740.296 2769347.139 3607140.031 2017696.525 3796039.585 2540589.735 3185637.057 2990954.093 2939590.465 2567193.679 2422640.036 1701158.37 1986378.637 3170728.291 2701657.373 2216795.478 2092651.963 370.3195 21192745.72 20087027.71 20853030.52 19797876.39 19266565.42 18846797.1 19607139.08 19366873.63 20694731.54 21095287.16 21251794.14 20420461.3 19957703.32 19325707.6 19130413.77 19248465.69 19800250.05 20123861.59 20513374.57 20117880.78 19163139.66 19803654.76 19272906.59 19759683.49 433.473 35248787.21 367.31 Phenol Red 195 24297093.04 1258302.827 2284717.5 924778.1865 2768930.412 1351643.596 1772205.304 2253770.178 1230259.046 2407682.233 1523557.506 1926167.422 1892754.215 1931410.441 1598783.097 1511924.096 1037127.384 1306283.835 2028817.381 1666772.795 1418883.811 1290142.622 13486302.93 12459175.83 13132835.4 12380582.66 11996589.96 11724101.88 12113285.17 12578964.53 12738007.66 13439145.48 12914770.93 12866097.03 12561624.94 12131437.34 12161134.4 11867740.97 12237694.86 12450780.2 13048802.31 12383127.44 12120135.9 11955730.09 12161876.73 12634867.69 22840408.81 Riboflavin 243 2020.721508 27066.43338 1189.521695 4705.629955 8786.089989 4500.518078 5610.792531 7453.971701 6287.695314 7480.678896 6399.406139 6739.566042 8385.615279 5797.9462 6336.827272 8235.371342 5875.442006 7107.18303 7147.689976 4180.529348 6380.847809 6059.976898 6814.552705 4919.043784 678.8405647 27266.18422 26395.7257 26215.71981 24066.90203 21402.53834 25453.5211 26453.9942 28932.80085 25487.65645 24873.07024 28730.42577 26904.19562 24225.08338 25107.71175 25357.43577 27640.63215 25511.07945 27353.13108 27129.3634 25737.36277 24113.45127 23267.3879 27402.17525 26783.60027 1412.229218 28418.92761 1628.894214 Pemetrexed 297 956.4668984 673.2188923 1238.104361 674.4236539 1296.291638 634.5905835 342.2420503 851.9122557 588.3816361 757.14521 532.4828111 451.3093397 797.6570721 168.114705 1190.540293 748.7477891 366.9970577 320.0349554 750.8711503 493.786476 642.9651556 584.4329241 973.2696205 687.6809066 1352.239666 554.8288621 427.1800346 720.9829675 588.7897428 779.0853014 598.0742046 181.3302595 1161.960178 1026.887452 463.1503876 332.0379299 1223.964449 338.1524204 1084.121674 819.102242 706.7943252 498.7933537 427.8437015 440.4665241 358.273193 506.5435723 500.0473982 1091.7123 297.1263594 614.5188576 457.5672882 743.1791533 Pemetrexed 321 341.7299313 172.212837 175.2146463 319.1211122 184.0147078 182.8539603 212.6221232 183.92574 318.3953811 407.9001708 223.8385852 710.9371841 154.0858292 135.0423246 198.983163 293.520023 138.4680073 199.833838 359.9064467 171.0169831 202.5665776 Folic 311 1575.112119 10814193.81 3664.418005 151561.38 278180.9918 125290.9757 341981.2214 171813.6488 238890.2966 291717.0413 180908.95 294683.7983 216296.7674 250735.6647 230085.0672 242580.8744 216108.7538 193940.3 139896.3159 169821.7466 250651.749 200528.9546 173962.4294 153586.7432 1266.885859 2242795.198 2163165.373 2188794.954 2238533.628 1948105.752 2048773.272 2197661.79 2081942.533 2141482.772 2232356.724 2315477.605 2167519.835 2053404.99 2035859.457 2070292.369 2116526.685 2179061.88 2093681.518 2324676.795 2102072.508 2009157.109 2256655.34 2118735.332 2229629.718 952.9275605 10657454.26 3028.369045 GSSG 306 41700.61248 12041.97074 10110.59143 10702151.3 17324243.6 8944260.455 21750121.42 10827276.22 14466212.47 19206635.01 11917441 18435496.41 10516082.52 16219133.29 14525158.84 15691186.31 13630301.56 13660957.87 8955276.166 9651325.716 13493236.16 12542352.66 11005793.43 11106681.12 59725.53681 45123.99677 34475.23204 28410.96592 29926.74683 19621.56589 20964.72515 19291.85988 24723.04052 18439.86414 17877.15496 17950.44069 17255.5092 13023.92505 13397.96173 13476.38734 15205.29784 16610.80655 13749.01071 13188.61292 14978.81843 11773.16045 13087.12271 14061.73029 12446.06544 6322.00914 5227.962535 5517.664823 GSSG 179 3809.042923 1618.487583 876.3960354 999249.6809 1623145.825 838815.3646 2039813.234 1006680.671 1305868.48 1748038.152 1063461.873 1637725.272 955550.6384 1471934.867 1286822.645 1381785.643 1255479.805 1227996.118 807453.0941 875101.7882 1264887.349 1148901.202 1002636.195 1030006.015 3935.794027 4805.139678 4477.530103 3335.674505 2276.996509 2515.272258 2222.469084 2182.383271 1659.255651 1733.271959 1698.288483 1551.243065 840.0840101 988.8937262 917.0919451 1531.909477 1664.237344 1665.105817 507.4936662 1640.566951 810.1287921 960.3632808 1068.017826 680.3282793 1419.247641 312.7254114 276.1175648 262.9455097 NAD+ 540 1124.482128 699.6809699 498.9633178 27092780.42 26717385.63 26365245.81 25652527.53 26563868.62 27009661.41 26525543.45 24604432.53 23300590.5 27677590.53 27375863.7 27340604.83 27436770.83 31508045.6 25773276.34 26287741.61 26677103.14 27169202.77 26657202.38 28440476.35 29272403.85 3683.830989 5847.599089 6621.053039 6541.278498 7451.203508 2091.992426 6564.150894 5559.577129 3131.425002 21071.62186 2926.938749 5064.649031 5292.846409 429.2416542 14619.0125 3224.715668 6190.529604 3405.990506 5934.773338 11639.67361 7781.771838 1402.887901 6389.694712 4516.798302 6134.678125 387.2422244 386.4554607 669.8381812 NAD+ 273 5607146.017 5605172.854 5606414.054 5409573.806 5527226.085 5527270.988 5462155.412 5093822.241 4769937.026 5705392.007 5573205.262 5544497.772 5522061.118 6444946.652 5220628.854 5206121.596 5566930.785 5466110.085 5316073.474 5558789.547 5823021.297 158.1213596 328.6501671 159.2412423 74.4508037 94.62427468 2834.551302 152.6862619 260.28558 133.4983805 1575.343237 317.7744245 516.6936399 78.29510352 61.20177954 213.0335684 NADH 408 157.5598835 722.6273136 221.4218299 4278514.203 1773917.997 3312040.1 5536024.978 3536454.355 3915284.062 5808729.278 4559412.088 3797670.721 2823928.151 6003811.926 4048998.656 4581169.75 3816032.059 4773300.666 3098504.913 3065331.842 4356808.4 3567482.777 1974533.795 4641157.078 301.4274422 406.4323292 408.6158075 645.2378989 536.8964915 378.9740728 283.9946606 864.3714888 380.1505818 1553.306117 460.2644387 904.9560519 1130.484487 568.0042308 1517.495289 959.3124409 528.8771752 1371.649011 384.9336739 382.5451109 314.685315 454.7986322 516.2067445 304.8979227 1257.115117 229.6863077 300.4169638 162.2366874 NADH 335 1190220.232 496401.1163 981724.8582 1730802.811 1091873.02 1191730.261 1734153.77 1460983.953 1133996.201 844904.8426 1830053.697 1242188.047 1360844.296 1106909.841 1456648.735 905185.9788 887934.2978 1251369.963 1076926.835 580407.7392 1364917.181 NADPH 408 153.0616752 186.7634567 99.59485397 21851.82176 562158.816 24118.31574 22557.11376 20606.24824 21400.25144 22625.98896 20818.6107 17885.02453 20453.41636 21933.16737 22447.66213 19477.51592 116208.7939 22087.29195 17431.50548 20061.87392 23700.65485 17641.16156 329423.1277 21880.62592 461.395251 1090.095067 369.9096285 274.4384747 483.6120253 539.0554687 201.5197746 286.4374538 276.1528609 219.1419634 200.5090727 188.3325606 439.100934 389.4829035 226.593163 190.3313757 189.2310004 301.6688044 182.7491319 189.3922337 175.4543447 246.2080412 353.8813876 487.6352032 337.8778737 263.5650401 195.3794041 181.0128885 NADPH 328 2281.344327 129687.8531 1834.767539 3340.799497 2864.708708 836.7309448 2212.14086 2185.592039 2851.193842 2838.380904 3343.565016 3188.320582 2017.481965 27549.43012 2109.174239 3083.938137 2870.764205 2950.219685 2192.951135 71276.01317 2164.900251 35.7279704 71.21418211 48.5966918 35.61852642 35.74581626 Coenzyme A 79 3311.365407 1353.056419 1847.246065 1614626.574 1004328.421 1481871.657 1439329.786 1632249.334 1628643.889 1671450.444 1658893.157 1331324.659 1643535.637 1753255.647 1733836.642 1941825.767 1757377.296 1727560.523 1568410.507 1801572.192 1683903.469 1683323.288 1301854.941 1848843.135 2912.391237 4303.822848 1100.071632 990.5569044 1269.936589 1099.051646 1246.251757 1117.947661 2473.760078 1230.028133 1095.690661 909.3544162 1974.267129 1632.032844 1283.028672 1557.824684 1519.187671 1650.052267 1282.3069 1319.468823 1530.293555 2023.164133 845.0763739 1850.907663 871.9182031 1024.648271 809.1069779 871.2010707 Coenzyme A 408 262.3164422 79.63407555 601841.822 337656.6394 540766.7436 499396.8843 579015.339 596280.6219 606739.2299 617624.9192 450765.6809 584658.0685 677498.2732 628183.2808 755695.2853 594225.8747 661934.8998 586590.6273 639656.1459 625222.845 644902.0597 515398.9432 696566.1117 1260.22466 668.362013 405.9400167 275.7506177 416.2254598 574.1758707 410.2665253 221.4018 665.7997833 340.0064113 500.6765741 418.1572297 237.6520332 183.7201343 226.3038091 411.5555796 163.7486566 73.55603589 427.2122032 182.9461892 164.9034051 86.649193 325.2614827 433.1575879 329.3608974 80.69441093 82.86468011 FAD 79 3175.411895 936.9493837 2022.965018 1438520.452 1067218.509 1269861.572 1451628.51 1438965.53 1335142.501 1321870.749 1211967.697 1049612.845 1217664.162 1599345.739 1364787.449 1312816.081 1479056.488 1363020.691 1208021.002 1264961.878 1391593.835 1396085.722 1167699.583 1485734.686 2029.194522 14687.05842 15314.61998 20729.55936 14088.78864 15543.00484 14799.85507 6574.214052 14543.75863 10995.12703 14989.98988 16739.06959 11759.40956 13659.29909 15465.43247 17029.05572 13164.36602 16098.05307 16492.4095 16160.81986 15704.01379 13258.67436 15547.26986 10736.19781 8935.716189 1049.063702 1908.032857 1515.391794 FAD 408 90.65484081 107332.3589 74251.49143 93038.70796 106895.8375 109242.713 93787.13126 101571.6367 86693.26411 74075.75368 89700.51299 113812.4666 98980.39507 94756.79357 115446.6969 103145.665 88554.82801 100083.8961 97304.17886 104653.2041 84000.31918 111783.645 127.1562115 772.0156676 612.9654397 1545.247823 931.5533013 1507.947995 512.8395418 1289.725264 1644.779428 1215.549296 689.9940398 1347.946113 1003.450991 1320.670181 1668.781217 1470.492261 1167.910087 530.8578126 853.2131774 1213.567897 495.2752539 863.3060159 1567.803499 654.3629666 1225.533593 41.38330573 Acetyl-CoA 79 1226.265197 505.3759308 658.3840382 1597098.204 1384321.237 1585039.689 1519791.911 1701077.601 1667571.209 1469974.945 1459444.996 1384077.126 1652921.645 1695972.284 1789200.771 1725126.779 1684039.249 1576817.892 1564448.058 1702779.541 1605080.607 1768866.311 1603166.024 1640687.303 2448.579798 1777.656066 947.7568692 1859.402799 1193.985042 1951.421645 1852.504505 1293.751768 1616.357131 1106.611006 1681.831133 1836.283163 971.9594287 1422.059793 902.3428895 2296.992846 1749.613135 1034.829964 834.6630232 959.7186225 1142.486363 1081.946332 868.0261802 595.4457001 1877.737455 686.8044619 509.9848701 588.7182909 Acetyl-CoA 408 189.7276363 606217.9858 553591.3035 619168.8761 582306.2319 627591.7016 695692.7192 583790.7332 586802.2138 566825.379 667059.1863 651411.6479 732390.3771 688273.6049 702774.2333 639398.0994 642931.9726 674703.049 669889.495 679740.6577 648358.4317 698313.7843 253.1755456 240.35497 357.460114 248.1522864 74.34774234 144.1910727 511.4886514 258.2481116 356.0117111 501.8782142 253.8764093 247.1221403 129.0450708 66.40537177 284.2931429 76.78696062 164.7764635 118.2833793 338.8807952 301.5060312 136.1609187 216.8135388 255.9866323 195.7208593 205.8881031 56.45129095 67.57097835 Acetyl-CoA 461 251.9876861 458402.3823 434967.1298 474633.0777 431174.4866 469051.8827 495637.8714 431958.9329 449273.3801 428415.9017 501067.8501 496850.6308 545509.5013 519609.7008 526126.6397 467187.2517 464066.8893 509980.4574 488207.0271 504795.04 506572.1349 508198.1886 513.2581295 213.4735087 138.7192542 284.9932183 330.0665688 192.8207809 501.7935164 262.7423492 117.0569321 135.3932386 322.9044363 124.5037696 327.918566 133.4483853 176.6260911 132.6664298 242.2210974 135.3839724 134.1404996 201.6578069 256.858484 71.08152323 114.4322759 224.7304076 190.9618099 60.18796531 Propionyl-CoA 408 135.3145653 134.698657 200.0687158 16907.00381 13468.58565 15237.26827 16395.8588 19511.48941 18561.76165 16807.72174 14930.20859 13604.87042 15084.61054 19092.31596 18822.50626 17826.93709 20140.36652 15999.42817 10180.0079 16033.21647 16493.7031 17585.02663 19008.44646 19671.56276 181.1672744 384.6379785 425.2796042 627.8961627 545.6175843 255.920507 203.2029446 455.6665532 325.0556401 512.083653 297.2964579 211.2068737 616.7104076 524.3188017 371.7264106 362.1860809 742.3540789 709.1495922 389.7114731 514.2766912 230.052022 543.0453067 358.3936834 470.7976182 189.8107356 154.4940387 268.9978692 152.7596995 Butyryl-CoA 79 1464.805123 600.871921 265.8115034 187567.7633 165658.4419 196506.322 214002.1179 188327.4754 184576.3485 193477.6198 170278.7889 160011.6174 173123.9731 241823.0121 204053.0577 183567.2512 229047.3137 164318.3018 195949.6934 186152.1317 243390.3502 183034.7201 158527.4365 234096.65 947.6958945 1225.960537 1505.936032 1316.307252 1206.286935 1161.385195 1267.906845 826.2842815 1175.01632 3024.112241 2241.170906 1305.301722 1300.844723 1442.466337 1259.947347 911.4214314 678.2883303 2238.149648 1464.763203 1286.081816 1958.903199 2510.931582 1471.735116 1710.399727 1380.950726 878.2335483 634.2536583 568.545575 Butyryl-CoA 408 155.955417 89.89379908 35.62509045 76670.58428 68502.71429 73237.91168 95189.43805 78331.41979 82782.15969 79953.96026 61457.51691 69825.15082 76338.59347 105695.8155 87491.50234 76100.22684 101608.0652 78484.09179 87917.04002 83255.61762 104907.8895 74883.54066 73679.78097 102500.8838 72.00442947 351.5889772 323.4664392 327.4997277 348.4718647 270.8652482 317.3478346 300.928286 205.2536143 443.8136084 435.7555419 326.2449649 279.9810419 309.436781 238.1474369 330.8730595 212.5176728 258.912902 340.1897179 297.7028609 206.1262463 255.8678042 212.0036132 281.6118566 554.9977864 35.11773414 86.05121447 78.03540395 Methylcrotonyl-CoA 79 1330.723372 249.1254854 585.5099115 266300.338 247521.0018 270228.159 251011.9342 284919.6138 244975.6131 227412.5977 240596.809 204724.0864 275453.0575 290545.5393 270190.5513 249484.9841 326618.7642 263282.779 285386.6143 297220.7312 276645.2864 299470.65 296506.2583 291255.9721 867.3484485 2181.659935 2442.33431 1993.503915 2336.547298 3318.736076 2712.924706 1836.466661 1836.119327 2423.204115 4140.942875 1154.260132 2835.359336 2630.294937 2565.663331 1842.167206 2256.623992 3203.538715 2025.235523 3282.338736 3349.018984 3093.967739 2351.181866 2886.157567 4999.134671 2019.835528 999.9766501 927.1699666 Methylcrotonyl-CoA 408 228.4016622 28911.93754 28016.49321 33159.64757 27538.67291 27928.57455 28036.13769 27889.84174 29776.94039 22946.17404 32941.55132 29229.5845 32284.26186 29812.99405 32565.87998 24923.16983 30386.26899 35975.90012 35314.58219 26889.4216 32013.22033 30707.59266 81.45913974 281.8194617 416.9702102 172.0024442 352.2114585 409.5274894 354.6981355 319.1849511 398.4349683 243.4081651 428.420021 1105.996612 333.9235457 247.0352889 269.6729515 385.0099826 469.6585654 572.6286663 577.5818157 321.1651751 94.06597579 401.7429472 292.3161636 350.8616046 366.5556296 78.83951379 81.86736781 Malonyl-CoA 408 38.60024465 127.1152052 89.93436045 30394.87362 24646.33073 27726.58538 37798.20113 27562.74497 31892.92292 43452.1471 26629.36127 31822.87759 33316.97663 40761.74219 34370.54935 36824.59526 39383.27278 29853.63416 34474.24258 34994.94887 36870.28933 36724.31379 27144.80461 42395.98878 227.074362 114.095636 480.7966666 167.5938422 128.263647 386.9497301 194.4250638 121.4537198 212.0232183 135.3382817 162.569277 203.3944705 202.986712 327.1006326 149.463459 161.6296305 207.0263253 331.8421723 199.7723877 233.9693972 223.6681336 159.4684986 350.7975504 270.3883805 258.3464439 137.7869266 209.855893 356.0927475 Malonyl-CoA 426 16230.8102 13048.28596 14370.71741 19249.08924 14689.4553 19765.80806 17381.45696 11883.20097 13959.63854 15191.30403 20182.40078 17083.17814 15674.50664 17788.59236 9072.682611 18382.26447 16888.54184 18418.28298 18881.07625 11588.21867 24220.98365 Succinyl-CoA 408 239.7538675 122.8605381 61.40022624 16748.7767 10433.53152 17293.34023 13350.46819 13857.13735 16872.33109 19770.22886 9631.036461 13079.7086 13654.70777 14193.27095 17442.69375 20496.36097 14026.77307 14007.01141 15474.8018 16113.35611 12702.10445 13727.6864 15121.67544 21219.47316 221.4705795 225.734356 192.2985154 367.8216481 313.4646398 288.5266038 319.6925385 289.8785963 240.3684823 307.2509611 128.6454498 195.9463881 353.4725405 688.3102447 199.474777 532.9551561 243.7133671 355.2536309 240.8568403 121.8397162 343.8495272 305.5458343 416.2668967 120.1897411 185.9861861 110.4495514 181.2296963 118.4861533 Octanoyl-CoA 79 947.5075822 89.12647332 446.1477595 4676.703117 5778.345686 2214.305683 5772.466382 3228.408957 4092.752549 1991.368501 9026.300272 3449.116087 4296.029295 6744.305678 4972.271452 4410.421599 2009.023938 3235.871453 4874.47504 5033.683172 6383.74001 4203.111194 3743.052044 6211.241041 813.8628794 550.7370459 253.9264565 365.661179 509.1160798 170.350464 374.499013 413.6828741 1089.336178 283.3641241 342.1306127 534.9381483 602.4432036 545.7591672 557.7921652 350.8673233 271.197593 330.6181431 419.9088022 129.0326738 319.7346978 405.0961937 453.294873 273.483981 266.5803735 1276.366232 343.1468418 161.8266297 HMG-CoA 408 67.26349835 67.10208683 179.4308262 51257.6458 49216.27889 61618.69826 49932.25537 63875.07108 63394.42872 49283.72692 59293.89518 52122.52532 63586.71092 57976.12713 67411.4499 72997.76663 59219.55753 56846.09654 58105.34583 55814.25867 59898.07596 60776.85336 50010.5675 56779.43938 365.0385438 222.5772251 378.9962085 221.6759347 313.1936014 136.2164639 442.2257176 394.872099 272.4159101 354.2090112 164.6984202 859.5285632 202.0851187 214.7225712 327.1359609 157.1265938 226.7590335 286.2940097 208.8410742 350.385235 151.6259364 141.8358875 289.966072 364.1669019 207.0559241 212.4168077 201.6118923 64.89057979 HMG-CoA 426 18196.25259 19633.76252 26905.24311 25059.83657 24602.78283 27663.14784 21645.79898 25042.9592 25261.41278 30834.00437 24847.0236 31334.91887 27925.26948 25553.04704 24061.27413 19700.14175 26379.82714 24939.17654 21301.69619 21661.94937 23450.42584 Lauroyl-CoA 408 91.65504443 118.8556526 132.4447421 9821.110123 9593.813114 11352.52967 12979.1053 13577.46758 18394.26219 18369.90657 9151.194031 14254.71179 15884.98781 18490.74522 16718.23058 15507.6632 14093.79994 10604.26473 11049.70614 13642.62139 18054.49558 16627.57208 11038.22265 25517.84785 292.8473457 255.0185766 182.0459086 473.9979238 240.7487082 318.785517 350.8835269 286.7609254 381.1141301 321.729204 223.2353795 398.5210765 158.4943103 382.1632292 318.4111853 285.9467157 169.176979 365.9529221 197.3122109 104.95214 138.3075737 166.4740573 449.7449341 346.3610568 382.5937451 279.5155152 223.8871582 182.3890246 aCD 161 246.9144362 370.6720754 548.4279356 287.8247684 266.0627553 142.6435522 444.0370287 807.6993406 155.5819617 143.6978858 138.1217291 140.6061704 430.7753078 147.1020403 280.8961856 274.7030752 523.3105421 458.7934118 129.6254382 441.5100479 556.6909343 539.6189829 131.0899238 568.2406255 137.4331724 274.2770978 383.7828728 555.6446708 376.895468 282.0964405 274.2213311 422.7349207 388.7279328 356.2697277 164.5198895 422.4071807 406.9728328 389.99058 172.1791892 268.2762009 282.195098 249.5917845 146.004986 133.3420426 396.5393518 167.8099395 302.911176 257.3894599 137.4371862 aCD 101 154.5493749 129.4191406 169.3304659 136.2201439 127.6478758 133.7269805 132.650406 121.9884984 Myristoyl-CoA 408 58.721626 98.45480524 209.7081666 113993.8844 77738.93458 126122.7976 155371.3042 125349.5619 113882.8721 118756.1256 90789.95269 110145.976 117592.6687 163956.6362 125303.3302 101968.7032 119711.2548 103013.8284 117152.1403 116782.4366 138431.882 128614.0647 62378.53901 137274.0742 161.3220188 244.7135902 148.2035606 433.3055868 428.0269061 437.6531218 529.4762776 255.3763919 315.3062788 379.9697488 810.5551645 528.6405481 546.9681505 640.9565964 625.7005677 472.4587078 299.109988 276.1056953 408.8507929 282.64367 239.4511892 425.4315671 110.380398 170.9209847 424.1558903 185.3494157 201.2181778 243.6905938 Palmitoleyl-CoA (16:1) 79 885.6218845 132.639249 153.0402465 235597.8128 126093.062 236878.722 272117.3531 239765.0559 189089.4686 192153.8765 163659.8272 162393.6606 192376.7756 251283.1283 233119.8159 147142.7504 154795.1918 171941.0381 209690.3039 201477.3617 227102.581 218684.6911 111087.2578 228028.0265 803.3447752 2181.819517 2876.733761 2692.544202 1679.751582 4521.483138 1784.629675 1794.191154 2072.074064 1891.500164 2362.039903 2586.95466 2056.460368 6314.262885 2594.397715 4455.436799 3247.494386 2305.016161 5882.296474 3292.919676 1975.833148 5835.03219 2670.619723 2309.713521 2390.54877 753.1043139 227.2555202 342.9429679 Palmitoyl-CoA (16:0) 79 497.5379225 161.0637024 136.5453873 587685.4192 374045.5579 767080.5167 824468.7841 685893.4671 634535.5552 546266.5145 607646.2485 553441.0339 580209.1341 787095.6806 611101.9496 486787.6156 475364.6327 534690.4803 636361.2559 672697.6043 786557.6542 726181.9905 252415.1826 706266.8901 532.9570483 1967.811534 2073.085815 2773.707795 1778.067414 8788.405131 1667.895871 3165.567539 2351.210536 2816.971748 1807.010224 2893.105676 2946.548662 9045.726822 2360.004081 2495.586697 3374.684806 3655.128392 4587.153902 1715.974133 1676.89042 10419.46597 1969.087722 2220.062811 2340.914628 239.3331135 179.9918568 421.6121517 Oleoyl-CoA (18:1) 79 611.0527051 30.7460676 130.8455456 696390.015 241650.2071 603111.2142 587968.3042 556562.5475 424758.0645 391409.4601 454380.9534 413398.6376 426701.2898 652188.3391 530287.2224 315515.6055 286043.5401 519074.3809 525352.3795 479186.269 498057.7559 550182.2674 194973.7177 434599.8982 556.6431172 1414.614843 1030.87472 1288.036742 2951.46555 2318.798734 682.5883596 1492.252095 1179.817137 2485.297655 1785.241218 2260.509264 1508.577927 1649.616866 2226.002977 1048.353275 1678.23451 2089.004398 982.6897651 2216.503601 3335.389911 2968.888918 1260.727 1017.073573 1930.230337 586.7635522 132.0205986 366.6071303 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 3.91 45.0 / 45.0 284 C00058 37099 Acetic PAR Acetic 3.53 3.72 59.0 / 59.0 176 C00033 24 Propionic PARENT Propionic 3 2.99 73.0 / 73.0 1032 C00163 25 Pyruvic 32 Pyruvic 2.8 2.84 87.0 / 32.0 1060 C00022 1584 Alanine NEG PAR Alanine 6.42 6.36 88.0 / 88.0 5950 C00041 37109 Butyric PAR Butyric 2.6 2.75 88.1 / 88.1 264 C00246 26 Lactic 87 Lactic 2.95 2.93 89.0 / 87.0 612 C01432 122706 Lactic 71 Lactic 2.95 2.93 89.0 / 71.0 612 C01432 122706 Malonic 59 Malonic 7.12 6.99 103.0 / 59.0 867 C00383 1964 Fumaric 71 Fumaric 7.45 7.45 115.0 / 71.0 444972 C00122 37095 Succinic 73 Succinic 6.86 6.86 117.0 / 73.0 1110 C00042 1966 Succinic 99 Succinic 6.86 6.86 117.0 / 99.0 1110 C00042 1966 Cysteine PARENT Cysteine 5.86 5.84 120.0 / 120.0 5862 C00097 37316 Taurine 80 Taurine 6.5 6.43 124.0 / 80.0 1123 C00245 37162 Oxaloacetic 87 Oxaloacetic 8 7.96 131.0 / 87.0 970 C00036 2032 Asparagine 113 Asparagine 6.68 6.69 131.0 / 113.0 6267 C00152 37114 Aspartic 88 Aspartic 6.6 6.59 132.0 / 88.0 5960 C0004 37126 Aspartic 115 Aspartic 6.6 6.59 132.0 / 115.0 5960 C0004 37126 Malic 115 Malic 7.45 7.44 133.0 / 115.0 222656 C00149 37105 Malic 71 Malic 7.45 7.44 133.0 / 71.0 222656 C00149 37105 Ketoglutaric 101 alpha-Ketoglutaric 7.12 7.11 145.0 / 101.0 51 C00026 37135 Ketoglutaric 57 alpha-Ketoglutaric 7.12 7.1 145.0 / 57.1 51 C00026 37135 Glutamic acid 102 Glutamic 6.5 6.35 146.0 / 102.1 33032 C00025 37101 Glutamic acid 128 Glutamic 6.5 6.35 146.0 / 128.0 33032 C00025 37101 Phenylalanine 147 Phenylalanine 3.9 3.81 164.1 / 147.0 6140 C00079 37108 Phenylalanine 72 Phenylalanine 3.9 3.81 164.1 / 103.0 6140 C00079 37108 Uric 124 Uric acid 5.48 5.55 167.0 / 124.0 1175 C00366 37183 Uric 96 Uric acid 5.48 5.55 167.0 / 96.0 1175 C00366 37183 Arginine 131 Arginine 13 13.03 173.1 / 131.1 6322 C00062 37289 Arginine 156 Arginine 13 13.02 173.1 / 156.1 6322 C00062 37289 Citrulline 131 Citrulline 7.05 7.04 174.1 / 131.1 9750 C00327 37494 Ascorbic acid 157 Ascorbic acid 6.75 6.84 175.0 / 157.0 54670067 C00072 42577 Ascorbic acid 79 Ascorbic acid 6.75 6.85 175.0 / 79.0 54670067 C00072 42577 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 7.62 179.1 / 161.1 892 C00137 49811 Citric 111 Citric 9.34 8.98 191.0 / 111.0 311 C00158 37071 Citric 173 Citric 9.34 9.06 191.0 / 173.0 311 C00158 37071 Myristic PAR Myristic 1.37 1.4 227.2 / 227.2 11005 C06424 36 HEPES 80 HEPES 1 4 3.83 237.1 / 80.0 23831 166279 HEPES 107 HEPES 2 4 3.82 237.1 / 107.0 23831 166279 Cystine 120 Cystine 7.3 7.17 239.0 / 120.0 67678 C00491 37127 Cystine 74 Cystine 7.3 7.17 239.0 / 74.0 67678 C00491 37127 C75 209 C75 (contaminated signal) 1.4 1.38 253.1 / 209.0 4248455 Palmitoleic PAR Palmitoleic 1.37 1.41 253.2 / 253.2 445638 C08362 490 Palmitic PAR Palmitic 1.37 1.39 255.2 / 255.2 985 C00249 23 Stearic PAR Stearic 1.37 1.41 269.2 / 269.2 5281 C01530 39 Penicillin G 289 Penicillin G 2.61 2.85 333.1 / 289.0 5904 C05551 43291 Phenol Red 93 Phenol Red 1.78 1.64 353.0 / 93.0 4766 C12600 154042 Phenol Red 195 Phenol Red 1.78 1.64 353.0 / 195.0 4766 C12600 154042 Riboflavin 243 Riboflavin 3 3.05 375.1 / 243.0 493570 C00255 37156 Pemetrexed 297 Pemetrexed 5.7 5.74 426.1 / 297.0 135410875 D07472 62865 Pemetrexed 321 Pemetrexed 5.7 5.59 426.1 / 321.0 135410875 D07472 62865 Folic 311 Folic 7.88 7.8 440.1 / 311.0 135398658 C00504 37083 GSSG 306 L-Glutathione oxidized 8.2 8.16 611.1 / 306.0 65359 C00127 49863 GSSG 179 L-Glutathione oxidized 8.2 8.16 611.1 / 179.0 65359 C00127 49863 NAD+ 540 NAD+ 6.2 6.08 662.1 / 540.0 5892 C00006 71883 NAD+ 273 NAD+ 6.2 6.08 662.1 / 272.9 5892 C00006 71883 NADH 408 NADH 6.12 5.96 664.1 / 408.0 439153 C00004 42581 NADH 335 NADH 6.12 5.93 664.1 / 335.0 439153 C00004 42581 NADPH 408 NADPH 8.1 8.03 744.1 / 408.0 5884 C00005 50514 NADPH 328 NADPH 8.1 8.03 744.1 / 328.0 5884 C00005 50514 Coenzyme A 79 Coenzyme A 6.46 6.3 766.1 / 79.0 87642 C00010 50040 Coenzyme A 408 Coenzyme A 6.46 6.29 766.1 / 408.0 87642 C00010 50040 FAD 79 FAD 4.8 4.94 784.1 / 79.0 643975 C00016 67574 FAD 408 FAD 4.8 4.91 784.1 / 408.0 643975 C00016 67574 Acetyl-CoA 79 Acetyl-CoA 5.75 5.52 808.1 / 79.0 444493 C00024 50043 Acetyl-CoA 408 Acetyl-CoA 5.75 5.52 808.1 / 408.0 444493 C00024 50043 Acetyl-CoA 461 Acetyl-CoA 5.75 5.52 808.1 / 461.0 444493 C00024 50043 Propionyl-CoA 408 Propionyl-CoA 5.25 5.05 822.1 / 408.0 92753 C00100 50150 Butyryl-CoA 79 Butyryl-CoA 4.95 4.75 836.1 / 79.0 122283 C00136 50132 Butyryl-CoA 408 Butyryl-CoA 4.95 4.63 836.1 / 408.0 122283 C00136 50132 Methylcrotonyl-CoA 79 Methylcrotonyl-CoA 6.24 6.1 848.1 / 79.0 6443760 C03345 37996 Methylcrotonyl-CoA 408 Methylcrotonyl-CoA 6.24 6.1 848.1 / 408.0 6443760 C03345 37996 Malonyl-CoA 408 Malonyl-CoA 8.1 7.92 852.1 / 408.0 644066 C00083 50143 Malonyl-CoA 426 Malonyl-CoA 8.1 7.91 852.1 / 426.0 644066 C00083 50143 Succinyl-CoA 408 Succinyl-CoA 7.63 7.55 866.1 / 408.0 92133 C00091 50056 Octanoyl-CoA 79 Octanoyl-CoA 6.91 6.99 892.2 / 79.0 445344 C01944 37587 HMG-CoA 408 HMG-CoA 7.38 7.17 910.2 / 408.0 445127 C00356 50087 HMG-CoA 426 HMG-CoA 7.38 7.15 910.2 / 426.0 445127 C00356 50087 Lauroyl-CoA 408 Lauroyl-CoA 3 2.83 948.3 / 408.0 165436 C01832 4404 aCD 161 aCD 7.54 7.49 971.3 / 161.0 444913 D08846 52254 aCD 101 aCD 7.54 7.59 971.3 / 101.0 444913 D08846 52254 Myristoyl-CoA 408 Myristoyl-CoA 3 2.82 976.3 / 408.0 11966124 C02593 37846 Palmitoleyl-CoA (16:1) 79 Palmitoleyl-CoA (16:1) 3 2.8 1002.3 / 79.0 25244394 C21072 58565 Palmitoyl-CoA (16:0) 79 Palmitoyl-CoA (16:0) 3 2.8 1004.3 / 79.0 644109 C00154 50139 Oleoyl-CoA (18:1) 79 Oleoyl-CoA (18:1) 3 2.8 1030.4 / 79.0 5497111 C00510 50146 METABOLITES_END #END