#METABOLOMICS WORKBENCH dmukha_20240809_084437 DATATRACK_ID:5092 STUDY_ID:ST003411 ANALYSIS_ID:AN005603 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 POSITIVE MS:MS_COMMENTS Data were analyzed in 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 Urea 44 351596.1329 23405.91107 251089.8839 5527707.278 7643637.181 4998179.692 7808869.478 6102277.218 6134642.09 6900327.176 5348542.544 7554342.03 6004215.645 7464870.993 6507569.366 6396638.902 6736854.482 5844638.757 5305955.438 5545362.592 6807576.617 6181116.491 6159369.16 5709879.674 47550.15073 32571148.59 32776426.9 32090419.63 31710358.62 23812512.5 31712972.32 31711729.67 31189685.03 31118226.84 31736404.54 32204374.57 30672392.8 24063158.97 30330471.29 31252012.62 30140218.25 29873016.52 30272482.39 30955171.76 30421020.57 22731959.25 30261690.05 29821803.91 30967955.74 144792.1739 29418.40744 137719.303 Glycine PARENT POS 36831.8155 21213813.83 43727.3805 11402061.93 10841212.35 10754606.54 12075172.67 11380711.05 12033101.95 12483488.61 11395825.19 11454755.11 11300181.25 12668819.39 11950070.68 13163730.81 12811922.27 11947340.68 11586298.82 11911254.57 12207362.96 12199659.67 11102604.55 12837088.96 23541.0005 11449999.09 10917960.82 11244797.48 11078852.55 11051196.06 10937138.47 10631797.21 11140941.78 10891675.44 10788984.11 11299537.88 10567849.13 10620681.51 10553118.35 10090907.4 11099643.57 10293366.15 10715147.35 10711684.68 10406025.99 10505998.02 10433333.34 10419209.2 10500747.02 31399.421 21275128.1 50056.1805 Alanine PARENT POS 134391.3207 16571081.99 103624.9093 48580312.19 51738737.61 50011052.04 51295788.35 51872986.54 49697860.05 49621416.15 48083187.27 48993008.1 53705254.48 54752753.77 53483090.97 53302558.05 56717848.63 49952741.79 54093749.45 54528299.97 54726662.09 54803794.78 53033385.4 53537207.24 165208.1803 23312464.08 24372061.4 24021159.86 24116680.45 1725779.742 24191766.11 22248729.13 21788365.66 23329037.6 23813796.33 25629910.13 22460622.12 1775154.723 23439731.09 22267895.65 20253224.85 21509134.28 23397441.33 23071947.69 22633288.16 1734170.999 23351404.96 21499778.65 21236875.09 35479.22533 15575959.51 184425.045 Choline 60 3695.304911 278367123.5 8925.939792 20660138.72 28546537.04 25704892.2 23793876.26 24610798.56 28426607.64 22830676.73 21486830.74 26305593.77 27684289.39 21932487.11 27016746.2 28912241.93 22173393.53 21865893.35 21164268.92 23666367.27 20568953.52 27916985.4 26794930.64 19911793.05 3142.831006 68355756.58 73379132.01 75655554.61 70547693.46 114240089.1 69722043.39 71291148.01 69983413.05 62989888.21 78469808.85 72814937.6 72581808.27 119182272.5 67874897.48 66073846.02 69930180.91 66010560.12 71680798.63 70612308.45 69225586.06 111795857.8 70089344.03 72264399.74 66055569.18 5065.345556 273638620.4 6023.63389 Serine 60 5946.808727 74069764.96 8861.748052 29470553.08 31926786.14 29400569.18 34562574.86 31870016.78 31264765.28 28908395.31 29803636.02 32946636.53 31217104.58 33224772.83 33330332.66 32854753.45 30003417.9 30535887.91 32286920.14 31427991.72 33312062.76 33262810.4 30460003.03 28926630.39 15289.82538 69907857.54 68843233.49 71367801.23 68251290.94 79041130.86 70492932.75 67684773.16 67892573.6 70617268.04 67427143.04 70247851.23 69058455.39 79957860.01 67468195.4 65662614.9 69355189.91 64602305.69 69402113.06 69807754.87 68374678.9 79728641.71 67068432.8 68963787.67 65637999.29 7268.797368 79212776.43 19774.45399 Proline 70 1168.43649 44379497.75 2390.508105 16280662 19101696.17 15695400.37 21843997.48 18032882.81 17217493.01 19438621.32 15333665.44 18564010.94 17736478.92 19698380.77 18895362.97 19376186.61 19988672.49 17039522.33 16897106.36 15685416.67 19391354.61 18051640.17 17326077.94 17724315.97 3150.435748 42690027.76 41452427.16 42810093.57 42058712.81 44133771.65 40826692.34 41923808.47 41289888.95 42084834.41 43554492.94 43232519.37 41761922.33 45276985.3 41036089.59 40427763.6 39877529.42 40120912.46 41105167.79 41756335.32 41291841.88 43379592.23 41093596.4 40434168.02 41008501.87 2020.844018 42166315.84 1772.956021 Valine 72 32238.59714 185984945.4 4197.552326 26370629.88 32117754.78 24866036.06 35265990.91 27159465.14 27701576.03 30810001.54 25986838.3 33118713.67 28339347.66 32379697.34 30749432.19 29972332.61 28399180.88 28327434.01 26948737.25 26827995.82 32459843.23 30041952.39 26768770.94 26931218.06 3684.509838 91729963.17 91749475.39 93438833.39 93164095.86 105312456.7 91061914.09 91267624.14 90425560.94 92615154.37 96235316.71 92764915.63 93439951.44 105559961.7 89825776.72 89692564.33 88939300.55 90123184.44 92085999.4 93111787.75 91547215.06 103719297.4 89778041.29 91774062.48 90694743.27 12091.28741 184099647.1 19795.92615 Valine 55 3020.112899 94242780.36 7404.195653 8684537.262 11293216.87 8305183.043 12340625.15 9694026.458 9679128.083 10507711.98 8927683.53 11769688.94 10096669.5 11012888.54 10316169.93 9931495.994 9656534.152 9431775.568 9200915.7 9134328.938 10886942.84 9974969.399 9058799.14 8977794.344 3428.640858 35922846.01 36669478.53 37432327.53 36299502.24 42955916.26 36243633.71 35501703.01 35259833.25 35730569.86 37333636.35 37096649.66 36980916.59 43647249.79 35381082.82 35243288.35 35795124.72 36021767.94 36385141.02 37021628.78 35801391.11 42246588.47 35370405.62 35837398.34 35343578.78 2552.418011 93345991.04 6507.437033 Threonine 74 POS 16554.09794 105196353 11845.65933 10956635.13 13165809.64 10623101.82 13459258.63 11384907.3 11824224.83 11717696.75 10530106.34 12877171.22 12032798.3 12143263.43 12555838.75 12998181.77 11954936.06 11707566.78 11352138.15 12043069.49 12763993.54 12681520.34 11853305.79 11333352.29 19043.40587 49252555.76 47493282.39 46965066.18 46583526.45 52007617.99 46742702.01 45605770.11 46935573.6 46498143 47928579.45 47910133.8 47229646.6 51864695.22 46060149.4 45259615.02 45255329.84 45526851.48 45010234.01 47411922.84 46439366.81 51193379.24 46290600.41 45375830.62 46066093.88 27286.92639 103985994.7 24988.28214 Threonine 102 9900.637833 70242791.35 3619.739038 5547622.609 6868323.983 5296161.873 6837398.771 5790313.124 6003315.979 6066010.013 5505058.993 6450565.616 6141688.376 6002870.81 6510220.169 6506912.665 5926445.016 5777214.591 5681196.091 5882856.636 6482287.473 6554565.741 6059090.959 5688479.58 5919.055299 27030745.36 26897208.22 25696838.32 26692000.3 28779856.98 25708359.04 25755278.9 25882400.06 25727986.31 26333271.66 26413404 26422411.19 29111858.77 25727551.32 25300864.76 25652073.92 25296451.76 25966101.38 25792608.51 26305009.11 28631229.96 26016604.23 25896700.52 25216319.01 6338.887446 68312875.7 6259.337005 Cysteine PARENT POS 1682989.077 29028558.39 10058945 32857360.47 28994173.13 36041133.93 36929904.77 32152756.73 32379514.78 20368291.25 26181537.22 36662831.21 37326460.63 33713727.52 28690988 22218719.64 30572528.94 25282093.92 38473671.68 37905110.18 32995188.9 34381902.64 30147233.59 32333094.82 14262439.65 40841480.53 41419392.5 36287692.11 40169085.5 42777780.02 41775912.04 40869820.5 41478912.1 42228101.32 36932852.4 35033348.53 41286493.68 37965782.42 41392538.88 37766928.29 42704251.96 41160410.14 37368350.88 39008538.98 43252057.55 41145492.49 41690543 42266817.3 41909528.23 19660878.43 26235310.68 23978135.62 Cysteine 76 2870.152051 596760.9322 5940.744959 691843.3584 690082.4219 894167.1183 1453748.676 1291372.787 1386565.395 1474507.255 1167647.974 1521257.144 1273980.76 1546333.559 1444593.478 1745384.406 1293857.823 1342423.247 1191637.27 1235268.349 1791625.157 1515402.944 1077178.47 1460649.021 4611.707897 288592.4578 328392.7979 431287.809 292177.6836 440050.5242 251122.7745 257874.4751 246850.1281 253667.0929 243903.6959 252331.6986 263141.0937 358059.1925 234643.5422 214675.7341 215171.373 210232.7913 211238.4504 224845.2928 228486.9513 255969.3387 206530.5655 206460.6003 191287.3357 4151.737088 546670.0874 7600.469307 Niaciamide 80 71592.99181 121476924.8 66394.38096 10102358.06 14887836.9 9401835.174 17005616.97 11987076.66 13997788.68 13963378.86 9832289.538 17794964.72 13064836.55 14738834.9 14931636.04 16210792.46 11545209.17 12160285.33 12352299.96 12253321.37 14922004.14 13924758.52 11216032.81 11651769.84 70351.56474 51159293.61 64954905.31 65095319.83 57681232.85 69857369.26 54891978.72 53272147.89 50479505.5 49204631.21 69613154.57 64873661.2 56103974.39 70880206.72 54970517.99 51874318.1 48808494.3 47225266.98 62313892.46 63441736.19 56307821 67639957.41 55259856.31 51920591.52 49934578.03 59557.43241 116419463.7 62962.54604 Niaciamide 106 14805.32236 2146823.196 8806.778146 181885.7195 280013.0415 167578.7685 303406.1891 209930.6812 260143.8211 260843.6438 173550.1035 324177.8473 246019.9167 255983.2273 275336.1849 287387.3553 215374.6436 225171.2947 219690.0311 216407.3224 254382.2502 251395.7798 200965.6057 205731.4165 12706.90543 908036.9596 1174344.984 1166380.61 1054317.214 1198307.142 979121.5355 951016.2907 888011.4868 877141.2039 1233186.583 1196311.337 1012995.415 1243727.431 968004.865 951766.6474 861763.9195 823518.5652 1122396.162 1141769.776 1009435.398 1179586.117 1004080.406 922334.0405 876858.9174 7133.027379 2037539.614 8847.323751 Isoleucine 69 17469.85199 196140388.1 8131.292733 52518832.3 69445562.53 48176603.07 72438065.43 56077679.67 56008636.65 61163948.97 52446601.4 67183374.23 58651322.73 66307918.31 62680739.9 59062856.22 62125505.31 57860164.65 55053478.61 53959093.03 66284284.69 60249324.67 57898925.78 53686852.69 5382.036324 173387314.9 172726613.6 178580309.5 176778722.8 194129301.2 170570392 174213453.9 174859515.7 174233820.5 177291753.1 176581610.6 175858374.8 191113984.5 171193400.7 170403776.3 170488889.8 168899428.4 173227596.5 172803631.2 172506108.3 189558872.8 171078707.6 175077712.7 170665891 11922.71006 197561609.1 14314.76933 Leucine 86 5697.753734 108589278.4 1964.754886 30657926.93 52535570.34 27533688.17 46759876.8 29588621.61 34627554.66 40346269.94 39001901.96 49091169.83 38305046.68 48400833.73 40972725.06 40912919.98 43154877.9 42001089.4 35714907.07 36567070.11 39025056.72 42020068.11 34980018.6 34338140.14 6461.839114 108708858.6 111670087.2 129998705.9 127703224.1 124068004.7 125518139 85029580.85 103640147.2 97827017.68 108272574 97672842.47 107823677.8 133905596.5 101350534.5 107559784.4 111734035.4 121090564.6 97821205.64 120187562.5 113626546.4 107981495.8 101168551.4 110422929.1 134856829.6 10847.24934 145063933.3 5630.401501 Asparagine 87 812.7382715 5192563.939 5931.415378 8485249.198 16181994.24 9467447.576 11287222.83 9249202.873 7888174.647 7667733.203 7967829.035 11090165.07 11091600.28 9530928.395 9511542.936 7699131.842 12069359.83 8024736.242 10338229.15 9255007.825 9838039.845 9350851.416 14215737.24 7092690.791 290.8802889 35291434.67 34854750.23 35313818.94 34888775.83 35108807.26 34854013.81 33847516.46 34080567.26 35140745.01 35292897.36 35542556.68 34512512.05 35435264.72 33829511.64 32911596.31 32546991.75 32827689.32 33959732.27 35077667.13 33361327.18 35564975.67 34067835.33 33821364.32 33674526.55 1085.716912 5310647.014 2120.709291 Ornithine 70 173751.2628 85032.64071 45348.32713 7679055.499 14300269.66 7515580.798 17143978.38 9982479.668 11785905.63 14129885.75 9445552.357 15527575.17 11101099.64 14046289.24 12719134.74 12646310.15 11990996.86 10697310.8 8699676.234 9202136.256 13581696.4 11507177.61 10016308.47 9016585.191 101883.5173 99167241.59 101023946.8 101810296.5 100162344.9 84413947.83 98227905.27 99880405.62 97168821.47 100514609.3 103379763.3 106346078.3 100082615.6 89130916.73 99006111.86 96686003.26 95370167.69 96519171.4 99558205.19 101777466.2 101303862.2 85768463.42 102267128.5 102032234.8 101522499.4 837966.2147 443912.3335 255846.4815 pABA 120 5309.309428 182610.0114 1927.71671 7426.636155 33021.20234 14726.89802 39165.25253 14438.71182 20071.60432 21742.1914 14358.51691 21853.32442 9452.823531 24417.58862 21922.97971 18107.58374 22667.51124 15140.60794 11111.1593 10156.59393 17387.87858 14028.88705 18612.44418 28665.41424 5304.216134 300679.8611 295893.432 315979.6841 310267.9473 2597024.399 271031.2084 299618.1295 280702.1606 254889.7181 320689.9089 264476.7104 314498.6686 2606043.374 270862.8915 286466.262 255887.6317 272714.9163 254308.469 304751.987 314764.9491 2536590.185 270752.02 317996.803 235969.6035 4288.812732 190085.2481 2920.223461 Glutamine 84 12064.86638 175139973.3 14428.70984 46966591.68 68139171.32 47202292.68 56219792.56 50782296.92 52620003.43 53651006.44 52624376.74 59276736.48 56856480.86 51246892.21 55215690.94 56206745.29 61159485.14 51479813.15 49802299.89 49760042.95 55319695.26 54544754.52 63837947.79 49132153.07 6566.135595 126748706.2 124243539.4 125866607.4 124181128.6 133147653.5 123224904.3 124262469.8 122060392.7 125035084.6 124415209.1 123220691.8 125396234.1 132019968.3 120068119.8 119657904.2 118143464 121646123.3 121531065.1 123705258.8 122440603.2 134507894.6 122328948.1 122236197.8 120164795.6 18326.74301 178390159.3 49054.8839 Glutamine 130 1160.692544 445780.7588 864.8952413 77657.224 122940.715 78363.99951 95862.13488 78866.58443 75515.83755 84340.04256 87289.04571 102317.2794 96024.16928 77758.52277 89962.52346 97659.24983 101789.8467 77927.40088 76781.95658 74489.36127 93404.38745 86763.16285 100509.0937 84798.7278 1302.811888 244034.5106 226604.5319 247122.3421 238276.6914 259177.8558 244699.2485 245090.7885 232630.684 253814.7295 243502.281 264633.4383 251224.4799 277484.0783 238813.9426 236899.0455 235174.7426 244567.7424 237279.2402 238704.4127 244586.2877 265167.2797 240727.5279 247338.9757 231203.4205 1413.523213 434092.799 905.0545019 Lysine 84 839346.073 258641779.1 620763.93 6160149.501 13217385.12 5340303.367 15348242.08 7575868.068 9331756.987 11929923.92 6636730.483 12516236.45 7461948.27 10564939.98 9566888.512 9476473.884 8434095.152 7449102.021 5719149.096 5839935.339 9711584.516 8054378.788 6835664.358 6310042.011 40129.54062 132143762.9 131462838 134484799.1 130762692.9 146620345.7 124882720.1 129445080.6 127463988.1 128338675.1 134582856.6 137244926.8 131124675.7 147633540.1 128555107.5 124838258.3 123541004.9 128416041.6 128438127.5 133459021.2 132549741.7 143473353.4 131409318.9 134722341.9 130432041.6 311458.0397 253964441.4 489515.5574 Methionine 104 7835.502743 166134125.4 14801.42007 54302677.63 64886366.12 49635964.3 73041865.87 56914888.23 58927765.81 64141235.75 56761868.32 70261049.1 60712303.32 68581636.93 62842419.51 60483667.77 63423096.88 59546781.02 56281717.51 57863897.27 68559414.09 61740667.71 56449969.75 56995871.79 4431.244695 147599285.9 146884570.9 150268250.4 148896519 156422274.3 148146086 143028880.5 146063972.5 147068058.1 151322766.3 149621558.1 146217308.9 154881561.5 145420674.4 143299832.6 146093132.8 144980108 145116787.7 148349511.6 146740733.2 152079020.9 146125279 144262916.7 145790824.4 19204.00715 168500964.9 24635.40616 Methionine 61 5644.197884 114013379.4 7341.841236 24634353.18 29526793.26 22677844.36 34214717.96 26244896.82 26276477.91 29065432.74 25313329.54 31973544.18 27680316 31896029.47 28941558.41 27967519 28802309.5 27793575.35 25106525.69 25826781.86 31681233.01 27257808.53 25646713.69 25445443.59 1129.84644 90001304.43 88625851.65 92196978.41 88575098.34 96015396.64 89408011.04 87119598.5 86997515.24 88915201.91 92495256.77 90284899.37 88498359.46 95599657.99 87052437.84 86665285.66 86333154.79 87801285.38 87637639.34 90354914.68 87951944.57 93551893.9 87022333.61 86347270.03 86706828.29 5071.683181 111733324.5 15626.15488 Histidine 110 POS 8449.878632 124086119.9 60556.15269 83226120.72 113018381.5 84971669.05 115089990.7 93320189.13 99195425.36 100909506.3 85624415.72 105912258.8 95857563.6 97405676.27 98143202.21 94602304.63 93702759.9 87016428.81 86605202.52 85742830.07 98926417.16 93314122.63 89109269.47 83462959.91 40852.91832 226263885.9 227971383.5 225122821.8 228097397.8 229097812.8 228080384 229050422.7 222924360.9 224275094.5 223034342.7 224580196.7 227346203.8 222620142.1 226327631.3 224028465.1 220910423.7 224683445.5 227054972.9 229644293.6 229663397.7 228970045.9 226753264 225809811.9 225984386.7 47024.11083 249473630.6 120703.5957 Histidine 83 3663.372018 137365477.9 14362.26991 22729228.82 32004258 22071169.88 32971131 25288168.41 26659133.48 26525984.42 23142569.76 29240789.92 25400556.21 26916277.43 25973438.78 25917164.17 23435045.96 24918055.06 22526427.13 23269763.09 27105194.78 24599164.81 23693443.36 22464018.7 8039.248332 109841609.4 111218917.8 112567631.1 108958176.6 110104450.5 107037260.1 108582344.7 109670491.4 106036916.5 106588479.2 104818115.8 109790628.3 111691806.1 107629929.4 103545932.8 103147471.1 108116282.5 105981953 109324266.5 110522084.1 113815349.6 104928523.1 108566394.5 106872536.6 30207.97799 144860408.2 27442.94858 Pyridoxine 152 9798.3255 107283853.1 16377.555 7534914.645 12405349.12 6475238.912 13689096.94 8702720.855 10263841.37 11567978.79 7562840.736 12025264.33 8788839.6 10629338.27 10482610.64 10400243.64 10363178.03 8901219.878 7633611.391 7606930.445 11247373.73 9506726.087 8839881.104 8658499.549 11746.546 45153386.07 45081193.59 48816929.14 45600303 50684728.17 41911247.59 44094944.72 43911007.66 41988535.53 47530067.16 46640655 44181531.89 48612667.28 42119792.4 42708442.16 42342179.48 39839957.06 43935686.79 45554240.57 43338678.52 47603840.02 43993240.37 42822104.47 43075963.68 25553.76 104097042.8 24190.6255 Pyridoxine 134 617.819 93207491.87 1461.7945 6095466.132 10220554.03 5351827.252 11187323.65 7144110.543 8280930.015 9413396.262 6174811.751 9858524.354 7008784.694 8676108.675 8562234.131 8536783.87 8241840.726 7172538.976 6148671.942 6145171.331 8934830.274 7491772.182 7003911.839 6737469.636 575.2715 36182683.01 37836072.92 38667606.5 37494611.59 41210498.88 35284002.99 36001453.38 36514404.5 34492262 38523521.02 37971265.25 36738454.37 40482852.52 34001393.79 34184818.81 34451236.36 32107493.42 35845910.58 36753177.17 36211614.47 39584730.38 35742935.39 34399484.03 35763685.31 1144.2635 89727461.19 2416.716 Citrulline 70 2403.976261 296813.873 7394.001538 160715.7015 174558.4473 121859.0859 188595.5806 173697.3188 156265.2528 209740.8386 150426.821 187750.6691 138004.8653 174800.8682 163309.5538 151074.7025 175330.7943 140943.4941 143538.5989 123113.1614 177653.3784 157962.4794 137969.0216 159721.9683 2836.205616 1993974.96 2188179.356 2324792.845 2002588.412 2051767.081 2063674.323 1933603.031 2110765.627 2153804.332 2345950.871 2305418.373 2106865.601 2044414.122 2159681.857 1935472.437 2273528.451 2299577.125 2235574.143 2068164.898 2295289.309 2013006.122 2271127.249 2144999.153 2203999.559 3036.714775 477225.4285 11312.87946 Citrulline 113 1261.126731 11939.44863 1074.71531 7970.338567 7572.139023 5156.8229 3453.25667 5231.005399 4586.289746 7528.202474 6480.860317 8027.691197 5584.031176 7017.552011 7213.445938 4482.595053 4862.653308 5868.46428 4137.969681 5529.932126 7280.872317 5893.223082 3824.31097 4738.204294 1036.597795 70913.7236 61905.39782 62661.12896 68105.8233 68383.20948 56071.12501 62883.84242 69451.76277 61776.27005 64393.24994 64723.72158 66392.08507 63582.12072 56603.65745 62350.49272 62627.92527 63941.34396 64999.83541 62655.51871 64867.28858 63622.15461 65993.8932 60062.397 63751.10928 660.6721298 12556.84295 660.0846897 Tyrosine 136 7736.878508 202509997.7 4501.81566 36378730.46 47237960.26 35433340.02 60433442.64 40994114.05 42471427.52 48300778.24 36268239.73 50991465.19 44873852.85 54269594.05 42615644.5 43290270.05 40128619.93 44101689.37 40370378.73 36366376.47 48846723.85 42544820.57 33489753.22 36339293.65 6111.966276 150538143.4 148750859.9 147306978.2 151189911.8 155679865.5 147024638.4 147221886.6 142999269.8 150073032.5 148817610.5 158625261.4 151908439.6 152037189.7 147955480.5 142057341.2 142239197.2 145435657.1 154164856.8 149870203.1 148430393.7 153062191.9 145354206.9 147088629 146647980.5 3691.498833 213907892.8 8119.69942 Tyrosine 123 6470.144408 192195035.5 3165.564677 30978915.41 37873703.26 29835716.15 49197957.02 35939827.01 35956164.88 37540538.39 29785218.33 40871491.98 35603002.21 43335042.48 36833128.13 34194999.01 33047054.79 33877570.55 32204219.67 32392673.04 41314748.37 35600491.35 30230753.07 30291490.87 1890.328189 132644307.5 128800246 132606908.3 129228527.9 145817159.6 124972684.5 125474125.6 124983687.4 130771306.2 135543138.9 132580798.7 130412558.9 138579780.8 126953747.8 125671404.4 126048936.8 126480096.7 131455390.5 135239194.1 132466328.1 138268556.5 126899366.1 129377048.1 132934198.6 5273.557544 203425791.8 11952.35898 O-Acetyl-L-carnitine 85 3319.741192 1388.719184 2086.371411 24609174.97 23864365.92 24870697.81 26196003.73 28003720.31 26770998.78 25691970.34 24872213.03 22741039.19 25500598.68 28608214.74 27656367.08 27382391.87 30951652.05 25792457.5 26036569.22 26729534.35 27434575.45 27106378.5 25234946.02 25943296.75 1292.299926 1991161.975 2044540.134 2046863.751 2024173.312 329131.0054 2060441.718 2050850.395 1960303.353 2090452.559 2098516.754 2097335.057 1966055.46 341696.8399 2012318.97 2055566.43 1886784.621 1931582.912 1976264.974 2002542.724 2074759.365 311336.7881 1967805.371 1886103.346 2071243.099 6620.358035 4623.541075 915.690243 O-Acetyl-L-carnitine 145 496.5179746 210.1859036 495095.8325 479884.0096 495165.7626 540303.4424 548764.8398 539120.5947 509866.0552 478878.1088 444050.2254 519899.7354 562142.6347 546627.4649 531380.5835 623708.7709 505619.8338 522292.241 549347.1564 543842.2053 524735.4997 513254.3306 518103.2492 40923.20389 44007.35672 41032.28654 41281.49576 10646.45725 43254.40209 46539.17647 43385.515 40180.59432 40135.86333 50598.76716 37682.00944 12274.55519 41674.54291 43993.82881 42642.6819 43689.30908 42272.81745 37242.49463 42501.83577 13124.33303 41627.84494 42582.02303 43325.87163 191.733344 141.1971503 Tryptophan 146 3155.875422 158783879.3 2012.580287 23551850.24 27448502.85 21784308.65 35240546.48 26258634.59 28438325.97 30798821.96 25188810.03 29423809.89 27249333.95 31924847.84 29028566.47 29282796.53 29179200.32 26209184.84 23472796.97 24558337.15 31672220.44 29103468.5 25844569.27 26393622.16 1401.505676 95777557.02 93833607.62 95493983.19 92044336.21 105601461.7 89768319.15 89206431.62 90278213.29 91415537.92 96989413.06 95842611.33 93246307.64 105067225.9 90146131.96 88739124.57 89418675.49 92704768.47 92993920.73 94305870.75 89604037.83 104967515.7 91631016.04 92882375.29 90990774.23 3559.928048 157948255.4 4767.268072 Tryptophan 118 4316.994105 74283875.25 1118.891535 7996476.644 9616720.633 7586884.254 12252683.85 9031211.277 9578541.487 10394008.87 8389314.573 10362161.14 9308526.738 11026692.59 9819338.256 10216488.9 10144869.19 8874353.057 8170458.073 8424647.02 11017900.65 9443677.673 8755944.715 9266788.239 438.8097611 35354141.26 34969271.15 36174921.33 33953959.15 40676999.72 34600838.2 33868262.99 33625982.66 34218492.82 36427612.41 35636024.96 34488287.57 41376940.06 33651272.63 32429523.25 33356698.07 34557154 35423179.04 35736843.95 34626096.5 39805621.33 33792782.94 35252234.02 34486805.03 166.892179 72931574.66 2322.07704 Pantothenic 202 12233.15 7067664.551 9741.9395 3924765.086 3817660.712 4580251.626 4434117.702 4703011.685 4904738.932 5906642.166 3939412.395 4045658.655 4363511.987 4833583.139 4756451.394 5124673.778 6772668.969 4031175.426 4553546.787 4691936.769 4687967.305 4877425.819 5292874.676 6657330.08 12317.279 1341023.793 1695567.77 1525837.236 1197199.824 2282907.682 2625531.704 1483296.556 1070617.345 1796115.395 1600278.314 1457015.403 1743093.677 1826083.112 2071292.546 1461960.04 1199583.161 1977983.04 1466470.13 1461652.884 1464415.037 1690868.392 1274006.757 1546407.837 1108267.165 13072.81 6892278.92 14472.719 Cerulenin 207 437859.021 4085920.545 565719.1847 561625.1538 698492.4953 637280.1011 488073.3539 844548.2545 575901.2131 615805.0249 514888.2273 761733.7376 579221.9611 640163.149 941490.4763 570358.3984 815946.269 540404.3082 710058.6845 622985.1874 625305.3104 1000965.344 563984.0854 918416.8602 617686.7446 961073.7015 803908.6202 827386.4049 815653.9409 817713.253 939812.1078 971086.0098 787662.5337 1326260.418 887523.374 889399.5023 675653.8137 1097131.437 978067.2647 850850.6337 973903.5915 871853.2092 969347.921 867366.575 1010741.485 873256.9934 769688.7863 903090.3783 752222.7353 409286.3159 4142903.802 440085.9451 Cerulenin 89 284957.9646 428377.8711 298666.4169 1787916.216 3795937.049 2914352.938 1918115.981 4715732.632 2299264.891 2937654.213 2270008.911 4315535.488 1984586.588 2528337.625 5782260.879 2180535.069 4824280.323 2815197.051 3908421.889 2388704.402 2388115.69 6403204.819 2484628.447 6176900.088 306266.7859 2502315.624 2320170.065 2270963.221 2341736.319 3284465.752 4159863.708 3841192.212 2713915.666 7445323.944 2675341.327 3126757.074 2458548.304 5731197.024 4644059.414 3441771.955 4673957.658 3291467.434 3824291.013 2767158.613 4801835.256 3551879.763 2380334.157 3184088.385 2584264.986 304599.1336 401926.4926 299446.8156 Biotin 227 49058.19385 130048.0119 69934.6265 4583135.073 4866835.186 4541150.939 5957820.284 5762267.267 6552528.288 8996069.424 4710892.834 5407070.434 5327546.178 6579149.404 5847718.368 6922125.652 10167193.75 5099082.432 5325563.383 5260422.595 6389544.665 5685519.744 6470405.368 9919720.727 59401.0545 4622931.583 4891159.894 5046311.381 4714680.365 4324978.432 4428383.358 4376429.865 4436686.203 4216558.172 4833043.996 4831857.723 4372990.663 4211238.447 4244460.019 4298915.698 4191221.317 3983777.158 4556740.153 4694316.724 4377520.167 4202956.541 4630908.35 4321703.925 4255002.435 63467.91 103516.5407 53785.381 Thiamine 122 3616.76648 190771418.8 1934.672243 13655882.1 20104077.16 12355889.46 20787091.02 15014936.5 16189588.17 17992612.31 13992705.27 17699203.46 15545458.59 18098676.28 16720568.29 16114927.34 17038314.87 14564159.65 13471592.81 13257464.08 17729088.76 15213510.46 14686661.45 13526877.53 355.7053528 81381478.68 89548867.06 82565755.61 79263950.09 71203930.33 77460300.08 79211674.28 76405556.18 78198990.29 83779698.16 82828715.05 74924073.98 72244633.47 77011856.2 75051452.76 75765973.91 76737118.36 73916182.34 76155055.56 81822496.84 68661138.43 80469306.23 76763185.24 76518969.74 724.461676 189350425.3 6503.227117 Penicillin G 289 POS 1031.9265 1399.7005 785.268 25007652.4 39421848.1 21306622.78 40422751.91 29980547.41 33949359.63 36103951.63 26574507.02 40259935.33 31674531.55 36547247.26 35159050.19 33892038.59 31667387.48 30918950.95 26115191.26 27708071.76 37455907.25 32663496.33 29502478.68 27796606.75 2921.852 76014585.17 75810395.71 75507876.95 75381371.43 76597470.02 74072176.6 72940774.97 74343600.66 75642214.8 76190214.82 77394845.79 73941957.61 73392710.04 74035486.74 73824931.28 73326876.08 72358365.33 74773533.9 76313376.57 74594952.48 72168923.21 74662460.74 73840674.78 75061173.51 8853.4835 2247.417 5148.7605 Fasnall 218 994.8593709 1561.260093 1382.495938 1863.30384 3899.298926 1010.078655 1720.87252 1944.789377 1337.33072 1377.159046 2146.889056 1405.099686 1455.258911 1583.026832 1948.017778 861.5466532 1440.021309 1209.067264 544.8839078 1054.17436 1091.887778 2091.327277 1451.24613 1565.207609 1767.03894 2191.004662 3642.514174 4351.053247 4807.850248 5723.86371 4062.159098 3168.360973 3737.776966 4429.352357 3630.105132 3120.029439 2915.577679 3522.689704 4774.836716 2849.229799 5178.837521 5679.212386 3631.839652 5930.680984 6420.601109 4295.684787 6625.992525 4067.118551 6542.695813 1215.267959 615.0919694 3415.422871 TVB-3166 116 1398.818715 2310.050959 1401.376451 16201.77578 19606.79969 11446.76758 5360.987448 5333.636011 6322.889265 6448.550046 5496.015629 4607.06843 13631.20366 19403.22078 5853.699503 6692.25452 5420.287742 6063.962148 5596.657042 10742.16707 17889.69686 22812.56264 4889.628888 15990.13063 1582.090219 23364.08399 10057.59824 7266.431919 4428.390703 4127.546885 9615.351587 7966.077757 3617.458016 3604.191235 12808.77801 6018.712667 11222.44432 2629.030217 8567.704735 5308.266977 4616.096379 4916.616224 2844.149469 3804.222894 11729.42069 3211.586628 8992.109452 2777.678361 22119.10202 1145.656827 1499.041101 1672.838771 TVB-3166 342 28.4112505 340.3492412 1426.709719 498.5516067 463.3814776 387.1589152 520.0994512 262.9993224 291.2797115 628.9073181 278.879378 693.1336649 479.5847573 191.5668172 464.7063277 599.6415814 302.5733543 423.8875076 1219.105293 169.7999791 343.1518085 339.9762487 440.9964203 323.0870265 166.4157152 352.6051764 124.8706057 247.2037774 191.0321852 213.075727 265.6051522 293.4555256 184.4185411 488.2931557 309.5067749 192.9224518 229.5513316 241.7671512 232.1543233 128.0942738 111.0928065 140.3634011 109.3059527 638.291221 86.87039349 196.2217887 96.30427604 Acyl-L-carnitine (18:2) 85 547.828282 2613.258435 722.2905768 32453.30749 40367.3856 26603.13367 34114.53009 34726.49943 25381.34443 32112.38516 29724.84085 31348.11728 24483.00189 51357.6689 36200.66932 23080.6884 27842.42188 28783.64588 31602.24741 35225.71157 33961.80676 31492.49284 21663.01105 28610.99627 681.7070996 16581.63497 40496.08663 8292.611591 12485.80115 23313.6967 10765.45695 24860.70251 12415.23464 16836.23589 11629.43562 21228.26974 14055.57111 21328.31127 15614.63669 21739.4999 16794.51131 18661.37882 10696.30855 9317.061933 12774.57089 19826.51092 17964.21351 18421.18177 6879.22603 542.4657507 3653.097797 463.4496197 GSK2194069 344 445.6110246 225.2841242 250.591595 1217.749276 599.8952094 258.2992072 134.4403777 262.9750819 193.9602734 300.2066565 191.9146565 212.6001859 281.0264117 246.2493598 80.49591504 286.8093172 286.8091451 237.6999431 295.5335879 258.1358271 175.2725556 248.4292767 114.8519752 266.9266785 216.3872154 122.0810568 188.4151903 133.379802 206.3299342 159.4233873 201.28823 343.1670797 365.9909789 237.1509242 236.425237 194.590195 274.4552026 267.5326591 234.0875774 277.0382135 82.68499131 191.473203 331.611024 153.0880372 528.8724922 147.9446745 364.5791787 391.1155118 281.7685016 150.0136599 248.2348256 266.7179657 VY-3-135 412 46684.88469 6036.836284 4513.822645 26773.69493 83260.31096 30567.97904 22505.80062 50032.9002 16678.8306 22427.64937 25142.95813 21816.37581 36932.60026 35767.36106 42067.25081 30002.86102 58185.26565 60052.14895 25858.12159 18419.4793 49439.00653 48804.73193 12367.02343 14639.68655 2748.815633 20505.88454 107960.3692 29444.51193 21632.55061 21008.36414 136617.6144 25994.11631 37516.63144 23526.17092 47749.24585 27299.95266 42441.9711 16938.62264 26163.72885 28608.83644 20866.6828 23256.10602 32321.46532 33009.51699 23423.46093 31305.49315 20875.3152 90232.67226 17511.72518 3632.456254 4867.264099 3856.475122 VY-3-135 355 864.5774739 266.7540316 201.2173374 1187.812422 2484.333546 386.1120729 584.4067401 986.9867189 663.2028656 1030.116472 353.5424761 710.0071722 670.7822219 670.8720576 682.3120452 450.3845547 999.8086572 2210.28025 896.5244018 731.3065907 590.6095174 1261.12456 769.1303109 1492.766844 94.16358133 1110.423519 2958.478425 1335.520282 1188.149705 1202.511056 2796.127698 1284.698735 1442.967492 3666.805772 3462.483604 1401.09416 2231.832846 2420.989884 1220.318042 1461.155418 2471.378415 1771.971146 995.4708406 2130.977038 1039.636458 1519.486036 1773.994986 2252.01831 1276.371326 138.1679181 145.2664681 277.6909363 TVB-2640 412 477.0725728 318.2069462 232.2496493 458.5328969 558.2616551 312.2919119 278.5557775 426.1514524 337.8920714 619.125759 333.6237746 607.4864972 356.7604157 513.5596478 469.9196602 206.5090917 347.5623624 493.9512471 201.8376566 844.9970853 242.6812889 381.7426275 594.6051737 401.7240171 202.5252491 456.6553151 246.1922876 527.1856708 314.3497016 189.2365239 393.3311627 183.2896299 366.667223 219.0905379 571.5558622 246.957435 339.1436124 179.0255478 316.7455224 395.8821321 316.383488 294.8769085 325.341459 452.226242 706.0649217 329.697076 356.983973 382.0986067 309.6865735 107.3734196 186.769222 165.6865137 TVB-2640 386 Folic 295 2543.876 17971194.47 4069.707038 425505.0083 872150.3133 375846.5588 987108.9039 539265.9369 667178.9196 860799.4146 490538.8313 881049.6988 646773.346 760610.6892 738682.5987 744993.3686 663425.7198 596626.2187 428012.5012 486166.4886 764569.0778 650035.0531 560195.4026 491886.9215 2272.786122 7180869.958 6608805.835 6479273.203 6738670.901 5801870.865 6947559.532 6260396.489 6294891.521 5889377.89 6739814.32 6599709.366 6637635.666 5713513.153 6388336.448 5289783.52 6480369.795 6496662.778 6951572.916 6630172.792 6414130.82 5335694.111 6522775.944 6605663.04 6069076.802 2338.543 19617932.3 5037.957939 Doxycycline 321 526.9876951 410.4853186 587.7135061 440.7778236 426.8308598 509.3280189 470.843142 571.2579814 514.0057042 224.5258086 234.8196117 515.3407539 115.029781 1265.85917 311.8636503 461.6193266 119.5939769 202.189017 207.4679277 515.5360071 723.4517355 505.3449274 120.4644678 109.899153 1579.91838 541.4996612 417.8640257 201.8240364 312.2051769 343.418366 205.8942999 304.956453 480.1146379 620.8450622 239.6266173 617.4429388 441.1493202 600.3794261 1223.53184 202.6792981 329.3356028 205.5512914 436.5430858 238.4120498 116.0661543 505.4152533 219.640179 1142.008501 662.1823429 289.841981 399.4122016 Methotrexate 308 332.4857099 264.9660599 243.4794852 822.5451525 524.8084219 490.2750007 840.9432084 656.6664628 525.4119388 590.1778752 723.3580223 511.819118 1827.522292 873.2332343 934.213941 135.6284452 1031.133327 377.0040365 589.8403981 358.350067 412.3061997 682.3733133 682.2261545 1436.271675 393.5734356 1098.458328 583.1689917 320.7786832 395.6092862 641.3034666 332.5382392 273.5587288 281.5734914 804.2812638 649.9238256 280.6435502 883.0298376 652.1065152 823.1050333 294.4482905 662.0633029 644.2397959 664.493008 558.9435678 795.4716632 540.0524509 278.5083415 369.458942 280.5924311 638.2029405 259.6470949 503.6832598 Methotrexate 134 836.9195698 199.3075545 379.4193477 325.8441389 164.180387 288.4889413 330.8340793 162.9940575 164.0536832 296.0183779 477.4186475 137.3727682 166.1150811 134.1757058 135.0401564 136.4886664 204.8567817 238.1399341 248.2976716 Puro Heavy 121 1083.934341 902.6256274 659.8503323 2441.913793 6452.391725 1154.144806 1386.613064 1056.380807 1870.78156 925.1704715 1595.199488 1558.694405 1276.973942 813.3457246 9186.278651 894.1483267 2543.136163 2263.050986 1521.986924 755.0951097 999.5634017 1877.452311 898.9038044 2512.509669 818.6583351 2389.930676 3157.61146 3443.24076 5664.925649 2986.747266 2656.181035 2095.188899 972.0618524 2139.862775 4486.960809 1205.779987 1667.039226 1486.266651 2053.054867 26579.21049 1976.462498 1817.727882 2370.758938 2913.785607 1694.961152 1630.06666 1400.969282 26491.26924 1648.955865 567.7347481 1421.977015 299.8562653 VY-7-137 508 10772.63543 3535.065787 3828.357052 101453.475 109059.3149 95715.20106 109227.637 85398.30286 84988.45705 72926.52549 99312.5635 92669.20297 84993.59077 101889.8179 96023.81093 70784.24013 96464.63933 104411.5106 99070.9857 61775.8026 58276.34118 85383.02207 78189.18443 101963.8852 2755.377642 101788.456 48258.71159 104326.6069 43504.36714 150969.0135 75298.75583 65617.77458 65414.00702 52014.87273 93169.62516 86981.20345 75842.44263 153260.644 70924.42666 65188.83765 60126.8507 94531.06957 56250.0254 90413.7057 75269.29512 136104.6335 77022.6559 67809.04013 57018.45608 1689.954305 2074.162588 2548.825325 VY-7-137 233 132.342 201.756 517.638 398.268 407.4105 199.134 817.512 702.213 264.477 332.166 595.5045 329.958 360.042 463.0935 1135.119 527.8155 433.872 370.5645 278.691 340.0665 463.059 667.644 318.642 717.7035 476.859 262.3725 600.2655 512.5665 924.945 731.2275 3869.2095 380.949 199.2375 1080.747 437.2875 391.782 1651.2045 2945.058 2615.6865 374.7045 316.572 513.3255 453.054 275.379 984.768 1834.779 3282.813 557.451 219.42 NAD+ 524 679.7706693 716.3535843 827.6625002 16424078.53 15492093.74 16614013.88 17053448.54 17925708.59 18237325.84 18280790.35 17187906.56 16339543.49 18572813.62 19340292.58 19352465.18 19129870.29 21272536.6 17200978.1 18297226.3 18422817.52 18885405.7 18033534.84 18391937.16 19139017.21 2714.397011 7105.79221 7460.975496 5283.734963 5479.269057 1494.74883 4096.568267 4777.114003 3211.595148 19143.86151 2466.584194 5054.45546 2305.960265 652.8458912 11201.50129 3824.190283 5423.814314 3997.904153 4108.449478 7948.27971 4634.942914 310.5262095 4600.105188 3564.955391 2961.765157 387.9712507 851.052974 532.4332627 NAD+ 428 75.61341511 79.56378984 76.24319648 22825767.61 23551105.81 23273999.76 24371899.26 25652151.44 25516185.91 24539685.96 23030803.89 22791171.15 26803916.19 26609684.91 27021666.92 26783829.16 31012796.01 24476565.96 25764519.48 26741371.16 27163707.34 26615580.3 26736727.31 26610386.28 2052.713412 7918.717806 6878.502459 7190.961857 4786.332911 165.549954 5005.0771 4788.750893 5557.795874 21909.22236 2358.801907 2326.091549 223.2623441 69.28614533 18021.41229 2307.393471 4968.409068 4135.509838 3255.29584 5092.528293 4317.360324 5223.151703 2834.965979 7533.1533 154.9879581 76.21600628 NADH 649 1310.330209 770.3073693 746.567199 1345562.072 607685.1855 1099301.056 1904975.486 1175076.654 1318375.176 1938190.99 1623120.671 1343096.179 985982.3831 2064371.422 1443751.683 1660643.156 1453333.727 1769863.269 1218646.706 1179614.135 1648018.743 1377713.605 765444.0042 1753222.125 1138.382812 421.7423596 785.7098436 1042.634084 1087.07818 390.3499119 386.3733391 251.4084109 279.0911949 772.8555529 849.3288386 981.8762891 546.5058925 1067.578988 925.8010549 651.2931385 682.9298345 225.5564706 1818.841586 633.5736041 406.5740578 1249.407251 701.5106126 394.4485878 527.0761693 262.2800717 316.6171947 620.4471656 NADH 348 396.1810912 572238.0683 249715.1156 458141.9133 776433.8637 525017.1316 567048.3789 833876.2161 697143.6519 544492.8541 413377.0249 893029.2099 613738.2837 682827.3379 589217.5248 713285.5312 468296.9039 453841.647 636216.8698 580603.3266 314433.2979 680176.9102 82.10460502 152.5645559 78.75455949 156.0069423 80.4764896 74.12056986 203.8431049 230.1830973 75.73305634 62.89787408 Methylcobalamin 147 209.8532951 3326.873468 312.0506043 812.5806511 799.9695688 388.6360038 289.8013385 274.4104487 439.6118085 458.9182391 875.7684547 610.8945888 558.0675933 734.8945899 451.7579817 1266.889232 651.5985907 378.5174007 376.1348648 580.707734 463.2235663 615.7226847 487.2262605 482.4792603 167.5637483 376.7618669 223.6164437 233.9354561 308.8064861 162.8454461 522.2541929 650.465583 563.9357996 424.0707059 212.1119022 213.7144741 618.370978 295.1135059 427.3107137 308.5944762 277.5339046 195.9492627 165.4022538 230.0371965 311.8546601 188.1677584 234.7445444 380.2508946 449.5029885 241.6285518 1104.219355 171.3838722 Methylcobalamin 636 970.1992992 121.037541 Cyanocobalamin 147 392.6574635 7420170.241 232.7713913 4406.81705 5360.239637 2625.255462 5011.747517 6770.540463 4396.480609 4155.23694 3810.094963 6705.634868 4655.280636 7279.965271 5355.679639 7967.171338 5745.408629 5064.800467 3499.520135 3161.715061 5815.754026 5987.029769 3820.510557 8483.095278 212.7100104 57428.76973 31458.06379 52713.03351 25109.63203 42053.34621 57427.04445 50840.62932 53786.45601 35116.81411 30518.14274 49603.65011 40477.94087 53734.53947 49419.98565 29429.07974 33950.80436 47163.22043 50291.91941 50961.55777 55370.68897 31341.49076 52172.71639 33104.56955 50082.91437 179.1669994 6587575.418 249.2654703 Cyanocobalamin 457 516320.4971 563.1398171 617.7162705 239.1713229 575.4077798 253.0663355 169.4861103 562.5761323 746.2052239 651.0347502 204.3509757 594.8840417 780.8790556 511.3375097 881.4908703 491.5435822 416.6787813 760.9447699 555.6631525 705.0669938 401.8252302 965.1721909 2915.899524 4576.668458 4778.636788 4338.439238 5020.426733 2447.061169 5987.370454 2704.747759 3409.557226 3457.212274 3097.20869 2063.150868 3173.349043 1985.55745 1850.360794 2009.433874 1932.289654 2337.334177 3659.673011 6556.129615 2537.952503 4756.302328 3573.960504 4263.996696 879799.7076 Adenosylcobalamin 147 272.0305544 305.0343769 186.7882214 1820.816674 2964.734368 4493.017818 3682.514517 2334.398682 3778.24409 3803.564873 1976.728843 1404.792105 3223.267995 6295.114333 2060.424643 1996.639379 2403.729728 1797.982297 2888.823588 2180.197664 3410.647312 1756.157089 2349.741223 4940.40513 118.3574544 165.2877813 202.384924 407.2819398 205.1427246 363.1911746 164.8420982 340.5728616 178.9997829 267.5046532 255.6357588 290.0046035 167.2126791 160.6190649 124.8712913 344.1746347 367.9550643 131.5646698 221.730939 195.9495492 143.2398841 199.1406973 306.4504668 253.7166289 160.6233719 156.3957243 281.7697562 233.5209873 Adenosylcobalamin 341 281.2974172 167.6450386 350.8575898 47.83780832 46.62340048 374.1598124 279.6747749 331.6606222 285.9811353 517.8586323 323.5022462 279.0021202 415.9912409 335.8605748 204.0242857 189.3285048 89.80237688 89.36539763 193.1580597 44.04989855 Acetyl-CoA 303 234.2389727 165.2328946 54.70656882 2105440.773 1930221.717 2206642.486 2141711.452 2387345.503 2386267.57 2145229.9 2147564.673 1920442.74 2443934.964 2420501.421 2526339.53 2376021.021 2638756.788 2232207.404 2216529.279 2435360.495 2394433.628 2556580.778 2295871.405 2426567.313 1437.454045 849.3023471 821.039208 465.0692672 651.4671059 664.9511505 484.4534182 393.136565 376.4731278 500.6031752 122.1695522 478.5138701 394.3692637 196.503134 956.2456615 409.4456013 645.2244626 245.1273033 276.8626367 399.6553466 195.319325 68.30249453 135.3638751 273.1650825 116.7217744 123.1980482 328.9233656 64.27784667 Acetyl-CoA 428 255470.7516 238452.9342 291758.401 259216.3167 312642.3441 305721.1569 264817.302 259049.9939 265346.47 311650.7481 337934.2025 344319.5851 309286.3194 362949.7577 291080.0272 310871.2966 321486.8826 320799.6265 325059.6588 318202.6059 322243.5468 366.5230281 134.6840083 117.3942231 155.3901556 68.04976193 104.304164 67.5066232 148.0389412 128.5410263 104.7825575 270.6078113 126.3026317 91.59926595 124.4047644 73.48331686 147.1916751 Malonyl-CoA 303 227.5568262 329.0045922 469.9920522 34229.72082 29046.75482 33589.87246 37937.4297 36246.34457 36250.39892 45625.95874 33110.18203 30371.44705 37688.6006 41270.54955 39974.92579 38844.25698 45421.03724 32756.17538 39279.10479 37861.83533 42176.03193 34747.91817 31827.69746 53219.30171 440.7903824 202.3863391 233.2782146 78.20744577 236.8592711 282.3721175 157.4624653 321.0813791 124.8070781 279.7241364 282.065378 127.4091878 220.4282412 251.6453773 255.822374 204.1957205 164.3502714 186.7755813 107.6769727 185.7204009 140.9280342 168.9839505 194.1704624 116.2906711 148.6217162 187.1714128 220.4298162 130.3769949 Malonyl-CoA 428 146.8899611 98.95301077 38.01933488 24999.18717 25155.38002 24865.65631 28069.90087 25640.79491 30592.11396 34109.38516 24694.77945 26019.33155 27300.23745 34036.17059 32243.60911 32676.35954 35999.27439 26174.08908 28529.71702 29986.80851 31985.60095 32213.942 24189.03941 41178.96668 38.53598915 60.93957651 33.84497809 47.45661275 83.38976062 108.5406791 31.10316534 Myristoyl-CoA 428 132.4015182 66.32832451 186.2610919 114304.2614 62798.36909 122179.0866 136791.7398 127918.2336 115462.8207 111712.4289 110102.5586 106273.3325 124344.8904 188476.3151 143447.732 110974.6137 125685.5132 128387.0181 142363.1602 135792.2686 157521.083 132339.6508 72613.03269 143841.8934 135.0646568 166.8925446 56.42076469 104.2549047 83.17053144 100.7253911 85.21299954 138.9793931 139.8735883 172.707382 224.9974821 60.53482064 138.6846085 82.40648308 194.3708699 86.13664738 196.9742705 175.5799099 138.7386278 196.308017 171.5862522 63.93816783 69.6118345 168.4182461 103.8845509 50.74214768 99.68651297 109.730736 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name compound group name expected retention time retention time transition pubchem id kegg id regno Urea 44 Urea 4.13 4.09 61.0 / 44.0 1176 C00086 37188 Glycine PARENT POS Glycine 6.98 6.92 76.0 / 76.0 750 C00037 37085 Alanine PARENT POS Alanine 6.42 6.37 90.1 / 90.1 5950 C00041 37109 Choline 60 Choline 10.6 10.42 104.1 / 60.1 305 C00114 37073 Serine 60 Serine 7 6.97 106.1 / 60.0 5951 C00065 37123 Proline 70 Proline 5.22 5.18 116.1 / 70.1 145742 C00148 37110 Valine 72 Valine 5.06 5 118.1 / 72.0 6287 C00183 37484 Valine 55 Valine 5.06 5 118.1 / 55.0 6287 C00183 37484 Threonine 74 POS Threonine 6.25 6.15 120.1 / 74.1 6288 C00188 37113 Threonine 102 Threonine 6.25 6.15 120.1 / 102.1 6288 C00188 37113 Cysteine PARENT POS Cysteine 5.86 5.98 122.0 / 122.0 5862 C00097 37316 Cysteine 76 Cysteine 5.86 6.09 122.0 / 76.0 5862 C00097 37316 Niaciamide 80 Niaciamide 2.54 2.85 123.1 / 80.0 936 C00153 37778 Niaciamide 106 Niaciamide 2.54 2.79 123.1 / 106.0 936 C00153 37778 Isoleucine 69 Isoleucine 4.36 4.39 132.1 / 69.1 6306 C00407 1871 Leucine 86 Leucine 4.1 4.16 132.1 / 86.1 6106 C00123 42493 Asparagine 87 Asparagine 6.68 6.68 133.1 / 87.1 6267 C00152 37114 Ornithine 70 Ornithine 11.6 11.62 133.1 / 70.1 6262 C00077 37139 pABA 120 pABA 3.88 3.74 138.1 / 120.0 978 C00568 37770 Glutamine 84 Glutamine 6.58 6.57 147.1 / 84.0 5961 C00064 37346 Glutamine 130 Glutamine 6.58 6.57 147.1 / 130.1 5961 C00064 37346 Lysine 84 Lysine 12.12 12.41 147.1 / 84.1 5962 C00047 37121 Methionine 104 Methionine 4.61 4.59 150.1 / 104.0 6137 C00073 37371 Methionine 61 Methionine 4.61 4.59 150.1 / 61.0 6137 C00073 37371 Histidine 110 POS Histidine 6.3 6.34 156.1 / 110.1 6274 C00135 37119 Histidine 83 Histidine 6.3 6.33 156.1 / 83.1 6274 C00135 37119 Pyridoxine 152 Pyridoxine 2.72 2.86 170.1 / 152.1 1054 C00314 37154 Pyridoxine 134 Pyridoxine 2.72 2.86 170.1 / 134.1 1054 C00314 37154 Citrulline 70 Citrulline 7.05 7.05 176.1 / 70.1 9750 C00327 37494 Citrulline 113 Citrulline 7.05 7.05 176.1 / 113.1 9750 C00327 37494 Tyrosine 136 Tyrosine 5.63 5.54 182.1 / 136.1 6057 C00082 37107 Tyrosine 123 Tyrosine 5.63 5.54 182.1 / 91.1 6057 C00082 37107 O-Acetyl-L-carnitine 85 O-Acetyl-L-carnitine 4.19 4.12 204.1 / 85.0 7045767 C02571 49952 O-Acetyl-L-carnitine 145 O-Acetyl-L-carnitine 4.19 4.12 204.1 / 145.0 7045767 C02571 49952 Tryptophan 146 Tryptophan 4.69 4.71 205.1 / 146.1 6305 C00078 37505 Tryptophan 118 Tryptophan 4.69 4.7 205.1 / 118.1 6305 C00078 37505 Pantothenic 202 Pantothenic 2.8 2.85 220.1 / 202.1 6613 C00864 49832 Cerulenin 207 Cerulenin (contaminated signal) 1.55 1.54 224.1 / 207.0 5282054 C12058 43276 Cerulenin 89 Cerulenin (contaminated signal) 1.55 1.57 224.1 / 89.0 5282054 C12058 43276 Biotin 227 Biotin 3.2 2.84 245.1 / 227.1 171548 C00120 37035 Thiamine 122 Thiamine 10.8 10.63 265.1 / 122.1 1130 C00378 37152 Penicillin G 289 POS Penicillin G 2.61 2.86 335.1 / 289.0 5904 C05551 43291 Fasnall 218 Fasnall 1.98 1.65 339.2 / 218.1 16230362 TVB-3166 116 TVB-3166 1.5 1.54 385.2 / 116.0 72947731 TVB-3166 342 TVB-3166 1.5 1.57 385.2 / 342.0 72947731 Acyl-L-carnitine (18:2) 85 Acyl-L-carnitine (18:2) 1.48 1.52 424.3 / 85.0 6450015 4489 GSK2194069 344 GSK2194069 1.58 1.47 429.2 / 344.1 67376285 VY-3-135 412 VY-3-135 1.56 1.52 430.2 / 412.0 VY-3-135 355 VY-3-135 1.56 1.55 430.2 / 355.0 TVB-2640 412 TVB-2640 1.45 1.51 440.2 / 412.0 66548316 TVB-2640 386 TVB-2640 1.45 440.2 / 386.0 66548316 Folic 295 Folic 7.88 7.8 442.1 / 295.0 135398658 C00504 37083 Doxycycline 321 Doxycycline 2.57 2.79 445.2 / 321.0 54671203 C06973 21328 Methotrexate 308 Methotrexate 4.77 4.7 455.2 / 308.0 126941 C01937 42898 Methotrexate 134 Methotrexate 4.77 4.6 455.2 / 134.0 126941 C01937 42898 Puro Heavy 121 Puro Heavy 1.69 1.44 472.2 / 121.1 439530 C01610 51097 VY-7-137 508 VY-7-137 1.45 1.54 526.2 / 508.0 VY-7-137 233 VY-7-137 1.45 1.52 526.2 / 233.0 NAD+ 524 NAD+ 6.2 6.08 664.1 / 524.0 5892 C00006 71883 NAD+ 428 NAD+ 6.2 6.08 664.1 / 428.0 5892 C00006 71883 NADH 649 NADH 6.12 5.95 666.1 / 649.0 439153 C00004 42581 NADH 348 NADH 6.12 5.94 666.1 / 348.0 439153 C00004 42581 Methylcobalamin 147 Methylcobalamin (Vitamin B12) charge 2 8.9 9.13 672.8 / 147.1 123134034 C06410 49959 Methylcobalamin 636 Methylcobalamin (Vitamin B12) charge 2 8.9 9.16 672.8 / 635.8 123134034 C06410 49959 Cyanocobalamin 147 Cyanocobalamin (Vitamin B12) charge 2 4.2 4.31 678.3 / 147.1 5311498 "C02823 " 49959 Cyanocobalamin 457 Cyanocobalamin (Vitamin B12) charge 2 4.2 4.31 678.3 / 456.8 5311498 "C02823 " 49959 Adenosylcobalamin 147 Adenosylcobalamin (Vitamin B12) charge 2 5 4.99 790.3 / 147.1 70678541 C00194 121148 Adenosylcobalamin 341 Adenosylcobalamin (Vitamin B12) charge 2 5 4.99 790.3 / 341.1 70678541 C00194 121148 Acetyl-CoA 303 Acetyl-CoA 5.75 5.53 810.1 / 303.0 444493 C00024 50043 Acetyl-CoA 428 Acetyl-CoA 5.75 5.51 810.1 / 428.0 444493 C00024 50043 Malonyl-CoA 303 Malonyl-CoA 8.1 7.9 854.1 / 303.0 644066 C00083 50143 Malonyl-CoA 428 Malonyl-CoA 8.1 7.91 854.1 / 428.0 644066 C00083 50143 Myristoyl-CoA 428 Myristoyl-CoA 3 2.82 978.3 / 428.0 11966124 C02593 37846 METABOLITES_END #END