#METABOLOMICS WORKBENCH dmukha_20240717_144647 DATATRACK_ID:5015 STUDY_ID:ST003367 ANALYSIS_ID:AN005519 PROJECT_ID:PR001941 VERSION 1 CREATED_ON August 2, 2024, 11:25 am #PROJECT PR:PROJECT_TITLE The shutdown of NADH oxidation via Respiratory Complex I mimics fatty acid PR:PROJECT_TITLE biosynthesis inhibition PR:PROJECT_TYPE LC-MS Quantitative Analysis PR:PROJECT_SUMMARY Proliferating cancer cells actively utilize anabolic processes for biomass PR:PROJECT_SUMMARY production, including de novo biosynthesis of amino acids, nucleotides, and PR:PROJECT_SUMMARY fatty acids. The key enzyme of the fatty acid biosynthesis pathway, fatty acid PR:PROJECT_SUMMARY synthase (FASN), is widely recognized as a promising therapeutic target in PR:PROJECT_SUMMARY cancer and other health conditions. Here, we establish a metabolic signature of PR:PROJECT_SUMMARY FASN inhibition using a panel of pharmacological inhibitors (GSK2194069, PR:PROJECT_SUMMARY TVB-2640, TVB-3166, C75, cerulenin, and Fasnall). We find that the activity of PR:PROJECT_SUMMARY some commonly used FASN inhibitors is inconsistent with the metabolic signature PR:PROJECT_SUMMARY of FASN inhibition (accumulation of malonate, succinate, malonyl coenzyme A, PR:PROJECT_SUMMARY succinyl coenzyme A, and other metabolic perturbations). Moreover, we show that PR:PROJECT_SUMMARY one of these putative FASN inhibitors, Fasnall, is a respiratory Complex I PR:PROJECT_SUMMARY inhibitor that mimics FASN inhibition through NADH accumulation and consequent PR:PROJECT_SUMMARY depletion of the tricarboxylic acid cycle metabolites. We demonstrate that PR:PROJECT_SUMMARY Fasnall impairs tumor growth in several oxidative phosphorylation-dependent PR:PROJECT_SUMMARY cancer models, including combination therapy-resistant melanoma patient-derived PR:PROJECT_SUMMARY xenografts. Fasnall administration does not reproduce neurological side effects PR:PROJECT_SUMMARY in mice reported for other Complex I inhibitors. Our results have significant PR:PROJECT_SUMMARY implications for understanding the FASN role in human health and disease and PR:PROJECT_SUMMARY provide evidence of therapeutic potential for Complex I inhibitors with fast PR:PROJECT_SUMMARY systemic clearance. Our findings also highlight the continuing need for PR:PROJECT_SUMMARY validation of small molecule inhibitors to distinguish high-quality chemical PR:PROJECT_SUMMARY probes and to expand the understanding of their application. PR:INSTITUTE Wistar Institute PR:DEPARTMENT Molecular and Cellular Oncogenesis Program, Ellen and Ronald Caplan Cancer PR:DEPARTMENT Center PR:LABORATORY Schug's Lab PR:LAST_NAME Mukha PR:FIRST_NAME Dzmitry PR:ADDRESS 3601 Spruce St., Philadelphia, Pennsylvania 19104, USA PR:EMAIL dmukha@wistar.org PR:PHONE +12154956903 PR:FUNDING_SOURCE This work was supported by grants from the National Institutes of Health (NIH) PR:FUNDING_SOURCE National Cancer Institute (NCI) DP2 CA249950-01 (Z.T.S.), NIH NCI P01 CA114046 PR:FUNDING_SOURCE (Z.T.S.), Melanoma Research Foundation 717173 (Z.T.S.), and Susan G. Komen PR:FUNDING_SOURCE CCR19608782 (Z.T.S.). PR:PROJECT_COMMENTS Project PR001941 PR:PUBLICATIONS Submission Pending PR:CONTRIBUTORS Dzmitry Mukha, Jena Dessain, Seamus O’Connor, Katherine Pniewski, Fabrizio PR:CONTRIBUTORS Bertolazzi, Jeet Patel, Mary Mullins, Zachary T. Schug #STUDY ST:STUDY_TITLE Intracellular and medium metabolomics for BT-474 cells treated with a range of ST:STUDY_TITLE C75 concentrations for 24 h ST:STUDY_TYPE Intracellular metabolomics, medium metabolomics ST:STUDY_SUMMARY Intracellular and medium metabolomics for BT-474 cells treated with a range of ST:STUDY_SUMMARY C75 concentrations for 24 h ST:INSTITUTE Wistar Institute ST:DEPARTMENT Molecular and Cellular Oncogenesis Program, Ellen and Ronald Caplan Cancer ST:DEPARTMENT Center ST:LABORATORY Schug's Lab ST:LAST_NAME Mukha ST:FIRST_NAME Dzmitry ST:ADDRESS 3601 Spruce St, Philadelphia, PA 19104, USA ST:EMAIL dmukha@wistar.org ST:PHONE +12154956903 ST:NUM_GROUPS 15 ST:TOTAL_SUBJECTS 45 ST:PUBLICATIONS Submission Pending #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE 60 SU:GENDER Female SU:CELL_STRAIN_DETAILS BT-474, breast cancer cell line #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - 01 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-Blank.mzML SUBJECT_SAMPLE_FACTORS - 02 DMEM/F12 no adds Sample source:NA | Sample Type:QC | Drug Treatment:NA RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-DMEM_F12 no adds.mzML SUBJECT_SAMPLE_FACTORS - 03 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-Blank (2).mzML SUBJECT_SAMPLE_FACTORS - 04 C75 0 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 0 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 05 C75 1 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 1 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 06 C75 5 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 5 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 07 C75 15 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:15 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 15 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 08 C75 20 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 20 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 09 C75 40 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 40 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 10 C75 100 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:100 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 100 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 11 C75 0 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 0 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 12 C75 1 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 1 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 13 C75 5 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 5 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 14 C75 15 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:15 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 15 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 15 C75 20 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 20 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 16 C75 40 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 40 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 17 C75 100 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:100 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 100 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 18 C75 0 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 0 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 19 C75 1 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 1 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 20 C75 5 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 5 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 21 C75 15 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:15 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 15 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 22 C75 20 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 20 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 23 C75 40 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 40 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 24 C75 100 uM cells Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:100 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 100 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 25 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-Blank (3).mzML SUBJECT_SAMPLE_FACTORS - 26 C75 0 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 0 uM med.mzML SUBJECT_SAMPLE_FACTORS - 27 C75 1 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 1 uM med.mzML SUBJECT_SAMPLE_FACTORS - 28 C75 5 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 5 uM med.mzML SUBJECT_SAMPLE_FACTORS - 29 C75 15 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:15 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 15 uM med.mzML SUBJECT_SAMPLE_FACTORS - 30 Bottle med Sample source:NA | Sample Type:Medium | Drug Treatment:NA RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-Bottle med.mzML SUBJECT_SAMPLE_FACTORS - 31 C75 20 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 20 uM med.mzML SUBJECT_SAMPLE_FACTORS - 32 C75 40 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:40 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 40 uM med.mzML SUBJECT_SAMPLE_FACTORS - 33 C75 100 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:100 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 100 uM med.mzML SUBJECT_SAMPLE_FACTORS - 34 C75 0 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 0 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 35 C75 1 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 1 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 36 C75 5 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 5 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 37 C75 15 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:15 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 15 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 38 Bottle med Sample source:NA | Sample Type:Medium | Drug Treatment:NA RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-Bottle med (2).mzML SUBJECT_SAMPLE_FACTORS - 39 C75 20 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 20 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 40 C75 40 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:40 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 40 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 41 C75 100 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:100 uM C75 RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 100 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 42 C75 0 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 0 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 43 C75 1 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 1 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 44 C75 5 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 5 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 45 C75 15 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 15 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 46 Bottle med Sample source:NA | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-Bottle med (3).mzML SUBJECT_SAMPLE_FACTORS - 47 C75 20 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 20 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 48 C75 40 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 40 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 49 C75 100 uM med Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-C75 100 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 50 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-Blank (4).mzML SUBJECT_SAMPLE_FACTORS - 51 DMEM/F12 no adds Sample source:NA | Sample Type:QC | Drug Treatment:NA RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-DMEM_F12 no adds (2).mzML SUBJECT_SAMPLE_FACTORS - 52 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME=20230125 Dima C75.wiff; RAW_FILE_NAME=20230125 Dima C75-Blank (5).mzML #COLLECTION CO:COLLECTION_SUMMARY For medium metabolites, 100 µl of medium was mixed with 400 µl of 100% CO:COLLECTION_SUMMARY methanol (80% final). For intracellular metabolite samples, the medium was CO:COLLECTION_SUMMARY aspirated, and cells were washed with PBS volume matching the volume of the CO:COLLECTION_SUMMARY medium. Metabolites were extracted with ice-cold 80% methanol. The volume of the CO:COLLECTION_SUMMARY solvent was 500 µl per 6-cm Petri dish (scaled according to the ratio of CO:COLLECTION_SUMMARY surface areas for other cell containers). After adding the methanol solution, CO:COLLECTION_SUMMARY cells were scraped from the plates, and all the content was transferred to CO:COLLECTION_SUMMARY Eppendorf tubes. CO:COLLECTION_PROTOCOL_FILENAME DM_metabolomics_samples.txt CO:SAMPLE_TYPE Breast cancer cells CO:COLLECTION_METHOD 80% methanol extraction CO:STORAGE_CONDITIONS -80℃ CO:COLLECTION_VIALS 1.5 ml plastic centrifuge tubes CO:STORAGE_VIALS 1.5 ml plastic centrifuge tubes #TREATMENT TR:TREATMENT_SUMMARY Cells were grown in RPMI-1640 supplemented with 10% dialyzed FBS and treated TR:TREATMENT_SUMMARY with various drug concentrations. TR:TREATMENT_COMPOUND C75 TR:TREATMENT_DOSEDURATION 24 h TR:TREATMENT_VEHICLE DMSO TR:CELL_GROWTH_CONTAINER 6-cm Petri dishes TR:CELL_MEDIA RPMI-1640 TR:CELL_ENVIR_COND 37C, 5% CO2 TR:CELL_PCT_CONFLUENCE ~70% TR:CELL_MEDIA_LASTCHANGED 24 h before collection #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Intracellular metabolites were extracted with ice-cold 80% methanol, and medium SP:SAMPLEPREP_SUMMARY samples were extracted with 100% methanol. The samples were centrifuged at SP:SAMPLEPREP_SUMMARY 18,000 g 4C for 20 min. After transferring the supernatant to new tubes, SP:SAMPLEPREP_SUMMARY centrifugation was repeated with the same parameters. SP:SAMPLEPREP_PROTOCOL_FILENAME DM_metabolomics_samples.txt SP:PROCESSING_STORAGE_CONDITIONS 4℃ SP:EXTRACTION_METHOD 80% methanol SP:EXTRACT_ENRICHMENT None SP:EXTRACT_CLEANUP None SP:EXTRACT_STORAGE -80℃ SP:SAMPLE_RESUSPENSION None SP:SAMPLE_DERIVATIZATION None SP:SAMPLE_SPIKING None SP:SUBCELLULAR_LOCATION Intracellular metabolites and medium metabolites #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Shimadzu 20AD CH:COLUMN_NAME Merck SeQuant ZIC-pHILIC (150 x 2.1mm,5um) CH:SOLVENT_A 100% Water; 0.01% ammonium hydroxide; 20 mM ammonium bicarbonate CH:SOLVENT_B 100% Acetonitrile CH:FLOW_GRADIENT 0-12.5 min, 80-30% B; 12.5-15 min, 30% B; 15-15.2 min, 30-80% B; 15.2-22.5 min, CH:FLOW_GRADIENT 80% B CH:FLOW_RATE 0-20 min, 0.2 ml/min; 20-21 min 0.2-0.3 ml/min; 21-22 min, 0.3 ml/min; 22-22.1 CH:FLOW_RATE min, 0.2 ml/min; 22.1-22.5 min, 0.2 ml/min CH:COLUMN_TEMPERATURE 40 CH:METHODS_FILENAME DM_metabolomics_samples.txt CH:COLUMN_PRESSURE 900-3000 psi CH:INJECTION_TEMPERATURE 4 CH:SAMPLE_INJECTION 1-5 ul #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Schug's Lab AN:OPERATOR_NAME Dzmitry Mukha, Ph.D. AN:DETECTOR_TYPE High Energy Dynode (HED) and High-Capacity CEM (Continuous Electron Multiplier) AN:SOFTWARE_VERSION SCIEX Analyst 1.7.3 AN:ACQUISITION_DATE 2023/01/25 AN:ANALYSIS_PROTOCOL_FILE DM_metabolomics_samples.txt AN:DATA_FORMAT .WIFF #MS MS:INSTRUMENT_NAME ABI Sciex 5500 QTrap MS:INSTRUMENT_TYPE QTRAP MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS SCIEX Analyst 1.7.3 MS:CAPILLARY_TEMPERATURE 500 °C MS:CAPILLARY_VOLTAGE 4500 MS:DRY_GAS_FLOW 70 MS:DRY_GAS_TEMP 500 °C MS:ION_SOURCE_TEMPERATURE 500 °C MS:ION_SPRAY_VOLTAGE 4500 MS:MASS_ACCURACY UNIT MS:SOURCE_TEMPERATURE 500 °C MS:SPRAY_VOLTAGE 4500 MS:DATAFORMAT .WIFF #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Counts per second (cps) MS_METABOLITE_DATA_START Samples 01 Blank 02 DMEM/F12 no adds 03 Blank 04 C75 0 uM cells 05 C75 1 uM cells 06 C75 5 uM cells 07 C75 15 uM cells 08 C75 20 uM cells 09 C75 40 uM cells 10 C75 100 uM cells 11 C75 0 uM cells 12 C75 1 uM cells 13 C75 5 uM cells 14 C75 15 uM cells 15 C75 20 uM cells 16 C75 40 uM cells 17 C75 100 uM cells 18 C75 0 uM cells 19 C75 1 uM cells 20 C75 5 uM cells 21 C75 15 uM cells 22 C75 20 uM cells 23 C75 40 uM cells 24 C75 100 uM cells 25 Blank 26 C75 0 uM med 27 C75 1 uM med 28 C75 5 uM med 29 C75 15 uM med 30 Bottle med 31 C75 20 uM med 32 C75 40 uM med 33 C75 100 uM med 34 C75 0 uM med 35 C75 1 uM med 36 C75 5 uM med 37 C75 15 uM med 38 Bottle med 39 C75 20 uM med 40 C75 40 uM med 41 C75 100 uM med 42 C75 0 uM med 43 C75 1 uM med 44 C75 5 uM med 45 C75 15 uM med 46 Bottle med 47 C75 20 uM med 48 C75 40 uM med 49 C75 100 uM med 50 Blank 51 DMEM/F12 no adds 52 Blank Factors Sample source:NA | Sample Type:Blank | Drug Treatment:NA Sample source:NA | Sample Type:QC | Drug Treatment:NA Sample source:NA | Sample Type:Blank | Drug Treatment:NA Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:15 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:100 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:15 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:100 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:15 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:40 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Intracellular | Drug Treatment:100 uM C75 Sample source:NA | Sample Type:Blank | Drug Treatment:NA Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:15 uM C75 Sample source:NA | Sample Type:Medium | Drug Treatment:NA Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:40 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:100 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:15 uM C75 Sample source:NA | Sample Type:Medium | Drug Treatment:NA Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:40 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:100 uM C75 Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control Sample source:NA | Sample Type:Medium | Drug Treatment:Control Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control Sample source:BT-474 Breast cancer cells | Sample Type:Medium | Drug Treatment:Control Sample source:NA | Sample Type:Blank | Drug Treatment:NA Sample source:NA | Sample Type:QC | Drug Treatment:NA Sample source:NA | Sample Type:Blank | Drug Treatment:NA Urea 44 228698.74 206130.6877 734233.8032 7286315.218 11060849.6 6738122.387 11206246.28 8481054.536 8616210.774 9525141.806 7027048.605 10272977.28 7683346.431 9297483.051 8720048.324 8081869.666 8529569.431 7563109.512 6837955.397 6999664.705 8392352.316 7702996.319 7412206.727 6840613.195 273496.5171 12589813.06 13603063.75 12598946.06 12448953.82 10016063.79 12588518.45 12338943.6 12504915.37 12782963.3 13047014.04 13422354.97 12796888.5 10231014.32 11984674.1 13051972.84 12397125.8 13046874.75 12817245.48 12317551.05 12559839.34 9699292.577 12890486.04 12338177.43 12867944.25 206652.8569 191407.745 309821.4981 Glycine PARENT POS 22708.66201 5749505.216 45240.08804 16472346.46 15661935.38 15590694.21 17408606.99 16128699.6 16945874.13 16765751.34 15815941.34 15778263.89 16507221.92 17017979.24 16259678.71 16898166.45 17968713.52 16123254.29 16083003.91 15656161.33 16621831.8 16526882.54 15685047.8 16735082.64 38357.40718 3487517.676 3353882.26 3214768.52 3250860.882 3103851.212 3124842.578 3311944.265 3354585.821 3248500.975 3367850.064 3312309.787 3144506.441 3407000.771 3009492.437 3229355.331 3208290.745 3079400.716 3196529.706 3411396.233 3258757.108 3021064.824 3102931.171 3141679.653 3063247.629 70115.44496 5491576.515 54239.63976 Alanine PARENT POS 129660.3583 7783139.293 125736.7687 65351941.22 68058557.69 68712404.59 70146672.86 70994254.54 68242110.79 67915242.49 64845849.48 66603849.85 71079195.96 71427545.92 68965821.74 69572768.22 72278055.31 65389018.92 71123907.59 70214489 70733283.85 69997712.38 68460545.02 70064410.71 120102.3893 10931427.05 10938168.98 10436755.32 10621323.39 944740.2563 10587098.4 10268470.23 9961283.193 10284494.68 10845387.87 11748211.4 10339927.02 840815.154 9900518.672 10048550.74 9456595.955 9856890.872 10807069.24 10817991.03 10368703.33 728305.5236 10811838.86 9200018.628 9296158.368 50360.16719 7228723.979 125102.0032 Choline 60 17970.25842 68856031.77 18440.57571 27400085.56 40028313.8 36447775.41 32526881.98 33638592.38 38590448.41 28755053.2 29077225.95 35974821.47 39499000.75 29073473.11 35855379.48 38333592.46 31227682.31 29470981.27 29766847.16 32814437.61 27925284.56 38124465.89 36716389.39 27155962.76 26844.51724 12949444.18 14331227.64 13903163.84 13388691.74 23944679.99 13561466.37 13785999.6 14127499.28 12753563.77 15779442.39 13844768.05 14243064 25102073.89 13665401.06 13539295.07 14156688.06 13599121.86 14003229.72 14478152.17 14305992.12 24030258.83 13701999.49 14543732.37 13331834.98 20187.43323 68196321.1 28750.52848 Serine 60 13746.45701 21128236.74 14848.48702 39405309.29 41041107.38 38466928.02 45473870.86 42085839.72 41972507.66 38800805.08 38825465.05 42817212.88 43491022.29 43747645.41 42318574.05 41950437.17 39314854.01 39135803.1 41042259.27 41477690.25 43463341.05 42916882.62 40082469.83 37153866.03 18067.16927 20476134.99 21298265.93 20894795.69 20722455.68 23662018.27 22014156.63 19980804.98 20570985.63 19768338.99 21867541.28 19924611.76 21119432.1 25018466.96 19360951.8 20330340.7 18634632.22 21092343.83 21111915.63 21864907.77 19699127.33 22496446.5 20634272.75 21347046.65 20432354.11 21696.86032 21977219.33 17567.43813 Proline 70 1545.966967 12871859.41 2377.931966 21699382.23 27336559.93 22319795.8 28996916.6 25842079.02 24970112.89 26617001.71 21946770.55 27528502.06 25149027.15 25948366.97 26091290.03 24942277.23 26077304.76 23038275.75 24005021 23251087.15 25810489.6 25456330.77 24819697.85 24604547.93 2572.900982 13243274.51 12918421.47 12668676.88 12809431.49 14168365.91 12495589.3 12880452.96 13169989.89 12988231.27 14048614.99 13025240.54 13247442.96 14486619.93 13028646.29 13116332.01 13174346.36 13265914.49 13149200.71 13060174.72 13141818.94 13848654.57 12652546.32 12754739.71 13395541.52 4752.302006 12771962.9 4508.516773 Valine 72 18324.54712 84207167.48 9721.502378 29304905.93 38293207.43 27931744.53 41612771.99 31932255.29 32816516.25 34475768.01 29933362.13 38309432.2 34115742.21 36465610.08 34346025.68 32204279.8 32536354.15 30772331.42 30321459.18 30293025.46 35512060.13 32781778.98 30211274.92 29816213.73 8137.734785 33745744.76 34152210.89 31727665.75 31582574.87 39908981.63 32568733.93 33500885.95 31917478.96 33028499.46 35285145.59 33556489.48 32521919.29 40097666.61 31481137.01 31815219.97 33874025.35 34542398.9 33803654.17 32757359.68 33312154.04 35991026.91 33840551.18 32972876.54 31081123.07 17199.62034 83229333.77 7372.747279 Valine 55 3075.725342 33731889.17 3449.098704 9837401.495 12819797.7 9311844.042 14080565.62 10745960.42 10917286.92 11842972.13 10167477.98 12973889.51 11062786.91 12026239.97 11811322.46 10947131.89 10977148.6 10622460.04 10231899.85 9845693.184 12036710.03 10671278.3 10215915.35 9744100.151 4233.77379 11510039.82 11786584.59 11293247.29 11187631.3 14420194.23 11328528.93 11161928.57 11530289.26 11983285.77 11894825.04 11664404.35 11364168.57 13916440.73 10759871.03 11627242.55 11888707.29 11610318.9 11987674.85 11599784.99 11533202.72 13380123.57 11694786.36 11477778.13 11543256.26 5385.114195 33984695.08 3093.842896 Threonine 74 POS 18020.12755 47677944.41 12838.57054 14083765.97 17101894.55 14659522.73 17740493.26 15086216.04 15898494.61 15135928.02 14215375.29 16910426.74 15757869.88 15773950.76 15786020.9 16208181.06 14523146.31 14990811.57 14456231.33 14784581.75 15448408.24 15620933.33 14643107.66 13179546 22185.31805 16902219.81 16968097.3 16436984.86 16250294.82 18067040.94 15989284.25 15832270.03 16360654.19 16983878.82 16799837.66 16762331.28 16442375.04 19229874.13 16159989.23 16917798.22 16853721.29 16373308.3 16632792.29 16690874.65 16352481.09 17166922.2 16021627.27 16872244.25 16517004.48 21538.99021 47659947.58 20535.18532 Threonine 102 232213.0535 24879178.88 128659.7166 7026936.173 8618742.78 7346639.208 9044113.704 7799499.468 7884965.992 7639088.622 7059207.731 8525015.483 8018794.847 8025576.119 7959065.727 7914384.428 7525321.925 7488391.75 7392463.29 7310575.668 8139834.898 7969662.664 7591002.448 7054699.88 269703.7934 8482168.489 8744635.293 8445180.751 8190827.147 9621596.357 8078839.086 8211532.443 8234202.434 8590141.456 8814928.666 8423723.638 8538782.165 9790207.845 7856627.683 8610574.225 8427411.203 8563712.684 8263386.551 8358042.793 8213060.054 8648465.643 8425908.591 8078896.155 8326535.598 263146.6812 25636910.46 241437.1106 Cysteine PARENT POS 3711417.61 38379208.57 11228068.4 8669313.068 7943075.64 6590008.674 7106338.457 7669097.318 8438438.228 8252773.32 8390413.053 8437021.372 7322210.517 8351962.526 7361459.3 8781889.473 7484553.228 8525267.153 6157459.778 5995883.849 5755048.552 7777133.935 8638585.723 8219692.974 10908411.78 44041085.4 29652465.36 41352834.17 12974842.98 9995187.093 26980456.66 16683800.46 43830889.98 9350703.73 11990051.81 10709747.43 6457285.246 13976186.32 6380499.995 11774551.96 6311196.494 6992310.26 13057705.66 42535379.14 8761044.33 27540387.14 8543800.518 34371098.29 6744069.879 17536333.38 17603504.7 8575491.529 Cysteine 76 1167.877482 152002.2053 2497.448087 111637.6231 140074.6802 188862.4107 392805.3704 254875.0253 503995.1627 240291.5744 231993.9915 340966.1534 427399.8623 749030.0994 702485.0384 648742.628 350862.2105 517222.4657 471464.5876 508183.068 574979.5358 364465.6621 282979.4002 281247.7436 9587.674018 95738.08671 79374.31098 76558.1596 114920.4479 86983.56972 103580.8776 88975.72502 77963.2464 93322.35148 79443.36767 73899.99785 72089.54676 68807.58319 60043.31293 64371.21064 66374.83074 54130.31823 62342.92901 60388.1962 57662.82557 72720.41718 57266.70411 55179.33034 57189.59471 1331.197938 154248.6128 4939.408347 Niaciamide 80 38523.54995 45265490.16 40401.68363 11398239.22 22948918.57 12729925.69 23885226.35 15602856.87 18206628.27 19688626.22 12376399.63 24068759.8 17211093.07 19211354.98 18157932.42 19731007.19 15280951.62 14109248.23 14585690.37 14432770.08 19050344.18 17676872.18 15384410.75 13909000.44 69369.89777 21449335.22 24046548.78 22495598.84 22376737.84 22868787 23116306.53 22163535.65 21745523.69 20819108.56 24442472.24 23706792.11 22804120.45 23553591.93 21131999.52 22176756.22 20812392.13 20806684.22 23815207.83 23441867.13 22559923.43 22334978.64 22587290.73 21182277.23 20690875.87 41666.72853 45524642.47 41875.62488 Niaciamide 106 6926.796621 1033447.326 7954.801053 161194.8654 355306.2907 174956.5953 348950.7254 234592.0479 271776.6209 294282.3421 173828.9783 364560.0776 244446.5437 267580.963 264271.9044 282655.2559 220638.94 217148.2294 209643.0152 213582.7186 280776.2405 261136.0796 241541.9203 201411.5877 11190.63778 343837.0929 393504.1376 367731.8606 370403.7105 365011.4418 377487.4675 357859.8826 348840.0663 335806.5166 417639.3039 389901.2495 388542.0401 381031.8613 344539.4272 378286.0447 341253.3207 324221.743 397170.2225 413312.8527 372792.814 376565.0907 377204.4643 339282.4039 330269.5769 5930.446023 969322.8715 7777.937543 Isoleucine 69 3301.800923 80726875.01 3814.430952 73603552.34 93710620.67 69394582.08 99517001.29 75669417.08 79660436.47 85068331.97 72903885.29 88908047.61 78278416.21 85506158.77 84299099.89 81206299.75 80891686.1 75644354.59 74602698.89 71386750.27 88608901.17 81914444.4 71812824.3 71862898.24 6488.823546 63982240.36 65452665.02 62794405.48 60820063.55 73532573.61 63880492.48 64868488.18 63348323.93 66649255.14 67640108.11 66022558.91 64159498.56 75504126.56 61899205.43 63928153.17 65925765.63 66458471.1 65250318.2 65957606.67 65376012.31 72713920.81 64629111.06 64443796.83 61711246.53 28670.70491 81462612.47 3858.812164 Leucine 86 4819.280139 53871487.6 254.0775685 43174721.1 61554456.08 47583516.91 56791647.58 52367259.65 49353971.54 57880083.07 49864827.89 54514144.72 50548782.08 50983270.21 60014413.85 58183281.51 52447804.56 45241636.01 45705094.78 43770878.34 45620266.01 52506018.12 52782648.04 51835138.89 5083.657226 40847917.31 40555978.13 39278982.34 38932625.05 48109761.62 39915523.78 38111458.47 38043679.54 38390693.14 42060259.33 41606162.56 40791959.51 47455794.45 40040409.7 37700168.49 39748979.33 39150054.1 40239433.45 39059656.77 39816351.37 46919246.15 40881141.99 37459972.14 38449497.89 5742.211616 52384854.05 4564.838916 Asparagine 87 3679.334114 1489233.832 2927.424965 22229238.94 24137794.23 21975731.2 26123866.72 22816849.76 22715513.74 21639615.41 21322880.01 23905134.89 23585662.53 24153296.89 23062391.69 22568087.57 22139733.83 21410038.59 22616282.96 21643572.99 23583262.56 22581436.71 22253163.24 19514520.18 1959.341156 9560474.344 9881348.691 9552087.219 9602785.324 9953097.573 9522351.362 9701395.038 9643946.529 9769555.999 10021645.59 9849338.329 9913515.152 10259484.88 9164047.61 9145911.013 9664307.013 9767380.547 9522065.495 9684902.284 9450046.978 9581850.228 9572435.48 9239337.5 9384830.785 3589.743029 1421256.76 1249.386846 Ornithine 70 19422.76835 8968.059325 2149.689547 9775057.456 18175125.8 9671953.701 20445463.63 12504724.43 14780039.23 17437489.6 11095521.05 17407026.46 13004288.33 16034536.16 14465866.28 15151778.1 13814544.12 12204060.91 10744896.49 10737252.91 15693129.12 13756966.83 11787592.38 10888164.33 36603.82533 17493689.68 18476366.34 16900686.12 17484633.83 11990081.06 15005758.76 15990109.75 15197978.61 15624674.89 16008641.1 15956558.36 15175176.26 12296921.93 14610256.45 15781805.65 15219279.27 15337800.07 15258305.15 15704719.25 15426546.65 11017361.84 14981221.16 14934314.41 14892107.41 39576.11157 32787.5665 4762.496431 pABA 120 1009.548649 35934.14185 3707.645391 5918.162759 35504.35771 1652.025406 3703.137702 964.3034188 45971.00895 20310.17674 23545.78437 60590.64697 6714.677657 29814.55995 16148.39344 40883.14632 6015.283606 6707.900258 13400.20083 4483.136071 36859.22097 868.6281028 45270.89621 11698.765 3797.438258 76225.93616 78461.36089 72919.71386 87882.18831 672279.332 68243.18677 84017.17096 76668.82181 73472.20532 80519.70892 75544.77427 82081.0365 628380.189 61956.72098 76201.59964 81810.67392 83688.93419 84433.52154 84936.49236 78656.22277 613070.5624 73357.34395 95030.03101 67484.23304 2698.706395 65843.56194 1097.801634 Glutamine 84 4204.853496 95639212.1 10709.32336 68902076.81 79238983.53 69441427.1 75639700.08 70654999.92 69641536.1 68629480.18 67325105.11 74072601.12 72586217.58 70148999.54 71678792.87 69981360.21 67640461.4 67601256.18 66634711.01 67934309.22 70428191.9 67613952 70579913.34 61454863.67 16643.51569 55055342.57 57916844.03 57252682.7 53313001.91 64458892.72 53617124.77 57528747.88 55987124.03 57038148.34 58202733.21 56806039.04 56543107.44 63052194.85 56027684.98 54340908.25 54918991.37 56262162.65 57485549.24 57350390.44 56385367.6 59282969.54 55679501.93 56275884.34 57348934.62 38199.09565 96215699.53 7204.238909 Glutamine 130 348.8159893 175372.0955 698.801407 113495.2654 129981.7427 122631.0975 129494.067 133869.8434 119972.3819 103617.5562 117589.6984 131582.6166 118085.0158 133839.1803 118510.3522 127750.4097 117116.9707 103386.5845 122397.22 120575.1746 115816.3779 124807.6363 118550.6539 98688.53024 364.3820094 87899.72188 96718.82473 97403.43593 82380.99402 100723.2373 89764.20871 91254.97555 92420.90501 94638.53422 99767.66226 91307.71618 95100.36037 102370.0701 99117.53208 98091.49589 96763.50157 97531.81247 94857.47206 97047.20824 106116.9463 114838.8323 92943.46753 84931.29395 96480.89372 992.4852745 171199.0213 791.4953758 Lysine 84 155000.5966 59852806.46 96241.67689 7283575.991 17051101.69 6173941.561 20025838.79 9029539.879 11508414.18 14045394.65 7868573.018 14708957.1 9153559.173 12497762.12 11050128.83 10859932.37 10229348.72 8792898.018 7029313.742 7143261.679 11764915.71 9718244.129 8257143.426 7573972.995 35595.79408 15487467.18 16417448.32 14878639.17 14812458.52 17681656.49 14486802.48 14812342.55 15098576.49 15610816.29 16815233.72 15641131.75 15307113.63 18021359.83 14691424.89 14950767.38 14761701.24 15543236.97 15720789.91 15492804.62 14812619.47 16355110.92 14865919.14 15131865.34 14576984.11 34360.54908 56652563.69 80346.83072 Methionine 104 6575.495459 75350628.81 10731.71434 68155468.76 86310761.26 65416761.31 90766292.7 72759247.8 75107707.6 81396736.82 68924392.43 85833389.37 77048149.83 83063398.57 78560611.48 76582451.86 77743142.52 72064200.38 72220910.43 73727087.72 83641878.3 75227747.79 71367049.23 69501623.34 1597.812754 53863054.26 55919419.54 50465863.89 50564167.82 60305663.63 54780224.56 54400878.09 55599964.35 53709810.55 56106707.77 54636426.32 54911609.37 60255754.06 48749939.79 55374313.55 54603653.66 55210263.38 53293080.16 53707814.02 53794986.02 53092812.97 51342638.55 51123114.72 51368700.74 8931.109794 78529751.34 15543.79199 Methionine 61 2814.671383 37027917.89 3259.498681 31564565.9 39804655.95 29219413.09 43650177.19 33309051.89 34656148.79 38137980.46 31128511.69 39612425.23 36519407.35 38771231.2 36029880.19 35545707.18 35741004.01 32121993.89 32769960.01 33079730.17 39756843.02 35588227.38 32180582.72 32034900.17 682.6844959 24047697.57 25308413.78 23151215.08 23155942.24 28228952.07 25411182.06 24344615.14 23984128.49 24370378.75 25296137.67 24554509.49 23993328.57 27755748.12 21944462.39 23673994.04 24657300.39 24829696.56 25010798.17 24622719.73 23879584.59 24331313.28 24436484.13 23233646.12 23876870.14 4263.57495 36658457.56 5799.326312 Histidine 110 POS Histidine 83 23439563.01 24947431.22 22030368.2 Pyridoxine 152 7317.63069 43905928.6 5443.917352 6651569.622 10337551.19 6619730.913 11014593.48 8109353.91 9354344.678 9933799.17 6973075.211 10839963.5 8268247.001 9557449.001 8734141.49 9294642.784 8317353.251 7905440.292 7048649.998 6945081.103 9428002.471 8153269.781 8142726.203 7532489.232 9028.8797 18713627.41 19322239.83 18916459.33 19018158.93 20678730.73 18955100.78 19217081.29 19953857.98 19638257.14 20330802.47 19048881.47 18795788.76 21377446.3 18272999.24 19057507.79 18733765.95 18207361.21 18735007.4 19379109.49 18813166.45 20654015.59 18816977.35 19200178.31 19478925.83 7816.193838 42392046.27 17635.65411 Pyridoxine 134 673.2632292 36864072.82 339.4671692 5804964.493 9097515.406 5655414.524 9574656.669 6744116.111 7952195.634 8483297.555 6102232.401 9074660.431 7200112.803 8074988.168 7519061.898 8040113.128 6962257.251 6800114.427 6046585.248 5907291.03 8011156.751 7141864.765 6895076.399 6386559.641 236.9212298 15570488.66 16082956.98 15364089.4 15526970.15 17231475.95 16280819.11 15917035.58 16576707.7 16591801.29 17305096.06 15670943.78 15886290.06 17347776.62 15513047.4 16149422.64 15934369.85 16022112.55 16129306.58 15887290.46 15475726.51 16450134.45 16148819.6 16096951.71 15791634.99 2107.033201 36439265.18 726.9365695 Citrulline 70 6119.123778 64015.32997 12274.91197 951894.6792 896413.8197 970824.8204 987802.0477 953648.583 1025308.01 1155426.461 873290.1944 864904.8349 948916.171 983049.699 963480.0554 994323.4672 1234161.974 899553.3378 899932.1527 906639.2825 987040.9101 957907.1335 1057443.507 1266644.415 16254.53186 301565.5483 376941.668 278704.0565 288928.7032 318763.6497 303657.2412 303801.1202 298293.3161 336986.3659 350038.2734 314523.5269 337363.4974 312135.32 237279.581 327264.3177 300482.4756 333613.5666 306117.858 313044.0526 356307.3389 303340.3536 324866.5844 291841.0559 342991.9686 22025.04172 67309.92993 18058.60439 Citrulline 113 346.8968702 3021.498247 1009.644019 5636.796898 7654.867705 5483.190685 4700.504107 4552.472019 5201.828326 5420.9312 4518.146676 7063.91568 3417.91022 4152.27091 4113.288785 8631.483288 4684.442065 5882.01239 2803.347403 4168.618076 7534.80136 6215.319584 4726.723686 4224.407897 1392.77134 13513.05606 12284.80654 12300.40009 10294.74371 8838.95693 10261.79696 9257.934377 8195.570834 12429.15199 11154.96158 13421.58767 11054.51903 10928.51976 9677.111186 6382.816284 12024.10186 12313.06135 9557.476858 9795.624279 10582.46515 10684.33282 8364.521116 9269.915392 12343.15233 1805.693131 2569.555145 1402.153968 Tyrosine 136 3913.205319 86964894.74 3892.438837 39970992.43 54919316.64 40073137.31 71272993.13 51816943.24 53733473.72 50594474.54 40529894.86 53727593.71 51726266.66 64982180.64 53446197.05 50494716.21 53265306.53 48692466.54 47371178.9 49601079.09 58625358.57 53472961.6 46106683.35 49012027.31 15681.48545 43097029.71 43970470.89 40441701.84 43419507.9 44966513.12 44343751.42 40315330.67 41990520.09 43202153.88 40131797.61 41367401.21 39764970.57 51336405.98 41049110.47 45197056.03 42819165.81 40927705.74 40750648.58 40576722.72 39935247.4 41355817.26 42460275.36 40183904.08 41908169.42 11952.86901 85090559.77 7822.861853 Tyrosine 123 1153.250904 71668817.1 2289.309309 33313149.16 44721804.83 33523058.23 54327994.71 42476610.41 39605476.73 42219683.84 36138784.81 45815296.09 43555763.61 50551327.23 40913533.62 41376411.13 40299153.83 38840513.05 38482559.82 39025200.47 50503213.41 41874708.06 36058371.24 34357877.29 8268.995892 37396659.67 35054468.37 33749498.8 34335778.78 39115967.77 34329516.4 32827494.94 37145349.19 37152061.17 38349320.86 32932349.03 33879811.69 39193967.95 33176883.85 35032332.06 34635619 33272268.8 33302603.34 34083246.22 33042489.24 36442381.16 34472482.96 33135446.68 36405943.74 14784.79924 72927810.28 8607.845472 O-Acetyl-L-carnitine 85 4196.362089 4096.61456 1777.045149 29782038.91 27909652.97 29372747.83 30552199.28 32643639.3 30801025.59 28690196.74 28766186.11 26645198.32 29467772.22 32821513.74 32026775.77 30122992.45 36184372.35 29297370 31317089.72 31291458.14 32278294.69 32152209.58 30234998.11 30879025.52 10619.93246 481575.4579 534592.3669 497810.438 491182.7437 88559.65163 524030.7082 524385.5522 511717.9025 511108.8621 533969.8672 523524.2287 486364.5924 81798.21887 516508.143 523303.9381 483346.6539 483732.4108 496480.3852 482902.8869 500611.6164 76873.75623 513772.7422 479242.1502 510090.9693 6720.627663 1250.733226 8419.360699 O-Acetyl-L-carnitine 145 364.3949072 170.9472573 253.103037 565019.9658 526747.5716 549776.2336 615386.4208 629445.2854 572481.0155 556103.3015 565296.094 499108.4911 596751.7896 606291.945 597708.9271 566782.9773 674428.6673 543333.8673 571953.8581 575445.2697 581937.2289 605824.0156 548075.6154 591138.0122 846.0333252 6810.701675 11770.83131 6692.964958 11832.7585 2601.342098 13057.38443 12527.00311 10265.3341 12375.33029 11503.7017 11965.5947 12004.18265 1958.09021 13443.02912 12589.799 9628.904629 7176.661129 12365.73873 11283.74397 10707.71219 4005.726585 12084.74071 8096.395872 11119.18665 637.9649968 47.00483896 1157.813077 Tryptophan 146 2216.860113 38836137.39 2436.6209 31064783.65 41162899.32 30329485.9 45983687.58 32901396.6 38021191.97 38937461.68 31987113.92 41222768.75 37757022.4 43684986.65 37139427.87 39009064.43 40786028.23 32116763.66 31471453.91 32383862.7 42160910.06 38332753.51 35518425.33 36733991.89 2959.51393 17275806.89 17166818.74 16274650.06 15716815.06 20068793.83 16461269.79 17409244.45 17309548.03 16487320.26 16569144.4 16682924.69 17194450.62 19814781.85 15131031.66 17137428.41 16736949.44 17127099.24 16572871.01 17025370.21 16214093.35 17516170.4 17224313.8 16062686.23 16349674.88 5658.792527 39202041.02 3656.641272 Tryptophan 118 88.88822538 13128665.97 398.4331012 10706384.42 13517164.91 10081643.79 16586339.22 12386705.22 12893858.12 14061027.54 10975300.94 14187151.17 12730559.25 14861014.04 13952752.75 13088811.63 12736668.57 11309402.32 11290103.88 10703435.73 14694586.63 12774669.67 11825980.62 12553254.53 308.6460261 5806528.394 5896240.841 5462617.358 5553435.068 7208540.1 5655875.606 5817153.975 5614519.138 5740209.767 6081235.632 5877505.368 5749684.633 6638053.027 5221188.393 5740033.677 5616740.054 5897980.799 5958798.049 5763816.461 5641070.871 5829484.54 5757509.63 5451091.7 5599422.271 1316.413083 13207909.79 489.007225 Pantothenic 202 508854.0542 10194363.38 551278.1774 4210831.868 4144883.086 5034410.47 4731410.192 5098054.289 5571732.289 6529644.144 4155544.91 4360586.259 5059796.34 4988344.64 4987218.896 5697165.243 7374224.101 4225392.462 5053810.247 5145810.048 4916444.27 5100535.231 6011528.941 7303247.398 549943.9206 1548302.466 1640797.051 1520538.557 1375816.969 1463182.35 1510610.051 1534799.752 1425012.678 1646938.686 1628853.427 1546076.505 1550080.13 1655999.02 1589611.467 1510529.027 1386765.749 1647657.054 1482397.967 1536686.505 1500201.531 1579059.037 1367898.756 1531995.365 1385150.361 541669.6636 10237527.51 523259.1713 Biotin 227 84838.71732 105648.8406 77102.78804 5348338.899 5550506.38 5641122.654 6738856.597 6527382.958 7688706.15 10043317.52 5330721.775 5950333.155 6069382.306 7050540.002 6410974.225 7681868.431 10816032.05 5607123.084 6156827.968 6017642.723 7088471.616 6555897.271 7979128.523 10954835.55 72537.03159 5080916.9 5450771.589 5061074.964 5070240.192 4973774.834 5183846.368 5037211.042 5143257.488 5122601.215 5470027.988 5337306.093 5046936.467 5134263.682 4891137.929 5055070.484 4796983.181 5098016.332 5028887.473 5110755.799 5001834.476 4714667.268 5027542.31 5078575.074 4813653.452 47455.78322 143454.8841 77737.29175 Thiamine 122 1807.906541 39449918.23 11129.6382 18547703.58 26490923.06 17048016.21 28043475.3 19928697.16 21833910.89 23255345.5 18750022.7 24014169 21272705.71 23843502.63 22085628.8 21877546.07 23053272.11 20290151.16 18597536.47 18588297.17 24115132.64 21772844.07 20174970.35 19093256.99 854.4661746 17536181.04 18180275.98 17550905.25 17328035.03 17740223.83 17429311.91 17566674.62 17792312.33 18118194.34 18619311.43 18241365.77 17281737.36 17495726.98 17219432.6 17648865.63 16952181.67 17348516.16 17361482.01 17703394.09 17973399.65 16713938.81 17931305.83 17500062.64 17164669.66 3246.566065 40367491.28 10378.31644 Penicillin G 289 POS 7196.111391 1291.030805 2111.662227 29100524.76 43086832.7 26978836.79 45532341.88 35232500.85 38621464.71 41729845.29 30923093.16 43612266.97 36549004.44 39910382.79 38892825.94 39636724.48 36174058.22 35182917.8 30626097.12 31832773.82 40030601.23 37482128.98 35047965.87 31934258.68 3377.798988 76920721.01 81954417.34 80250861.34 76087970.32 93803662.36 74928646.17 74781900.28 76476355.64 74158435.5 81770781.49 75170754.25 83007355.26 94141210 77875274.54 80163298.14 74442895.32 72106865.36 74480979.91 81661245.47 75689014.4 83245171.46 80970395.91 68261635.99 73720375.03 39637.64802 2196.432624 5054.587428 Fasnall 218 1166.468712 747.9020987 1281.575145 1245.624717 1751.880237 619.568211 1733.140628 953.9695075 1107.047519 733.1515231 990.9666628 1109.727333 995.6974832 788.9930938 798.468718 1148.157592 1498.022522 719.485489 633.5683488 561.9892098 1515.721381 972.5184991 1040.120119 1251.539398 625.3268196 659.545724 1277.599419 846.7352348 747.8050064 865.376672 515.3278502 642.744705 955.5113577 741.597803 796.616212 763.2369263 675.8999357 406.4302664 920.4136991 878.9433595 842.5654648 534.1350307 668.2833107 546.3667368 759.5176714 1054.375446 498.4086677 913.6914096 576.040648 511.360683 710.7533272 1296.240286 GSK2194069 344 393.1590847 217.6878287 135.6350139 354.1351254 307.9846864 213.066443 223.9985966 284.8817089 301.4228856 187.5331152 234.0171403 481.860531 267.7583802 225.1355527 130.5156652 189.1843754 216.6126273 217.5300995 225.5692998 344.7474432 152.8676752 586.4710873 322.0398344 179.1965838 270.6476948 196.7572087 218.8858161 105.4828742 180.9652142 177.0461333 139.3695394 376.5439362 200.1907102 141.736376 138.0011059 215.4257298 172.2595736 316.2325955 108.0548662 180.9498641 433.3734175 278.9539307 229.4764375 360.2773295 281.0765772 207.0173103 336.2772507 135.3780859 247.7483082 150.0217414 348.3445785 249.2503315 Folic 295 1537.675173 3750077.167 5705.744746 613483.2298 1203351.104 559580.0485 1282033.088 712914.2596 895205.6748 1120504.039 570663.9804 1082847.964 770905.7152 953811.4817 885573.8168 933942.6516 820512.3277 771916.7965 546935.1996 645040.6386 1010003.95 762632.3958 742967.0773 659723.49 2896.511581 1414822.545 1470375.007 1327414.191 1325574.975 1285122.185 1459586.611 1381847.962 1337010.066 1470842.887 1508173.326 1456372.357 1289551.509 1314300.986 1402678.725 1436070.478 1352842.11 1374201.214 1351150.045 1344835.718 1456534.335 1337058.083 1351400.704 1471676.358 1335709.377 5858.476041 3801640.892 1853.131844 Doxycycline 321 483.0300469 278.349136 585.1769749 742.7120802 497.4935196 319.4387542 330.4649362 1076.752723 412.173066 327.5196358 184.7619958 496.8945204 83.33985159 2652.672585 188.1427486 332.306396 333.4473689 279.1442759 413.4236369 248.6398013 700.9096982 187.5806068 187.7635046 745.5382079 84.53397548 636.2102227 411.4481513 369.2258621 240.7814971 518.2391875 182.2197462 273.3037575 321.6871486 762.3057569 326.4268103 235.9032448 176.7225805 355.0999966 243.8975327 461.1791517 543.9026809 329.0693697 324.2348438 362.3507436 550.979595 316.728228 276.3237729 369.7437928 336.6486531 340.4493817 158.6309174 338.3117617 Puro Heavy 121 418.9071981 319.624955 298.2767928 1163.22297 6887.975398 1795.875788 995.5197988 1662.12961 1917.426482 1633.379709 1703.733446 1051.131978 1200.853535 1970.574316 21482.26398 819.7894524 1537.48511 952.936561 698.3821469 1125.607318 1388.413768 858.6346433 1333.348414 1589.571202 392.6873933 400.5118577 646.7525628 519.685789 606.8004006 306.8026563 340.8669692 385.2071675 320.1725129 282.6957703 548.0005786 242.8276508 536.729822 371.1866837 775.6630236 3064.530092 362.6194399 507.0930921 550.3036632 333.5587928 385.1092102 568.6824141 327.535536 2542.970276 434.8955039 232.4210907 290.9389744 234.1709795 NAD+ 524 471.2207593 270.5164267 389.8476673 23636637.67 20973115.3 23637577.98 25412701 24700617.43 25311646.38 23608556.32 22709269.95 22208523.58 25083182.04 26798765.67 25069806.93 23235613.7 26264935.81 23370266.77 23871832.6 23903845.39 24798458.1 25522220.77 22053966.99 25389204.81 4290.390965 3683.807211 1596.176199 2216.287126 1348.009359 2160.887065 1852.31956 2329.414142 1044.497319 3873.331364 1320.404084 1489.808392 4186.747544 732.0667525 2837.489524 2274.08423 1160.242737 2600.322082 820.2317657 2015.604554 1696.546142 629.7480747 1080.93348 594.3677937 2707.975683 538.1782159 1059.464981 252.9545248 NAD+ 428 66.17211473 32797052.32 30674747.18 32064553.16 34882956.98 34475628.38 33882860.45 32033327.63 31022509.89 29540180.24 34539962.24 34929346.56 33811987.69 32400820.74 35707553.28 30490655.1 32767248.67 33274388 33014221.72 33050962.69 33883016.53 33174302.11 4405.326207 3228.564136 2178.200857 1029.744294 1885.554365 624.3046165 1430.168055 1108.738025 1007.09204 3531.428436 351.6682526 871.7414782 416.1807406 396.1651557 1810.813364 152.8894762 739.3044157 481.8573268 163.8059047 570.0098021 481.1000415 105.2992114 1626.693534 168.1188227 1195.018398 141.7834663 NADH 649 1660.877398 761.0816625 721.5084911 953063.6508 766011.406 1074103.351 1512134.39 1111665.651 1237539.553 1623178.426 1114398.349 1042381.743 942870.618 1519841.425 1168080.945 1328404.695 1509423.643 1151982.903 920176.0896 924433.5487 1123699.452 1117176.136 840474.1922 1325353.435 468.7895221 540.9233404 514.387291 474.8706047 745.4815501 1208.428946 544.5650815 477.5978192 550.4673217 624.2323906 390.1714486 795.2422443 969.3898013 229.1180754 458.022601 482.1510855 966.0819395 834.9621534 762.2121678 404.3159963 265.0857209 696.5491498 481.0545291 555.408938 612.3679546 736.1590852 769.5297947 320.4108071 NADH 348 73.70763472 412408.311 350138.2371 456205.0362 635432.3171 466079.6936 522832.6013 665921.1804 492036.7172 448000.9747 421342.5792 666836.8414 483168.2413 559438.3548 630417.6976 486247.6409 419177.2844 387844.7442 502471.6832 491191.5322 386105.344 584763.5044 81.49350242 66.57005685 76.59362174 69.94949301 79.14534072 78.11514525 196.8958363 467.8246605 Methylcobalamin 147 236.4776139 1240.783064 158.007056 1956.226701 877.909128 874.4555614 661.2349662 977.7269367 479.0493288 466.5220575 557.6689521 935.3568408 718.0938185 510.617159 759.0734572 725.2744565 336.6123772 561.2747616 932.1244556 606.3553818 441.3347553 662.9074837 559.8674075 958.9594083 108.3648351 640.4060447 393.1087616 412.8002018 165.0609791 289.4248337 285.2780375 342.914385 199.8387849 150.3274503 238.7120942 223.7685415 269.1400661 326.8677654 147.4941054 308.7615764 280.3535152 325.4691648 136.9137801 233.3368369 133.5601817 154.1683071 291.9217362 391.2122571 673.6094916 271.1079463 632.6711609 305.6540399 Methylcobalamin 636 Cyanocobalamin 147 319.6005678 1108787.77 242.2148867 4015.771562 5168.360158 6974.47607 9374.511701 6213.369771 4197.734804 6979.65699 5444.476169 8997.810135 4464.391988 6807.241683 3542.413704 4306.84044 6510.559142 3362.359031 5909.822209 3581.446323 5203.769994 5977.927469 3907.012216 7450.991151 243.6835761 6212.654697 9377.400812 4399.750041 6212.367217 7562.511975 7260.206697 5599.12409 5137.5203 6136.492036 7148.811855 12751.75877 8628.224217 5777.260873 7493.330584 13360.59722 6778.071766 6972.240352 6887.404391 4695.957012 7880.677092 13362.96913 12031.75312 6383.365199 7854.88592 238.2113724 1084034.695 318.3542386 Cyanocobalamin 457 167303.0843 1235.510106 816.9126956 1091.814287 1333.925453 744.3497756 1293.088938 815.953054 615.5396141 649.0594698 403.7944219 1029.371377 936.9494947 771.471533 824.6994177 422.6624587 829.2151708 446.1824072 1266.379217 710.4402919 402.0871333 847.8878084 731.5398255 533.7841382 626.6727347 1343.165692 753.2389164 748.1973232 1310.083712 488.0533927 1310.488117 716.3641393 347.4367185 980.2175695 889.4680264 580.867761 1252.580487 499.7872835 506.6463423 2153.752102 1234.617482 646.7476913 1261.418318 530.8400491 1835.097444 492.2652712 274178.8091 Adenosylcobalamin 147 125.2863881 67.23359236 87.20800471 384.6801376 422.1435582 708.8065827 870.3347852 474.133684 1005.410054 962.8667378 638.835053 1037.063823 1011.709424 672.996355 1314.961299 809.9560477 840.4005963 1141.90278 1773.417554 986.8045453 1041.946754 5502.108718 504.1363393 715.672047 246.9730861 47.96405179 197.5271652 113.7661968 83.2743006 82.12646804 66.95342546 82.37865773 67.87053853 38.15193871 113.9625325 130.0298228 127.235891 121.3685791 84.08954877 207.1780632 82.39678872 111.7301324 133.1124027 196.3057089 83.7237815 118.0109914 72.4179967 109.0631709 89.06111849 95.89704578 197.6280511 138.7980395 Adenosylcobalamin 341 Acetyl-CoA 303 104.0178686 61.7266995 57.40000529 3059570.285 2414821.581 3157316.945 3242758.166 3660280.996 3249115.087 2830215.252 2934177.311 2514422.496 3313720.686 3074908.052 3318745.671 2993941.186 3084177.463 2943494.24 3051238.231 3091844.072 3059470.153 3225516.504 2957292.07 3182773.083 2156.986219 578.5605056 963.0098996 666.2092757 943.5003081 423.8295752 403.3734963 411.0145529 521.5558251 358.6261197 281.153538 330.8654447 235.878201 305.2858805 392.341521 238.3906784 128.7798317 239.3821078 180.706855 369.5244474 283.6429688 235.0516547 178.2689878 189.3110312 171.169478 137.0203462 320.2387738 115.9099308 Acetyl-CoA 428 379661.515 326161.0844 379544.8348 408809.2559 406262.0051 454859.8247 371511.6171 378631.9724 351069.262 416906.7672 430121.0268 415575.4526 408743.2051 427133.1626 373502.6178 371355.3574 429455.1502 387522.5319 443240.7274 362377.5354 401943.183 Malonyl-CoA 303 181.0951922 42.75685626 39.99409483 57630.4132 52385.70713 59304.73163 71444.67314 60235.00373 60754.09358 78495.85043 52549.3998 58271.73821 64732.35895 79596.17485 61251.3338 67560.19719 77792.60864 54134.26136 61380.03249 63461.18745 69678.13017 63174.16903 54800.46149 87543.90349 455.2698219 123.7429196 39.4814043 178.8130527 168.1803949 79.79231469 115.853282 106.539046 85.87847555 42.92555969 97.31178953 75.15412509 41.79515866 82.35327052 83.36146131 127.9273203 41.05343051 109.9375693 76.56860646 140.2213526 129.2865931 77.01714644 103.9535038 137.7597118 208.0420238 118.8025696 Malonyl-CoA 428 43959.1199 37172.28522 47921.54302 57859.76832 48407.30295 49120.33757 58931.31999 39485.04718 44790.24316 48774.6368 57104.1755 45901.92949 49916.73233 64332.82647 44979.90347 47406.91031 48406.03137 51969.2073 49459.23806 46316.36792 62720.65354 Myristoyl-CoA 428 39.91507868 88.97700491 81.98371754 28987.52333 22137.48591 45402.45187 48678.08366 20346.98968 65359.26578 37319.58402 53747.63084 34406.45945 45147.19889 19324.67909 33256.15044 33142.01962 19788.28942 33750.1069 32314.90584 47861.23679 17226.34485 11170.9672 22367.7802 55952.79704 203.0370849 75.31303426 134.2970618 91.73953693 43.48264951 44.46455671 76.38879154 179.2120658 37.51394012 147.9309367 83.76207638 130.5622595 114.5315225 132.5988557 76.4889797 77.70686442 75.98153234 135.8252085 75.81716744 36.77609376 91.96241506 337.952314 76.07837572 195.0988181 86.48105001 123.8212034 78.44543648 77.86195154 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 4.1 61.0 / 44.0 1176 C00086 37188 Glycine PARENT POS Glycine 6.98 6.93 76.0 / 76.0 750 C00037 37085 Alanine PARENT POS Alanine 6.42 6.38 90.1 / 90.1 5950 C00041 37109 Choline 60 Choline 9.91 10.11 104.1 / 60.1 305 C00114 37073 Serine 60 Serine 7 6.99 106.1 / 60.0 5951 C00065 37123 Proline 70 Proline 5.22 5.19 116.1 / 70.1 145742 C00148 37110 Valine 72 Valine 5.06 5.03 118.1 / 72.0 6287 C00183 37484 Valine 55 Valine 5.06 5.03 118.1 / 55.0 6287 C00183 37484 Threonine 74 POS Threonine 6.25 6.18 120.1 / 74.1 6288 C00188 37113 Threonine 102 Threonine 6.25 6.18 120.1 / 102.1 6288 C00188 37113 Cysteine PARENT POS Cysteine 6.22 6.4 122.0 / 122.0 5862 C00097 37316 Cysteine 76 Cysteine 6.22 6.15 122.0 / 76.0 5862 C00097 37316 Niaciamide 80 Niaciamide 2.54 2.7 123.1 / 80.0 936 C00153 37778 Niaciamide 106 Niaciamide 2.54 2.63 123.1 / 106.0 936 C00153 37778 Isoleucine 69 Isoleucine 4.36 4.41 132.1 / 69.1 6306 C00407 1871 Leucine 86 Leucine 4.1 4.17 132.1 / 86.1 6106 C00123 42493 Asparagine 87 Asparagine 6.68 6.72 133.1 / 87.1 6267 C00152 37114 Ornithine 70 Ornithine 11.6 11.6 133.1 / 70.1 6262 C00077 37139 pABA 120 pABA 3.88 3.93 138.1 / 120.0 978 C00568 37770 Glutamine 84 Glutamine 6.58 6.6 147.1 / 84.0 5961 C00064 37346 Glutamine 130 Glutamine 6.58 6.59 147.1 / 130.1 5961 C00064 37346 Lysine 84 Lysine 12.12 12.26 147.1 / 84.1 5962 C00047 37121 Methionine 104 Methionine 4.61 4.6 150.1 / 104.0 6137 C00073 37371 Methionine 61 Methionine 4.61 4.6 150.1 / 61.0 6137 C00073 37371 Histidine 110 POS Histidine 7.3 156.1 / 110.1 6274 C00135 37119 Histidine 83 Histidine 7.3 6.36 156.1 / 83.1 6274 C00135 37119 Pyridoxine 152 Pyridoxine 2.72 2.67 170.1 / 152.1 1054 C00314 37154 Pyridoxine 134 Pyridoxine 2.72 2.76 170.1 / 134.1 1054 C00314 37154 Citrulline 70 Citrulline 7.05 7.05 176.1 / 70.1 9750 C00327 37494 Citrulline 113 Citrulline 7.05 7.06 176.1 / 113.1 9750 C00327 37494 Tyrosine 136 Tyrosine 5.63 5.53 182.1 / 136.1 6057 C00082 37107 Tyrosine 123 Tyrosine 5.63 5.53 182.1 / 91.1 6057 C00082 37107 O-Acetyl-L-carnitine 85 O-Acetyl-L-carnitine 4.19 4.14 204.1 / 85.0 7045767 C02571 49952 O-Acetyl-L-carnitine 145 O-Acetyl-L-carnitine 4.19 4.15 204.1 / 145.0 7045767 C02571 49952 Tryptophan 146 Tryptophan 4.69 4.72 205.1 / 146.1 6305 C00078 37505 Tryptophan 118 Tryptophan 4.69 4.72 205.1 / 118.1 6305 C00078 37505 Pantothenic 202 Pantothenic 2.8 2.77 220.1 / 202.1 6613 C00864 49832 Biotin 227 Biotin 3.2 2.86 245.1 / 227.1 171548 C00120 37035 Thiamine 122 Thiamine 10.12 10.3 265.1 / 122.1 1130 C00378 37152 Penicillin G 289 POS Penicillin G 2.61 2.7 335.1 / 289.0 5904 C05551 43291 Fasnall 218 Fasnall 1.98 1.8 339.2 / 218.1 16230362 GSK2194069 344 GSK2194069 1.58 1.36 429.2 / 344.1 67376285 Folic 295 Folic 7.88 7.83 442.1 / 295.0 135398658 C00504 37083 Doxycycline 321 Doxycycline 2.57 2.66 445.2 / 321.0 54671203 C06973 21328 Puro Heavy 121 Puro Heavy 1.69 1.47 472.2 / 121.1 439530 C01610 51097 NAD+ 524 NAD+ 6.2 6.14 664.1 / 524.0 5892 C00006 71883 NAD+ 428 NAD+ 6.2 6.14 664.1 / 428.0 5892 C00006 71883 NADH 649 NADH 6.12 6.03 666.1 / 649.0 439153 C00004 42581 NADH 348 NADH 6.12 6.01 666.1 / 348.0 439153 C00004 42581 Methylcobalamin 147 Methylcobalamin (Vitamin B12) charge 2 8.9 8.97 672.8 / 147.1 123134034 C06410 49959 Methylcobalamin 636 Methylcobalamin (Vitamin B12) charge 2 8.9 672.8 / 635.8 123134034 C06410 49959 Cyanocobalamin 147 Cyanocobalamin (Vitamin B12) charge 2 4.2 4.35 678.3 / 147.1 5311498 "C02823 " 49959 Cyanocobalamin 457 Cyanocobalamin (Vitamin B12) charge 2 4.2 4.36 678.3 / 456.8 5311498 "C02823 " 49959 Adenosylcobalamin 147 Adenosylcobalamin (Vitamin B12) charge 2 7.5 7.44 790.3 / 147.1 70678541 C00194 121148 Adenosylcobalamin 341 Adenosylcobalamin (Vitamin B12) charge 2 7.5 790.3 / 341.1 70678541 C00194 121148 Acetyl-CoA 303 Acetyl-CoA 5.75 5.58 810.1 / 303.0 444493 C00024 50043 Acetyl-CoA 428 Acetyl-CoA 5.75 5.58 810.1 / 428.0 444493 C00024 50043 Malonyl-CoA 303 Malonyl-CoA 8.1 7.94 854.1 / 303.0 644066 C00083 50143 Malonyl-CoA 428 Malonyl-CoA 8.1 7.93 854.1 / 428.0 644066 C00083 50143 Myristoyl-CoA 428 Myristoyl-CoA 3.72 3.54 978.3 / 428.0 11966124 C02593 37846 METABOLITES_END #END