#METABOLOMICS WORKBENCH dmukha_20240717_101130 DATATRACK_ID:5013 STUDY_ID:ST003365 ANALYSIS_ID:AN005515 PROJECT_ID:PR001941 VERSION 1 CREATED_ON August 2, 2024, 10:56 am #PROJECT PR:PROJECT_TITLE The shutdown of NADH oxidation via Respiratory Complex I mimics fatty acid PR:PROJECT_TITLE biosynthesis inhibition PR:PROJECT_TYPE LC-MS Quantitative Analysis PR:PROJECT_SUMMARY Proliferating cancer cells actively utilize anabolic processes for biomass PR:PROJECT_SUMMARY production, including de novo biosynthesis of amino acids, nucleotides, and PR:PROJECT_SUMMARY fatty acids. The key enzyme of the fatty acid biosynthesis pathway, fatty acid PR:PROJECT_SUMMARY synthase (FASN), is widely recognized as a promising therapeutic target in PR:PROJECT_SUMMARY cancer and other health conditions. Here, we establish a metabolic signature of PR:PROJECT_SUMMARY FASN inhibition using a panel of pharmacological inhibitors (GSK2194069, PR:PROJECT_SUMMARY TVB-2640, TVB-3166, C75, cerulenin, and Fasnall). We find that the activity of PR:PROJECT_SUMMARY some commonly used FASN inhibitors is inconsistent with the metabolic signature PR:PROJECT_SUMMARY of FASN inhibition (accumulation of malonate, succinate, malonyl coenzyme A, PR:PROJECT_SUMMARY succinyl coenzyme A, and other metabolic perturbations). Moreover, we show that PR:PROJECT_SUMMARY one of these putative FASN inhibitors, Fasnall, is a respiratory Complex I PR:PROJECT_SUMMARY inhibitor that mimics FASN inhibition through NADH accumulation and consequent PR:PROJECT_SUMMARY depletion of the tricarboxylic acid cycle metabolites. We demonstrate that PR:PROJECT_SUMMARY Fasnall impairs tumor growth in several oxidative phosphorylation-dependent PR:PROJECT_SUMMARY cancer models, including combination therapy-resistant melanoma patient-derived PR:PROJECT_SUMMARY xenografts. Fasnall administration does not reproduce neurological side effects PR:PROJECT_SUMMARY in mice reported for other Complex I inhibitors. Our results have significant PR:PROJECT_SUMMARY implications for understanding the FASN role in human health and disease and PR:PROJECT_SUMMARY provide evidence of therapeutic potential for Complex I inhibitors with fast PR:PROJECT_SUMMARY systemic clearance. Our findings also highlight the continuing need for PR:PROJECT_SUMMARY validation of small molecule inhibitors to distinguish high-quality chemical PR:PROJECT_SUMMARY probes and to expand the understanding of their application. PR:INSTITUTE Wistar Institute PR:DEPARTMENT Molecular and Cellular Oncogenesis Program, Ellen and Ronald Caplan Cancer PR:DEPARTMENT Center PR:LABORATORY Schug's Lab PR:LAST_NAME Mukha PR:FIRST_NAME Dzmitry PR:ADDRESS 3601 Spruce St., Philadelphia, Pennsylvania 19104, USA PR:EMAIL dmukha@wistar.org PR:PHONE +12154956903 PR:FUNDING_SOURCE This work was supported by grants from the National Institutes of Health (NIH) PR:FUNDING_SOURCE National Cancer Institute (NCI) DP2 CA249950-01 (Z.T.S.), NIH NCI P01 CA114046 PR:FUNDING_SOURCE (Z.T.S.), Melanoma Research Foundation 717173 (Z.T.S.), and Susan G. Komen PR:FUNDING_SOURCE CCR19608782 (Z.T.S.). PR:PROJECT_COMMENTS Project PR001941 PR:PUBLICATIONS Submission Pending PR:CONTRIBUTORS Dzmitry Mukha, Jena Dessain, Seamus O’Connor, Katherine Pniewski, Fabrizio PR:CONTRIBUTORS Bertolazzi, Jeet Patel, Mary Mullins, Zachary T. Schug #STUDY ST:STUDY_TITLE Intracellular and medium metabolomics for BT-474 breast cancer cells treated ST:STUDY_TITLE with a range of Fasnall and GSK2194069 concentrations for 24 h ST:STUDY_SUMMARY Intracellular and medium metabolomics for BT-474 breast cancer cells treated ST:STUDY_SUMMARY with a range of Fasnall concentrations for 24 h ST:INSTITUTE Wistar Institute ST:DEPARTMENT Molecular and Cellular Oncogenesis Program, Ellen and Ronald Caplan Cancer ST:DEPARTMENT Center ST:LABORATORY Schug's Lab ST:LAST_NAME Mukha ST:FIRST_NAME Dzmitry ST:ADDRESS 3601 Spruce St, Philadelphia, PA 19104, USA ST:EMAIL dmukha@wistar.org ST:NUM_GROUPS 15 ST:TOTAL_SUBJECTS 45 ST:PUBLICATIONS Submission Pending ST:STUDY_TYPE Intracellular metabolomics, medium metabolomics ST:PHONE +12154956903 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE 60 SU:GENDER Female SU:CELL_STRAIN_DETAILS BT-474, breast cancer cell line #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - 01 Blank Sample source:NA | Drug Treatment:NA RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-Blank.mzML SUBJECT_SAMPLE_FACTORS - 02 Blank Sample source:NA | Drug Treatment:NA RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-Blank (2).mzML SUBJECT_SAMPLE_FACTORS - 03 DMEM/F12 no adds Sample source:NA | Drug Treatment:NA RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-DMEM_F12 no adds.mzML SUBJECT_SAMPLE_FACTORS - 04 BT474 cells GSK 200 Sample source:BT-474 Breast cancer cells | Drug Treatment:200 nM GSK2194069 RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells GSK 200.mzML SUBJECT_SAMPLE_FACTORS - 05 BT474 cells GSK 500 Sample source:BT-474 Breast cancer cells | Drug Treatment:500 nM GSK2194069 RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells GSK 500.mzML SUBJECT_SAMPLE_FACTORS - 06 BT474 cells GSK 1000 Sample source:BT-474 Breast cancer cells | Drug Treatment:1000 nM GSK2194069 RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells GSK 1000.mzML SUBJECT_SAMPLE_FACTORS - 07 BT474 cells control Sample source:BT-474 Breast cancer cells | Drug Treatment:Control RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells control .mzML SUBJECT_SAMPLE_FACTORS - 08 BT474 cells Fasnall 1 Sample source:BT-474 Breast cancer cells | Drug Treatment:1 uM Fasnall RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells Fasnall 1.mzML SUBJECT_SAMPLE_FACTORS - 09 BT474 cells Fasnall 5 Sample source:BT-474 Breast cancer cells | Drug Treatment:5 uM Fasnall RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells Fasnall 5.mzML SUBJECT_SAMPLE_FACTORS - 10 BT474 cells Fasnall 40 Sample source:BT-474 Breast cancer cells | Drug Treatment:40 uM Fasnall RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells Fasnall 40.mzML SUBJECT_SAMPLE_FACTORS - 11 BT474 cells GSK 200 Sample source:BT-474 Breast cancer cells | Drug Treatment:200 nM GSK2194069 RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells GSK 200 (2).mzML SUBJECT_SAMPLE_FACTORS - 12 BT474 cells GSK 500 Sample source:BT-474 Breast cancer cells | Drug Treatment:500 nM GSK2194069 RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells GSK 500 (2).mzML SUBJECT_SAMPLE_FACTORS - 13 BT474 cells GSK 1000 Sample source:BT-474 Breast cancer cells | Drug Treatment:1000 nM GSK2194069 RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells GSK 1000 (2).mzML SUBJECT_SAMPLE_FACTORS - 14 BT474 cells control Sample source:BT-474 Breast cancer cells | Drug Treatment:Control RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells control (2).mzML SUBJECT_SAMPLE_FACTORS - 15 BT474 cells Fasnall 1 Sample source:BT-474 Breast cancer cells | Drug Treatment:1 uM Fasnall RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells Fasnall 1 (2).mzML SUBJECT_SAMPLE_FACTORS - 16 BT474 cells Fasnall 5 Sample source:BT-474 Breast cancer cells | Drug Treatment:5 uM Fasnall RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells Fasnall 5 (2).mzML SUBJECT_SAMPLE_FACTORS - 17 BT474 cells Fasnall 40 Sample source:BT-474 Breast cancer cells | Drug Treatment:40 uM Fasnall RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells Fasnall 40 (2).mzML SUBJECT_SAMPLE_FACTORS - 18 BT474 cells GSK 200 Sample source:BT-474 Breast cancer cells | Drug Treatment:200 nM GSK2194069 RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells GSK 200 (3).mzML SUBJECT_SAMPLE_FACTORS - 19 BT474 cells GSK 500 Sample source:BT-474 Breast cancer cells | Drug Treatment:500 nM GSK2194069 RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells GSK 500 (3).mzML SUBJECT_SAMPLE_FACTORS - 20 BT474 cells GSK 1000 Sample source:BT-474 Breast cancer cells | Drug Treatment:1000 nM GSK2194069 RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells GSK 1000 (3).mzML SUBJECT_SAMPLE_FACTORS - 21 BT474 cells control Sample source:BT-474 Breast cancer cells | Drug Treatment:Control RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells control (3).mzML SUBJECT_SAMPLE_FACTORS - 22 BT474 cells Fasnall 1 Sample source:BT-474 Breast cancer cells | Drug Treatment:1 uM Fasnall RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells Fasnall 1 (3).mzML SUBJECT_SAMPLE_FACTORS - 23 BT474 cells Fasnall 5 Sample source:BT-474 Breast cancer cells | Drug Treatment:5 uM Fasnall RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells Fasnall 5 (3).mzML SUBJECT_SAMPLE_FACTORS - 24 BT474 cells Fasnall 40 Sample source:BT-474 Breast cancer cells | Drug Treatment:40 uM Fasnall RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 cells Fasnall 40 (3).mzML SUBJECT_SAMPLE_FACTORS - 25 Blank Sample source:NA | Drug Treatment:NA RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-Blank (3).mzML SUBJECT_SAMPLE_FACTORS - 26 DMEM/F12 no adds Sample source:NA | Drug Treatment:NA RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-DMEM_F12 no adds (2).mzML SUBJECT_SAMPLE_FACTORS - 27 Blank Sample source:NA | Drug Treatment:NA RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-Blank (4).mzML SUBJECT_SAMPLE_FACTORS - 28 BT474 med GSK 200 Sample source:BT-474 Breast cancer cells | Drug Treatment:200 nM GSK2194069 RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med GSK 200.mzML SUBJECT_SAMPLE_FACTORS - 29 BT474 med GSK 500 Sample source:BT-474 Breast cancer cells | Drug Treatment:500 nM GSK2194069 RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med GSK 500.mzML SUBJECT_SAMPLE_FACTORS - 30 BT474 med GSK 1000 Sample source:BT-474 Breast cancer cells | Drug Treatment:1000 nM GSK2194069 RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med GSK 1000.mzML SUBJECT_SAMPLE_FACTORS - 31 BT474 med control Sample source:BT-474 Breast cancer cells | Drug Treatment:Control RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med control .mzML SUBJECT_SAMPLE_FACTORS - 32 BT474 med no cells Sample source:NA | Drug Treatment:Control RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med no cells .mzML SUBJECT_SAMPLE_FACTORS - 33 BT474 med Fasnall 1 Sample source:BT-474 Breast cancer cells | Drug Treatment:1 uM Fasnall RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med Fasnall 1.mzML SUBJECT_SAMPLE_FACTORS - 34 BT474 med Fasnall 5 Sample source:BT-474 Breast cancer cells | Drug Treatment:5 uM Fasnall RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med Fasnall 5.mzML SUBJECT_SAMPLE_FACTORS - 35 BT474 med Fasnall 40 Sample source:BT-474 Breast cancer cells | Drug Treatment:40 uM Fasnall RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med Fasnall 40.mzML SUBJECT_SAMPLE_FACTORS - 36 BT474 med GSK 200 Sample source:BT-474 Breast cancer cells | Drug Treatment:200 nM GSK2194069 RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med GSK 200 (2).mzML SUBJECT_SAMPLE_FACTORS - 37 BT474 med GSK 500 Sample source:BT-474 Breast cancer cells | Drug Treatment:500 nM GSK2194069 RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med GSK 500 (2).mzML SUBJECT_SAMPLE_FACTORS - 38 BT474 med GSK 1000 Sample source:BT-474 Breast cancer cells | Drug Treatment:1000 nM GSK2194069 RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med GSK 1000 (2).mzML SUBJECT_SAMPLE_FACTORS - 39 BT474 med control Sample source:BT-474 Breast cancer cells | Drug Treatment:Control RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med control (2).mzML SUBJECT_SAMPLE_FACTORS - 40 BT474 med no cells Sample source:NA | Drug Treatment:Control RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med no cells (2).mzML SUBJECT_SAMPLE_FACTORS - 41 BT474 med Fasnall 1 Sample source:BT-474 Breast cancer cells | Drug Treatment:1 uM Fasnall RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med Fasnall 1 (2).mzML SUBJECT_SAMPLE_FACTORS - 42 BT474 med Fasnall 5 Sample source:BT-474 Breast cancer cells | Drug Treatment:5 uM Fasnall RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med Fasnall 5 (2).mzML SUBJECT_SAMPLE_FACTORS - 43 BT474 med Fasnall 40 Sample source:BT-474 Breast cancer cells | Drug Treatment:40 uM Fasnall RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med Fasnall 40 (2).mzML SUBJECT_SAMPLE_FACTORS - 44 BT474 med GSK 200 Sample source:BT-474 Breast cancer cells | Drug Treatment:200 nM GSK2194069 RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med GSK 200 (3).mzML SUBJECT_SAMPLE_FACTORS - 45 BT474 med GSK 500 Sample source:BT-474 Breast cancer cells | Drug Treatment:500 nM GSK2194069 RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med GSK 500 (3).mzML SUBJECT_SAMPLE_FACTORS - 46 BT474 med GSK 1000 Sample source:BT-474 Breast cancer cells | Drug Treatment:1000 nM GSK2194069 RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med GSK 1000 (3).mzML SUBJECT_SAMPLE_FACTORS - 47 BT474 med control Sample source:BT-474 Breast cancer cells | Drug Treatment:Control RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med control (3).mzML SUBJECT_SAMPLE_FACTORS - 48 BT474 med no cells Sample source:NA | Drug Treatment:Control RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med no cells (3).mzML SUBJECT_SAMPLE_FACTORS - 49 BT474 med Fasnall 1 Sample source:BT-474 Breast cancer cells | Drug Treatment:1 uM Fasnall RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med Fasnall 1 (3).mzML SUBJECT_SAMPLE_FACTORS - 50 BT474 med Fasnall 5 Sample source:BT-474 Breast cancer cells | Drug Treatment:5 uM Fasnall RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med Fasnall 5 (3).mzML SUBJECT_SAMPLE_FACTORS - 51 BT474 med Fasnall 40 Sample source:BT-474 | Drug Treatment:40 uM Fasnall RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-BT474 med Fasnall 40 (3).mzML SUBJECT_SAMPLE_FACTORS - 52 Blank Sample source:NA | Drug Treatment:NA RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-Blank (5).mzML SUBJECT_SAMPLE_FACTORS - 53 DMEM/F12 no adds Sample source:NA | Drug Treatment:NA RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-DMEM_F12 no adds (3).mzML SUBJECT_SAMPLE_FACTORS - 54 Blank Sample source:NA | Drug Treatment:NA RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med.wiff; RAW_FILE_NAME=20221210 Dima BT474 Fasnall Cells Med-Blank (6).mzML #COLLECTION CO:COLLECTION_SUMMARY For medium metabolites, 100 µl of medium was mixed with 400 µl of 100% CO:COLLECTION_SUMMARY methanol (80% final). For intracellular metabolite samples, the medium was CO:COLLECTION_SUMMARY aspirated, and cells were washed with PBS volume matching the volume of the CO:COLLECTION_SUMMARY medium. Metabolites were extracted with ice-cold 80% methanol. The volume of the CO:COLLECTION_SUMMARY solvent was 500 µl per 6-cm Petri dish (scaled according to the ratio of CO:COLLECTION_SUMMARY surface areas for other cell containers). After adding the methanol solution, CO:COLLECTION_SUMMARY cells were scraped from the plates, and all the content was transferred to CO:COLLECTION_SUMMARY Eppendorf tubes. CO:COLLECTION_PROTOCOL_FILENAME DM_metabolomics_samples.txt CO:SAMPLE_TYPE Breast cancer cells CO:COLLECTION_METHOD 80% methanol extraction CO:STORAGE_CONDITIONS -80℃ CO:COLLECTION_VIALS 1.5 ml plastic centrifuge tubes CO:STORAGE_VIALS 1.5 ml plastic centrifuge tubes #TREATMENT TR:TREATMENT_SUMMARY Cells were grown in RPMI-1640 supplemented with 10% dialyzed FBS and treated TR:TREATMENT_SUMMARY with various drug concentrations. TR:TREATMENT_COMPOUND Fasnall, GSK2194069 TR:TREATMENT_DOSEDURATION 24 h TR:TREATMENT_VEHICLE DMSO TR:CELL_GROWTH_CONTAINER 6-cm Petri dishes TR:CELL_MEDIA RPMI-1640 TR:CELL_ENVIR_COND 37C, 5% CO2 TR:CELL_PCT_CONFLUENCE ~70% TR:CELL_MEDIA_LASTCHANGED 24 h before collection #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Intracellular metabolites were extracted with ice-cold 80% methanol, and medium SP:SAMPLEPREP_SUMMARY samples were extracted with 100% methanol. The samples were centrifuged at SP:SAMPLEPREP_SUMMARY 18,000 g 4C for 20 min. After transferring the supernatant to new tubes, SP:SAMPLEPREP_SUMMARY centrifugation was repeated with the same parameters. SP:SAMPLEPREP_PROTOCOL_FILENAME DM_metabolomics_samples.txt SP:PROCESSING_STORAGE_CONDITIONS 4℃ SP:EXTRACTION_METHOD 80% methanol SP:EXTRACT_ENRICHMENT None SP:EXTRACT_CLEANUP None SP:EXTRACT_STORAGE -80℃ SP:SAMPLE_RESUSPENSION None SP:SAMPLE_DERIVATIZATION None SP:SAMPLE_SPIKING None SP:SUBCELLULAR_LOCATION Intracellular metabolites and medium metabolites #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Shimadzu 20AD CH:COLUMN_NAME Merck SeQuant ZIC-pHILIC (150 x 2.1mm,5um) CH:SOLVENT_A 100% water; 0.01% ammonium hydroxide; 20 mM ammonium bicarbonate CH:SOLVENT_B 100% acetonitrile CH:FLOW_GRADIENT 0-12.5 min, 80-30% B; 12.5-15 min, 30% B; 15-15.2 min, 30-80% B; 15.2-22.5 min, CH:FLOW_GRADIENT 80% B CH:FLOW_RATE 0-20 min, 0.2 ml/min; 20-21 min 0.2-0.3 ml/min; 21-22 min, 0.3 ml/min; 22-22.1 CH:FLOW_RATE min, 0.2 ml/min; 22.1-22.5 min, 0.2 ml/min CH:COLUMN_TEMPERATURE 40 CH:METHODS_FILENAME DM_metabolomics_samples.txt CH:COLUMN_PRESSURE 900-3000 psi CH:INJECTION_TEMPERATURE 4 CH:SAMPLE_INJECTION 1-5 ul #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Schug's Lab AN:OPERATOR_NAME Dzmitry Mukha, Ph.D. AN:DETECTOR_TYPE High Energy Dynode (HED) and High-Capacity CEM (Continuous Electron Multiplier) AN:SOFTWARE_VERSION SCIEX Analyst 1.7.3 AN:ACQUISITION_DATE 2022/12/10 AN:ANALYSIS_PROTOCOL_FILE DM_metabolomics_samples.txt AN:DATA_FORMAT .WIFF #MS MS:INSTRUMENT_NAME ABI Sciex 5500 QTrap MS:INSTRUMENT_TYPE QTRAP MS:MS_TYPE ESI MS:ION_MODE 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 Blank 03 DMEM/F12 no adds 04 BT474 cells GSK 200 05 BT474 cells GSK 500 06 BT474 cells GSK 1000 07 BT474 cells control 08 BT474 cells Fasnall 1 09 BT474 cells Fasnall 5 10 BT474 cells Fasnall 40 11 BT474 cells GSK 200 12 BT474 cells GSK 500 13 BT474 cells GSK 1000 14 BT474 cells control 15 BT474 cells Fasnall 1 16 BT474 cells Fasnall 5 17 BT474 cells Fasnall 40 18 BT474 cells GSK 200 19 BT474 cells GSK 500 20 BT474 cells GSK 1000 21 BT474 cells control 22 BT474 cells Fasnall 1 23 BT474 cells Fasnall 5 24 BT474 cells Fasnall 40 25 Blank 26 DMEM/F12 no adds 27 Blank 28 BT474 med GSK 200 29 BT474 med GSK 500 30 BT474 med GSK 1000 31 BT474 med control 32 BT474 med no cells 33 BT474 med Fasnall 1 34 BT474 med Fasnall 5 35 BT474 med Fasnall 40 36 BT474 med GSK 200 37 BT474 med GSK 500 38 BT474 med GSK 1000 39 BT474 med control 40 BT474 med no cells 41 BT474 med Fasnall 1 42 BT474 med Fasnall 5 43 BT474 med Fasnall 40 44 BT474 med GSK 200 45 BT474 med GSK 500 46 BT474 med GSK 1000 47 BT474 med control 48 BT474 med no cells 49 BT474 med Fasnall 1 50 BT474 med Fasnall 5 51 BT474 med Fasnall 40 52 Blank 53 DMEM/F12 no adds 54 Blank Factors Sample source:NA | Drug Treatment:NA Sample source:NA | Drug Treatment:NA Sample source:NA | Drug Treatment:NA Sample source:BT-474 Breast cancer cells | Drug Treatment:200 nM GSK2194069 Sample source:BT-474 Breast cancer cells | Drug Treatment:500 nM GSK2194069 Sample source:BT-474 Breast cancer cells | Drug Treatment:1000 nM GSK2194069 Sample source:BT-474 Breast cancer cells | Drug Treatment:Control Sample source:BT-474 Breast cancer cells | Drug Treatment:1 uM Fasnall Sample source:BT-474 Breast cancer cells | Drug Treatment:5 uM Fasnall Sample source:BT-474 Breast cancer cells | Drug Treatment:40 uM Fasnall Sample source:BT-474 Breast cancer cells | Drug Treatment:200 nM GSK2194069 Sample source:BT-474 Breast cancer cells | Drug Treatment:500 nM GSK2194069 Sample source:BT-474 Breast cancer cells | Drug Treatment:1000 nM GSK2194069 Sample source:BT-474 Breast cancer cells | Drug Treatment:Control Sample source:BT-474 Breast cancer cells | Drug Treatment:1 uM Fasnall Sample source:BT-474 Breast cancer cells | Drug Treatment:5 uM Fasnall Sample source:BT-474 Breast cancer cells | Drug Treatment:40 uM Fasnall Sample source:BT-474 Breast cancer cells | Drug Treatment:200 nM GSK2194069 Sample source:BT-474 Breast cancer cells | Drug Treatment:500 nM GSK2194069 Sample source:BT-474 Breast cancer cells | Drug Treatment:1000 nM GSK2194069 Sample source:BT-474 Breast cancer cells | Drug Treatment:Control Sample source:BT-474 Breast cancer cells | Drug Treatment:1 uM Fasnall Sample source:BT-474 Breast cancer cells | Drug Treatment:5 uM Fasnall Sample source:BT-474 Breast cancer cells | Drug Treatment:40 uM Fasnall Sample source:NA | Drug Treatment:NA Sample source:NA | Drug Treatment:NA Sample source:NA | Drug Treatment:NA Sample source:BT-474 Breast cancer cells | Drug Treatment:200 nM GSK2194069 Sample source:BT-474 Breast cancer cells | Drug Treatment:500 nM GSK2194069 Sample source:BT-474 Breast cancer cells | Drug Treatment:1000 nM GSK2194069 Sample source:BT-474 Breast cancer cells | Drug Treatment:Control Sample source:NA | Drug Treatment:Control Sample source:BT-474 Breast cancer cells | Drug Treatment:1 uM Fasnall Sample source:BT-474 Breast cancer cells | Drug Treatment:5 uM Fasnall Sample source:BT-474 Breast cancer cells | Drug Treatment:40 uM Fasnall Sample source:BT-474 Breast cancer cells | Drug Treatment:200 nM GSK2194069 Sample source:BT-474 Breast cancer cells | Drug Treatment:500 nM GSK2194069 Sample source:BT-474 Breast cancer cells | Drug Treatment:1000 nM GSK2194069 Sample source:BT-474 Breast cancer cells | Drug Treatment:Control Sample source:NA | Drug Treatment:Control Sample source:BT-474 Breast cancer cells | Drug Treatment:1 uM Fasnall Sample source:BT-474 Breast cancer cells | Drug Treatment:5 uM Fasnall Sample source:BT-474 Breast cancer cells | Drug Treatment:40 uM Fasnall Sample source:BT-474 Breast cancer cells | Drug Treatment:200 nM GSK2194069 Sample source:BT-474 Breast cancer cells | Drug Treatment:500 nM GSK2194069 Sample source:BT-474 Breast cancer cells | Drug Treatment:1000 nM GSK2194069 Sample source:BT-474 Breast cancer cells | Drug Treatment:Control Sample source:NA | Drug Treatment:Control Sample source:BT-474 Breast cancer cells | Drug Treatment:1 uM Fasnall Sample source:BT-474 Breast cancer cells | Drug Treatment:5 uM Fasnall Sample source:BT-474 | Drug Treatment:40 uM Fasnall Sample source:NA | Drug Treatment:NA Sample source:NA | Drug Treatment:NA Sample source:NA | Drug Treatment:NA Glycine PARENT POS 46376.58298 18005.97118 2745857.876 9305708.984 9194761.594 8457269.86 7954160.561 11028286.84 9398706.995 10675259.71 9329763.946 8165749.39 8443388.492 8135046.372 11469727.16 10092335.07 10826179.35 9333420.795 9005992.123 9158929.321 9180461.907 11054806.32 10095158.94 10517176.51 10676.881 2742941.015 20260.46084 2000876.606 1666568.724 1595002.441 1760313.887 1403850.046 858030.3609 1824777.371 1953230.147 1478837.565 1609863.714 1480278.104 1576420.278 1232029.247 1731518.283 1836115.453 2012259.441 1647561.953 1565213.619 1490412.013 1555717.768 1465413.896 2004070.6 2203506.199 2088300.91 11340.32718 2327199.311 36761.6626 Alanine PARENT POS 238221.4598 148810.7955 9185520.031 28333046.1 30025923.11 31609234.83 29389112.53 46642373.97 27577717.04 51040140.06 26186420.53 26712291.43 31452148 25245566.1 49888250.45 32563490.93 44405264.78 27894251.97 30053658.92 29732706.51 29935884.63 46661979.5 31678551.97 52021949.23 205858.7627 7519193.42 246777.766 7167792.225 7316307.198 8164481.441 8115914.487 876973.2568 17456752.24 11336528.54 10052239.18 5678618.741 6303196.765 6353057.609 8477072.829 757702.291 16269945.32 11679310.8 9867294.795 7584905.64 7475338.763 8463594.777 7641797.952 705538.4142 16827642.94 10777754.2 11304925 198574.8202 7430696.858 171202.4988 Choline 60 8694.234165 14939.24444 33550326.1 13709447.75 16394042.86 17006334.06 10387146.37 8268300.477 16610215.25 31749956.13 12362631.59 13480028.25 12781111.44 9643462.9 8945227.137 16029126.42 29672843.66 11814460.92 13531886.08 13109815.22 11903153.9 8023083.401 15660572.46 29267796.7 17492.1127 37621699.89 17921.83052 5277726.066 6498846.344 5970523.155 4316611.748 6482565.859 8662283.778 12520055.56 16677511.69 4726889.668 6082148.996 6012029.746 3933132.902 12405102.81 8862785.53 12962323.68 16666625.84 4492346.12 6252829.78 5882010.678 3960644.118 12102499.94 7677616.199 12001107.45 16395948.51 10556.43611 31593991.76 11480.2895 Serine 60 13835.24472 9192.589122 17502391.21 19607888.13 19493216.11 18349498.96 17182103.55 16719298.8 12023671.72 28133527.36 19120958.83 17676329.2 19297882.9 15440110.63 16311690.93 12860636.43 25173476.25 18538185.83 19090184.44 20144233.73 16630696.55 16072387.67 12022509.3 28134954.16 9376.577045 14921479.88 9342.268241 12819929.96 10075732.42 9376123.57 10349551.96 15130180 10712217.5 11308011.37 12286243.69 10198707.23 9599124.606 9499202.854 9634173.62 12435547.66 10673024.26 12421883.25 12329025.04 8723790.259 9234244.255 9260423.477 10405372.27 13030426.21 9814631.408 13107458.79 14525299.3 5129.629914 12989090.42 5754.747354 Proline 70 2828.104695 1033.45098 6890458.036 9928483.547 9041545.229 9617658.415 9073494.469 12913376.14 13229699.37 19231180.08 10313582.91 10174219.96 9593899.319 7509013.418 13964613.78 12618820.73 19131204.87 9668657.27 10174540.85 10368587.97 8760517.256 13680242.81 11929199.03 18775451.31 1684.82546 7252728.672 1362.407794 6213102.443 6273121.828 6378779.661 7034485.569 7122353.434 6817318.215 7616779.86 7156865.138 6108883.265 6317258.261 6726880.939 7290220.467 8361511.602 7957690.327 8002925.84 7879367.734 6324867.027 6718222.633 6426335.445 6728800.657 8026816.057 7600640.167 7987721.205 8597656.606 1910.07851 6527979.516 1394.163311 Valine 72 7615.486976 5844.788558 43018713.17 13769137.03 11293984.2 12947462.76 11304820.98 12719031.04 14246463.42 30406643.39 11849382.92 12475325.16 15204426.12 11711069.47 12928001.78 15539710.74 32538965.29 13955708.14 13338699.3 13624295.87 12430222.24 10963401.87 15323468.48 31664418.45 11503.68156 44225109.74 3274.737707 16178873.25 15492514.13 15229766.09 17300136.36 18581000.69 16030324.01 20347244.23 19608664.74 13550344.61 13323450.47 14423588.07 16642362.14 19154519.57 18222984.06 19383366.9 20584224.02 15991803.15 15190629.66 14074774.69 15376058.91 19725435.32 17591573.69 18806049.22 19569209.09 6961.882439 47785682.96 5822.67063 Valine 55 15977118.93 3803391.471 4443281.351 4856797.875 3990737.15 4230612.942 5351776.091 10496240.98 4449213.924 4556844.892 4802096.583 4007072.663 4176749.023 6481164.418 10440684.02 5420855.157 4441465.761 5162525.74 4322850.199 3764187.773 4727563.99 12481991.86 16613441.41 4254529.454 5636959.944 4741049.98 6254272.879 6225740.202 5637377.451 6398051.538 6147848.944 5814489.541 5633465.735 5288208.73 4851320.166 7324949.435 5976770.897 6871453.641 6008882.1 5256713.199 5179053.112 5190413.516 4972940.858 6036517.225 5550251.882 6420732.934 7079342.532 16979653.25 Threonine 74 POS 23903.44756 12858.94309 28536040.88 6631110.383 6375610.545 6011259.067 6171985.716 6414785.302 6854163.998 14463418.24 6618989.432 6395521.862 6348829.094 5784137.369 6637543.528 6485812.457 13982851.67 5933070.194 5995478.598 6353255.151 6457115.912 5887655.475 6451951.04 13366549.15 5480.118892 24595329.89 13606.65737 6379939.072 5759663.543 6823208.579 8341733.387 7122500.452 5756424.245 6744616.36 8307890.258 6902763.978 6733144.847 5794147.93 6656207.23 7891710.519 6817518.256 6311063.878 7173207.753 7783930.895 6223147.181 6082170.704 7285892.529 8123321.676 7074131.878 6120742.044 7419014.703 28503.56876 22323982.57 21072.77485 Threonine 102 16538307.75 2136765.341 2757901.252 3063179.495 2494803.809 2720899.209 2293864.541 7149960.168 2639455.42 2621791.99 2226968.314 2278628.392 2846831.554 2303089.53 6560897.075 2574585.463 1559584.403 2499264.638 1982264.867 2618774.721 2786049.543 5729407.676 11593721.09 2572414.452 3443043.703 2308343.454 2744248.909 3499741.999 2503126.122 3347607.097 2979501.237 2659162.546 2153978.684 2927441.874 2436393.045 2915036.722 2467424.644 2472316.617 2902482.501 3312485.303 2509252.242 1139551.701 753370.5961 1879783.134 3060308.203 1511895.507 3018154.973 13676787.73 Cysteine PARENT POS 41952.98982 95799.73437 995541.1392 1338855.527 1747998.669 1372332.129 1118787.144 820346.524 487797.8087 684888.2025 743319.388 578669.9314 668765.5679 900362.0174 677371.1778 853863.1138 736903.47 1049521.647 601823.3282 1094703.245 854782.617 425651.5193 526463.9327 825523.0885 73061.41901 987763.3707 84662.86989 466842.1651 430513.1052 359715.4791 246561.6701 387039.9298 342782.686 309619.1091 416137.3756 249388.1546 349775.5511 239436.4938 320898.1784 310647.4196 286331.1176 298306.8278 263899.656 228332.0442 427009.4518 279009.5238 278833.9064 453531.6402 247584.276 222876.4372 229347.3009 52828.60044 804460.9028 45120.72654 Cysteine 76 20264.536 7686.4065 1826.8445 13948.257 24665.48 Niaciamide 80 13483.315 17986.7535 19093643.23 1819261.099 2358873.845 2933365.62 2511485.181 2396142.748 2986045.838 2605405.981 2409928.597 2412163.836 3152245.191 3085215.869 3062152.806 4078720.375 3350064.633 2715591.858 2387151.493 2975064.088 3100814.119 3009847.534 3276925.968 3462037.009 20103.821 18477397.48 15620.918 8639849.635 8008466.166 9259912.972 8528689.646 9049229.581 8392722.821 9333622.146 9690206.279 7939209.139 9026333.594 9879953.213 8646269.867 9516491.555 7876081.297 8612161.486 9219108.714 7905243.727 9542466.287 9626220.242 8655323.188 10848250.66 8801120.749 8395695.367 7684161.681 13629.5215 24155679.07 9116.4935 Niaciamide 106 349592.565 26822.055 30194.6985 33718.704 33177.394 29549.8895 35412.3535 32528.6035 31828.9895 30993.8715 38786.434 39699.5675 41336.0245 52001.1625 44816.356 34960.847 32821.3965 40092.9235 40107.668 38590.383 43606.6355 52413.4315 347842.334 120179.393 145078.4405 126553.5835 112440.173 181646.274 129131.224 119494.84 129397.132 126298.084 136990.007 135446.7325 118194.71 170310.6125 128707.9485 113720.2685 133899.904 114253.387 130096.476 138940.064 122472.205 160565.795 135864.844 127208.175 117871.9575 370116.201 Isoleucine 69 2041.925556 1857.943449 33329438.43 22497177.69 24266604.58 24412371.96 21288036.73 23314765.55 29232604.9 58328642.71 24430524.61 22594810.75 25030870.13 21225170.84 23017571.22 29044297.1 59835542.37 25524280.23 24056620.01 25323118.07 21070609.69 22560444.67 27709730.57 60537112.5 2235.457115 34181674.77 3307.78528 21066385.52 22752367.13 22007136.12 24974828.65 30165763.58 24723083.75 26511904.6 28489184.84 22770529.35 22033284.23 21225188.98 22256260.73 30395952.72 26222745.15 29978474.12 28669797.63 23335716.6 21937057.25 21410529.67 22259702.3 28121306.26 24690530.47 30699291.89 29228161.7 1386.628198 35655816.5 3481.468007 Leucine 86 2837.211345 2591.418485 47849237.2 28694588.88 27041345.21 24823820.51 27574314.77 25529775.54 30544262.64 63474550.43 26932750.46 24759410.91 28498642.18 25300322.85 27723232.6 31904031.98 64569155.81 26971849.52 32080709.38 27767017.57 25405049.7 25918611.44 31302063.09 79728134.29 2028.061978 47406529.75 3595.526614 32608152.29 32318458.27 32648966.98 33839334.02 38066724.76 36291825.81 38966642.72 42608870.26 34781262.74 29643377.99 27281058.11 30372408.32 40641483.48 31094986.4 38453182.79 34395624.27 26285758.09 31912185.09 34432129.6 32142242.63 39705040.32 32653592.32 40771540.9 40842382.5 3901.025679 43014634.01 4636.287599 Asparagine 87 2981.919463 1761.839747 1116154.132 12655014.07 12613775.38 13699608.12 9963833.637 8810048.343 5738558.312 13969287.97 11989198.65 13010613.56 12601297.11 8899020.467 8888409.742 6450520.629 14194974.91 11976842.78 11854267.4 12456881.28 9278736.602 8571247.731 5242406.191 14945723.27 3526.259651 1109255.374 2515.788824 6704719.184 6701920.503 6018477.495 6779151.026 5606420.777 7132707.325 7422989.719 6278952.768 6599850.825 7656524.264 5426871.36 7159666.782 8609862.055 5732197.41 7848798.842 7783438.836 7393759.514 5786547.251 6787269.188 6561873.606 7813047.168 7574564.472 7103265.591 8008966.755 3510.254672 1029741.05 1978.982544 Ornithine 70 46916.92379 18420.05158 28303.56758 3787999.41 4130785.952 5406523.681 4002446.75 3575268.925 3263719.074 6135503.124 2850803.96 2946277.562 3693281.477 3205888.997 2867853.732 3817641.466 6257227.854 3565863.43 2769311.068 3275160.188 2945502.556 3137022.431 2903278.762 6153709.567 11092.24705 20052.69322 3780.107904 6730836.926 7143984.594 7029722.663 6811038.181 3060383.559 6071557.671 5448092.573 5190659.183 6830916.987 7395983.289 7015303.59 7413835.796 3295456.14 6019098.617 6159452.517 5698433.363 6509137.03 6571609.775 6649903.319 6193273.311 3005207.14 5724731.211 5509336.745 5548355.052 48200.009 14537.26525 18601.3612 pABA 120 4135.175057 3330.620593 24415.92532 19928.93498 16827.00221 21747.29094 23214.14019 11926.03593 19384.17332 112479.6613 9526.43966 30420.86289 19131.1975 26775.28448 10130.61786 38242.89928 119402.8171 6677.767754 8883.417333 14828.38211 16977.85649 18350.48341 21224.95299 123826.1462 4537.379978 53880.43585 3040.2838 70711.62472 66349.52112 75866.17004 84798.54455 282893.0983 71151.63427 72509.08011 154690.8764 74466.09957 81388.89935 88914.89928 76325.30343 317701.4898 70231.05733 74899.03481 169983.732 86438.42163 75042.72506 72527.46699 90842.83929 358695.8684 80813.81182 74731.63516 192201.8795 3887.989276 57852.55929 3557.141868 Glutamine 84 4759.730839 2349.844402 64414250.21 39218788.7 42123068.59 41674422.73 31895813.27 32390927.31 33845251.22 57738237.29 38509395.83 39097808.35 37414246.83 33015099.22 29229392.46 35659356.59 56818152.68 35914973.35 35631176.79 37022328.14 30089790.12 29169431.47 32058505.13 56493384.76 7313.792458 64233457.77 7943.324054 30472171.38 32960474.92 31498213.2 31311300.64 37092398.29 31204894.88 32773967.53 32454122.37 35208286.29 33026577.82 30136289.88 30396461.32 39207402.51 33322184.76 29434203.55 29917393.23 31645188.4 28551210.03 30499532.07 29611310.25 32705660.17 30693794.83 33116772.09 34015058.98 4302.211875 67281993 6610.630007 Glutamine 130 2011.021 479.383 1442.627 645.5615 1112.149 481.339 1436.845 643.687 641.405 478.242 323.6365 1230.7315 646.947 656.401 1415.445 593.157 434.069 575.064 868.138 739.042 437.655 729.0175 556.645 565.447 1591.6855 736.0265 995.958 292.1775 694.749 586.963 578.8945 438.3885 292.096 423.963 Lysine 84 522507.1907 18946.71925 60641303.65 2906138.994 2444464.86 3492627.819 3399693.7 3087404.371 5756417.258 13245695.15 2658752.462 2163193.929 2811964.403 3070748.568 3039976.583 6324199.898 13281649.44 3174955.438 1803773.244 2815737.167 2904749.349 3163627.549 4818779.098 15608543.92 21099.6013 38624510.6 48323.4172 8805473.953 9142157.077 9394731.65 9498197.321 11753703.89 9922541.85 11268163.65 12621156.69 9569590.464 9405013.787 9330749.824 10530809.47 12425308.18 10662670.19 12439634.43 12559759.97 8537383.965 8719012.178 8284289.089 8716941.451 11511406.33 9840692.442 11015384.44 12652528.59 43056.64172 39779704.52 52726.39064 Methionine 104 7518.896813 8110.986612 46773838.53 29096060.48 29005274.08 29445945.24 26622716.9 25430211.77 30717931.01 60304334.66 28612018.1 29162117.92 26996216 25086219.21 25738940.44 33660374.96 59648386.07 30418584.22 28259967.27 33805832.13 25850525.84 23805753.97 29068547.75 60968294.42 7703.569931 46842748.51 10482.37948 27576296.54 27206649.56 27575329.71 29065724.18 31779765.18 25649915.41 28269240.09 33658494.11 25107420.84 24259084.03 25183312.36 28468938.98 17966777.09 29457367.57 27364443.23 28631450.21 25800836 24370934.24 25852389.16 28944495.86 29796382.88 27961763.91 15853060.33 31115319.49 8260.350639 38243106.74 11229.55675 Methionine 61 23669229.52 13513170.32 14443260.02 16048894.21 12562660.13 12761318.91 13885569.24 29757799.43 15004967.47 14524801.94 17391508.83 13789585.15 13619282.39 15556192.42 31411760.06 16228294.19 13808492.52 16332600.94 14305111.98 13027878.68 13839123.77 31581124.54 20341216.88 12124836.37 13399536.99 12205265.68 6508113.601 14664222.51 13968032.61 13852177.44 14297481.91 12741540.37 14302778.06 11971258.11 13807050.58 16110492.1 12578697.29 14302765.18 15827477.91 10788086.63 12995607.19 13305796.4 11827502.78 14539570.76 12991554.26 13719180.48 15589526.43 20905578.85 Histidine 110 POS 40164.24605 49369.17728 20951134.6 17875958.11 28657776.79 24990427.61 27163504.74 38534292.21 96881650.64 28414464.73 23632176.59 17574044.34 15801552.12 16452514.9 80162779.29 18861845.91 18481240.68 14089410.24 14899096.06 14900563.04 61004631.96 61670528.68 59717441.54 59224902.25 52341321.15 59119838.69 57283545.14 59768612.63 55732154.25 53631120.52 48475611.33 50599044.88 65077878.48 52116780.82 53458646.24 59935108.75 49508010.53 46157334.58 42913707.77 49568602.54 53855803.6 45714232.64 51585016.52 47218096.56 90561848.43 23530.51711 Histidine 83 53248946.7 4899668.256 5012700.429 5149666.92 5013142.922 5656869.223 8312754.864 35735874.52 3946353.47 4278503.665 4352893.393 3751329.538 3747908.601 7917629.637 35388777.01 4325196.576 3750374.773 4017062.328 2584052.218 3255782.933 6784034.38 36237618.22 13689741.53 13303843.06 13464091.58 13105561.4 12973421.64 12629193.98 16837264.33 15350733.74 14875677.43 12564453.12 15044318.26 16183687.61 15708177.28 13919818.88 15907485.34 15600374.04 12851520.55 13957616.68 12689005.17 14508055.61 14404680.22 14255164.78 14923497.63 15320915.94 31291235.12 Phenylalanine 120 1223.163854 1297.164292 14807486.98 24424869.28 18552909.47 28645199.92 22224051.7 14533010.76 27072530.04 54829268.3 27838628.17 23394500.51 13996879.05 13948855.48 24351270.18 27851656.5 58311447.62 27239514.79 16543709.57 28190679.16 24537697.52 25145106.55 26253894.35 57019357.26 3119.765194 14455860.51 2263.490994 24776410.06 24395058.76 23323059.35 26238646.94 32531056.34 26998467.42 28771441.14 29298780.52 24477946.69 26077086.08 23337769.67 26032919.26 30779997.23 25224000.44 28537540.02 30775644.01 24460109 25367149.08 23900917.79 23533985.3 32316709.35 26616807.51 29532919.9 29454815.43 893.8188863 14009624.11 1407.673833 Pyridoxine 152 3879.55316 2204.423479 20170099.67 2315553.431 2349871.926 2656323.927 2762349.002 2815577.399 3433825.226 2738390.236 2843658.199 2461203.966 3045014.273 3126477.24 2789560.607 4186868.648 3022519.097 3064840.922 2156650.764 2903565.877 3016704.017 2866415.765 3607882.666 4107706.058 10451.88755 22446182.23 4800.206498 8219577.965 8546040.804 8613982.505 8787559.974 9399162.435 8178600.049 7917594.712 8585461.294 7884109.217 8763477.623 8063028.616 8634962.277 9382007.156 8629227.873 7997188.561 8394997.409 8052458.976 8845895.993 7749832.865 8487955.566 9594839.613 8240259.859 8264062.012 7961577.403 6109.341046 20800191.39 3458.193523 Pyridoxine 134 16009308.83 2002606.254 1611517.831 2128040.216 2411161.038 2054945.347 2705306.834 1963995.106 2199426.837 1794535.164 2212962.703 2330088.223 1996581.979 3043422.909 2650360.555 2337464.907 1636572.105 2267551.869 2554353.945 2156586.222 2754066.373 2891974.043 17822780.31 6188460.08 6682091.188 6356773.889 6422747.982 7749585.447 6033982.264 7152271.412 6133468.933 6331813.287 6621188.013 5566117.361 5691874.81 7685754.058 6639384.951 6258220.851 6558774.809 6370332.425 6158863.474 6273831.36 6072423.19 7005890.994 6135558.32 6358687.437 6396139.003 16182089.96 Citrulline 70 9809.586019 1450.697001 45631.88483 135185.9492 125294.6602 121441.3216 131894.9773 94996.98332 188901.5006 734504.3253 133052.1978 132238.1546 139997.1685 105769.0974 115906.0111 244788.2805 757582.3964 151622.2386 136543.3534 137111.2477 93392.66095 120137.1804 213092.0577 744745.5119 3568.478314 33673.43963 3662.058346 167512.6598 168812.7094 148342.2493 162865.8107 142026.8729 127674.334 168581.8197 171120.8523 164883.7378 131962.7991 135593.7534 143146.4247 154971.1892 128414.8376 125392.1378 116658.614 152253.4841 159730.5629 118703.6116 92645.84468 132261.8574 168237.8803 156381.3628 173260.8256 6172.575788 23722.33934 5380.916086 Citrulline 113 2181.149635 2638.862316 3628.869228 2574.743819 1635.605179 6617.985463 17910.54044 1049.789107 3220.936779 2178.837896 898.9337196 3201.957128 6809.444042 10065.33726 1001.267811 1903.359809 2163.172045 1873.335687 2089.160259 4496.209393 19172.08238 3855.867957 86.59795904 2207.857298 1029.122957 448.2544688 1382.570954 2586.584522 820.2624973 59.69878576 653.0934085 1560.667416 95.57337793 626.6817867 1012.758197 1308.061842 1201.325444 433.7710816 2541.430288 3160.167081 72.77000768 2120.501072 Tyrosine 136 10454.23866 4753.67185 52488503.19 28370767.77 22721148.45 27058062.63 19515280.48 19488239.29 21224201.68 52880029.17 25188711.64 25951081.79 24075288.95 18088837.83 19214769.73 22691549.6 56396841.22 26172919.26 20976995.02 22778699.26 18075149.68 21044407.39 20078196.27 59180002.91 4397.034443 52851334.71 4166.818735 25250240.16 22629134.44 24200487.89 24400492.65 25688375.28 22357411.02 21384130.54 27029782.53 24588507.26 23080353.71 21252743.27 21439965.86 28522377.81 23184008.56 24719863.46 26959306.79 21326832.23 24080743.46 23854062.22 25553260.77 28068391.97 22025754.01 28542936.02 29115309.27 5353.882229 50908379.04 4004.691524 Tyrosine 123 47112250.98 20646269.87 17174388.17 19479842.07 14695544.75 14462854.33 14028124.19 32185761.15 21300843.81 19155372.9 18573171.48 14917045.19 16255919.39 16279538.34 42799575.3 18525572.97 15505403.09 16521036.03 12268411.95 13349579.22 15443704.01 41059738.88 37962822.44 15530917.83 17152881.7 19357595.22 19093704.91 18427098.61 16757338.2 21239616.52 23464125.01 18366321.38 16775068.82 16697560.41 16604000.4 19642559.41 21701268.99 21569448.83 21402386.29 16918220.22 18553566 17766455.19 16361804.74 19490232.34 17163107.15 20810891.69 17934487.02 42055368.96 O-Acetyl-L-carnitine 85 1621.152143 1579.846919 689.6380166 15091890.78 17790345.86 15475584.33 10069322 14824060.29 8537826.654 5058202.506 13414124.39 15172243.98 15328614.05 10481859.69 12041566.44 5148803.101 4288875.612 15226153.09 13463623.33 15568696.27 8210088.409 12493484.78 7651629.968 4913168.66 1255.621649 1113.578797 1448.498669 119996.938 208767.0735 278612.1475 250905.5092 41398.24483 310906.1543 211546.2707 108576.6139 234275.1635 237295.6063 272781.8975 227613.2281 44885.09205 279174.992 220765.4438 124702.1363 243449.5791 233345.5158 256896.8962 217343.9645 42443.54222 296666.1687 253864.37 116218.2423 1294.16513 1078.980466 1705.250911 Tryptophan 146 1640.644637 1806.822937 32273917.71 13551492.61 12645976.42 13400588.15 11069462.74 11365502.75 13022594.05 26462400.02 10800964.95 11927951.83 12828920.46 11328125.98 10742917.13 14368804.3 30791987.67 10982337.25 12169654.26 13000229.62 11605383.87 8816521.697 12871950.12 31951795.5 2398.992534 23789327.62 3517.471379 8285427.172 11019731.49 9411346.638 11253463.16 11882704.35 9474008.166 11776047.99 12511554.04 9803406.085 10831219.09 9678920.861 9183533.613 12894196.07 11274496.27 11067381.2 12818845.25 4403217.354 10039871.41 9834576.951 8987775.602 11782357.51 9521388.333 12205455.49 13698874.25 1141.416426 23360516.93 1136.404439 Tryptophan 118 9948397.574 4418171.229 3618960.84 4087961.599 3455662.634 3387251.439 3765610.809 10055644.14 4076685.825 3727178.723 3940611.181 3537993.224 3674815.971 3461799.303 9721474.573 3520199.855 3432883.723 4015208.904 2929558.563 3316521.551 4041684.081 10477471.79 7474618.741 2967258.358 2614032.485 3067709.942 2753196.345 3601316.324 3397342.739 3698096.546 3147012.154 2901104.501 3029170.69 2840354.893 3073522.93 3380245.441 2997668.962 3172828.293 3903318.224 2673636.432 2619331.13 2531982.967 3385780.75 3401525.85 3197549.339 3609031.744 3170814.767 7313490.038 Pantothenic 202 6409.43917 10848.19217 5546756.596 5193595.46 5966365.608 4972545.313 5244837.205 4870132.525 3816353.386 3018858.36 5259514.292 5804836.708 5326919.332 4787323.589 5335011.07 3956675.941 2999993.967 5495585.851 6184869.137 5961529.4 5468590.936 5135633.2 4492858.934 3044600.915 11071.60863 5880867.694 8927.577222 860380.432 766545.2141 680110.7198 796822.6667 666950.5318 804781.9952 724051.9786 848950.0707 768781.0899 714452.7981 760884.1355 769006.3167 713841.5675 800091.7348 749130.4973 870811.3026 741879.3036 719881.2276 683992.4319 774964.9402 677730.7441 738463.0215 870138.7079 827344.9138 9878.91364 6051205.772 11493.55015 Biotin 227 39373.63498 37954.28727 49184.45324 6431163.999 8355931.288 8030812.909 6484483.392 5901480.403 7535342.687 6409280.721 6644771.751 7361026.508 7272236.946 6126684.34 5692459.438 6684840.778 7018449.403 7865240.065 8198940.17 7309354.75 6970008.395 6080438.173 7656812.423 7254212.252 35849.88092 36002.05395 38475.66303 2580798.954 2513906.804 2026627.494 2562319.077 2802755.557 2520888.55 1404206.584 2659817.048 2511571.768 3037506.502 2473530.761 2630553.267 2906896.869 2697245.282 2562106.786 2633689.113 2719796.614 2402957.217 2062340.735 2615895.237 2735761.369 2743772.825 2775443.848 2671658.24 39619.77592 46320.58965 31255.72155 Thiamine 122 214.2200073 316.9600311 19795351.77 6790722.49 6535666.404 6773968.746 5856394.492 6759439.755 7755740.231 6039225.504 6795672.203 6029347.803 6939584.986 5750109.849 6657334.824 7700827.394 6674160.007 6772624.06 6167453.708 6581180.513 5872618.458 6281203.625 7150539.793 7326774.529 993.3786618 20551151.4 975.9599652 7860651.342 7740244.627 7566259.298 7158349.983 6810235.6 7620389.329 7616234.354 7483871.218 7479536.182 7193807.904 6776252.665 7710026.103 7407154.337 7484382.152 8141062.792 7456183.652 6864341.863 7491469.094 6785674.442 7490081.292 3534560.802 7166327.073 7389815.311 7369024.019 1132.982663 17762812.61 4054.152332 Penicillin G 289 POS 3203.94858 1661.169813 816.0412078 12852160.34 12694856.8 15119603.52 17580535.27 17247477.33 21815160 17810584.11 16762551.28 13337465.02 20272983.67 21547270.72 21020947.32 28915574.52 23680411.67 18996762.46 12122418.45 19552368.09 19442632.54 20131109.41 25519642.45 28805217.28 1240.057125 648.9045493 1256.945273 75776323.54 67671717.53 75890067.13 70191698.2 74199838.74 79637032.08 81027679.42 72811099.73 78078857.87 74115296.62 68976706.17 68218126.77 73148891.29 82248159.72 76931465.29 76239156.94 73600832.79 78857002.57 71020140.67 72428859.88 75894515.58 75119340.12 74227808.82 73887571.15 3964.826305 452.544984 2615.802034 Fasnall 218 475.9426678 241.4752678 220.7593887 205.3189212 221.7726097 541.4445603 238.7694422 664260.1308 19653187.94 346481931.7 7247.775106 3989.619541 1664.553947 1396.20743 966905.8161 19905737.01 335836428.1 7793.414119 2236.134956 924.8357149 553.4965094 1027124.537 15303223.91 364354719.6 5922.633388 5277.496158 369.1220644 1056.340921 612.3511137 652.0818894 1058.492017 564.4035427 98649.18186 2923225.36 55555749.3 1498.839257 714.5210573 545.7998478 1363.610649 440.2634117 118613.1709 3181721.237 35879326.18 1134.057094 704.7656269 683.3737168 346.6214578 289.3066508 141917.6493 3103868.443 59705930.08 1508.637552 414.390983 238.6894041 GSK2194069 344 318.6092694 136.137369 118.7138884 633725.4715 1459308.113 3025768.428 194.7691687 108.2555214 358.687726 177.1533564 770131.6921 1246671.026 3105814.581 124.2649495 143.135527 115.6072274 143.3291644 817155.836 1425109.54 3130872.111 100.8391895 190.3121466 127.7335532 336.0435369 243.8634212 251.9806465 101.9786147 252257.3751 272572.1547 998500.454 108.1662916 114.7798532 100.1644448 116.778809 111.9517961 262875.9537 274166.65 948170.9684 137.4154254 206.9657649 136.5609656 162.6700167 142.0555872 137837.0091 473745.2274 909370.286 90.26909224 84.22802349 157.801866 94.70980366 232.5618859 151.895026 149.8312946 136.5188377 Folic 295 1172.273271 2418.714593 989331.1368 140682.0948 129393.5692 209020.3996 197241.3278 184892.774 254383.3295 221167.5748 145338.1363 143427.316 113803.007 125209.4959 244454.828 450735.1957 252567.46 275315.3042 132984.8797 267902.313 216272.5386 228560.0732 284293.986 372020.4611 3315.640376 1396805.123 3349.771203 487087.5625 524119.7059 652985.9848 627154.225 468247.8269 483511.3756 572430.4892 497341.1919 580028.8566 481892.0018 497314.4805 353639.5608 582194.9668 470751.8637 527081.5718 535596.5422 376493.5331 492388.5781 537337.7858 545302.9293 489834.4191 606565.2664 367876.2807 578545.0559 5826.592915 1852147.715 3896.52457 Doxycycline 321 361.3725 447.609 231.177 211.4455 233.531 230.839 152.39 292.077 413.228 199.392 229.2755 315.4125 208.277 313.6155 206.614 295.6425 280.215 200.2655 206.4185 288.7565 145.285 294.173 216.6775 439.4455 211.5415 200.2165 219.6925 137.396 131.712 291.0045 215.5505 551.31 222.387 413.835 Puro Heavy 121 506.8885 227.9355 169.195 834.6575 279.676 271.983 255.442 645.1675 500.242 507.2615 472.2435 614.661 314.8755 324.8785 426.2925 262.14 210.7675 681.87 577.22 280.9755 647.6655 324.827 288.6085 354.0675 140.164 175.0015 289.92 244.2045 202.7085 192.2185 230.963 206.164 227.0355 331.873 157.59 233.622 314.6355 175.9575 192.1845 192.66 246.121 263.3195 209.473 262.0885 402.39 138.966 253.6585 210.12 174.93 192.78 244.8 297.8805 139.6885 245.734 NAD+ 524 420.8298112 514.15176 1827.030586 18229086.08 13373137.05 15101326.93 15624284.9 14396964.36 14382037.63 7105400.357 18568497.18 12985683.4 15192717.49 12154457.14 15386034.98 8180224.662 6073083.45 16682277.39 15008755.69 15956345.33 14683513.44 16115496.23 10777207.26 6976064.289 2932.148832 2135.061647 825.5632607 2114.897661 1755.273231 1958.881872 5218.645578 2667.096343 2214.521802 927.2436336 1204.207315 1899.347003 1752.719474 2073.338126 760.5129083 750.9346065 3096.324587 2363.223032 596.9304229 451.8172758 617.2988201 624.1603754 678.9486244 868.044238 1835.977963 680.7760555 1369.268495 963.9883553 1232.939269 272.8028278 NAD+ 428 22309729.5 18860403.13 19346657.75 17398769.7 17928671.84 16045298.33 5671146.604 14555372.29 18717961.2 16295935.64 13153203.14 17999643.73 13072473.81 7381477.28 18215721.05 19431827.84 20434816.46 16688426.39 14965163.28 13773085.97 8636546.159 NADH 649 2477.43215 380.1840151 939.6444792 511694.5566 671782.3175 591490.7877 421125.6732 861613.6561 978513.4188 431873.5974 549262.4329 568969.7349 583055.1001 507077.0055 897700.0753 1305159.131 505758.1325 522922.458 644204.4247 646104.8474 601009.4953 940589.8386 1033625.407 458131.1995 270.7184707 1957.372766 264.9866137 570.757958 606.3569891 758.8574465 1059.003485 304.5308229 528.8443987 302.5476678 439.6642223 320.9640797 150.2044106 296.7633724 299.4037605 149.9328346 301.8882081 446.4818712 1056.124638 580.7985055 999.0318753 723.5210272 432.8794882 800.6519826 399.4935121 439.1366158 1360.065304 566.9601331 1196.785027 677.1359425 NADH 348 176006.4545 179775.7193 166860.8886 156921.0287 321372.2879 313668.9912 144379.5407 186919.5073 154926.9783 152741.3117 183162.2935 331582.5094 493778.6077 159783.2643 145083.9772 213277.2322 251080.6704 203163.5211 367304.9803 380335.9701 224253.3016 Acetyl-CoA 303 284.4200731 109.4252449 166.3723676 2114894.49 2149251.537 2434675.248 1393969.093 1317903.6 1223992.783 997478.5612 2175138.163 1893366.178 2096915.245 1324612.901 1520027.877 1254231.81 985312.3538 2017611.739 1961417.881 2098749.308 1610139.605 1531649.705 1306655.351 1096950.551 675.8234501 990.6693324 973.5601057 1101.775589 684.6919325 363.5484161 172.201118 552.6631631 290.3851452 221.6376719 180.7806324 204.8212404 323.7306748 252.1182796 281.6583165 122.0828692 175.2415402 161.5851951 334.8473529 220.3358755 326.0962559 104.3795991 58.87475872 106.2825316 262.3729701 204.4857477 166.8272033 147.6021193 102.9806999 108.4760536 Acetyl-CoA 428 231549.1673 229514.2505 259299.2989 200174.2121 151704.2791 139945.2058 87526.35676 186888.3997 221684.6248 232901.0093 154675.9464 147381.9783 118415.6582 86339.05763 190994.125 206478.9432 239778.7028 126747.651 149070.0526 112728.7854 111060.9144 Malonyl-CoA 303 200.1542572 89.39285613 122.5821627 154158.0436 288769.6233 345639.0398 26441.84843 21951.14565 11834.05003 629.6501687 135518.2511 304230.8421 335070.9769 24646.87685 23570.17261 9600.535175 414.6041679 130524.7498 274280.7447 302076.8852 20878.78341 20846.68571 11487.99943 758.3336539 171.3848988 266.7948627 97.75764807 98.61654256 288.7824867 98.09729688 127.9436408 233.124872 175.5878068 109.9224627 85.93833817 86.45580587 153.5742948 219.4457347 115.120728 148.8696285 84.15783742 288.4250814 190.1832421 278.4819418 125.0457672 219.6710696 74.56317164 198.0403751 335.8203551 218.7236913 138.9073933 78.67735043 87.8528748 70.01773152 Malonyl-CoA 428 117355.8809 196275.8261 221334.3381 23930.98259 15559.66469 9661.010298 103.9353419 100133.5015 177186.1082 243437.3955 16835.38564 15427.75066 6429.22794 155.9689815 85171.18503 195922.1401 220321.2177 17539.47716 13912.24475 6627.778076 310.9533738 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name compound group name expected retention time retention time transition pubchem id kegg id regno Glycine PARENT POS Glycine 6.98 6.96 76.0 / 76.0 750 C00037 37085 Alanine PARENT POS Alanine 6.42 6.4 90.1 / 90.1 5950 C00041 37109 Choline 60 Choline 9.91 9.95 104.1 / 60.1 305 C00114 37073 Serine 60 Serine 7 7.03 106.1 / 60.0 5951 C00065 37123 Proline 70 Proline 5.22 5.24 116.1 / 70.1 145742 C00148 37110 Valine 72 Valine 5.06 5.08 118.1 / 72.0 6287 C00183 37484 Valine 55 Valine 5.06 5.07 118.1 / 55.0 6287 C00183 37484 Threonine 74 POS Threonine 6.25 6.22 120.1 / 74.1 6288 C00188 37113 Threonine 102 Threonine 6.25 6.22 120.1 / 102.1 6288 C00188 37113 Cysteine PARENT POS Cysteine 5.76 6.2 122.0 / 122.0 5862 C00097 37316 Cysteine 76 Cysteine 5.76 6.23 122.0 / 76.0 5862 C00097 37316 Niaciamide 80 Niaciamide 2.54 2.57 123.1 / 80.0 936 C00153 37778 Niaciamide 106 Niaciamide 2.54 2.57 123.1 / 106.0 936 C00153 37778 Isoleucine 69 Isoleucine 4.36 4.44 132.1 / 69.1 6306 C00407 1871 Leucine 86 Leucine 4.1 4.44 132.1 / 86.1 6106 C00123 42493 Asparagine 87 Asparagine 6.68 6.77 133.1 / 87.1 6267 C00152 37114 Ornithine 70 Ornithine 11.6 11.52 133.1 / 70.1 6262 C00077 37139 pABA 120 pABA 3.88 3.69 138.1 / 120.0 978 C00568 37770 Glutamine 84 Glutamine 6.58 6.63 147.1 / 84.0 5961 C00064 37346 Glutamine 130 Glutamine 6.58 6.6 147.1 / 130.1 5961 C00064 37346 Lysine 84 Lysine 12.12 12.15 147.1 / 84.1 5962 C00047 37121 Methionine 104 Methionine 4.61 4.64 150.1 / 104.0 6137 C00073 37371 Methionine 61 Methionine 4.61 4.64 150.1 / 61.0 6137 C00073 37371 Histidine 110 POS Histidine 7.5 7.17 156.1 / 110.1 6274 C00135 37119 Histidine 83 Histidine 7.3 7.16 156.1 / 83.1 6274 C00135 37119 Phenylalanine 120 Phenylalanine 3.9 3.87 166.1 / 120.1 6140 C00079 37108 Pyridoxine 152 Pyridoxine 2.72 2.71 170.1 / 152.1 1054 C00314 37154 Pyridoxine 134 Pyridoxine 2.72 2.7 170.1 / 134.1 1054 C00314 37154 Citrulline 70 Citrulline 7.05 7.09 176.1 / 70.1 9750 C00327 37494 Citrulline 113 Citrulline 7.05 7.1 176.1 / 113.1 9750 C00327 37494 Tyrosine 136 Tyrosine 5.63 5.57 182.1 / 136.1 6057 C00082 37107 Tyrosine 123 Tyrosine 5.63 5.57 182.1 / 91.1 6057 C00082 37107 O-Acetyl-L-carnitine 85 O-Acetyl-L-carnitine 4.19 4.17 204.1 / 85.0 7045767 C02571 49952 Tryptophan 146 Tryptophan 4.69 4.76 205.1 / 146.1 6305 C00078 37505 Tryptophan 118 Tryptophan 4.69 4.76 205.1 / 118.1 6305 C00078 37505 Pantothenic 202 Pantothenic 2.8 2.81 220.1 / 202.1 6613 C00864 49832 Biotin 227 Biotin 3.2 2.91 245.1 / 227.1 171548 C00120 37035 Thiamine 122 Thiamine 10.2 10.12 265.1 / 122.1 1130 C00378 37152 Penicillin G 289 POS Penicillin G 2.61 2.71 335.1 / 289.0 5904 C05551 43291 Fasnall 218 Fasnall 1.66 1.8 339.2 / 218.1 16230362 GSK2194069 344 GSK2194069 1.58 1.59 429.2 / 344.1 67376285 Folic 295 Folic 7.88 7.93 442.1 / 295.0 135398658 C00504 37083 Doxycycline 321 Doxycycline 2.57 2.59 445.2 / 321.0 54671203 C06973 21328 Puro Heavy 121 Puro Heavy 1.69 1.42 472.2 / 121.1 439530 C01610 51097 NAD+ 524 NAD+ 6.2 6.21 664.1 / 524.0 5892 C00006 71883 NAD+ 428 NAD+ 6.2 6.2 664.1 / 428.0 5892 C00006 71883 NADH 649 NADH 6.12 6.11 666.1 / 649.0 439153 C00004 42581 NADH 348 NADH 6.12 6.11 666.1 / 348.0 439153 C00004 42581 Acetyl-CoA 303 Acetyl-CoA 5.75 5.7 810.1 / 303.0 444493 C00024 50043 Acetyl-CoA 428 Acetyl-CoA 5.75 5.69 810.1 / 428.0 444493 C00024 50043 Malonyl-CoA 303 Malonyl-CoA 8.1 8.02 854.1 / 303.0 644066 C00083 50143 Malonyl-CoA 428 Malonyl-CoA 8.1 7.98 854.1 / 428.0 644066 C00083 50143 METABOLITES_END #END