#METABOLOMICS WORKBENCH dmukha_20240821_164857 DATATRACK_ID:5139 STUDY_ID:ST003430 ANALYSIS_ID:AN005634 PROJECT_ID:PR001941 VERSION 1 CREATED_ON 08-26-2024 #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:PUBLICATIONS Submission Pending PR:DOI http://dx.doi.org/10.21228/M8TM76 PR:CONTRIBUTORS Dzmitry Mukha, Jena Dessain, Seamus OâConnor, Katherine Pniewski, Fabrizio PR:CONTRIBUTORS Bertolazzi, Jeet Patel, Mary Mullins, Zachary T. Schug #STUDY ST:STUDY_TITLE Intracellular and medium metabolomics of BT-474 cells treated with GSK2194069 ST:STUDY_SUMMARY BT-474 human breast cancer cells were treated with various concentrations of ST:STUDY_SUMMARY GSK2194069 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:SUBMIT_DATE 2024-08-21 #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]Additional sample data SUBJECT_SAMPLE_FACTORS - 04 BT-474 GSK214069 10 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 10 nM cells.mzML SUBJECT_SAMPLE_FACTORS - 08 BT-474 GSK214069 1000 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 1000 nM cells.mzML SUBJECT_SAMPLE_FACTORS - 09 BT-474 GSK214069 5000 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 5000 nM cells.mzML SUBJECT_SAMPLE_FACTORS - 11 BT-474 GSK214069 10 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 10 nM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 15 BT-474 GSK214069 1000 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 1000 nM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 16 BT-474 GSK214069 5000 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 5000 nM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 18 BT-474 GSK214069 10 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 10 nM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 22 BT-474 GSK214069 1000 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 1000 nM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 23 BT-474 GSK214069 5000 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 5000 nM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 06 BT-474 GSK214069 200 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:200 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 200 nM cells.mzML SUBJECT_SAMPLE_FACTORS - 13 BT-474 GSK214069 200 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:200 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 200 nM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 20 BT-474 GSK214069 200 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:200 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 200 nM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 07 BT-474 GSK214069 500 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:500 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 500 nM cells.mzML SUBJECT_SAMPLE_FACTORS - 14 BT-474 GSK214069 500 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:500 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 500 nM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 21 BT-474 GSK214069 500 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:500 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 500 nM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 05 BT-474 GSK214069 50 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:50 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 50 nM cells.mzML SUBJECT_SAMPLE_FACTORS - 12 BT-474 GSK214069 50 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:50 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 50 nM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 19 BT-474 GSK214069 50 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:50 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 50 nM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 03 BT-474 GSK214069 0 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 0 nM cells.mzML SUBJECT_SAMPLE_FACTORS - 10 BT-474 GSK214069 0 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 0 nM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 17 BT-474 GSK214069 0 nM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 0 nM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 25 BT-474 GSK214069 10 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 10 nM med.mzML SUBJECT_SAMPLE_FACTORS - 30 BT-474 GSK214069 1000 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 1000 nM med.mzML SUBJECT_SAMPLE_FACTORS - 31 BT-474 GSK214069 5000 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 5000 nM med.mzML SUBJECT_SAMPLE_FACTORS - 33 BT-474 GSK214069 10 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 10 nM med (2).mzML SUBJECT_SAMPLE_FACTORS - 38 BT-474 GSK214069 1000 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 1000 nM med (2).mzML SUBJECT_SAMPLE_FACTORS - 39 BT-474 GSK214069 5000 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 5000 nM med (2).mzML SUBJECT_SAMPLE_FACTORS - 41 BT-474 GSK214069 10 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 10 nM med (3).mzML SUBJECT_SAMPLE_FACTORS - 46 BT-474 GSK214069 1000 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 1000 nM med (3).mzML SUBJECT_SAMPLE_FACTORS - 47 BT-474 GSK214069 5000 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 5000 nM med (3).mzML SUBJECT_SAMPLE_FACTORS - 27 BT-474 GSK214069 200 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:200 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 200 nM med.mzML SUBJECT_SAMPLE_FACTORS - 35 BT-474 GSK214069 200 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:200 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 200 nM med (2).mzML SUBJECT_SAMPLE_FACTORS - 43 BT-474 GSK214069 200 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:200 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 200 nM med (3).mzML SUBJECT_SAMPLE_FACTORS - 29 BT-474 GSK214069 500 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:500 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 500 nM med.mzML SUBJECT_SAMPLE_FACTORS - 37 BT-474 GSK214069 500 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:500 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 500 nM med (2).mzML SUBJECT_SAMPLE_FACTORS - 45 BT-474 GSK214069 500 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:500 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 500 nM med (3).mzML SUBJECT_SAMPLE_FACTORS - 26 BT-474 GSK214069 50 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:50 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 50 nM med.mzML SUBJECT_SAMPLE_FACTORS - 34 BT-474 GSK214069 50 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:50 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 50 nM med (2).mzML SUBJECT_SAMPLE_FACTORS - 42 BT-474 GSK214069 50 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:50 nM GSK214069 RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 50 nM med (3).mzML SUBJECT_SAMPLE_FACTORS - 24 BT-474 GSK214069 0 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 0 nM med.mzML SUBJECT_SAMPLE_FACTORS - 28 Bottle medium Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-Bottle medium.mzML SUBJECT_SAMPLE_FACTORS - 32 BT-474 GSK214069 0 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 0 nM med (2).mzML SUBJECT_SAMPLE_FACTORS - 36 Bottle medium Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-Bottle medium (2).mzML SUBJECT_SAMPLE_FACTORS - 40 BT-474 GSK214069 0 nM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-BT-474 GSK214069 0 nM med (3).mzML SUBJECT_SAMPLE_FACTORS - 44 Bottle medium Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-Bottle medium (3).mzML SUBJECT_SAMPLE_FACTORS - 01 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-Blank.mzML SUBJECT_SAMPLE_FACTORS - 48 DMEM/F12 no adds Sample source:NA | Sample Type:NA | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-DMEM_F12 no adds (2).mzML SUBJECT_SAMPLE_FACTORS - 49 Blank Sample source:NA | Sample Type:NA | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-Blank (2).mzML SUBJECT_SAMPLE_FACTORS - 02 DMEM/F12 no adds Sample source:NA | Sample Type:QC | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230304 Dima BT-474 GSK.wiff; RAW_FILE_NAME(Raw File Name 1)=20230304 Dima BT-474 GSK-DMEM_F12 no adds.mzML #COLLECTION CO:COLLECTION_SUMMARY For intracellular metabolite samples, the medium was aspirated, and cells were CO:COLLECTION_SUMMARY washed with PBS volume matching the volume of the medium. Metabolites were CO:COLLECTION_SUMMARY extracted with ice-cold 80% methanol. The volume of the solvent was 500 µl per CO:COLLECTION_SUMMARY 6-cm Petri dish (scaled according to the ratio of surface areas for other cell CO:COLLECTION_SUMMARY containers). After adding the methanol solution, cells were scraped from the CO:COLLECTION_SUMMARY plates, and all the content was transferred to 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 -80â 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 concentrations of GSK2194069 for 24 h. TR:TREATMENT_COMPOUND GSK2194069 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 4â SP:EXTRACTION_METHOD 80% methanol SP:EXTRACT_ENRICHMENT None SP:EXTRACT_CLEANUP None SP:EXTRACT_STORAGE -80â SP:SAMPLE_RESUSPENSION None SP:SAMPLE_DERIVATIZATION None SP:SAMPLE_SPIKING None SP:SUBCELLULAR_LOCATION Intracellular metabolites and medium metabolites #CHROMATOGRAPHY CH:INSTRUMENT_NAME Shimadzu 20AD CH:COLUMN_NAME Merck SeQuant ZIC-HILIC (150 x 2.1mm,5um) CH:COLUMN_PRESSURE 900-3000 psi CH:COLUMN_TEMPERATURE 40 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:INJECTION_TEMPERATURE 4 CH:SAMPLE_INJECTION 1-5 ul CH:SOLVENT_A 100% Water; 0.01% ammonium hydroxide; 20 mM ammonium bicarbonate CH:SOLVENT_B 100% Acetonitrile CH:CHROMATOGRAPHY_TYPE HILIC #ANALYSIS AN:LABORATORY_NAME Schug's Lab AN:ANALYSIS_TYPE MS AN:ACQUISITION_DATE 03/04/2023 AN:SOFTWARE_VERSION SCIEX Analyst 1.7.3 AN:OPERATOR_NAME Dzmitry Mukha, Ph.D. AN:DETECTOR_TYPE High Energy Dynode (HED) and High-Capacity CEM (Continuous Electron Multiplier) AN:DATA_FORMAT .WIFF #MS MS:INSTRUMENT_NAME ABI Sciex 5500 QTrap MS:INSTRUMENT_TYPE QTRAP MS:MS_TYPE ESI MS:MS_COMMENTS Data were analyzed with SCIEX Multiquant 3.0.3. MS:ION_MODE POSITIVE 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:DESOLVATION_GAS_FLOW 70 MS:DESOLVATION_TEMPERATURE 500 °C #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Counts per second (cps) MS_METABOLITE_DATA_START Samples 04 BT-474 GSK214069 10 nM cells 08 BT-474 GSK214069 1000 nM cells 09 BT-474 GSK214069 5000 nM cells 11 BT-474 GSK214069 10 nM cells 15 BT-474 GSK214069 1000 nM cells 16 BT-474 GSK214069 5000 nM cells 18 BT-474 GSK214069 10 nM cells 22 BT-474 GSK214069 1000 nM cells 23 BT-474 GSK214069 5000 nM cells 06 BT-474 GSK214069 200 nM cells 13 BT-474 GSK214069 200 nM cells 20 BT-474 GSK214069 200 nM cells 07 BT-474 GSK214069 500 nM cells 14 BT-474 GSK214069 500 nM cells 21 BT-474 GSK214069 500 nM cells 05 BT-474 GSK214069 50 nM cells 12 BT-474 GSK214069 50 nM cells 19 BT-474 GSK214069 50 nM cells 03 BT-474 GSK214069 0 nM cells 10 BT-474 GSK214069 0 nM cells 17 BT-474 GSK214069 0 nM cells 25 BT-474 GSK214069 10 nM med 30 BT-474 GSK214069 1000 nM med 31 BT-474 GSK214069 5000 nM med 33 BT-474 GSK214069 10 nM med 38 BT-474 GSK214069 1000 nM med 39 BT-474 GSK214069 5000 nM med 41 BT-474 GSK214069 10 nM med 46 BT-474 GSK214069 1000 nM med 47 BT-474 GSK214069 5000 nM med 27 BT-474 GSK214069 200 nM med 35 BT-474 GSK214069 200 nM med 43 BT-474 GSK214069 200 nM med 29 BT-474 GSK214069 500 nM med 37 BT-474 GSK214069 500 nM med 45 BT-474 GSK214069 500 nM med 26 BT-474 GSK214069 50 nM med 34 BT-474 GSK214069 50 nM med 42 BT-474 GSK214069 50 nM med 24 BT-474 GSK214069 0 nM med 28 Bottle medium 32 BT-474 GSK214069 0 nM med 36 Bottle medium 40 BT-474 GSK214069 0 nM med 44 Bottle medium 01 Blank 48 DMEM/F12 no adds 49 Blank 02 DMEM/F12 no adds Factors Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:10 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:200 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:200 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:200 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:500 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:500 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:500 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:50 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:50 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:50 nM GSK214069 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:Control Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:10 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:200 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:200 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:200 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:500 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:500 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:500 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:50 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:50 nM GSK214069 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:50 nM GSK214069 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: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:NA | Drug Treatment:NA Sample source:NA | Sample Type:NA | Drug Treatment:NA Sample source:NA | Sample Type:QC | Drug Treatment:NA Acetyl-CoA 303 5767390.7980 7777585.3350 8350990.4080 5935136.3120 7342479.6460 7226546.3220 6556742.0360 7502875.3230 7737228.9400 6558263.1280 5905163.8300 7248300.8600 8022485.1960 7631945.6120 7577560.5720 5183968.0590 5352579.3930 5000692.5770 4687124.7840 4391938.6910 4227267.1680 1159.5889 1036.1686 250.9721 692.0352 226.6370 377.9949 408.1241 228.9916 382.4944 682.7735 386.4224 78.7794 466.6506 344.2805 384.5976 626.4670 377.0793 233.8729 2401.2931 496.8628 1154.7893 517.2362 291.6592 433.5859 217.9583 85.3158 80.7209 64.9504 Acetyl-CoA 428 810484.5491 1005186.0190 1169262.0980 851198.6291 1016009.7360 1042441.3840 907923.9278 1051298.0760 1106059.5130 1018597.5820 804636.9591 1046791.6280 1133779.8590 1065802.2490 1065867.3200 794958.6536 762866.2944 704079.5009 666412.8312 640559.5247 577972.9956 159.6037 77.1247 75.3243 76.9738 142.8742 87.3264 149.4762 261.2746 587.9250 154.2370 64.7488 Acyl-L-carnitine (18:2) 85 Adenosylcobalamin 147 1137.1359 554.6084 627.2757 704.1249 1158.2244 566.5219 1028.4460 559.3626 394.1143 489.2135 1071.7722 778.8443 681.2051 643.6946 714.9400 822.8770 603.7307 1274.5285 741.5065 661.7674 937.8263 73.9685 364.8221 394.2819 114.1889 54.8825 140.5857 111.8805 350.1521 307.0067 143.7947 159.5192 327.3047 341.1445 311.3630 110.1268 145.7249 107.0987 323.8938 77.7879 157.3905 170.3967 136.4770 137.0139 129.8570 98.6570 119.0177 108.8709 291.6467 Adenosylcobalamin 341 287.4121 137.9703 82.3727 79.3318 74.5028 77.2956 152.9129 79.3005 80.6476 54.4286 Alanine PARENT POS 127065974.9000 114530233.8000 110677396.9000 120530653.7000 113859238.5000 112153858.2000 119376485.5000 116584683.8000 112093635.2000 114262699.2000 109885182.9000 112674655.4000 112113927.5000 114329749.9000 112864310.1000 119272611.8000 119518645.3000 118973659.8000 130473192.8000 123525379.9000 126157458.1000 30118762.8500 20006326.1600 21543115.6100 28902458.6700 23699718.7100 22555383.3900 27945439.2800 21867384.6300 19583603.2200 22756777.1100 23755381.2600 22230099.8600 22125812.8200 21559438.3500 23343292.0700 28585889.9500 26341982.2000 27411825.6400 30616601.2000 962296.5746 30490203.3300 861635.6033 32064518.7400 990309.0789 336319.1101 8478326.2060 273049.5690 9756432.2300 Asparagine 87 28236910.2500 28129653.0800 22888591.1700 25020643.9700 27626852.0600 21090588.3500 24740065.8200 27767005.0400 20899611.5700 25605554.9600 24559659.8100 25904680.7200 27498850.1700 28005395.1400 27834888.8400 25132629.9000 25100813.0800 24543569.7700 29051049.8500 25675846.6100 26270802.6200 12021992.0100 11349686.6600 11515814.6100 11793306.0700 10995217.8000 12109418.9300 11599847.0800 11423532.8500 11367749.1100 11638081.2200 11477489.6700 12053078.6000 10959099.1700 10695216.1600 10836915.4800 12044519.2000 11504912.0000 12059399.0300 11387118.6800 13337852.6900 11264680.9300 12808555.6200 11159842.5600 13246748.0900 6529.0578 1720387.7170 1268.8969 1772227.8490 Biotin 227 10384842.9800 12375960.3800 12299750.3800 10099031.5500 11821951.5300 12277852.1500 10010867.4200 12562915.6300 12485896.0300 10324711.4400 9721302.2220 10091787.7700 12027405.0400 11735633.2100 11439503.5900 9684344.6220 10096398.8800 9491138.3790 10683228.0400 10078795.2700 10890409.5200 5080373.3570 5124936.2470 5187083.5140 5302309.6000 5625484.6340 5425623.2360 5104905.0220 5342605.8770 4863792.2430 5299684.6270 5263504.7850 5132846.2880 5326537.1270 5178176.3050 5277192.4180 5390385.9400 5025337.9840 5426534.9070 5051715.6910 5881791.3050 5148751.1650 5599960.6230 5192785.8240 5769027.6560 45329.0275 171976.2610 38552.2015 124910.5919 Cerulenin 207 209598.1548 305697.4031 255123.7558 379627.9490 324265.5160 273014.1347 425108.9801 354534.2929 255866.5389 291779.3470 497217.1334 277730.3736 385860.0881 383870.2742 329756.1421 353853.7004 339516.5135 425741.7552 305168.0545 174249.9399 409474.5067 65364.7197 89707.1179 61819.6900 76999.4912 75161.9545 42967.8829 80197.8913 83278.5559 58992.4913 92162.2247 57119.0364 78649.1366 111354.6221 59654.5204 55063.5169 77961.6682 73986.5362 91600.7967 69835.9261 80693.7333 82976.3111 97549.6249 94919.0134 89082.4541 31527.1956 1000588.1150 22975.5011 1016409.1150 Cerulenin 89 2285105.5790 3276335.4720 2767659.3680 3683709.0140 3392305.0840 2667833.6150 4511517.5980 3579995.6950 2528379.9570 2792368.4740 5077571.2990 2400006.3540 3551385.6920 3719887.7750 2849733.9210 3324200.4810 3300650.5420 4349697.9050 2752898.3860 1546080.9360 4226954.8670 574897.7568 573297.2460 428417.5085 556981.5954 514601.7026 453574.1152 592604.0654 646600.1318 484152.2495 701900.1428 492606.3312 636744.3456 858233.5884 515834.3576 527351.8768 571764.8910 514230.3983 590622.7014 647635.4680 412546.2229 670002.9297 579012.0417 841961.1718 601980.9112 103566.5960 83063.7452 88732.8934 75646.9349 Choline 60 36165.8583 23275.3895 8269.2783 28331.6726 2743.1181 35644.3456 4777547.4290 8616596.8560 6850545.1090 5190722.2360 8139833.2000 7425491.5680 5459928.0140 8852605.6790 6544717.9600 6217295.1250 6048596.0880 7164349.9440 8759488.8250 8673802.1040 8468515.0960 6087348.3790 5431529.7960 5438744.5430 5721953.0500 25953058.8100 5970806.8940 24869065.7100 5103384.5980 25344123.2600 6731.3997 70363052.6400 8949.5726 69271520.8300 Citrulline 113 13383.2591 16940.3753 17814.8401 11446.1525 17950.6660 14957.8353 13091.0382 20709.0885 21285.9644 17290.9078 14116.2034 18282.1747 15223.5930 17617.9259 14863.5429 12805.1401 13845.0638 16303.8535 19243.6005 13151.4222 13605.9088 30170.7072 34251.8473 29894.7965 34830.4024 33374.9304 30086.9573 28969.0399 33286.2961 36787.2128 35796.6143 37388.4973 30973.0030 35176.2070 33033.8010 28450.6401 32847.6761 27430.0156 33769.7366 26107.0072 13217.1922 32797.6946 12139.3378 32604.2197 10951.5811 201.2549 2782.9462 209.4421 2152.0089 Citrulline 70 472454.4279 548628.5400 507432.0247 410378.3869 564485.6144 473701.1602 453543.6782 559644.2911 482440.9000 489527.2425 460252.7420 547305.2482 515497.8544 528189.7307 550662.5772 459072.9957 421925.0207 464126.1892 584055.1882 468384.2853 449206.5967 1038776.3540 928149.3568 937689.0145 1044102.8660 1054233.3300 1100003.0000 1054956.0640 951699.9940 1090213.0020 1072123.8090 1056691.7530 1036576.1800 876918.3319 954455.6269 957404.1600 1051098.8030 978297.1150 1113566.5290 971086.4671 379848.6931 1008409.9960 427976.8779 1033314.3400 392659.0795 7235.2953 96559.6892 2986.6034 90994.3198 Cyanocobalamin 147 8534.9342 6031.8502 11718.5701 5841.5231 7444.3211 15956.6375 13207.8985 14092.8506 12690.8574 11344.1729 15104.8690 17019.1048 6757.7699 6275.2176 11688.7894 12870.3640 9160.1998 18039.4731 17163.5202 13499.0898 11541.3137 65313.0823 52849.5277 60811.2500 59712.5694 103815.3841 60832.6313 51132.2878 50798.0170 87289.8898 66238.4761 71276.0008 63432.9319 62855.0943 60716.1395 71254.2378 63318.8233 41586.1868 60446.2337 51933.7999 9360.8497 55629.2410 9611.8965 62928.1409 9463.1622 170.5254 1313233.2060 204.5424 1680419.8940 Cyanocobalamin 457 1285.4069 559.0446 731.8442 1031.6270 968.4513 1480.3470 1411.6919 1303.4817 801.0802 545.8379 1935.9196 1355.3651 1805.4769 865.9319 1223.0261 1710.8633 1802.0973 1810.7679 1432.9073 1272.6412 1020.4324 6047.4706 6061.5022 9613.5474 10690.1086 7401.0194 4774.9179 4914.3275 3775.3931 4134.3086 3601.3556 4682.4775 6333.0269 5784.0833 4811.5042 5448.5469 3882.6355 5984.9470 11886.6815 4190.9588 1603.4029 6924.1875 2472.1327 4786.6409 1658.4223 286944.8426 177447.9931 Cysteine 76 300165.6362 326061.3816 355250.5336 313326.7816 617763.0508 345238.2587 540087.6528 323307.0971 567122.6272 232062.2198 228844.6724 323751.1784 308540.8894 315775.9168 391278.1149 368095.1979 317954.5471 527850.2481 281740.0482 341748.4941 235208.8350 121307.3086 95228.0310 102791.4709 114930.6470 100894.4893 108840.7748 103591.3031 97106.7637 103248.0820 111610.4906 93042.5516 93076.0838 110313.0766 86969.3902 103247.1416 126390.1661 97327.3386 93685.1554 169873.6606 116022.0862 98125.2753 103133.3303 96369.1087 111909.0735 3843.8736 212049.3390 7015.7855 220906.5605 Cysteine PARENT POS 1100786.5270 971714.2371 1008899.6680 870951.3526 1523081.4300 838316.6460 1772404.9080 968665.3437 1848155.2070 595543.6541 747594.4762 976162.7091 968303.7560 1087784.2650 1215515.9310 1114709.4610 842195.6651 1464668.5690 856091.6680 856473.2712 655681.8552 495580.6643 435773.0486 409223.4939 433477.3696 413326.8659 187788.7825 279733.8191 208222.3847 161756.2417 472863.8332 140167.7234 224968.8837 473536.9007 518823.7501 205046.1393 599494.5535 404696.2192 192074.1491 585399.8801 237245.1852 400851.9894 221103.0736 330318.1349 183585.0671 315406.2467 1361353.1680 5278.9449 1604348.6080 Doxycycline 321 211.6869 49511.4150 214.2180 421.3991 213.1967 639.4873 853.2264 425.6179 422.5359 203.2424 846.1901 427.0580 804.7790 216.3065 640.5300 206.5880 601.8030 211.3308 416.5733 208.0871 206.3036 422.5790 801.2425 603.6511 799.1793 212.7230 631.6623 211.1943 211.2663 404.4547 205.6410 402.6161 212.2154 209.3941 826.6693 Fasnall 218 1471.4279 422.0503 2541.9782 829.8870 2420.3757 6107.2046 1261.7307 628.9646 6249.6023 2045.4198 812.0193 1019.2580 807.5988 1000.1993 1232.6298 2657.1574 841.4043 2037.1702 803.3457 203.4998 821.6487 608.1658 1230.5282 2271.2928 831.3366 1028.1320 1649.0596 3114.5301 806.2771 1840.2018 1674.2440 1219.2873 415.3491 805.9083 817.9152 803.5588 1484.9196 825.2574 2844.0963 619.9796 925.5414 615.0344 3076.6686 2070.9079 1850.9522 414.6657 1315.9736 784.2641 1003.1974 Folic 295 138590.9422 258322.8266 477568.3993 132614.2501 419542.3047 340125.0869 186055.2534 359870.8845 480763.5354 352753.5920 438830.7953 472963.4320 341855.2058 419799.5856 383825.1064 484255.8769 393303.7940 571308.6990 570248.8237 546113.4487 507143.9928 1609721.5890 1691693.2240 1598323.1580 1750108.7970 1580792.2010 1735725.0170 1706420.7950 1664401.6580 1691313.4150 1737238.6920 1730935.1690 1526919.5680 1591094.3620 1607388.1450 1801855.3800 1877695.2500 1695295.1270 1522115.0110 1401253.4840 1607315.3900 1847413.2940 1409258.1770 1608948.1940 1526366.3130 2641.5406 3604986.1000 2879.0463 3808660.9770 Glutamine 130 125925.6777 149148.3895 118123.6167 106263.6780 135296.4349 120808.2117 100808.9665 130269.2619 119798.5187 134985.3882 135295.3347 120820.3180 126681.2868 151366.8681 153947.1145 127084.2701 128924.4403 117894.0359 121592.0777 108841.0106 111932.8739 107741.5318 106823.9700 105969.6603 111473.9373 112840.2714 119646.5819 110241.7191 114151.7482 109489.4881 110077.1121 100112.6541 118131.5898 109528.1626 93567.3997 104673.5794 100891.7258 102943.3159 108154.1708 106903.5460 133735.2289 104118.5163 131867.1440 93690.7683 122873.7451 188.5860 205896.9991 1615.3722 193078.9000 Glutamine 84 67458814.2500 80223127.8100 72591431.0600 64296037.1500 76247505.5000 68100933.3000 60763295.6500 80434898.6300 68056026.9400 74718593.5200 74068265.7600 75481739.1200 79589617.5200 80071150.1400 80118472.8000 68906367.8800 68113310.5500 68738377.0500 69576600.5400 66095439.2900 67543431.6000 63943596.1800 66758873.6300 67913942.3200 66098340.2200 69135081.9900 71344511.4300 66807308.7800 68687413.1100 65823364.2700 66493363.3300 66946477.6500 68756387.2200 65491131.1200 64724201.6900 66546689.7000 64262599.9800 62697919.3300 61765984.0400 60498759.4700 81086368.6000 64563304.6400 77445550.3500 62200228.7200 77574314.9700 14109.2537 102504098.7000 8535.8344 104493119.1000 Glycine PARENT POS 22528058.3900 16901132.8500 15384116.3400 20258238.4400 17043311.6400 18146750.8100 21198778.9200 16813466.2000 15950447.0500 17574309.4000 16187280.4100 17690244.6900 16796894.9000 16540311.1800 16322903.3800 19597685.7700 18723159.4000 19357089.8900 21808876.2300 20190526.0300 20039433.6600 3875723.8840 3263727.2710 3671885.9670 3757620.7850 3542785.2350 3952553.0650 3884417.2270 3440112.5870 3910000.9120 3546855.2660 3470708.7490 3776423.2440 3718100.1000 3428120.8190 3386690.1470 3855598.5740 3777029.3540 3795301.9350 3869853.2290 3316477.6740 3602259.5660 3380776.9510 3750232.3640 3385981.9040 139313.1380 6080483.7730 57902.1475 6556373.0080 GSK2194069 344 138833.1916 6991196.0950 49025667.9100 129241.0000 5837836.8200 60863156.9400 168546.5979 10680448.3100 53680991.7500 2684911.1350 2606406.2040 2742005.6060 4513640.3020 4211325.3880 4359545.5500 698201.5705 1052707.2770 950600.2497 505.6656 1470.1047 614.9732 10927.9251 1629807.0710 8873912.1030 12842.0067 2204716.0440 9474602.3800 10198.8873 1229388.2740 10509584.6700 431674.9524 414990.5187 458986.1330 982510.4657 867398.5777 869538.8907 88680.3208 125478.6915 115686.4587 1151.4387 201.4044 400.1240 647.5979 610.0212 760.2585 196.3834 322.0241 Histidine 110 POS 25357412.3300 27080146.7300 27579532.6400 23973661.7800 29946613.2600 26394498.2700 25224867.7600 29133388.9800 27477375.8000 27888023.7700 27389319.9800 28783003.8100 29153667.2500 30627238.0500 29900946.5600 30160027.9600 28873161.7200 28186554.6400 31387142.9000 31297305.2600 28908072.8300 71175671.7300 66218773.5700 68692679.7200 71474655.6000 66251679.3800 73164806.7400 76289052.8100 66768012.0100 67788765.9700 72100314.2900 67629276.5500 68981468.6900 67431571.2700 65398798.2000 64119210.1900 70750384.5500 67881123.6700 69055722.4700 65382629.1700 76694121.6400 66441280.7300 73335089.7000 65975688.7300 74352920.0100 8507.3359 105151331.8000 24687.3321 108754682.1000 Histidine 83 1436587.3670 1609546.4580 1692319.0950 1418603.0670 1673051.7400 1499880.1570 1528881.5920 1758363.7870 1596623.3380 1651324.7700 1547738.9750 1715140.3080 1746103.8160 1752521.8530 1836437.2590 1762436.6420 1629253.4320 1732229.7190 1909621.3060 1770720.0900 1700693.7820 4371441.9770 4249388.7180 4145554.8900 4998534.4270 4294587.6890 4517591.6970 4341700.6790 4109363.1190 4193947.5920 4349047.5270 4140048.9270 4295629.4800 4279483.9720 4523552.6850 4138067.9060 4505266.4430 4081729.9350 4412086.1390 4141460.5030 4858809.9080 4031204.1720 4732361.7360 4090619.1330 4545054.3830 600.7764 7175948.8050 1394.7957 7204905.8880 Isoleucine 69 72519077.9800 64324008.8500 69563212.1300 66178506.4900 66071408.9200 66400852.4600 68513413.2000 64733636.7300 66913238.1400 64760747.6500 65206431.0400 68939331.5100 65894127.0000 63939782.2400 65536809.8600 70697384.4000 67143746.8400 71059465.2600 79473200.7300 71804571.4800 72989955.5200 59305268.6900 56713352.8500 58502983.4700 60799698.0700 56791222.0600 62458504.5500 63061820.1200 59587127.4800 59953447.5500 56685659.5700 57170691.5100 58182531.5700 57750598.1200 56845344.4300 57214452.9500 59689455.7900 57470844.4500 59078326.6500 58024111.5800 82311381.4300 59729345.6000 80668505.9200 57575928.8300 81841601.5300 18638.7415 86356238.0700 3542.2535 85966814.4000 Leucine 86 47308140.1100 39656294.0300 50751673.4500 47972506.2200 45336009.5100 41620320.5100 45242043.6600 44614309.1400 102216367.1000 40776528.6200 43829146.9500 43749820.9100 39691386.3500 40816834.6400 102228092.8000 47860836.6800 44531873.2800 44273961.7100 52962918.3900 43309966.7600 45513415.2900 37998280.0100 35711687.5800 35760474.8100 38372333.8000 34490287.1900 39829922.7900 40552504.1500 36497035.7200 39390971.9400 35118033.6200 35221833.9400 37125153.4600 34797761.3700 34828476.3700 34008583.9600 37954313.1800 33835089.7900 37600093.6500 36456663.7300 52505973.2700 37760100.8700 52617785.7100 37465669.1900 53766404.0600 1858.1646 58627120.2300 5489.0960 61391816.8100 Lysine 84 8262737.4290 10343649.5300 13755542.7100 5690579.1430 13096728.9200 10416897.1700 7061975.9800 10502082.1300 12731446.4200 9907888.6350 10207654.9400 12552863.0700 11327018.8300 11050831.2000 11027010.7600 12597819.8200 9225976.6190 12241299.7300 16810326.0100 13189472.3600 10507498.5000 25837101.4600 24350145.5500 25682647.6200 29030452.4500 24519806.0300 29488487.3800 29124695.7500 28744299.5300 28972080.4900 26324324.4900 26127519.1100 27887040.7400 26479970.2400 27435599.2200 28147065.1300 28058275.2300 24727909.3600 26624900.5800 24306489.6200 35603209.8300 26795942.2100 33673774.3300 26520101.6100 37588090.5600 147568.8865 93552379.8900 120288.8779 99355237.5800 Malonyl-CoA 303 111919.2768 4226055.9920 4417735.8070 109316.4981 4424311.1740 4097036.6350 137271.6616 4469208.3800 4347345.4340 2066401.7980 1954671.4990 2075193.7670 3496562.0020 3754498.9170 4003390.4210 145167.3321 166862.9649 173878.6275 146819.6821 147003.8860 138056.5015 370.0361 327.2417 230.2664 174.4647 87.5011 190.4307 148.8758 77.2528 135.4963 701.6648 170.5930 184.7795 190.2814 164.1544 200.8630 695.3881 224.7304 298.2115 482.3048 291.3426 204.9073 364.8197 121.8848 134.8666 191.6187 142.9128 200.9518 181.7084 Malonyl-CoA 428 98580.2075 3700191.1850 3828478.6950 95277.6647 3736260.0240 3550696.5980 108651.1862 3869928.3930 3705973.4080 1813144.0410 1678497.4730 1797464.3810 3135405.5490 3329644.3280 3437823.4410 125204.0925 142088.7605 145519.2591 122731.0258 121036.8206 114449.0915 137.5820 75.7805 215.7996 93.6535 42.3211 Methionine 104 87890535.8400 85152656.9100 85659991.3100 80705476.8400 89404077.2400 82517632.6900 80635508.2700 89546531.9300 83971213.4400 87455024.8100 83774289.4100 90871868.8600 88250677.3500 87445691.3600 90628284.8500 87936398.6100 84413246.1800 86355377.8000 95355300.3400 89226690.4900 88684482.4000 59489177.7200 60706582.5200 62345541.9500 60978460.4400 58618359.8800 65918136.1400 61163238.7800 63153735.2600 63039494.6400 60551542.2000 61382093.2300 64408879.0700 61877299.0400 57996576.0900 60963430.2800 62819896.5500 59901095.2100 62508858.5300 59193219.7900 73643563.8700 60215988.5500 72486622.1200 59688769.8600 75016682.7500 6283.5843 84770645.1200 13319.7070 82080856.4500 Methionine 61 43758199.7400 40941516.7300 40711134.0200 38966897.5700 44553941.2400 38578161.5300 38683605.2200 43441263.0400 40361512.5500 42503998.6400 40722854.5900 43959409.5700 42241545.3800 42540776.9100 44470020.2200 42623575.3600 40144060.6700 42969835.0300 46979959.4900 43519767.4200 42525241.9700 28017633.1800 27634581.6900 28964359.5200 29693118.7700 28282949.4700 30764747.4200 29230016.0800 29986248.2200 30277869.6200 28680924.5000 28554305.3700 29974138.4100 29359954.4400 27417144.3800 28765857.8300 29316733.8800 27493548.2500 29878798.7300 27676207.3200 35979378.6500 28825230.7400 34293634.9500 27721673.6600 36470669.2800 8055.6656 43161397.2900 6968.5087 41329757.7600 Methotrexate 134 544.8445 495.6145 178.9891 540.9098 163.1432 137.3198 165.7454 329.9799 182.2278 331.7816 168.7473 333.7547 353.8955 125.2731 275.6358 135.4800 Methotrexate 308 1159.5837 822.8555 907.1228 492.9586 1169.5832 2554.2953 823.9588 670.8560 1693.8961 987.9484 872.4433 622.8900 978.4239 817.4493 1882.1261 994.3376 988.6980 1373.8973 2692.2900 1020.4540 1190.8950 1542.8497 702.2892 836.0232 1767.2136 1615.2297 1350.4414 1121.8484 510.0945 471.0826 226.1039 277.3933 1005.4532 1452.2912 1027.3706 1105.1289 334.1734 838.9728 227.3057 753.8731 393.4289 1899.9893 646.7976 1157.6950 747.3218 518.8408 893.3673 499.2901 1013.2562 Methylcobalamin 147 1005.7950 1547.3820 750.2547 750.7278 1121.7801 878.1315 1400.6450 1496.8589 962.9101 888.1186 564.4919 958.9329 552.9969 2116.9689 906.9945 1106.4952 931.4471 946.9975 1649.2767 796.3188 777.0724 381.2991 127.8177 139.7755 320.5792 152.2614 155.4203 134.5073 155.9216 145.3734 210.2464 171.5783 160.1125 77.4038 121.9722 91.1964 191.0112 157.2158 157.6937 481.1490 112.6687 125.6424 191.6478 214.4646 114.5600 199.7967 636.0486 44.3076 527.6834 Methylcobalamin 636 Myristoyl-CoA 428 71232.5161 19701.3283 18382.9889 114005.4747 16069.7361 13285.8328 172650.6411 15831.8873 20566.2445 22593.1211 14385.4568 19143.3513 18806.5504 15608.9343 15579.6171 100403.5567 91357.3688 94977.6873 123934.3088 118578.5476 75246.3117 173.6316 80.1988 81.3033 315.8528 78.4976 87.6774 86.7189 157.2905 87.8465 162.7849 87.3859 80.4533 79.1370 157.7231 81.1979 400.4779 323.9310 325.7238 241.3827 160.9989 86.3842 81.5164 NAD+ 428 56968108.6000 49739373.5300 48732379.1400 52269185.5400 47216904.9200 49572954.3200 52093156.2900 48803498.5900 48229455.6100 46519569.6800 45972276.6600 47863219.5600 44712790.2900 46907530.6000 47425580.1300 45283668.7000 45542134.3900 44167864.3700 47309124.5500 43843081.0800 46711131.0800 6877.8215 1004.0295 1357.2300 1015.8382 1312.4708 293.3080 391.2598 102.4825 381.9446 2425.2073 1029.0652 392.0901 3494.0662 514.6044 510.7160 5559.9290 2814.1950 1897.0332 13459.3005 559.0634 872.6806 368.3416 899.5597 190.5752 174.4994 NAD+ 524 42314019.4500 36297150.8300 36844447.7100 38516991.3600 35124721.1400 36768793.8100 39485064.6400 36388447.5200 36934118.3000 35330220.7300 33962359.5900 36120917.5500 35063153.0400 35209441.4700 35773419.1900 33988300.8600 34791491.8300 33661252.2600 36887955.4200 31969907.9300 34987401.6800 7734.3158 2682.8343 4042.2589 3740.9588 1554.0545 1023.7579 1851.1900 1314.1347 1815.8328 2528.5368 1556.0741 584.8254 3460.9603 1597.3438 2878.8977 5020.3659 3264.7505 1597.8243 5550.6687 2602.5453 2405.4729 1664.7263 1882.2486 1742.3401 352.2688 892.1200 354.4691 545.6268 NADH 348 500628.9554 686028.1443 638799.5840 605027.3312 842105.9681 562764.6609 715587.1903 639400.4590 694553.9473 525580.1896 437989.4603 499177.8994 574123.0878 549983.2135 554999.4688 587774.0820 541988.1188 755137.8241 638875.9753 422146.4168 270404.5476 95.7424 97.9674 94.9071 100.8008 105.0081 100.9259 489.2247 86.1757 79.3996 188.8718 NADH 649 1171789.0070 1637963.3260 1502079.0080 1476950.5350 2208221.1680 1360690.1360 1816542.7990 1564060.3880 1735602.2250 1297687.8020 995620.4947 1251922.5820 1434761.6310 1415539.7480 1358911.9870 1492936.5310 1314752.8360 1780951.3120 1522930.1700 1006615.7420 573956.0876 908.5841 359.9430 878.2384 909.5616 385.0996 971.1613 776.5792 881.6683 747.7109 394.2917 468.5999 399.8910 540.9705 478.2067 400.8121 878.9704 971.6452 684.4745 989.3437 2218.4419 709.3695 269.2632 1059.5569 877.4108 1513.9059 931.2676 277.7075 1054.0768 Niaciamide 106 110414.1965 153681.8959 198936.5843 91560.6584 245940.1544 185801.7597 123867.8751 188244.7773 215705.7503 187402.9457 171590.1402 208462.4188 167654.6844 174042.6976 238165.3878 244375.8217 223364.6865 264383.0809 302478.6174 328792.7086 304441.3821 412787.2732 447169.9926 327619.9751 412412.5487 424351.7872 401567.3263 411549.1057 441467.4730 349851.2017 386866.7211 406258.0348 399398.5797 456510.5651 440995.5256 448793.3859 431518.2537 448355.2527 439765.3113 440847.5161 448534.9349 497596.7583 436468.4847 493677.3733 445944.2761 15696.2224 1341844.2540 4221.0177 1341838.1900 Niaciamide 80 4386964.8730 6283998.8740 7357626.4140 3951979.9400 10160751.0200 7335471.9130 4822235.1880 7271171.9370 8518374.6680 6639775.5670 7225401.9000 7759701.3840 6757411.8070 7399815.7700 8815984.0860 8379817.1650 7798164.7660 10216246.9900 11634303.9400 12252203.5900 11388741.8500 14749226.3700 15146213.0900 13981814.2500 15403308.2800 15556071.1600 15624420.2000 15367499.6600 15825680.1500 14006165.0300 15056436.9700 14826237.0900 14540012.0200 16077007.7100 15407880.1400 15500908.9200 15943659.6100 15131283.0500 15940638.0100 15421030.2700 15716031.1800 16662445.1000 15867697.5500 16874858.2400 15568328.4300 53488.9443 30774894.7700 21748.3006 30469166.4800 O-Acetyl-L-carnitine 145 7888130.3040 7431461.3420 8301309.8900 7273939.1940 7044445.9990 8416148.6670 6756317.0100 7965909.6340 8531455.7210 6057627.2930 5479842.5160 6183858.8830 6725300.3330 6604011.9010 6927466.0580 5851729.4440 5595934.8980 5955801.5050 7695675.8230 6102405.7280 6936155.7120 155038.9564 129551.6832 166960.1231 153014.2784 148000.6252 167376.1369 134106.1781 134002.4913 168421.1237 147438.3367 155881.5323 126913.3724 126745.5141 127563.4078 131918.3440 138239.6541 134277.4710 142437.5891 130619.6876 1303.2857 130705.9577 2507.0216 138481.3088 1818.9630 82.3064 O-Acetyl-L-carnitine 85 250286544.8000 238302684.3000 259981029.3000 236858594.0000 241083527.3000 262562312.6000 225661952.0000 252602172.5000 228225752.0000 218705425.4000 205626194.4000 218501510.6000 232172674.5000 230392337.2000 229774930.9000 216038042.0000 211022189.5000 218483158.6000 250899515.7000 225630991.9000 240475591.5000 7437012.1250 6506954.3490 8370121.5870 7222104.8750 7572965.0020 8576901.4460 6971908.0230 6578541.4680 8262188.6260 7288528.8710 7444162.0060 6589339.3600 6501914.7730 6413583.4880 6592421.0960 7105060.2030 6767707.8100 7097046.6610 6422015.5540 80346.1598 6925118.3410 75004.9283 7262770.1020 81525.2877 1026.8857 1122.6904 2217.7232 808.4812 Ornithine 70 21096894.9800 30154841.8500 24594334.9800 16686594.3000 31804435.0600 22031561.2700 17018032.2100 30452732.3800 24216045.8000 24095012.5600 23046299.4000 26599605.9200 31105675.2500 30273214.2400 30436313.1200 24332208.8800 22156377.4500 24206552.1200 29609737.7000 26108690.4800 23834195.4500 23737980.0900 25806420.7300 24011356.4200 24692625.5500 25708506.4500 23925356.9400 23194447.4600 27095669.0100 23133477.4200 25571996.5200 25198661.9900 23397048.2600 26427234.0100 24598153.5100 26384032.9400 25227027.0300 23709386.4700 24485076.7600 25025803.3200 1284668.5960 24345833.9000 1137211.8860 24931777.9300 1196316.7220 218984.2805 159304.8736 59699.2211 67240.5459 pABA 120 5243.0009 6428.2585 3090.0591 6446.5489 5424.5673 8128.4240 6798.2062 9722.6912 7657.8038 2751.7660 7788.0192 10612.8157 4794.1502 6804.3186 3788.3414 3304.1852 2191.1949 2775.5624 6119.9889 7893.8709 10852.3147 10781.1200 18872.2946 13661.0445 9388.0455 8422.5678 11036.4264 9726.6247 15082.8307 8330.2872 13453.0133 9222.5746 13290.7647 7622.6251 13407.2935 12804.4008 17918.2812 11947.7076 6147.8947 8037.2433 747501.1362 8892.7274 783144.8267 11498.4794 762619.7486 5704.1785 81078.4962 4865.9156 72163.9698 Pantothenic 202 15562234.2200 13087883.9500 11160665.8600 15118390.7600 12470441.3200 11629348.5500 14556731.7100 13133056.8900 11105764.6500 13574239.6900 12861200.9900 12892143.1400 13026845.6800 12675853.0000 12834942.5400 13664922.6200 14437438.5500 13373595.4900 16008767.5300 14758690.9800 14697787.5500 2730908.5210 2132374.7380 2240301.2610 2746282.1630 2353514.5790 2476021.8740 2609589.7130 2314191.3650 2320243.2570 2543097.4240 2416109.0080 2551207.5990 2410569.8450 2408923.8500 2384648.6160 2874317.8920 2513508.0290 2710431.6100 2414683.8620 1603289.2000 2634837.7210 1505110.7580 2765372.9730 1518931.1810 333370.9123 12426895.4100 472444.6295 11972736.5400 Penicillin G 289 POS 14315724.8900 22361690.7000 31928933.8000 12834223.6600 32712359.4600 26263303.2400 15348318.4000 28063605.7300 32525904.7100 26507217.3000 30054149.8500 33899741.6300 28958883.5600 28754378.3900 29272659.0500 33097028.3400 29932541.8300 35414522.1800 38291916.9000 36834371.9700 34606465.6500 77622111.9600 74579022.2300 78529818.3600 78056255.2400 77948518.3700 80235565.9600 77277816.9700 77018404.0700 75677749.0200 78858961.4200 75913336.6400 77715324.4000 79096620.5800 75369808.7400 77403804.7200 78240369.4900 78152068.7500 78944112.8600 76725052.9100 91013729.8400 77285188.8500 86725288.2500 78192348.0400 87528233.2000 2074.6000 8205.8000 1634.4000 2112.0000 Proline 70 36477554.7300 33006832.5100 32731636.2600 32804468.5600 32709307.3900 31208216.4600 32433040.0100 32834214.1000 30241728.4600 31164613.7000 30520824.7600 32091130.0800 31674114.3000 32770726.1600 33836783.0400 32836730.1600 30778075.9800 31510755.5300 36973111.6100 33954726.7500 33980753.7400 14626562.0100 13725400.3000 15196818.9800 14738473.2000 14524708.9600 15619253.6900 14896781.0700 14484449.4000 15141051.6200 13821734.5600 13604071.1200 14133738.7000 13704312.9200 13736398.5400 14161360.0100 15141150.6300 13914309.5800 14611846.1900 14892366.2300 15122352.1100 14647380.6900 15487469.8000 14554691.5400 16270069.3100 2768.4148 13826988.9100 2210.8982 14348164.5200 Puro Heavy 121 1021.7444 1750.2567 1259.1316 405.3619 1585.5522 1496.0049 2329.6516 1331.9380 521.1632 3959.7723 1663.2412 2760.6189 1163.0540 1028.8008 1414.4464 2333.1384 2571.2780 1968.7925 2397.4395 1230.1648 985.2349 2553.6156 414.6114 1483.9814 402.8383 762.4995 635.0915 1598.7365 371.1723 829.6587 587.7177 611.0726 849.2733 616.8175 830.5295 1651.4882 337.7222 1471.0997 815.4549 1246.9181 1150.2874 773.1905 1682.5706 488.3825 709.9344 1589.4306 1201.2142 746.0109 412.1825 Pyridoxine 134 7376831.6510 8015711.2570 10158083.0100 6591839.7060 10114478.6400 9148354.1210 7264496.8830 9223344.2210 9921657.0220 8588717.9400 8951532.1040 10320428.5800 9079992.7900 9138360.8510 9852661.2490 9976262.7970 8938455.4310 10683825.3500 11895970.0700 10740144.1900 10523938.7300 18747712.8400 19267606.3700 19340240.9100 19592559.2900 20231491.8600 21377141.6300 19550934.3800 20336180.1500 18922884.1800 19402985.7500 19399245.1900 18956805.1500 19660383.2000 18317657.0800 18701096.4100 19984892.5700 18693237.7200 20144736.5800 18420785.9200 23484887.2100 18799351.1200 22966854.6200 19384854.5600 23348548.8000 46888943.1400 904.7900 43977675.0200 Pyridoxine 152 9620787.6320 10773575.5100 13318112.0500 8884894.5090 13447490.3500 11698691.6800 9624844.8190 12148298.7400 13083601.8500 11395479.0300 12015031.6500 13524453.4500 11999597.1700 12001340.5300 12903810.1100 13295765.5700 11811137.2100 13885242.5700 15454999.6500 14558321.3200 12976007.8100 25011420.3700 23613292.8200 24964393.9600 26049920.1700 26679932.7600 27932890.9800 25250548.0700 26919221.8200 24607312.2500 26276290.1000 24868241.1500 25337732.3900 25502328.2900 25046396.1800 23713262.9800 25597589.5100 24522703.7900 25813237.9200 24040680.6500 30692392.6800 25925951.6600 29622702.3000 25238466.5300 30740780.2000 12805.4600 57913405.2100 30009.0125 54681795.4700 Serine 60 40563797.3700 32522100.7000 28576735.1400 37330577.8500 34603952.5800 27163144.9500 37880317.2000 32355774.2900 27973438.0900 32256483.3400 32145182.5200 34358123.1800 33245686.1900 33069796.9500 34070201.1200 36996318.9700 36118811.7200 37159283.4500 40383565.8700 38955668.3100 38014919.5700 19147807.2200 15496233.5300 17669873.0100 21294158.6300 16836000.4500 20155046.4500 19734871.2400 18081969.2800 19091940.9200 18187269.3100 17720494.1400 18402127.6200 17106767.1100 16865756.1900 15828210.2700 19538779.5200 19476932.0800 19166458.2300 20880553.4100 28716451.2200 20313185.6700 28288558.0400 19451729.1400 28127256.4400 11856.1583 25095538.1800 6038.5661 25087368.8800 Thiamine 122 69690.0134 22598620.9200 21936423.9200 23235533.4800 22399897.2300 13359167.4800 23465203.7400 22208095.5700 22261614.2700 21624656.8700 23097207.3600 22377295.2300 22293182.6200 22502334.5900 12443125.2000 22016402.0900 22082406.4900 22002744.5800 21914756.0400 21754299.8200 22807508.7500 15359856.4100 22064932.2100 20862353.6500 209.7390 42428762.0700 2766.1626 38684086.9400 Threonine 102 6955053.7740 6921488.8920 6547430.0490 6170104.3980 7110826.6710 6389086.6900 6594285.9060 6897848.7100 6399144.8150 6205162.1880 6336020.1900 6654956.8610 6823893.4980 6936197.4900 7057336.8720 6623629.9980 6342351.2980 6517475.6590 6893363.5800 6088057.6420 6229779.5080 9968715.7600 9649664.3450 10250055.6000 10274091.9600 10272955.6700 10636682.1100 10368252.9100 10342748.3600 10184639.7900 10478585.7400 10244962.1400 10404037.3600 10277227.9700 9383183.9360 9987643.3280 10636472.4600 9950897.9910 9760810.1720 9766598.6050 12574695.4000 9564860.1450 11379993.4400 9528226.7200 11667261.0100 3501.4028 32229429.3100 3956.1148 34251287.1600 Threonine 74 POS 13442992.4000 13397056.6000 12544865.9100 12110446.9600 13412701.2600 12368630.2200 12810838.8700 13205203.0500 12652265.2600 12408631.6600 11759456.1000 12575509.6500 13129918.6700 13322519.5400 13208226.8700 12480868.1600 12035365.8500 12626719.1400 13479167.6200 11702169.7100 11582680.2500 19338019.4600 18854681.7500 19868155.5800 19975852.6100 19373853.4800 21791098.7500 18932435.2800 19396250.6500 20078617.2600 20272436.2000 19412961.2400 19600727.3900 20093478.0400 19310541.6200 18285404.5600 19701004.0400 18818204.5300 19715400.7300 18767847.9900 23668319.9600 18482032.1200 22400527.6600 19062784.4400 23589757.0800 25685.0104 53752971.8800 41816.7309 60529167.4900 Tryptophan 118 14191648.6900 12743605.3800 12825185.8000 12438120.1400 13658927.0400 11982472.6500 12914428.9800 13301947.1300 12405143.4800 13768905.7600 12895870.0900 13644259.1200 13188549.1400 13758825.2700 13805518.7400 14221823.1100 13077268.5100 13372173.8000 16140479.7400 15244502.4900 14124540.8000 7273905.6840 7073371.1880 7380814.8410 7552050.0020 7356126.4350 8038714.2140 7601817.0040 7740915.3050 7556480.0410 7672075.5430 7205496.6860 7696127.9320 7290657.1450 6998279.9310 7180214.7660 7452296.0940 7088512.6760 7754297.7940 7176761.6250 9764114.8690 7193748.5950 9715750.9230 7126102.4510 10085912.2500 359.4843 16718645.3600 213.6972 16788907.2700 Tryptophan 146 41062287.5100 36531533.7900 37578185.7200 36531979.8800 39206509.2200 35778834.1800 38000279.6700 40288496.5300 37334761.6500 39066362.9700 37419443.7600 39403301.1800 39868491.2700 39037238.4800 40228508.5200 41165698.9500 37242144.9800 39978698.5700 46944690.1300 43075099.7100 41010142.5500 21538455.6800 20965112.6500 21945677.3400 21919417.9600 21580868.6500 23909920.6800 22664459.6100 22364393.1400 22349472.1500 21955070.0100 21767181.2300 22678083.3800 21753074.9000 20867400.2200 21432276.3700 23389760.5500 20989332.7700 22454107.6300 21297330.4200 30616325.6100 21869725.4100 28439580.9800 21411390.5600 29594344.6500 2555.1130 49596259.5900 2315.3366 47801277.2700 TVB-2640 386 TVB-2640 412 408.2074 832.1911 409.8174 334.5293 424.6327 646.1652 604.9558 193.4025 526.5628 1205.0303 167.8099 495.1739 333.7489 415.8975 1048.0148 166.3964 339.1439 494.1071 1351.1183 392.5766 411.9911 202.4729 323.6261 195.4887 198.9253 501.6443 208.5738 802.8051 327.6853 390.2559 331.3935 810.8142 166.4290 328.4859 188.7241 202.1200 162.5473 781.2004 396.6167 582.2094 323.8027 TVB-3166 116 11502.6726 9750.0147 14181.7461 12536.4792 8286.0682 7865.4113 9037.0602 16353.4184 9995.7462 8620.9995 10171.3479 7183.4589 7832.7526 6500.4344 17150.1807 9839.9893 7010.6533 14428.2628 8860.6444 5231.6708 3957.8047 3577.9311 1461.0963 1701.4228 988.5086 1310.4910 2077.6460 1460.0062 2300.2146 2952.1909 4818.1639 3339.9519 2160.0357 419.9947 1901.8614 845.6893 1672.0525 1703.3438 2715.7100 3613.7123 1800.4371 2714.3842 1793.9805 2294.8841 1235.8696 1885.2453 327.6763 2925.8941 1228.3387 TVB-3166 342 398.7149 609.6189 775.2147 412.9427 593.3385 405.7486 535.3036 403.6000 331.7758 329.2855 596.6165 607.4911 1363.3601 408.7696 167.4405 675.8345 202.3866 611.9117 592.2041 330.7463 324.1158 328.0692 214.0495 166.3963 209.7380 206.6039 333.3327 184.1061 188.7350 Tyrosine 123 50193159.2700 48510622.8500 43860631.7400 41302637.1700 48000065.5500 38997175.4500 48090364.5700 45541149.8000 40517535.9200 39930024.4900 40377142.4500 44634505.2600 46997127.7900 46615934.6600 49409496.1200 45397976.3100 41273653.5400 44348918.9300 45759072.4400 42518562.0600 42064640.3500 39957831.0900 40970180.4500 39715092.7400 42841267.9200 39268168.4800 43377760.7100 41377006.2600 43206804.5600 41719341.7700 39355599.1700 38830843.6600 43336526.0700 40440504.6200 37545175.4400 42158084.7000 43324319.4200 38373595.4400 40321444.7200 41603344.6500 49007597.2500 41106173.7000 46650369.8500 40690567.2800 50204637.8900 5319.2626 79791820.1400 2476.3744 79335549.7000 Tyrosine 136 62981110.8400 56035827.3700 56074843.2400 49963004.1600 57594553.1100 47978724.2800 61684717.0800 56344721.2500 46465715.8800 50997897.9400 48952287.5300 53574078.7400 54458798.0600 57837851.8000 57906464.1900 52816722.5900 48575100.6700 53046069.8300 55547966.1900 52390976.1400 48582170.0200 46891929.9600 47678868.1300 48217539.7000 50873571.3000 45196570.1900 47734810.6400 51572642.1900 48943790.9200 50348927.6900 47167242.7100 47293023.1500 49408573.3500 51193560.4500 46744631.3900 48647501.1200 49263250.2800 45484614.5200 50204221.5700 49598030.3000 57836257.3500 50044944.7000 57108555.3700 48052084.5900 57378797.0600 3221.9977 94766791.5300 4593.3622 86927613.4600 Urea 44 9223686.4950 9648988.9030 10227993.8000 7872356.6400 10462542.2600 9489198.5700 7883678.5090 10158890.4800 9798099.6320 9834113.8370 8875888.2370 10267797.7800 9740275.2360 9507632.9880 10936819.9900 9891499.9200 8636444.1820 9647118.7370 11254271.7100 8924543.7190 9072602.7690 13959493.7800 14830260.2000 14108900.7100 13734448.2500 16653998.5200 14969527.6800 13511967.9200 15331770.8500 13802108.2600 14893327.3200 15166572.1400 13870884.5500 15146936.4900 15714748.7400 15926865.7400 14289328.6500 13593778.2700 14901065.8100 12938009.5100 1523356.2290 14210848.2000 1593388.9820 15156829.5200 1637583.9840 1696462.5630 139155.8942 1656007.0280 145755.2964 Valine 55 9473483.4500 8733793.9830 9355203.4060 8694535.0850 9897164.7520 9132735.2020 8842960.0750 9547828.8540 9069333.6080 8969458.7250 9396898.1090 9855192.4070 9764356.5670 9371696.3800 9871496.3760 9670732.4700 9200964.9560 9761708.9460 10248010.0000 9799352.9610 9665357.0100 10436168.6700 10175722.3100 10282640.5100 10951922.3300 10093477.9700 11303872.7900 10515167.0900 10587017.3400 10753206.3700 10651680.8000 10143857.7800 10539727.2300 10450490.6500 9724146.8020 10159351.7300 10309445.7100 9960537.4410 10478743.8300 10307501.4600 15930383.2000 10246150.0700 15422716.9600 10293123.5700 15517602.1400 7802.5030 35696285.5900 5558.8191 37260774.5600 Valine 72 28114961.0300 27611377.1000 29032971.4700 25465379.0700 29969092.1900 27130520.4200 26993326.4800 27906022.4100 27871798.6800 27085526.1200 29231222.0500 29049036.7400 28268656.3300 28247898.4900 29171738.0700 29635939.0300 28174855.0400 28852656.4000 30827175.1300 29949481.8200 29206299.2200 29471179.3200 29354943.2300 30480846.6700 31698923.6500 29327472.2100 30770856.7400 30884316.9000 29928273.5400 31424439.8100 30262013.9400 28888138.4200 30977875.3300 29342108.8800 29990575.5200 29729538.6100 31038532.4800 28637204.2400 29479673.0300 29387659.7000 41969361.9800 29287078.4500 42410432.7700 29662466.2200 44874587.7800 7860.2715 85101068.1000 13237.5923 88429740.9400 VY-3-135 355 2152.4485 4014.4591 2760.0895 1222.1804 1766.3759 4335.5066 405.1290 2254.3048 5184.1563 1093.1306 1946.5827 912.4910 668.1944 922.1316 503.7597 2335.0413 6966.1279 2782.9586 835.1963 670.7455 1323.5699 386.8841 201.4005 1290.4462 725.8638 600.8479 2292.6073 606.6744 1198.7357 1438.7521 1407.6441 823.9944 1499.4292 494.7518 983.3391 991.0721 1120.7086 1894.6684 727.7807 1192.6854 1001.7744 629.9399 1345.2351 168.2812 351.9341 163.0177 205.8640 398.0828 VY-3-135 412 87550.7624 75888.9445 95676.2777 25677.5776 117419.4125 113435.6168 11405.8500 54363.6091 146399.2696 28131.4063 46813.3246 63509.9950 13298.7278 18491.4595 16037.1159 22395.6449 196736.8148 33460.9521 31042.4346 17924.7797 40202.4741 27820.9946 14693.2310 20045.1883 58831.5521 9877.8290 23879.3741 10470.9725 7142.4385 23206.2944 21408.4012 9550.9907 44046.3330 15429.6781 16202.2305 14215.1894 38358.6600 30423.8732 15715.7797 17226.5298 14732.5356 6215.2986 13747.6376 3441.7301 8199.4259 46949.0208 4472.4964 6010.4918 4676.0048 VY-7-137 233 1195.2000 332.9000 405.8000 503.6000 495.1000 1073.7000 409.0000 1838.9000 1018.5000 393.6000 614.9000 598.7000 612.6000 609.3000 VY-7-137 508 35016.1554 101069.2662 121678.8213 74562.6046 75291.6436 113419.9027 61108.9861 83952.7365 112919.4344 35375.6298 55550.9305 57339.2369 72241.1213 33221.6917 61233.4949 45859.5021 39211.5541 44426.9627 32800.8381 32108.1843 26807.7973 4286.2373 8319.2090 10621.6090 4102.1705 2809.5231 7081.9105 9845.8535 5581.9304 5463.3858 9082.7890 4455.3217 8548.4176 5757.3223 6204.8740 3334.7414 13111.7989 2529.6169 13012.2169 4838.5484 13517.1515 5504.7662 21592.5067 3898.6380 31550.8350 7926.6089 2336.3848 1580.4103 1411.6335 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant Acetyl-CoA 303 444493 C00024 5.59 Acetyl-CoA 428 444493 C00024 5.59 Acyl-L-carnitine (18:2) 85 6450015 Adenosylcobalamin 147 70678541 C00194 4.92 Adenosylcobalamin 341 70678541 C00194 5.01 Alanine PARENT POS 5950 C00041 6.35 Asparagine 87 6267 C00152 6.69 Biotin 227 171548 C00120 2.81 Cerulenin 207 5282054 C12058 1.56 Cerulenin 89 5282054 C12058 1.56 Choline 60 305 C00114 10.16 Citrulline 113 9750 C00327 7.04 Citrulline 70 9750 C00327 7.04 Cyanocobalamin 147 5311498 C02823 4.35 Cyanocobalamin 457 5311498 C02823 4.33 Cysteine 76 5862 C00097 6.03 Cysteine PARENT POS 5862 C00097 5.81 Doxycycline 321 54671203 C06973 2.61 Fasnall 218 16230362 1.8 Folic 295 135398658 C00504 7.78 Glutamine 130 5961 C00064 6.56 Glutamine 84 5961 C00064 6.56 Glycine PARENT POS 750 C00037 6.91 GSK2194069 344 67376285 1.56 Histidine 110 POS 6274 C00135 6.35 Histidine 83 6274 C00135 6.34 Isoleucine 69 6306 C00407 4.38 Leucine 86 6106 C00123 4.14 Lysine 84 5962 C00047 12.28 Malonyl-CoA 303 644066 C00083 7.96 Malonyl-CoA 428 644066 C00083 7.96 Methionine 104 6137 C00073 4.57 Methionine 61 6137 C00073 4.57 Methotrexate 134 126941 C01937 4.47 Methotrexate 308 126941 C01937 4.69 Methylcobalamin 147 123134034 C06410 9.04 Methylcobalamin 636 123134034 C06410 Myristoyl-CoA 428 11966124 C02593 2.8 NAD+ 428 5892 C00006 6.09 NAD+ 524 5892 C00006 6.09 NADH 348 439153 C00004 5.98 NADH 649 439153 C00004 6.01 Niaciamide 106 936 C00153 2.55 Niaciamide 80 936 C00153 2.55 O-Acetyl-L-carnitine 145 7045767 C02571 4.11 O-Acetyl-L-carnitine 85 7045767 C02571 4.1 Ornithine 70 6262 C00077 11.59 pABA 120 978 C00568 3.87 Pantothenic 202 6613 C00864 2.68 Penicillin G 289 POS 5904 C05551 2.57 Proline 70 145742 C00148 5.16 Puro Heavy 121 439530 C01610 1.53 Pyridoxine 134 1054 C00314 2.66 Pyridoxine 152 1054 C00314 2.66 Serine 60 5951 C00065 6.97 Thiamine 122 1130 C00378 10.32 Threonine 102 6288 C00188 6.14 Threonine 74 POS 6288 C00188 6.14 Tryptophan 118 6305 C00078 4.68 Tryptophan 146 6305 C00078 4.68 TVB-2640 386 66548316 TVB-2640 412 66548316 1.48 TVB-3166 116 72947731 1.64 TVB-3166 342 72947731 1.56 Tyrosine 123 6057 C00082 5.5 Tyrosine 136 6057 C00082 5.51 Urea 44 1176 C00086 4.07 Valine 55 6287 C00183 4.99 Valine 72 6287 C00183 5 VY-3-135 355 1.5 VY-3-135 412 1.53 VY-7-137 233 1.61 VY-7-137 508 1.54 METABOLITES_END #END