#METABOLOMICS WORKBENCH dmukha_20240821_165320 DATATRACK_ID:5142 STUDY_ID:ST003432 ANALYSIS_ID:AN005638 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 LW6 ST:STUDY_SUMMARY BT-474 human breast cancer cells were treated with various concentrations of LW6 ST:STUDY_SUMMARY 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 LW6 0.1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 0.1 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 11 BT-474 LW6 0.1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 0.1 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 18 BT-474 LW6 0.1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 0.1 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 09 BT-474 LW6 100 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:100 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 100 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 16 BT-474 LW6 100 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:100 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 100 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 23 BT-474 LW6 100 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:100 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 100 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 05 BT-474 LW6 1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 1 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 12 BT-474 LW6 1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 1 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 19 BT-474 LW6 1 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 1 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 07 BT-474 LW6 20 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 20 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 14 BT-474 LW6 20 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 20 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 21 BT-474 LW6 20 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 20 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 08 BT-474 LW6 50 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:50 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 50 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 15 BT-474 LW6 50 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:50 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 50 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 22 BT-474 LW6 50 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:50 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 50 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 06 BT-474 LW6 5 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 5 uM cells.mzML SUBJECT_SAMPLE_FACTORS - 13 BT-474 LW6 5 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 5 uM cells (2).mzML SUBJECT_SAMPLE_FACTORS - 20 BT-474 LW6 5 uM cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 5 uM cells (3).mzML SUBJECT_SAMPLE_FACTORS - 03 BT-474 LW6 Veh cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 Veh cells.mzML SUBJECT_SAMPLE_FACTORS - 10 BT-474 LW6 Veh cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 Veh cells (2).mzML SUBJECT_SAMPLE_FACTORS - 17 BT-474 LW6 Veh cells Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 Veh cells (3).mzML SUBJECT_SAMPLE_FACTORS - 26 BT-474 LW6 0.1 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.1 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 0.1 uM med.mzML SUBJECT_SAMPLE_FACTORS - 34 BT-474 LW6 0.1 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.1 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 0.1 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 42 BT-474 LW6 0.1 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.1 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 0.1 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 31 BT-474 LW6 100 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:100 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 100 uM med.mzML SUBJECT_SAMPLE_FACTORS - 39 BT-474 LW6 100 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:100 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 100 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 47 BT-474 LW6 100 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:100 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 100 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 27 BT-474 LW6 1 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 1 uM med.mzML SUBJECT_SAMPLE_FACTORS - 35 BT-474 LW6 1 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 1 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 43 BT-474 LW6 1 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 1 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 29 BT-474 LW6 20 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 20 uM med.mzML SUBJECT_SAMPLE_FACTORS - 37 BT-474 LW6 20 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 20 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 45 BT-474 LW6 20 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 20 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 30 BT-474 LW6 50 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:50 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 50 uM med.mzML SUBJECT_SAMPLE_FACTORS - 38 BT-474 LW6 50 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:50 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 50 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 46 BT-474 LW6 50 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:50 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 50 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 28 BT-474 LW6 5 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 5 uM med.mzML SUBJECT_SAMPLE_FACTORS - 36 BT-474 LW6 5 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 5 uM med (2).mzML SUBJECT_SAMPLE_FACTORS - 44 BT-474 LW6 5 uM med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM LW6 RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 5 uM med (3).mzML SUBJECT_SAMPLE_FACTORS - 25 BT-474 LW6 Veh med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 Veh med.mzML SUBJECT_SAMPLE_FACTORS - 33 BT-474 LW6 Veh med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 Veh med (2).mzML SUBJECT_SAMPLE_FACTORS - 41 BT-474 LW6 Veh med Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-BT-474 LW6 Veh med (3).mzML SUBJECT_SAMPLE_FACTORS - 01 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-Blank.mzML SUBJECT_SAMPLE_FACTORS - 50 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-Blank (2).mzML SUBJECT_SAMPLE_FACTORS - 24 RPMI with dFBS Sample source:NA | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-RPMI with dFBS.mzML SUBJECT_SAMPLE_FACTORS - 32 RPMI with dFBS Sample source:NA | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-RPMI with dFBS (2).mzML SUBJECT_SAMPLE_FACTORS - 40 RPMI with dFBS Sample source:NA | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-RPMI with dFBS (3).mzML SUBJECT_SAMPLE_FACTORS - 48 RPMI with dFBS Sample source:NA | Sample Type:Medium | Drug Treatment:Control RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-RPMI with dFBS (4).mzML SUBJECT_SAMPLE_FACTORS - 02 DMEM/F12 no adds Sample source:NA | Sample Type:QC | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-DMEM_F12 no adds.mzML SUBJECT_SAMPLE_FACTORS - 49 DMEM/F12 no adds Sample source:NA | Sample Type:QC | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230331 Fabrizio BT474 LW6.wiff; RAW_FILE_NAME(Raw File Name 1)=20230331 Fabrizio BT474 LW6-DMEM_F12 no adds (2).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 LW6 for 24 h. TR:TREATMENT_COMPOUND LW6 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 03/31/2023 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 LW6 0.1 uM cells 11 BT-474 LW6 0.1 uM cells 18 BT-474 LW6 0.1 uM cells 09 BT-474 LW6 100 uM cells 16 BT-474 LW6 100 uM cells 23 BT-474 LW6 100 uM cells 05 BT-474 LW6 1 uM cells 12 BT-474 LW6 1 uM cells 19 BT-474 LW6 1 uM cells 07 BT-474 LW6 20 uM cells 14 BT-474 LW6 20 uM cells 21 BT-474 LW6 20 uM cells 08 BT-474 LW6 50 uM cells 15 BT-474 LW6 50 uM cells 22 BT-474 LW6 50 uM cells 06 BT-474 LW6 5 uM cells 13 BT-474 LW6 5 uM cells 20 BT-474 LW6 5 uM cells 03 BT-474 LW6 Veh cells 10 BT-474 LW6 Veh cells 17 BT-474 LW6 Veh cells 26 BT-474 LW6 0.1 uM med 34 BT-474 LW6 0.1 uM med 42 BT-474 LW6 0.1 uM med 31 BT-474 LW6 100 uM med 39 BT-474 LW6 100 uM med 47 BT-474 LW6 100 uM med 27 BT-474 LW6 1 uM med 35 BT-474 LW6 1 uM med 43 BT-474 LW6 1 uM med 29 BT-474 LW6 20 uM med 37 BT-474 LW6 20 uM med 45 BT-474 LW6 20 uM med 30 BT-474 LW6 50 uM med 38 BT-474 LW6 50 uM med 46 BT-474 LW6 50 uM med 28 BT-474 LW6 5 uM med 36 BT-474 LW6 5 uM med 44 BT-474 LW6 5 uM med 25 BT-474 LW6 Veh med 33 BT-474 LW6 Veh med 41 BT-474 LW6 Veh med 01 Blank 50 Blank 24 RPMI with dFBS 32 RPMI with dFBS 40 RPMI with dFBS 48 RPMI with dFBS 02 DMEM/F12 no adds 49 DMEM/F12 no adds Factors Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:0.1 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:100 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:100 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:100 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:1 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:20 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:50 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:50 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:50 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Intracellular | Drug Treatment:5 uM LW6 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:0.1 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.1 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:0.1 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:100 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:100 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:100 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:1 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:20 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:50 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:50 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:50 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM LW6 Sample source:BT-474 breast cancer cells | Sample Type:Medium | Drug Treatment:5 uM LW6 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:Blank | Drug Treatment:NA Sample source:NA | Sample Type:Medium | Drug Treatment:Control Sample source:NA | Sample Type:Medium | Drug Treatment:Control Sample source:NA | Sample Type:Medium | Drug Treatment:Control Sample source:NA | Sample Type:Medium | Drug Treatment:Control Sample source:NA | Sample Type:QC | Drug Treatment:NA Sample source:NA | Sample Type:QC | Drug Treatment:NA 4-Hydroxyproline 68 145616178.5000 141518095.9000 143010658.8000 96926639.7800 97610255.8100 98674556.3000 148647809.3000 140678576.6000 144939630.7000 112530775.5000 113410915.6000 115053002.0000 116698379.1000 110676324.3000 107232134.5000 117788812.2000 109952218.0000 111294517.5000 125440671.1000 107004742.5000 115751184.7000 60647560.4500 68536014.5200 64066817.2600 66285115.3100 73007668.0800 64220185.5800 61369533.4300 59974446.3300 68491925.8500 62986755.0300 64758684.4700 66726036.8400 65410684.3800 66553634.7700 66679458.1100 62002073.0100 58421356.5900 63507843.6400 67164932.4200 68435380.9000 65606829.1600 2690.8691 4769.1286 61418922.5400 63166483.3100 65534888.5000 66697403.8800 1797.4036 7616.2858 Acetyl-CoA 303 5583668.3470 6379892.2140 6322444.2740 6068743.8290 5542117.5540 5441103.4090 5704247.8240 5908266.9880 5716594.9980 5279646.9100 4969968.3880 5073461.9690 5408847.2960 5699250.1680 5414058.1330 5399199.4520 4659173.5150 5935804.9490 4259958.7950 6352992.5290 6026183.0290 277.6966 1102.5835 768.7642 497.4958 469.8220 755.8394 659.2774 416.0067 675.5008 566.4640 254.2090 745.0949 636.4521 81.3213 566.3334 952.3006 681.3231 1541.2995 766.6881 345.8742 163.4165 306.0481 2192.1856 590.4188 499.2598 95.7185 181.2654 162.2339 Acetyl-CoA 428 748019.0784 826025.7299 854348.4322 780890.7966 756725.0090 651877.9716 798938.9974 787577.8705 882536.8497 668987.3484 647154.2972 648901.7699 785091.3158 791570.3116 792001.5508 681110.8310 711902.9601 632607.8683 633097.0448 763414.7335 923544.3164 171.9600 85.5369 84.6485 169.6487 87.1377 85.4865 250.3469 90.2078 157.5368 94.8351 191.6172 346.3761 85.6012 175.6600 171.9416 427.2779 422.5325 95.6646 375.4444 Adenine 119 216496.7558 193414.7376 213689.0024 208844.6541 265846.6259 298470.4156 207595.7656 196199.1321 219330.6951 212768.4187 158042.4640 229380.4260 268133.5734 222129.5031 246573.9105 191720.1308 249201.0259 222851.3699 246596.3213 227309.3380 117119.9591 12283.1696 46490.5111 30687.5449 30663.3262 7717.5296 35580.9937 27710.9914 33806.3945 40500.4238 40993.9296 34874.5838 20254.1664 53170.2836 20891.9124 20894.8049 38237.5585 14864.0331 17964.2654 31627.3689 25267.1959 22731.5450 6836.7832 15628.7988 72159.8947 20506.2671 3393.7022 8036.3412 6158.4857 5325.7135 Adenosylcobalamin 147 1193.1287 908.8166 1191.6736 1611.7105 577.7101 1015.5158 446.9289 1168.4294 624.3513 1457.2236 525.7914 843.5088 1066.1452 833.8132 845.5333 1320.4270 926.0285 562.3492 572.9400 607.1280 633.8167 249.1454 269.6084 872.2184 140.3945 285.8729 136.6397 455.4825 342.7017 88.2589 628.6448 76.3927 223.1984 175.9810 75.9312 263.9328 475.2976 260.6234 74.0752 346.1442 271.0434 305.7857 125.2191 375.6483 283.2753 409.1521 264.7712 57.0738 Adenosylcobalamin 341 75.9147 67.3985 223.5154 76.9138 ADP 136 48753748.4100 47260527.0200 44889710.0600 45295980.2200 41792746.8700 41574496.5800 49225365.8000 50756465.3700 49382394.2300 42375623.3200 49407291.3800 49492452.1400 47516144.6300 44963359.0400 45948424.7100 52146138.8400 54881899.5800 49466874.7900 41284989.8800 42654173.7500 44053155.6800 37911.0683 66819.7476 41801.5928 57986.1948 51313.6887 34755.7462 89140.7460 47531.5722 32952.4902 103565.6443 51421.0422 32265.7067 43829.7441 38444.5934 30669.7142 100287.8047 50592.1479 27367.5355 282760.2391 37356.0219 31390.8600 90637.1443 13368.5180 332589.7092 52948.9459 32995.2829 31310.5661 67939.5005 33837.3274 ADP 97 1669004.1190 2002105.0240 1792468.9140 1876853.1250 1715835.1970 1643442.3230 1737778.6970 1943699.8230 2005771.5290 1774105.6330 2022114.4060 1958509.6510 2045433.1470 1812901.4790 1868085.2350 2193010.5610 2189251.0970 2116222.7850 1666204.0990 1828712.8550 1680351.9420 2379.0224 1133.3156 689.2499 3910.8555 2284.4319 12388.4666 Alanine 30 992825.3853 901390.8476 943060.3279 868630.8645 892252.2272 1012814.0200 939205.4068 975527.5915 988197.2050 932935.4806 960782.1703 930428.4289 1030711.4580 918008.4561 937937.9297 1134155.3960 1086582.5050 1107792.1710 934218.1372 920040.4729 963846.5093 45933.9936 44215.1254 33425.7028 50539.8466 42876.6956 49138.5094 48442.4228 44825.9672 52388.4284 49381.4182 58375.1670 59663.3717 50493.2421 54122.5248 56255.6839 56563.0587 60345.0437 61223.1886 45031.7493 40324.3977 36434.5592 76479.4671 313.3037 1023.3450 6049.1189 8348.4513 4682.1922 19283.9238 18616.3010 Alanine 44 107353621.6000 106549052.3000 104560283.5000 82260994.5100 79019951.5700 83366481.1800 111188710.2000 108169001.1000 108025669.9000 101428871.1000 99927272.6700 96762346.7900 95151540.0100 89173968.2400 87682512.9000 114635022.4000 112581582.3000 106446096.9000 88753440.3700 82235608.2200 86360966.7400 16970566.9900 18316992.6400 17983681.8300 17440619.6300 16836792.0400 18073669.3500 18260757.3900 19016426.3300 20696413.4500 21855855.5600 21591579.0900 23243573.8300 19058503.3600 20179113.6800 18332346.3800 25385400.0000 24074522.7000 23994534.8900 15485195.0800 15153730.9500 14480709.1400 300705.4899 9827.3152 986269.8870 1065300.8660 1061230.9810 998687.9895 5691401.8060 6387106.1640 Alanine PAR POS 157076968.4000 143500783.2000 146855938.7000 118845223.1000 116575612.1000 125061536.2000 146436826.1000 153548384.6000 144829493.6000 140185472.3000 138137625.8000 144287853.6000 134205907.8000 133056775.6000 128267109.8000 153453964.9000 150604057.9000 148482682.1000 129719319.3000 127177227.5000 125819562.8000 19964665.3600 22436710.5700 22998163.3600 21694500.0700 21067659.8100 21656280.2900 23816108.7000 22646992.4100 24101073.1400 28288408.7300 24445380.9700 26964920.9400 22396001.1000 22447738.5400 22510090.5100 27843538.3000 28879361.1500 31051233.5200 17937281.2500 19782303.2900 16749035.4500 8602143.4180 119498.9412 1349211.9320 1417953.0910 1481356.0920 1460363.8450 7126305.7040 6997168.5130 Asparagine 87 47453424.7300 44203675.3100 42798767.6000 24040234.0700 23598589.1600 25714855.7000 46120802.6100 43261373.7700 44849015.3100 29126627.6700 29531386.1300 28889701.6000 32125033.6000 27221797.2600 28559425.3000 32123439.4100 28641920.4300 28339902.1900 34148880.4800 30900560.8000 31718887.9800 8277789.4530 7861861.5360 8134183.0150 9113021.1240 9150656.0570 7934414.8780 7485737.4440 8602898.1590 8948354.4750 9602535.4670 9129339.6250 9323925.2070 8454747.1100 8675575.4990 8610010.7400 8922593.3020 8510757.1240 9068295.1200 7616881.4290 7775256.3290 8470675.0230 6140.0019 5231.5192 4684495.2280 5386562.3350 5599494.8310 5452376.3710 1147957.9440 1180267.9260 ATP 136 93894412.5400 102295441.0000 101720338.7000 87573532.5200 89595116.4000 85184383.9900 98243574.1500 101401708.0000 102855439.9000 87096854.5700 90917154.5000 89860422.9500 93378003.8800 91453006.0500 85242700.5200 92551114.7900 97927871.7700 96342837.6700 79666405.8600 95274141.4600 92205067.3600 158193.4566 27549.7958 15732.7944 57793.6805 24078.7400 11203.9356 164407.7615 35285.1598 27436.7547 103611.0942 43491.5655 22089.2876 72402.4379 25355.9501 24076.5616 54773.3719 39488.7023 26022.3348 333163.5565 59232.7001 42614.0580 49403.5549 17841.2714 526505.0462 49176.2574 19475.5014 12290.0503 9830.1862 7753.9755 ATP 232 3036724.5300 3450209.4160 3307284.3490 2694604.4290 2901221.0690 2846968.8110 3200343.2690 3521468.1640 3398990.6560 2880875.6830 3172973.1240 2929090.1790 3131339.4950 3085733.9250 2767150.1150 3029314.7350 3269142.6330 3112644.7930 2382828.5440 3205812.8910 2835402.5070 143.0429 4464.7021 5610.4181 Beta-Alanine 30 314488.1405 256625.9099 287512.1919 193211.2686 202974.1345 215551.9893 278552.9655 267535.7634 287851.2669 292679.5259 283140.8877 273059.1706 236675.5387 220122.5509 245190.9484 322900.3834 325171.2537 279859.9948 239165.3275 251061.8525 199280.2903 5396.3374 5004.6828 2980.0046 4511.7115 3833.4916 4998.3771 5172.5022 6534.7046 3025.6454 6476.3490 2723.5520 8729.7931 5282.4644 7735.5239 2401.9733 9405.0174 5540.0263 4210.8609 2316.4149 3101.1765 4285.1554 76479.4671 1023.3450 116.4285 8348.4513 4682.1922 19283.9238 18616.3010 Biotin 227 14476608.7300 12557374.0400 13732764.3600 10119195.6700 9771559.1830 9736879.8590 14698211.8800 13575540.4100 14930607.6500 9765237.2790 8618851.1380 10498092.4700 9276482.9330 9982495.5480 10015605.3400 14513995.8200 11595973.4900 11978452.7800 11917571.0200 11014594.9000 10601554.8700 3249407.0830 4059157.5320 4026055.4310 3697447.3000 3858066.2310 3081112.9360 3077313.9070 4186016.9160 4037375.2250 3452793.8690 4063774.6500 4074686.0380 3719356.6600 3053813.6780 4319822.3600 2275100.7720 3640107.7780 3292957.4960 2919599.5060 3098372.7640 4079380.6710 36599.6162 25935.8338 2535150.0680 2914862.2530 2882300.6650 2774430.9610 88795.7646 64787.2967 Carnitine 102 12293829.0900 11532828.2200 11754520.6800 5722060.5240 6312401.3060 7075450.6820 10869296.3600 12805302.0900 12636093.8300 10946569.4300 9891103.6860 10101979.4100 9186205.1870 8704509.0810 8737701.1010 11609361.1100 10156782.7400 11271903.5800 7731400.0310 7950286.8680 7490429.5740 69858.2742 106244.5762 73915.3865 103481.6393 109719.0236 95660.9655 79887.3496 80932.5525 74441.1854 107475.3820 109514.0911 99900.6223 120006.1097 106331.7192 119828.7447 85771.6620 64763.2439 99826.4440 83798.3199 99825.5358 121400.4552 53756.6938 63626.8132 68485.9179 67306.2698 Carnitine 85 42366131.2400 41596664.4700 38876874.3300 20287851.5700 21120742.9200 25427114.2700 38102409.9200 39177133.9200 41163021.8200 38205711.7300 34098936.0000 33929363.6600 30890325.9100 28203607.5700 29698325.8500 38927737.7100 34889332.3100 36198037.0000 26730384.6900 26230674.3600 25050543.6700 304211.1681 334461.2287 325635.2369 396848.4638 422505.0688 460352.4062 317957.0442 333037.9771 326447.1336 358957.3140 341166.1408 401900.3548 382005.0613 443258.0905 441695.2467 289392.2476 349596.2449 343091.7486 429052.9543 461262.5515 460287.5243 1087.4614 5011.4431 237500.3363 251568.6293 238674.4127 242868.6769 1918.3854 1801.4069 Cerulenin 207 173601.5592 164774.5787 181422.1720 148117.3902 151412.3438 140049.2012 229128.5204 121828.4448 232744.6999 167186.1188 187355.1257 143893.2619 168001.6335 144750.9745 171431.2446 147420.6621 110744.5321 98798.3465 248006.8837 192200.7153 164333.2733 45790.4862 48154.4975 34547.7783 42813.3783 65245.0460 44057.3225 39069.7251 40162.3475 27748.8775 27200.1764 29078.0615 24473.9597 67271.8977 36830.7488 58738.1088 31675.8877 53836.5330 72728.9452 47195.4441 54667.1263 55143.9666 114058.9913 118447.8155 70726.8405 69647.1616 58011.4958 61615.2127 388926.6508 252934.4779 Cerulenin 89 2806744.5300 2392764.7480 2163108.2690 1847182.7030 1773938.8980 1700976.9540 2536778.7430 1776862.2100 2800631.9030 2026295.8100 2040221.0620 1801955.4140 2256971.7530 1743473.1820 1760731.6030 1436819.4000 1341224.8840 1538596.8140 2754228.9780 2403971.5010 1859314.4180 572293.7732 345199.9884 595539.0260 402019.0834 562839.6698 498603.9749 482102.1373 384590.0124 195127.0404 347137.8442 271234.9142 173085.9753 671491.6085 481500.2391 524063.4240 261736.2448 350600.7121 590338.7164 642197.8359 756720.4036 646909.9569 1089621.3290 1153755.3670 74840.0958 87899.1989 72542.8794 87993.9914 62420.9195 79997.9484 Choline 60 16463869.9000 16009706.9800 16311870.2400 17677878.3500 17918666.9200 20402663.9700 6967420.7200 17036210.2200 15798442.6900 14233736.4900 9460810.9070 14220124.7500 16581439.2400 16753881.0000 14488608.0300 14388738.7100 8360499.3670 14143574.0300 17747349.7400 17654442.4600 17734312.0800 516469.9055 543106.2417 471583.6477 620176.3931 628841.8300 659041.1257 521854.9075 523411.8730 530369.3870 831566.6683 775676.7877 995593.4406 663106.1781 606531.1160 516229.0759 1110047.1210 1193209.6860 931930.7392 439729.1702 395517.7843 435535.5020 1273.2633 1466.2708 13033162.9500 13635140.6800 13229015.2000 12959727.1300 851.6967 33540358.3300 Citraconic 113 109914.3885 73869.8620 100327.4090 131345.2650 122646.7135 94034.6600 106689.9215 86109.1765 96444.1880 152243.9085 41191.5970 128737.6675 121846.3370 127764.0460 164423.6900 115229.1210 90344.2900 119160.4695 64931.3960 103632.8550 73994.2735 4033.2495 3614.9455 5237.2175 7016.7485 3722.0060 5039.8031 8700.4060 2474.2980 2378.5200 3963.1720 4416.7020 2900.3190 2371.1700 2898.5830 4463.7350 14460.4370 4751.8895 4717.6145 4125.8605 4796.9085 4638.8580 123597.1970 137235.1450 3673.9780 2959.0855 3001.0150 2903.1560 1599.9760 2455.3565 Citrulline 113 40939.9087 32916.3107 31963.3478 19613.4749 20679.3667 25602.6750 33293.3147 35000.5543 37047.4975 20158.5678 23547.5715 20709.5979 25115.3053 26164.8133 29647.6109 28932.9210 26483.5659 25449.9287 28050.8962 22024.3205 25155.5316 12477.2914 15330.9631 16124.5372 12830.2876 17605.6853 14287.9256 12106.6098 12765.1862 17288.0394 19689.8837 18147.5103 14232.9359 16215.3058 14544.2029 15193.6804 17361.7178 18976.4649 17004.8133 16339.2192 15164.0848 12419.6231 1054.6889 443.7983 8067.1242 8649.1085 8264.8658 12093.3255 3501.1170 1679.2775 Citrulline 70 1264921.3740 1041742.6510 933978.3722 662938.3387 601384.8385 784589.7907 1096462.8140 1038329.0570 1109270.3540 657387.8843 803243.6999 689959.3579 850636.8791 743366.1736 688330.4483 900838.9300 791813.1913 810966.0019 940109.9570 827024.5538 851965.2703 375650.8103 492632.9094 453214.4018 400102.5044 430629.6813 561869.9802 389106.7241 422820.9465 451620.0080 414553.1863 398009.3875 446019.4862 360581.6494 469137.3132 501620.8495 426644.5828 478025.8173 442998.1399 501088.6244 450788.6249 523437.2297 11086.1033 8140.4876 220622.6636 258017.6059 333310.6102 313866.0554 1515.6617 29799.9765 Cyanocobalamin 147 3528.7104 4727.3741 2659.1340 2322.3947 5853.8743 6316.5330 7457.8075 4943.8694 1350.8051 3629.7344 4719.1723 6082.8902 3269.3254 4181.4246 4899.6217 5303.7096 3812.7078 5418.4620 6574.5661 5206.6166 6931.5308 7504.6084 6452.1749 2123.3960 5030.3688 5200.1425 7402.1686 3994.5258 7597.0411 4628.1805 4342.2408 4471.0913 6662.5694 5386.5020 4425.1330 2754.6998 6059.2345 5570.7270 3576.1234 4639.1020 2849.2928 7002.4366 320.1631 229.0858 5463.0888 5923.6110 7871.5283 6255.4770 1184019.7020 1072870.7160 Cyanocobalamin 457 110.5482 187.6258 7.5244 59.2318 75.3867 61.7455 34.4154 160.2440 93.0477 113.1123 203.1003 117.9791 153.4487 124.4069 104.2940 161.8128 101.5567 56.2063 59.2895 12.9213 51.4100 161.3684 170.8284 7.1650 180.3188 72.1655 110.0329 27.9488 445.8504 19.4439 225.9137 25.0644 295.9737 41.1050 443.6441 139836.8265 76037.6142 Cysteine 76 60339.4216 55613.4946 203759.2085 151491.3839 27227.6708 376495.7873 74009.2897 148614.0977 38927.1966 141402.2908 210203.6158 308100.0419 163427.0070 240412.9899 28489.9538 133750.6396 171915.2721 271467.1040 63686.9204 159389.1442 246369.5836 21652.3381 5321.1101 33606.6284 53897.6297 53500.4478 46332.6739 56632.0680 27187.9078 32270.1363 67970.6901 61981.2880 38565.5983 65479.4998 58429.2557 31935.5160 77871.6451 32495.7964 28821.2923 44147.7205 52708.6978 49272.5133 1458.6329 1317.7267 92401.9826 78672.2901 67697.9545 53657.6505 162187.5765 171339.2413 Cysteine PAR POS 500059.1520 431513.9642 478349.8094 544665.1196 224536.8016 901398.5799 402983.1735 139446.9121 517225.2593 244976.3205 643003.9920 633791.7246 512360.1192 221513.1249 69741.9295 475169.1979 472787.7089 886106.2259 603552.4621 468940.0265 32434.5793 319964.4448 265838.7331 147516.6630 248899.7374 262340.9596 260000.9012 197448.9544 247718.4994 189696.3899 253437.4427 312331.6037 260040.6845 339232.5259 235546.7277 331621.5014 295150.8927 110398.6370 175928.5385 230029.0791 473067.3116 296802.9675 30094.0198 6295.6361 442592.0400 408634.8957 402200.0029 379684.7746 1078176.9090 993345.3992 Cytidine 112 2971213.5290 2112956.3780 2163972.4830 4874376.6080 4639149.0090 5045939.0980 2428765.6130 2310857.9280 2426529.1270 3285819.3170 6422950.1400 3632317.9870 4096445.3160 3836106.5380 3978951.8520 3463470.3380 3727296.4770 3173460.9820 3564881.1290 4199181.5530 3954436.0920 271236.5549 251950.0319 250896.4247 496563.7589 663605.4694 606578.7456 215853.1136 302770.9141 284495.5176 306729.9087 341020.0825 381738.3535 380993.6182 413939.9097 398890.3965 479696.2655 523190.2919 521501.2309 477862.5852 658164.5904 588131.0042 1001.7410 1589.9308 135515.9735 141634.4863 156487.9365 158924.0139 36896.2570 Dimethylmalonate 101 3403.4062 2684.0130 356.5549 4557.1046 2235.1684 1749.6679 4936.9534 1164.4619 4297.9560 1757.8559 1933.7204 2502.9039 212.8272 3052.3466 2331.4241 1288.5887 1297.2485 1338.5817 2456.5399 1141.4447 3061.8267 2936.4939 1365.4208 2564.8400 3276.3721 1563.4341 2372.7891 1123.8866 895.8249 2355.1621 1345.1019 1335.8095 1757.1597 654.8628 3711.6194 649.0730 632.5481 213.8364 1269.0904 616.6346 1557.6705 2953.4519 693.6056 2006.7462 997.5424 2710.3444 3732.9291 1715.1536 19221.6427 8613.8396 Doxycycline 321 514.5881 1037.3397 526.2361 245.2406 497.4197 1039.6409 490.9718 523.6764 519.6921 263.0202 260.7492 518.3253 260.4141 517.0715 253.6509 515.6815 508.8997 254.2906 256.2931 754.1740 517.7818 775.5671 258.9986 260.5750 771.4916 257.6427 254.0868 506.6872 257.0600 1018.6115 255.5713 Ethanolamine 29 8628.9851 7510.8790 6963.0058 9211.9421 8162.7387 10022.6828 8505.3631 6588.2601 7926.7921 9819.7585 11181.4350 8509.8004 11040.9364 7483.7423 8812.5522 10536.2805 8562.9227 7936.0581 8358.8205 6677.7552 6103.4645 382.7850 382.3141 527.2664 539.2471 624.5032 299.2900 798.5334 504.5250 202.6703 223.9955 499.4971 536.8104 385.5857 432.4469 243.6477 259.0567 306.0863 653.1012 296.4482 348.1027 192.7976 482.0323 323.2755 92.9999 309.5217 370.4922 152.9238 503.2214 255.3747 Ethanolamine 44 207437.4390 188308.5290 181656.4518 223280.9865 198718.5141 241510.1340 254384.5551 182759.7977 201908.2878 234709.3438 285940.6157 221384.1863 272458.0325 222294.5601 205163.8550 247104.6165 219224.1307 231228.2144 235747.9603 192301.9440 158943.5248 30085.4067 24906.2021 16306.5826 6585.4775 16846.2785 9959.6784 15244.8906 15979.3892 8850.6998 15089.0011 9519.9678 7262.1490 17331.6929 17389.7811 6161.7531 7022.4058 7025.5257 12592.9098 31074.7746 7200.8868 2489.7396 9764.9910 10035.2796 5436.8274 8307.8043 5305.0327 14769.7772 23593.9189 9013.6416 Fasnall 218 906.1144 1126.3948 454.8094 742.1167 804.5586 1572.9071 730.9901 248.7098 916.0986 501.4039 475.5630 809.6461 682.7633 735.5908 256.2362 1868.5480 1298.4897 735.2712 734.6906 498.3661 1284.0623 691.7214 430.1421 719.4601 896.5845 1433.0888 1427.2558 1677.4634 1183.4501 446.9494 945.8078 1423.4409 1391.0051 731.0294 228.0883 1416.2895 246.8905 475.2229 426.0491 1210.9529 494.1107 479.9318 721.0571 441.8040 939.7294 1993.0623 500.1387 725.8830 431.5198 Folic 295 88484.5197 53525.6764 65298.3719 65669.7440 80418.5933 89905.2651 72608.5169 50912.1347 69676.0912 67563.4550 83704.2684 66113.7195 58254.5589 57635.1683 100644.0356 64584.6194 62293.1603 94369.8147 61479.5905 46712.6479 51155.3337 548711.6445 584181.6755 589804.8499 524219.4031 478188.3074 562717.8745 511385.7129 458156.4035 662774.3594 594349.2339 557363.9084 618883.6030 562427.8378 511718.2907 509489.6217 579309.5843 526970.7602 487168.4275 521776.0612 470005.4048 538306.3759 1212.3146 1486.4901 330678.4651 362420.5837 371114.1179 389653.4582 1727166.1320 1704170.7640 Formyl-CoA 428 12850.7048 15280.2243 11356.0659 9367.1578 7371.1131 3575.2654 8111.2178 10798.2143 10017.2828 5620.3287 7137.7199 5586.2760 10927.8992 11536.4748 6956.7767 6295.2105 9139.1915 8848.6488 7404.6375 9965.4180 11412.5422 109.4569 419.0175 602.9180 206.1935 968.1372 521.6497 631.4282 273.5745 585.8289 210.9860 410.0229 812.7082 511.9643 106.6480 215.9896 648.7451 559.2179 214.2680 620.3465 977.4744 525.0967 101.6816 494.1669 683.3903 107.2058 201.4888 GABA 87 11307894.2800 9776037.8180 9949419.7660 8694195.6390 7938245.5350 9325960.6380 11514353.4600 11226736.9800 11760593.3000 12977396.5800 10904858.9500 10485537.8500 8727115.4640 7699660.1840 8122360.4500 16838550.1500 15741748.3200 16235816.4800 10262119.1000 9481198.2670 9190260.0620 14821.3463 15310.6413 19144.5328 17146.5611 17604.9007 14863.9107 25181.9905 18340.9289 13009.2510 28308.3718 30315.7986 31680.1432 18807.4463 25732.9531 16929.5723 32251.1129 40160.6204 34694.8177 9920.9677 16849.6482 13334.7463 4095.7128 679.6748 6987.0898 2929.8409 3286.1033 2401.9992 7426.4021 4814.6429 Glutamine 130 61027.0660 60939.7262 62075.6318 55340.7069 61297.5412 66612.7675 57182.5327 54510.8765 68201.1854 41260.6966 44307.1511 53474.2641 66114.4685 80143.9251 59659.4157 44787.8339 46222.2057 51477.0597 94321.7415 68879.7920 82290.5408 27137.8394 32520.5167 24266.0355 43331.0834 39246.8332 41174.4434 26019.8120 29868.6247 37348.7517 42168.8886 37255.5516 41489.6330 38749.7214 40240.6285 34546.2082 33386.2421 49741.9805 28976.3574 37265.2498 41107.6700 45370.0236 2164.7312 87746.9775 70658.8253 86114.2644 72964.5500 109490.1147 118175.0587 Glutamine 84 40648275.3400 39202420.0000 40855517.6000 36836896.9300 35943381.0000 36956989.4700 42758560.0900 37306828.0400 37404263.1900 31190651.8100 34112485.4100 35126540.2500 38518952.8200 36356044.7200 37080834.0500 29606794.4600 28959221.2600 29802496.5100 47836213.4800 42240458.2400 43422175.1700 19396825.2400 21236851.3000 19028881.0400 32266260.6100 32873225.2100 29735075.7300 21193061.8800 21285847.4500 21297942.5900 28978248.3500 23664674.5200 25048153.4200 26956356.0300 26763388.1900 26951341.7600 23122250.7200 24700863.2500 21934901.3800 25824338.3000 25990017.2800 26635292.5600 12363.7442 12641.9231 41510072.1900 50259700.0500 47660804.6800 48589800.0100 71593964.2900 72445326.0400 Glycine PAR POS 27861145.1100 27762648.3600 26821637.5500 29668582.5400 28786836.0800 31116909.8000 28270916.2300 26972940.7700 26688443.7600 28053255.0100 27024871.0500 26855728.2300 28582698.7700 26786264.6200 26175767.2100 32778757.4800 32760186.9000 33787254.3900 28260139.4300 32442408.8300 29735906.8500 2468807.3140 2911397.4420 2351628.3140 3754884.8150 3864922.4940 3703523.6080 2434556.3350 2501537.0160 2369837.8090 3289353.1820 3256681.7640 3362988.8030 3275277.1670 3550942.4110 3323361.5670 3578057.5110 3434323.5690 3121083.1270 2839179.5880 3494829.0430 3175659.0990 79588.4325 21277.8832 2741264.7520 2860059.2300 2797651.2760 2858920.9130 4974045.4890 5280714.7930 GSH 290 12290643.6900 11430403.8600 12710859.3200 13049611.8700 13601454.4200 14368024.2900 11747383.2300 11776502.5100 12338674.4300 13344589.7900 11938587.8500 12696195.7900 13423137.8700 13370836.4800 12247701.7200 12151928.9700 10541110.1700 11725643.7200 12161762.2000 12483197.7100 14138434.3100 7820.1850 8162.8045 18405.6455 20284.3018 27484.7334 9023.9607 12803.3730 12106.6863 9605.9687 17944.6026 5611.1169 17773.9525 14797.2648 21258.1999 20134.0111 17666.0240 14970.0881 21095.5374 25805.6689 17872.6781 20283.5565 10373.8876 8480.7566 66948.1760 18453.8724 31797.3812 14794.7721 39684.2993 60476.1443 GSH 76 154851659.7000 144561146.7000 155905424.4000 158537158.0000 168399048.2000 172921894.2000 156428070.7000 151335257.5000 155006064.1000 166045918.7000 155066227.2000 156412994.9000 158547719.6000 161162966.2000 157829687.6000 148093288.4000 154113265.8000 151982664.7000 159250375.3000 149061073.6000 169654376.9000 235101.2129 34671.2696 42767.0866 115531.5207 48575.6452 31025.5710 171633.0253 22338.6901 27968.6930 85934.9163 69629.2688 35421.0389 96957.3096 46794.1712 26287.5238 80545.7087 21568.3449 17791.4643 261784.0933 47152.8735 63057.9718 49749.2012 24479.4829 770768.9834 63539.8137 63983.6488 55416.1699 16185.5822 58019.2214 GSK2194069 344 241.8306 605.4975 498.8203 471.6648 412.3736 431.8812 655.4352 494.9611 470.8325 233.7704 472.6871 201.6976 246.0210 202.0228 638.6301 490.9455 441.6814 403.4658 410.2517 242.3790 202.4927 Guanine 135 327749.2328 198990.3081 226760.9107 179465.6055 107150.2416 443085.3395 133086.0474 184164.1665 252409.1417 72589.2067 1178743.5840 86005.2546 80827.8296 89968.5201 114013.0169 61139.1584 51815.5904 70702.7282 408327.9355 810275.4750 753638.8014 57541.4651 59636.5419 57493.5015 137866.3274 159708.3144 159821.0381 65942.5067 56453.9405 58557.1277 67324.8313 73304.7194 76673.3371 93066.8787 89440.7561 96141.6412 73292.6726 91827.7436 87199.6151 115873.2512 168101.6910 148218.6267 241.9776 23.8332 3301.5650 626.1798 45.6728 945.6036 8591.9998 8156.5543 Guanosine 152 468541.6995 524519.8288 533568.9076 819881.0195 1015362.9450 1026490.9250 593173.2831 545752.9082 478476.6877 613745.9157 840849.7712 765592.8234 895002.3689 892785.2878 917076.8986 758918.2629 654258.9196 833559.9915 773091.5195 987579.3405 773969.4889 4019.2309 6589.9307 3204.4474 5397.6217 10059.3326 11135.5986 5601.4176 3796.4490 3406.6514 3261.3206 6224.3959 6704.7359 8485.7336 7677.0538 7392.2623 4952.7249 3808.1628 3901.0841 9179.5110 10916.2400 9357.5051 3063.7640 1222.1902 1619.5466 1968.7990 2801.5263 1403.8758 2960.0215 2530.4580 Histidine 110 POS 135341.3700 66496.6808 91835.4016 23344.1600 241585.7969 178193.2938 Histidine 83 1056190.7580 787721.7521 875803.5113 454407.6971 620671.9218 716236.1530 568573.0188 720180.0453 1122126.3160 486565.8414 634921.2754 842540.0723 444453.0696 608539.1939 829150.8105 548159.9728 700734.1335 889871.9697 750978.5236 630595.3219 814393.0621 1096956.0720 1165239.8420 1061205.9160 1279515.9710 1257428.4460 1269891.6510 978001.6958 1034605.4100 1109498.6580 1177693.8260 1227634.6550 1211911.6800 1199502.3600 1244132.9020 1121624.9590 1190492.2300 1202390.9250 1020946.7640 1097422.3580 1209470.8910 1191631.0480 4341.7970 6133.0578 1302474.1630 1432051.1320 1534040.7610 1401347.1720 1973197.8580 2301730.0560 Inosine 137 457491.1966 417041.3788 417561.1665 1002144.9780 1006865.4810 944275.8425 416906.1949 443866.9237 470102.2935 706923.8013 725579.0250 645896.5840 824188.6652 732272.9778 690903.1233 639420.7404 620964.1634 625314.1485 728595.6015 906675.7119 777857.8654 37486.4071 36867.5417 32460.9530 29067.4437 30994.7657 33820.8385 29079.9460 29908.4175 35000.7072 27437.8971 23127.4425 32943.5454 23713.4443 29879.9368 18369.9302 17146.7529 23486.8758 19527.6168 32899.1331 31175.5962 36961.1973 521.1094 139.4449 2499.6918 6857.9868 2568.6691 4542.7018 56126.1503 17686.4846 Isoleucine 69 47208012.2800 46451877.1600 46404023.8100 37758622.0600 36479993.3100 41855646.0600 47888158.5600 44970158.6800 45652045.6200 43163859.2200 45132221.1200 42251688.7400 39459138.3100 36506997.4000 39312793.9200 22022344.7600 42908661.4900 45313084.4500 38457973.5800 32640680.4500 38351181.2900 18160257.0700 17566657.3700 18287694.5300 21874742.9200 22742944.0300 23948822.1800 17525024.6100 16852173.9300 16600961.3600 24056866.9700 22494847.0000 21732414.0800 20082591.2400 20893784.6500 17756101.8400 21487139.8000 20212763.7600 21095017.6100 17895511.4600 17669494.1900 17871110.8100 1690.8682 4382.4193 34523325.9100 39162540.8000 40676333.1200 37411317.0500 46315383.0500 44024596.7300 Leucine 86 81095072.3300 20145353.5300 73605450.2600 25045753.5000 29562382.9700 70105039.0900 77848546.2300 72816119.0900 19431051.7400 22385707.5200 70642675.1500 64463934.1000 67830945.3700 18003028.6200 64564982.9800 23448957.3300 25311822.5200 26614703.3300 17716042.9500 21476913.2800 21142597.3800 10144915.3700 8201558.1360 7846735.0240 12608617.7100 13060372.5400 12736430.5800 7161028.0870 7418562.4680 10137381.4500 11571964.2100 11491662.3200 12318439.4400 10935523.9800 9977066.2840 9795189.3070 9958572.0570 12011646.6100 10105278.2300 8517525.3540 9416498.4110 7349407.2230 537.5511 923.6481 17982506.0300 19917945.8500 21460061.1900 23161554.1600 29139193.0100 22138981.9600 Lysine 84 7813488.0990 6715953.1370 7082236.1760 8309357.1780 8010506.8180 6448269.1360 7522714.7420 6705903.5210 7079221.4240 7851859.9700 8194574.3210 7251913.1080 8485072.3180 7089844.9850 6389857.1490 9364195.3360 8021056.9630 9194404.5240 9064386.1990 9186175.1000 9183518.4070 4718700.0160 4596465.3140 4762245.2760 7635906.9150 7797071.4130 8415420.4080 4520967.9610 4281078.9700 4745200.8700 6916026.4250 6738690.7500 7155287.7910 7331075.3970 7130890.1500 6594940.5780 5826717.0930 5721563.3810 6143088.2230 5778743.9400 5708541.2930 6459150.9030 187183.6567 79887.4777 10623651.7600 10562511.8700 10956278.3300 11856255.1300 65720425.3300 42279553.0400 Malonyl-CoA 303 108849.6537 112529.7017 119952.7994 102543.4468 116854.1402 107051.8189 107348.0552 115374.2048 116787.9486 111063.3599 103840.1062 97445.1966 111204.4175 119459.4455 124335.7290 111747.2338 104763.7503 93818.4719 101248.8584 113618.4986 113507.6641 164.1364 261.8113 797.3869 317.1886 445.3945 40.0110 170.2147 443.9868 676.0373 271.9888 610.3330 80.5593 172.9673 393.4707 252.1269 390.6819 82.4128 73.3778 345.4115 376.2164 123.0889 34.1803 220.6332 200.5969 610.5891 41.1998 232.7953 114.5841 Malonyl-CoA 428 98795.7874 93482.2446 85549.1100 94191.8379 87493.8629 81240.5740 91169.1592 93667.4363 101166.4782 88766.4394 93062.6965 83001.0177 94207.3120 93632.5844 100818.3457 92909.5840 90028.3457 82942.5415 73355.8645 101917.8257 89720.9265 149.0766 308.9980 78.6980 81.7983 200.4263 543.3878 41.4580 120.5944 37.5831 237.4537 37.8994 155.6505 44.1106 37.7816 234.3370 Methionine 104 45327220.9500 35889784.9800 40573374.1700 46035183.8500 44986425.4100 50591736.6800 45315067.0800 40662771.2100 38348600.1200 45959268.7200 47826696.6000 49036365.4700 49641817.8800 46728640.9900 45854098.6500 51746735.1600 47906520.3800 46729898.2000 48683545.1900 46468159.7500 44800234.2700 12151956.9200 12069004.7700 11126524.0400 23009685.6000 24027189.0800 23037203.2400 10682102.8900 11994105.1100 11093463.1400 17532701.3400 19262828.9500 17472062.2300 19972116.9400 20665441.9700 18955647.6000 17352141.1100 19553126.9200 16686754.7400 16211532.2600 17655068.3000 19538430.5800 2309.1854 15024.5374 35235817.5700 34532617.3500 41323003.9600 38457981.5000 47821609.5900 51281900.5000 Methionine 61 17457640.5200 16385872.5600 17735965.0400 18772517.0300 18989667.0500 19514810.5500 17760550.1200 17102673.0400 17260949.6200 19311224.9500 19708652.9100 20208891.7800 20469096.5200 19017069.3500 20117772.3800 21261093.9700 18991780.1200 20289158.5900 19549523.4400 19152055.6200 19228753.8600 4942786.4930 5002482.5740 4703781.2830 9030822.9310 9626983.9820 10386898.9700 4209200.8660 5089754.0500 4821175.5360 7940506.5760 8286428.9780 8219586.2090 7834550.7530 8348638.3490 7146547.9700 7503038.5290 7478688.3660 6837657.6350 6751869.0270 7982347.8900 7471881.8040 605.5802 2860.4998 14680130.7700 15294526.6900 17279964.9400 17816534.8900 21703232.2600 21775238.3400 Methotrexate 134 407.0957 431.8600 197.2432 66.9895 385.3867 362.7079 546.8690 321.1754 344.7300 391.9067 185.3045 175.9912 364.3272 211.4299 176.5888 179.9436 178.8052 177.0743 168.3166 185.8555 174.0065 720.8346 Methotrexate 308 1670.0297 2509.5832 1128.2286 1486.8330 2669.3087 964.9117 804.2179 1788.4488 953.2173 766.8232 1187.4332 3249.2401 1916.1708 448.0551 768.7968 821.2187 1188.2800 714.4162 1359.4564 3652.2285 793.9144 711.3050 859.3974 891.9285 834.2620 890.4151 519.2786 941.9412 1501.7033 977.4568 557.2894 706.7519 894.5911 1617.4553 1668.3170 894.7545 1417.5166 1388.1175 1238.2261 1425.2727 869.4902 926.4688 178.4666 701.0966 893.6468 1613.2417 1595.1452 1928.5182 695.7179 898.0017 Methylcobalamin 147 1056.3392 928.7236 1269.3377 1269.4022 1301.9970 982.9686 1076.7255 327.4551 532.0814 971.9903 1377.6479 435.3303 667.8444 973.0063 825.0804 1085.9050 824.6368 864.4636 725.6489 809.1749 1180.8372 94.3745 134.3250 66.5342 36.5471 224.4204 46.6292 55.0424 147.8190 110.6512 30.0337 93.1840 47.6761 45.3179 122.9770 95.1190 49.2304 80.1148 70.7507 10.1727 110.4870 66.5621 212.0936 84.0331 42.2101 101.4038 101.4804 89.3827 304.1635 139.5939 Methylcobalamin 636 Myristoyl-CoA 428 155590.0811 149902.2704 171030.4503 57428.7704 108676.8799 98211.0151 139436.4925 165152.8811 151263.7533 150279.2973 131462.3474 151439.8677 117338.4612 128332.4742 106453.9508 186320.6728 151557.7877 163588.8363 106724.5112 136238.5467 141572.5683 102.5547 107.6108 105.5551 103.4103 103.3760 102.0018 103.7126 101.2108 101.3558 103.3262 104.9401 654.0103 203.4529 NAD+ 428 47955500.8000 46516079.6000 48209456.3700 41393144.9800 44339125.2500 38454592.5100 52265896.0100 48297245.8100 46374430.3800 46869869.9600 42803243.7400 43154929.8800 46962856.7500 42747106.3600 42968388.7500 46458285.8100 41462793.0100 42843557.8100 48584084.1000 45854736.0400 48203499.9200 5212.8288 2532.5480 600.8459 2059.9835 734.4721 106.6830 2420.6778 201.4761 420.2121 1301.0503 496.6747 1955.5590 2231.9799 1328.2866 1229.6041 3176.6389 1030.5185 320.7975 8461.8270 1601.4710 3030.0221 307.1960 8746.7263 1147.7688 205.1411 169.9635 194.4086 NAD+ 524 39649695.5600 36132159.2200 35097164.7600 35081026.9200 35592031.3900 30943624.8700 37004222.4000 40036268.1200 38155820.3400 34838881.5000 34455963.1600 31619053.8200 36382325.5600 32511922.9900 33325587.8200 36278705.9100 33361367.5000 32907055.6600 34974402.1800 37206369.2500 39365412.1400 5197.1265 3957.2331 1527.3100 2413.5240 1144.2660 1332.9663 4280.0392 2659.7300 1195.0480 2994.1296 985.8824 2774.0355 2211.4422 1857.9021 4575.4998 4731.9606 1725.8009 2395.1454 7726.3964 4706.4258 1402.5988 445.2168 494.2985 6658.5722 2422.4842 959.8234 711.5532 2475.8630 767.1984 NADH 348 762478.9749 769419.1235 585653.6192 762025.1247 708200.4980 717479.6204 689560.8857 674180.9128 783539.5366 706119.5698 771492.6033 792601.9613 839148.7318 708253.3815 787711.1204 804705.3583 630101.7009 788061.9667 646268.6710 637157.6890 658014.9131 209.2849 95.9345 199.3827 201.1786 NADH 649 1581713.1320 1622802.1980 1327639.6640 1734569.2610 1597512.5990 1642827.0810 1437224.3530 1538804.2150 1730467.7050 1535954.3990 1352193.7340 1713773.3180 1893253.0180 1475544.7600 1707129.7650 1772744.3600 1606665.2620 1913405.1920 1268905.8370 1504724.7920 1489482.3870 482.1717 374.7388 284.1030 497.7358 279.7451 385.6424 315.4950 715.6684 367.4774 656.5831 262.5782 103.4102 751.6899 703.5854 309.6024 698.6488 478.6314 648.3447 515.5590 248.3865 333.3994 815.2531 540.4272 312.9115 205.5150 780.8145 201.9081 595.0316 94.1749 Niaciamide 106 124007.5611 111383.1673 108139.2655 73008.9414 65442.5499 98156.3021 121008.9780 90454.4971 114056.3544 80913.2629 122275.3673 95064.4533 87332.5562 90513.1039 75378.8175 121733.4963 98159.3794 96975.0246 131579.6117 110683.2772 118530.4680 248221.6656 440.5177 217338.4261 175513.6480 190630.9027 162029.0221 245828.1998 212071.5425 222863.3623 199283.8279 92.5824 187400.9315 179.8872 163169.6506 815.4152 208628.7757 202195.6400 209084.7853 183.2667 195769.9177 183988.7088 657.7316 1521.6727 227424.4685 210333.4162 244890.5326 224455.0117 264.6021 515509.3282 Niaciamide 80 9825427.6400 7816759.1380 7819276.5930 4837950.1360 4761786.5830 6564827.0610 8526981.2760 7299650.0750 7680797.4660 7138107.1860 8432467.9560 6531207.5560 6737241.5790 5824072.1690 5455213.4260 7914993.0890 6503214.4090 8118928.2410 7505805.4800 8253753.6230 7464654.5770 16221955.4600 13229002.7100 15126452.3200 11489754.6000 10579054.5400 10043675.3800 14044961.7400 16004743.6000 14021301.2700 13712284.5300 13382282.7300 11133880.0600 10828343.7800 11698395.2700 10579457.3700 13216590.2700 11504637.4400 13584453.6900 11031029.4700 11772851.1300 10871088.0200 32218.2174 29845.4973 14766211.0900 16823400.2200 14859780.6300 15406632.3600 29626623.4700 26085772.3900 O-Acetyl-L-carnitine 145 4670372.8250 4388302.3280 4402297.0410 3472828.0640 3406694.9170 3549459.6480 4938529.2370 4758113.4030 5018296.9470 3866301.0970 3868527.3130 4061506.5870 4097938.6820 3834104.8820 3642734.4570 5366187.0130 5105077.4230 5496857.8840 2678916.7340 2590135.1260 2724673.8950 60076.7409 59550.1846 71106.9463 68784.0995 70702.8741 83100.6986 57169.3942 66880.5946 51925.8898 68617.3985 66226.9407 61694.6990 60998.7626 75828.8565 80560.6216 62244.7218 55684.3662 71719.6772 63948.3566 71418.3908 75154.8966 221.4641 31.6818 2291.9100 1340.9887 O-Acetyl-L-carnitine 85 187561671.7000 180228178.8000 182630238.5000 158715251.2000 148764085.6000 162306560.4000 199696193.4000 203151658.9000 203250981.7000 165858022.0000 165734775.6000 174727711.0000 183026097.3000 173848160.0000 165781650.7000 207463859.8000 199127585.2000 214425661.8000 133089746.6000 125781729.3000 131725554.9000 3376522.3350 3451550.1010 3805753.8910 4395904.9260 4350505.2270 4736902.5380 3231920.7240 3607255.6100 3570386.7660 3928971.0340 3947026.5420 4089668.8600 3894385.0110 4332153.2300 5080184.6340 3506079.4670 3963716.5750 3798122.4410 4477110.8420 4929282.8860 4886325.3970 1729.9792 1154.3434 27569.8389 26228.0850 23794.7390 27755.8181 2189.3196 1084.5387 O-Acyl(17:1)-L-carnitine 85 108680.8929 105587.3197 108644.2954 54689.5244 65198.4734 63626.7194 108742.3999 110588.5011 103907.0738 64287.9100 62951.0709 70436.3128 66122.3951 66596.3085 64303.8316 60037.4579 58370.4121 56187.8127 62765.1906 61709.3018 64810.4116 1995.6361 1980.9454 3013.3438 1864.9135 3302.8946 3091.0054 368.2611 1763.4846 1453.8843 600.1315 2219.5227 1055.9812 1311.1298 451.4839 2499.6603 1191.3169 2466.8477 1402.0225 938.3048 1297.0313 2812.1045 4448.6898 451.7237 1067.7842 2233.3417 1057.9783 493.6844 1138.2710 780.9499 O-Butyryl-L-carnitine 85 109553714.4000 97694171.3600 96262003.3000 51568196.9800 51207595.6900 52614457.0400 110213381.1000 99876972.0100 100027850.7000 85328574.5900 83787307.7100 78407189.4600 73767135.3400 69573450.1800 70956475.7200 95328304.8600 86117780.5900 88377514.1200 50030098.8300 48040965.1500 46691624.3000 1406533.4160 1613184.0090 1645158.5470 2593013.4920 2440314.5330 2416949.7120 1734119.9170 1404157.0930 1712086.1650 1329653.0640 1500207.8910 1364086.3480 1933694.9970 1824547.1600 2374988.4380 1156738.0460 1325907.5950 1325562.0190 2660452.5050 3186950.4640 2921012.9840 36438.8314 51499.7358 160624.6843 160442.5564 160174.5400 162966.8955 1663.5095 2516.3717 O-Caproyl-L-carnitine 85 4674080.7640 3974328.6630 3813922.8650 1894238.1000 1764865.2410 1841579.2330 4140398.8290 3629878.0790 3840732.4140 2615238.3650 2571359.9180 2571064.5110 2367805.3250 2161077.5090 2230534.4850 3200556.1180 2825178.3530 3107331.4710 2397973.5280 1980720.9720 2018765.9560 488588.9067 514401.4620 492695.2802 398585.6396 459853.5964 440229.5869 394000.7413 486083.3979 424577.1854 387273.9589 390318.2217 413824.3462 436523.6418 482878.9380 432753.1015 365416.4759 526064.9459 524793.3453 442182.3231 560984.6847 477826.7092 41468.6462 55271.0586 266647.4789 307063.6412 362747.8574 317692.0379 11851.6910 5760.5834 O-Capryl-L-carnitine 85 461812.1470 351811.6340 348904.2693 141759.3014 135228.0853 148795.8615 388908.5368 312146.8103 335529.7645 223946.2678 205271.3157 191334.2391 175637.0496 169358.6154 164654.4411 285288.9015 246163.9002 242761.8130 205370.3734 187677.1518 202464.1450 59286.8719 59428.3897 57539.2817 47634.1563 49213.6208 51550.4218 53127.1655 51625.3242 52294.1571 31213.4627 30105.4652 34359.7133 54017.1241 53053.6336 44298.1751 27853.5947 26102.3534 30486.2059 59855.4461 79649.6577 69082.2479 2854.2005 2072.0397 24397.6661 24822.3325 24062.5983 12420.7390 3761.2488 8586.8354 O-Caprylyl-L-carnitine 85 511389.9342 513569.2095 514111.7686 180327.0011 163706.2599 223676.5426 531588.6380 389469.7657 344706.0150 277551.4108 287524.2742 228835.7029 292117.4270 287744.3625 307304.6803 326387.2179 295612.4904 378342.1385 293141.1330 268916.8400 154897.8037 50074.9060 57994.3895 61828.6700 38502.9315 50204.9849 57939.0790 65456.9774 53991.7975 42807.8850 33508.9265 33791.1010 31284.9325 45486.4920 34550.6070 52689.5405 34635.0470 24716.1640 28903.1255 76961.3464 61414.9315 75556.7200 3160.0890 5813.6475 133467.4170 148921.5425 148645.5092 156124.9990 46143.9169 76619.0015 O-Enanthyl-L-carnitine 85 800075.6542 1347981.4020 662217.3701 749797.5596 752751.9185 494320.5175 918340.9720 216812.8712 1687245.3050 401124.0288 507723.6530 339205.3288 305523.8039 729929.8100 1499682.9980 1237344.6610 1275616.0720 367034.7028 1486374.1600 584731.3434 347573.5068 121727.8789 167514.4048 329464.3643 300138.1908 99530.0805 248457.3641 157083.2298 253877.9147 366481.6195 125361.3000 131625.0006 184677.8636 228837.5157 315033.8862 309983.7192 222636.8790 238471.2438 238850.9331 314810.4189 253802.3540 366251.0363 834252.0840 1422143.6790 10255.5166 6950.9049 7383.5495 6084.6129 7098.2931 2123.7012 O-Erucioyl-L-carnitine 85 187243.2384 165520.4377 162241.6336 186134.6620 231642.9414 227569.2551 156495.3016 179089.0638 166406.6283 179602.6431 151777.3101 151893.8556 178183.9436 190101.9991 190556.6784 139249.5212 136796.7559 151814.7651 197268.0550 232675.8510 236601.8014 5544.5119 341.5788 6636.9406 4560.7486 9277.8296 10378.9001 3116.0580 3476.9707 1392.2183 5084.6746 8250.8215 5062.8192 6937.2556 6399.8997 6337.2230 3086.7955 1792.7412 4888.3354 2740.8758 7961.8215 7243.8658 514.7665 921.1155 4196.0792 5041.9688 6872.5767 6032.3267 1432.6499 502.8887 O-Formyl-L-carnitine 145 26084.3954 21437.2478 25063.7924 30132.8888 30021.0677 29565.4340 30060.7513 25430.0799 24725.7374 34536.1477 28935.7039 26905.3059 28576.0048 33108.7359 28260.4562 34602.7128 33744.8919 34454.3161 27653.5650 27060.4079 27605.2025 5903.9386 5014.9873 8093.8555 11996.4246 10353.2528 15190.4316 6661.2824 6049.8808 6550.1336 8392.4331 12286.4377 13556.1540 11074.6613 10712.7752 12544.6137 9492.8612 10167.5318 8160.6976 8301.2708 8071.4065 9714.7249 2938.0617 688.5311 12604.7291 19040.3780 16240.7464 19011.7524 34429.6222 38970.4148 O-Lauroleoyl-L-carnitine 85 289680.6247 255616.9567 278689.4291 95297.4565 91321.0390 101034.5645 244018.8196 247911.4914 227120.3421 137353.7980 152140.6273 119160.2015 154851.0273 110222.5583 103659.1423 129097.6810 141413.6452 121050.4059 119315.8923 95595.4469 102844.1926 14222.3402 16220.6664 11210.7269 12510.9589 14010.2371 11888.1645 14673.1827 12591.8122 11359.0100 6174.1536 14990.4151 5211.9897 9817.9340 10487.0717 13792.9440 6132.8656 4796.4594 7025.7327 18157.0402 19860.4081 19116.1479 3664.6294 900.3017 3462.6742 6671.0110 4594.7266 7958.5920 2148.9760 1292.8437 O-Lauroyl-L-carnitine 85 729648.6324 628479.4193 603954.1149 273111.8691 221903.1532 242032.9460 741030.7892 637350.8680 563813.1098 426004.8874 326093.2180 365489.6960 330195.0073 341308.4300 335179.1109 538688.3478 370303.3681 381239.6364 381194.9919 272703.7822 284399.6176 12205.1311 13686.5647 11742.7863 14899.5489 14723.8132 17015.2813 13719.1416 13498.0700 13124.9469 8513.0611 10180.5422 9316.6594 11491.2043 12713.7628 16947.8028 8281.4796 8361.5511 7348.0295 14475.7581 20406.9412 18539.4920 841.3742 1189.3202 6884.2553 8191.2159 7600.5456 6613.4330 1623.5794 935.5639 O-Margaroyl-L-carnitine 85 356811.7984 338119.8885 318611.0449 192784.3306 180534.2073 218166.7977 323935.9161 343419.2303 332635.6923 185739.9780 172506.4313 197251.1333 212148.0759 199309.9563 212783.8688 182267.5792 167174.9848 161415.4246 206297.5327 203395.7127 216266.9389 2594.9063 1192.7710 2510.9136 2754.7011 1004.9289 5208.3647 3116.6497 5722.9788 1440.7540 282.0881 3347.8704 3475.5679 1591.3803 5358.7492 4441.7289 5478.2356 4140.8501 4168.4074 6888.5565 3977.1786 5511.6398 818.7841 586.5289 1122.8156 2570.0940 1770.3380 6536.0975 1470.5597 360.7359 O-Myristoleoyl-L-carnitine 85 1357135.3490 1348508.2380 1351329.3420 359171.7688 331759.1946 391998.2612 1182150.2610 1203137.3100 1023119.7320 502343.1261 436054.4628 409620.8520 526794.5665 397585.9583 454526.0696 464527.4247 424459.7603 368582.1524 510036.9350 437333.0769 402388.7071 16417.1832 15138.9191 14130.8134 20019.7956 15253.9433 20057.3931 16693.4548 16609.1450 16290.1395 12324.4650 8205.5557 15143.3555 15429.8249 17025.8793 8191.5923 6719.8501 6548.6848 4559.9820 17740.8198 20911.1999 21348.6686 2064.8680 545.6390 9322.9464 11835.5627 17529.7973 18165.3203 3245.5809 2388.0483 O-Myristoyl-L-carnitine 85 4080091.7920 4033398.6370 3777133.8390 1948880.3760 1969881.9130 2082334.7240 4183480.9100 3877742.0600 4053359.5170 3111190.5830 2474136.5010 2658082.2190 2452718.9720 2287905.8730 2213487.8200 3403819.6230 3307677.4870 3396782.1340 2398619.2390 2130169.8500 2149456.2160 14620.9029 16643.9816 15435.4288 22254.6334 21000.0137 23448.2300 16395.5115 20893.6492 16100.5241 16363.3476 18052.6317 19739.5121 19137.7218 17661.2482 22781.1817 18463.8755 20095.1423 19637.7080 18148.1439 18184.2993 18690.9275 1718.4393 716.5975 8777.1563 11540.6746 11252.2593 9325.3567 1077.2506 1639.1760 O-Oleoyl-L-carnitine 85 3721207.6520 3737581.3330 3938988.7800 2181880.5830 2246357.2360 2400538.6110 3648648.5350 3916986.1280 3579724.8380 2633228.6150 2548964.0240 2428825.3300 2575371.8030 2328424.1070 2269713.0090 2625520.4160 2455091.7390 2586182.3520 2433327.8000 2284240.4810 2312803.3640 13656.7301 13650.9335 15135.7639 16220.2479 29118.5154 17084.2244 14822.5577 7180.0293 13556.5425 16548.5752 21291.2088 9620.3056 20348.1417 20343.1908 18980.5258 13191.7505 11546.2708 13243.3402 24299.1395 23822.5420 22965.1886 1433.3836 623.6061 19965.4965 21446.5781 23068.6306 23566.6778 635.4587 1036.1229 O-Palmitoleoyl-L-carnitine 85 2465706.2440 2509388.7480 2663494.2770 1117454.7190 1136903.6720 1248730.5840 2536777.9710 2733219.9790 2609839.5550 1647504.9150 1711098.8060 1695843.3200 1574942.0420 1407119.2780 1410724.1470 1641641.2150 1545990.4390 1635996.1780 1300696.3210 1119096.2130 1080114.3210 7888.7410 14251.7100 11695.5502 18216.1447 17175.5903 17442.5396 13177.1575 9156.0526 10625.9439 7700.3499 11862.3107 6466.8765 8144.1967 11562.6381 13475.6915 15745.2982 12128.2910 12817.8131 8121.8932 13837.9332 16577.7975 1003.4529 609.7191 12583.5264 9636.7399 11721.4041 13525.3901 356.9849 408.8233 O-Palmitoyl-L-carnitine 85 9966165.0950 9379804.4680 8982604.1640 6536744.4800 6679879.5000 6862571.7350 9604830.1670 9562151.3450 8844052.5890 7003862.1820 6675091.8550 6721281.1910 7072253.0910 6916576.8010 6541899.8360 7756920.9140 7425984.3030 7390198.2810 6196795.0010 5885204.5400 6523907.9650 43505.2209 45028.8656 44618.5803 71359.2953 39002.7113 81021.3457 53211.0697 48962.3952 47056.2155 57498.8345 66534.2339 73386.7053 63390.3758 62110.5564 64410.8694 69953.7478 65706.6957 59395.7251 61057.0326 75575.7773 72441.1794 565.9845 1567.7362 18183.0755 11176.2870 17319.8909 23509.2679 3147.3877 2630.0330 O-Paullinoyl-L-carnitine 85 217399.6073 207589.4023 199446.7509 210197.3839 215769.6455 239429.8925 208502.5720 214945.3112 180532.3986 200419.2010 209839.6362 185758.7637 213839.2210 231432.5542 227114.2446 213637.6304 193432.9790 207589.5614 218173.3475 213501.7749 230139.1868 1296.0201 2107.9487 1799.5495 2658.7674 4788.8178 4388.4973 2056.1217 1732.0228 3057.5530 2869.5931 5124.8640 2150.2653 2269.8149 5667.2639 4570.1187 3020.5548 2693.9973 5651.0093 1599.1072 3182.5765 4829.9543 707.5653 303.8419 5031.6992 5500.6541 5480.0937 8835.1318 366.6392 351.7923 O-Pelargonyl-L-carnitine 85 63012.2203 49135.8185 43179.5938 29360.4962 26680.8956 29387.6778 47310.4624 42519.1886 46912.7071 45734.0944 38183.8183 36725.0754 35218.1316 28489.2717 29040.1536 66968.2312 45685.4768 48613.5830 40078.4510 40284.5143 45822.9864 13562.8087 10073.6996 9834.2121 8657.2580 11110.1324 15023.8415 11722.3335 11051.1298 13745.1586 9574.9384 7483.5845 7286.8760 12081.4745 14709.3162 10984.8696 3332.6841 9337.1472 10389.6106 13240.7021 24301.8013 10435.0414 5690.0667 970.9017 15199.6951 16228.9448 14046.5856 12842.8162 8973.2147 7503.8247 O-Pentadecyloyl-L-carnitine 85 305523.0385 285730.0631 279036.0303 145252.5291 158099.2587 176218.6422 254506.6123 286174.7226 269876.4793 195708.7558 178581.9740 174988.9407 190964.2491 175394.3364 182059.3494 202857.8524 185436.1550 185011.4091 168024.1930 152912.9060 165139.7771 2962.9492 2760.5887 1679.0871 2841.6409 1424.4814 2898.0962 3221.5693 2661.2707 2154.3804 1717.9531 2639.7561 1620.1255 4165.3572 3146.6521 2731.9698 1497.7184 5411.4135 2018.3308 1559.6771 4375.1860 4153.1838 2224.4175 1003.6205 3769.3363 5321.4950 6515.9433 2740.2687 1268.3029 338.5080 O-Propionyl-L-carnitine 85 92325008.6000 91053432.5800 66320974.9500 44504596.2100 47131990.2000 49552847.0800 86033617.8300 89909216.7300 86231656.3500 86597813.4100 75255968.9400 58495240.4700 66732269.1500 65909990.3700 56185084.6200 104174338.9000 116650353.6000 117494009.4000 67518604.1000 71860322.6400 58334625.0200 367926.6688 384344.4504 374517.1763 597067.8026 623358.7182 556478.8148 352273.9871 337791.3693 365558.0697 410805.0678 492155.1002 381245.6432 460845.9031 544820.8468 584537.4629 333972.9361 369296.1066 352180.9104 612052.0669 645257.2143 751262.2145 1690.5582 665.4864 67420.6365 80556.0393 74903.5584 88166.4679 6568.5271 2227.4864 Ornithine 70 50362987.0100 45128190.4400 43310798.5800 19134880.0500 18626451.6400 14416576.3200 49293907.7500 45457755.1000 46330392.1100 29125131.3300 27755407.9700 23414331.2800 29367026.2800 21614400.4600 17087703.6800 41036786.4600 34200551.2900 35587139.9500 30356617.7000 27723489.5900 27374767.6700 15067305.0200 14293889.6500 17447918.3400 11282113.5000 12720504.9900 14738881.0100 16262398.9700 15085051.4000 17782794.4400 12005207.2500 12903070.0300 14778470.0000 12214042.3100 13235527.1300 14714380.7300 12427842.9200 13372905.0800 16317398.4700 13461150.0000 13171145.3000 15499354.7300 70524.5711 108953.4724 60492972.1700 61308794.9600 65579120.5000 69714301.8500 55839.0854 232632.6917 O-Stearoyl-L-carnitine 85 1500440.0530 1495189.9060 1306120.9830 966701.6363 1176371.7840 1158879.7580 1230467.4700 1318339.8050 1185674.2580 953330.4759 896470.7303 899257.0720 1005606.5350 1063747.4680 1007633.4520 878443.6188 809014.5417 867363.9659 1101951.4890 1215898.6430 1300806.3390 5002.8073 3997.9922 6111.0917 15580.3343 11221.6719 16890.7306 10021.6608 3244.0128 9654.3265 3576.7703 8892.7150 11144.5968 13467.0656 5897.9318 13158.9890 12989.2601 6643.1158 7156.2820 13284.8554 11935.5101 4594.5906 1252.3959 502.2042 6535.0077 10985.4122 18231.1819 9413.2927 982.0988 381.6810 O-Tridecyloyl-L-carnitine 85 93761.4951 94905.6722 85184.0194 45929.2439 47231.2739 44689.9014 85593.2302 106919.3218 97962.5719 64508.4073 59445.1227 65380.4166 66477.1306 49021.8412 65482.4886 71337.4684 53834.1864 57617.2451 53236.5964 48415.8987 54201.9302 14514.3019 25309.8906 6718.4785 26499.2948 10889.3726 12356.8161 9847.2113 5508.1976 9723.8040 3631.9652 18443.5374 6669.8092 8462.7144 8880.4160 7209.1015 4428.8812 5909.0145 6402.6501 15719.3958 5551.9833 7626.9923 2267.3954 1041.6982 4806.7182 3288.9474 8474.7768 6031.3869 1682.5737 641.9208 O-Undecyloyl-L-carnitine 85 47234.0227 55407.9797 49391.1356 32175.6096 26709.5139 37236.6432 49290.7911 42777.6800 41377.9564 37446.3318 29302.0642 39965.8951 37717.5333 28684.2110 30230.3711 41863.4782 41694.0431 43564.1026 39007.1980 33868.7446 37985.5008 13297.8341 15359.4517 16038.2790 9656.5020 6774.5510 10016.9535 10517.6724 11489.0360 10241.3058 7404.5738 6604.2690 3523.6954 8361.2784 9028.4123 13719.2390 7690.6039 8794.5208 7304.0629 8452.8131 9274.0622 11755.5605 2677.4447 1775.4527 2968.5247 2590.1112 3890.5840 3081.2550 699.8960 829.2720 O-Valeryl-L-carnitine 85 69905925.3800 62386895.4800 63378477.7200 45223650.6000 47092269.8900 46275090.9200 64916594.7900 63324958.0500 66013806.6600 59042224.3700 57222009.0600 52503322.9800 53562769.1200 50102745.5900 50438516.5200 66795319.5400 57741675.4700 61547876.6400 45257144.2700 42803660.4300 41652115.7900 921649.0602 1134458.5800 1154188.2990 1052417.7140 1090764.6380 1053597.8850 928275.5841 1090235.0890 1227268.7870 920393.1294 882472.1539 960542.8921 1010576.0610 1133599.6610 1241515.5710 951320.6116 974460.3679 877242.1561 1255279.2450 1309713.3880 1455354.8860 2361746.6050 3423945.2680 74141.3790 89306.4752 81253.8224 84866.0576 34196.7659 24843.1933 pABA 120 43539.0146 45724.1410 38201.0916 47348.7367 37367.9703 57760.3789 39022.6822 43347.1998 46887.6366 74849.0020 58798.7428 52939.6934 50793.2281 56111.0453 55720.1182 58004.7658 39563.1163 71434.9957 52337.8277 30698.2605 39536.3399 119696.9348 142084.1057 200726.1239 140001.5157 148230.9765 127259.0131 166131.8650 139000.0224 116936.2944 147893.3361 183537.6102 131657.2339 158026.1425 180970.2097 187145.9493 149495.4260 163118.5828 180193.1671 130601.4948 170145.5813 150656.3148 3160.3798 3724.9252 281262.7025 368928.1525 289587.6334 287853.7650 271557.2159 77378.1160 Pantothenic 202 19436007.2800 16234148.6000 18906786.1200 15889447.0600 13660166.1600 14935737.7200 17840358.2500 17111692.9400 17542518.9100 14968145.8300 14164305.3600 16535655.4000 17027627.4700 14387882.7000 13265062.2100 17604444.7600 16853730.1600 16265775.3500 16340749.2400 14869753.4500 15419782.9000 1398380.8410 1424803.6050 1420964.1240 1013025.7990 1560411.3280 1314284.4970 1305244.5730 1456858.7550 1746192.3320 1409557.3020 1659291.0720 1451788.8060 1208061.9200 1730222.2080 1557601.6700 1432388.0020 1393452.6130 1764716.2960 1136819.2640 1583416.9920 1613135.8080 395855.7535 480591.6724 854287.5429 936260.1000 1062188.3000 972579.8759 5516360.3320 6891955.9580 Penicillin G 289 POS 624386.6411 390961.4272 391779.7313 370750.3696 336987.7466 420879.8002 333520.1700 327560.4439 308959.2391 289597.9658 522094.8841 307373.9143 354549.1847 359751.1407 363869.3154 325674.2793 313832.0161 317382.7832 390100.1689 368180.4165 286970.8373 353690.6226 495491.3587 605437.5416 342714.3242 344258.0356 440366.0962 360093.4895 512307.0010 467514.0331 444365.5193 465221.0220 670862.7892 420475.7070 533004.8715 432302.7713 234635.3875 476548.9296 635028.0815 167323.3749 471310.2083 371302.0137 1765.2932 1775.1217 25240007.4600 29733588.5900 32420619.9600 35049309.3100 3060.9162 1776.4904 Proline 70 26485365.9000 23697761.2800 25221124.2300 20329967.4800 19381483.9500 19876721.2400 27668477.8700 26227665.1500 26981335.2900 29241569.7800 29017955.4200 27711500.9200 23736814.3100 22344728.6900 22316789.0600 32741238.0200 32346994.9500 35549426.8000 21051421.5000 19521141.0300 16074337.2700 4827098.3800 5257494.8270 5070027.6150 6979086.8660 7216270.7030 7027970.4360 5333178.5700 5201927.8770 5462223.1630 8981466.1870 7991434.0900 8807136.2100 7250609.8240 7266382.4150 7122639.7140 8192597.9590 7706118.6510 7702770.5660 4473145.0920 5309820.1540 5612333.7640 1767.7304 1354.2692 7557504.0460 7260716.2350 7436185.5070 8035872.3380 7533815.0230 8166109.6070 Puro Heavy 121 1850.8811 1123.8904 594.1313 1462.8830 1923.8223 1861.1233 1912.0087 2103.0196 1452.2627 2523.4745 1392.7454 893.4233 2247.3871 2482.8244 731.5428 2658.5982 1482.8651 747.2513 1833.9272 741.2632 1382.8488 488.6143 1233.1492 864.7962 202.2684 612.9319 919.1060 485.2000 464.7862 808.3524 487.6464 1721.7206 840.5572 1034.0386 731.6701 1946.7286 1619.5716 483.9294 1433.4730 1412.2279 724.0854 700.0467 239.8192 477.2671 1076.3157 904.5690 1434.8005 1028.3119 1440.8415 493.5990 Pyridoxine 134 2662557.5110 2373055.2780 2585254.4710 2595311.2980 2623412.1740 2158373.1630 3082567.7480 2521632.3480 2540127.1340 2387887.1810 2922378.2190 2444758.7460 2343259.5620 2700825.0240 2259973.4370 2131228.3790 2064776.4040 3293014.1180 2690433.0080 1918486.3270 2313355.1560 5086938.0640 6176870.7650 5918238.7430 6772612.6120 5209929.3860 5812062.3700 6266720.8780 6395235.6290 6430990.7680 7474211.9320 5412699.5420 6912193.1070 5062872.2070 7096131.9140 5549615.9860 6172391.6710 5608057.4680 5862583.0200 5866514.2790 5329563.0950 6558024.7560 687.3600 7494034.4170 9356634.5050 9493143.2540 9301869.1330 22201637.0700 21801722.4800 Pyridoxine 152 4188725.8730 2915380.8130 3220125.1950 3346218.8980 3587673.4260 3961497.4060 3395677.3700 3070823.7460 3998889.7840 2951846.1930 3323970.1980 2919362.7800 2840520.5270 3238437.9950 2686873.1410 2460055.7790 2451573.9460 3540479.1690 2487389.5130 2276074.6670 2450993.6320 8934853.3870 6667033.9670 7646793.8790 8303668.4100 8262608.6490 8645036.0040 6029117.1080 8718189.8220 8001875.0540 7211367.0880 7933793.7490 7504884.5720 8694874.1790 7784880.8110 7365426.4770 6558027.6390 8763536.5350 7002035.4120 5942847.5020 7009615.2290 7312614.1200 6859.0225 7490.1850 11108238.1500 11225689.3000 10433562.7800 12421546.1200 27626161.4100 24297690.8100 Pyroglutamic 84 309588572.2000 288212668.6000 332377161.5000 317562920.8000 313017706.0000 309980873.9000 347398010.2000 304203347.7000 345200251.3000 307306414.8000 313723136.7000 313032083.5000 322113978.8000 309901072.5000 305684511.4000 353657025.4000 342656965.5000 356274530.6000 342555607.5000 328154193.3000 313377626.0000 161903773.9000 166818826.0000 180150446.5000 164331333.9000 176463684.1000 171018243.4000 161340611.8000 174728045.3000 154725470.5000 157252296.4000 161721826.7000 156895428.9000 177695481.3000 168422969.2000 168326811.5000 157282114.9000 172751227.6000 153944373.3000 159032561.0000 171891554.2000 166156284.1000 5048.1600 12438.3635 136052729.9000 141315914.4000 143780138.5000 148413416.9000 29624444.7600 26710851.5400 Rotenone 213 714.8856 2532.9970 1159.8274 2118.1249 2615.0807 3447.9591 2763.1865 1770.2759 1852.8092 3898.2060 4127.1312 3511.6693 1948.0621 1873.6124 1250.4276 2970.1292 3216.9659 7135.8660 1531.4194 231.1980 1876.9917 960.1786 616.1089 759.8501 406.5699 815.2910 841.9008 1576.7396 1446.9176 1059.8910 686.5481 1217.6038 1124.8405 1004.0153 1015.2173 1061.8636 1017.1801 1301.3000 865.0407 1814.8799 1182.3295 1112.6800 1998.9953 820.8057 626.3681 1846.8678 1216.8077 208.0739 1149.5373 1010.3447 Sarcosine 30 11390.5821 4093.0805 14041.8052 5017.4570 6763.2273 9029.6277 3656.6763 8867.6678 13146.4643 932935.4806 9151.9359 930428.4289 1030711.4580 9415.9240 937937.9297 11969.7635 1086582.5050 1107792.1710 934218.1372 11456.1755 8481.4234 3898.1494 1279.7453 1051.6022 4117.8610 3313.6902 1395.9539 1196.1448 513.9241 3393.4913 2101.1067 1670.1787 4053.9727 913.7637 6553.1052 1977.4736 2259.6897 307.0548 1774.5920 4209.3469 3175.3808 768.4285 142391.8509 313.3037 698.4386 291.8469 1156.9961 336.7475 162.0540 Sarcosine 44 768557.1007 4831.0046 107861012.9000 561272.4528 572594.1481 659404.2398 113875293.5000 722174.6957 759623.5271 678197.6801 5519.6812 507589.7598 1242.6651 625713.8836 550837.0450 1618.6415 112926609.7000 108649921.5000 91013066.7500 745700.7426 790820.5084 52157.8642 55398.2852 63968.2608 65641.8201 58301.7497 60850.8695 48328.4217 43446.7858 62237.0411 45031.6121 21762154.2300 57291.5466 56251.3911 51290.4836 52943.2484 60872.1052 56437.7151 62902.7843 62316.9914 71205.4740 70791.7849 478844.2768 8528.6889 50979.4854 36977.3076 43334.6462 24489.8341 6042.8923 19246.9973 Serine 60 36775255.1400 38032925.5500 37604205.6100 23576616.5600 24239260.8100 26517934.1600 38030751.2000 38345181.9100 36764944.9900 25821426.1000 27671408.0600 28658090.0900 27980224.5700 27513590.1700 29459239.7100 27683432.8100 26773929.5300 28302113.3100 30958519.0100 28552700.7500 30724234.4500 6122706.5980 5365568.1090 5675158.6940 6385253.8680 7901175.9050 8607887.1290 4649550.1560 5833919.9970 6366877.3550 7737731.1240 6979328.7070 6963755.1550 5931478.8630 6842971.0390 5903193.1300 7738553.4090 8046034.5750 7751691.7300 5360715.6530 7083269.3760 6854523.9540 70458.2021 14755.0175 13234127.6400 16244775.0300 16557987.7700 14551889.8200 18168744.1900 12692805.2300 Thiamine 122 15499307.6500 15309419.2800 15122547.8000 12982707.9600 13035472.2800 13604601.5000 14806111.9200 15622618.3100 16399848.9300 12371613.0400 13612844.9400 13322758.3900 13644990.1600 13213926.3100 13620465.9400 7713682.2300 14445428.7600 15412493.0800 13223739.3500 13335258.2400 14033475.5000 6508124.2140 6972255.7900 6690093.9480 6375833.3790 6618810.6160 7130429.5680 6311291.4620 6514864.8180 6763995.5250 6971973.0890 6840625.4210 6697842.1980 6737658.4890 6904438.8260 6690105.4200 3903488.4660 7015577.7310 6680189.0530 6994333.2170 6070728.3000 4800839.2120 222.1945 3685.1658 823730.5321 829937.6878 888246.3535 861103.8338 1477.3955 15718419.7600 Threonine 102 4923285.7260 4928973.9330 5205714.4000 4376603.8090 4762874.0530 4972982.9700 4947964.4610 4869760.1750 4924280.0420 4834831.3580 4745349.5100 4995459.2600 4586162.8780 4748604.0750 4886967.7890 4799096.6000 5005341.5330 5031081.6660 5033659.9600 4509558.4990 4757595.6010 3289280.1460 3411702.4350 3068654.1750 4646805.3920 5182760.0050 5079879.3790 2986256.4400 3257407.8560 3221537.5840 3763575.9650 3943391.7210 3674352.6790 4391608.9470 3961543.9070 3700022.4530 3297420.3800 3709609.6370 3199743.7260 4006249.6330 4111515.0640 4209957.0980 236463.3051 331130.2661 5656459.7110 6571382.6440 6062227.7420 6651069.5000 22051441.7800 21035947.7100 Threonine 74 POS 8836471.3040 8993287.9210 8941123.4140 8191474.8270 8109581.5800 8302386.5370 9217219.4850 8758867.9280 8860648.3620 9001439.4620 7915138.9110 8517194.5600 8523182.6720 8976661.8320 8751408.9870 8691100.8920 8350736.3970 8266590.6990 9010005.4870 8423959.7630 8589595.0570 6343477.5320 5614824.9280 5972444.9200 7764780.6110 8531178.7710 7956990.8530 5876964.3430 5841886.7540 6059744.1370 6625330.8940 6467688.6090 6782995.8040 6883414.5120 7850182.3740 7154144.5820 5998914.6440 6094399.4100 6045109.3810 7359285.3940 7486639.4090 8402386.4060 68338.2638 28298.4090 11731045.2500 11381787.4700 13136004.5300 11579956.7200 35555919.8600 38899088.8400 Thymidine 127 25397.7492 18851.9957 18158.6550 32104.0687 31395.3770 31585.6050 23433.6699 17895.8394 16327.5189 36441.6284 32812.2343 25942.2803 32199.6371 29320.7482 25476.9773 31186.4707 26960.8627 18921.9375 23886.5850 23882.4101 22173.0739 7588.6276 6552.5750 7995.8670 12651.3965 13146.4428 10807.0201 9367.3812 9336.4177 7702.4388 6471.6176 11719.4225 9925.3815 11158.0866 10784.9638 14552.1177 11614.4801 17751.9216 9813.0091 10311.6794 12814.0758 20871.3172 2397.3846 2124.1821 7079.5875 6077.1512 7073.8599 9763.9972 415942.6641 422926.0587 Thymine 84 7262.4920 12244.0319 6836.8567 10470.3546 11265.1644 18705.2202 26455.7899 9675.8389 6567.0277 23908.9032 15629.9452 6910.1032 11663.9555 9813.0513 7581.1709 12468.5256 10816.9925 12888.7996 8019.5541 6896.6355 15914.5477 14179.2949 10130.9086 5766.2332 13671.4476 8012.1616 12560.7482 5276.7797 4436.4478 5765.9112 12604.7090 12464.8906 15688.0724 13123.0264 10753.5988 18201.5757 9329.9275 22515.0855 16099.7112 8499.0818 30801.0335 13439.4109 117236.9668 13541.0537 12323.0361 9959.8683 7935.5774 11861.7612 111709.0130 95315.4095 Tryptophan 118 6654569.7000 6128149.4440 6418191.4540 7443632.3240 7659824.5780 7460749.3540 7094488.1010 6034142.2600 5782105.5760 8321672.4450 7676785.8620 7715248.5710 7953314.5850 7849869.0080 7975583.1140 9017702.3610 8325498.8370 8662200.1300 7405362.7270 7166138.5500 6571449.5810 1504083.9240 1581248.9900 1504890.3170 2861073.2130 3262322.1590 3227101.5210 1418247.7680 1576244.8170 1584802.7410 2251252.5140 2772751.6100 2589869.0010 2578012.2800 2796745.2600 2621744.0900 2290755.1730 2354589.5030 2332753.2310 2183916.9890 2311486.0070 2350124.3290 112.5725 143.3737 3496215.0570 4176479.1060 4720223.6950 4906044.8710 8920990.6360 9373708.3870 Tryptophan 146 21445524.8800 20235817.4400 18993747.9200 22048940.0900 22080300.4300 23957395.7200 20440278.8000 19547857.1600 21473746.3400 26983402.5900 26221731.8900 24889822.5400 25848259.3300 25345493.6600 25355213.2200 28149501.0600 26051910.9000 29635684.4000 23839035.2200 20720159.8800 19801140.7200 4907310.8200 4118963.6130 4237377.5960 8313006.1330 10564286.7700 10435297.5900 4403333.6750 2524894.1730 5958461.9340 7113712.3330 8053415.1880 9007343.7310 9191087.0530 8709893.8130 6836218.6190 6824615.1850 7925435.6550 7761258.1780 6427905.5760 7244861.8950 7605677.5360 1651.1327 2589.2506 7510392.2070 7440587.9240 16523311.0100 17643757.2000 27062785.1600 28606433.9500 TVB-2640 386 211.2399 205.5748 TVB-2640 412 435.1655 401.1307 235.3182 677.1035 1040.2818 704.3341 628.9275 704.3001 413.9879 1107.1328 721.7320 644.7683 411.7747 1412.6333 720.4311 1040.4571 672.0415 441.7523 223.0920 220.6412 487.1747 222.7049 202.2662 475.2390 203.3526 455.3167 408.8782 205.7900 420.2933 202.2350 202.7187 408.2827 1009.4062 457.1210 619.7569 459.0910 202.6643 TVB-3166 116 5188.8859 4835.3705 3557.7974 4041.9869 8564.3373 6036.7786 10025.7529 5094.4470 6252.5498 5026.0598 6478.1248 8693.2988 5335.2609 2812.5538 10422.4691 9806.6171 8980.1403 7932.4671 7575.8631 3709.8527 4873.5966 414.5507 425.1639 449.2980 407.7352 237.6195 238.6765 460.1534 1348.4323 827.6611 697.6476 205.7900 681.5020 236.4547 1024.0226 672.6709 902.0214 208.5397 1285.9504 807.0892 1145.7657 1109.4072 1294.7031 450.3662 1361.4586 817.3990 403.2470 431.5184 TVB-3166 342 233.6804 247.6671 248.1835 413.2372 224.6539 457.6242 210.6227 664.6249 222.7124 241.9886 234.8934 480.1365 441.3913 Tyrosine 123 33330960.5300 30655205.2700 32750360.2700 26017729.4400 22993410.0500 27370006.1400 35982328.0200 33459727.1200 33217397.1200 28327200.1700 27179181.9000 27026420.5800 27259268.9900 30684680.7600 27871078.0400 33412936.4000 29294520.6000 31670611.9600 27555389.6100 27616155.9100 28016961.9900 11788142.2200 10897273.7900 11970538.3000 16042553.2200 17355490.9900 15837647.0100 9449826.1360 9982280.9320 11482232.7600 13891652.5100 12787714.1800 12600033.8700 15985127.5800 15704837.1900 14169163.3600 12699059.2600 11783045.7400 13675228.3300 11840522.9700 14525928.5900 14122679.7300 2308.0801 1111.5438 22789425.2600 22592561.6800 22996222.8600 21979224.2000 50562894.9400 43576125.2300 Tyrosine 136 42171578.7100 36799258.0600 43203536.7000 28721822.1800 36585473.4700 35895943.2500 23918745.6000 38945580.8100 40416675.4600 35368322.6700 33962434.6200 30836198.9700 40487663.3500 32224832.8200 37873079.6700 38775483.2700 38422113.1500 38331275.7800 35483471.9300 34775786.9500 39044082.6800 15505152.9000 16139629.2100 13379885.7200 21303827.5600 20862516.8200 21920886.8600 15775033.5900 13590575.8100 15644650.8400 17785085.5600 17952765.8400 18842899.4100 22354759.2100 16477064.9600 18492864.2900 16087764.3600 21381888.9600 15596506.1100 16004636.2900 17485959.6100 16652427.1000 4207.5955 3670.0198 28570502.6900 27537929.7200 27076527.9800 25301912.2000 67818257.0700 47790669.0900 Uracil 70 224342.7100 161666.8080 358994.6765 184942.2710 246419.2940 779798.7420 280805.1775 236745.9705 267855.8655 189634.8560 315533.9990 340873.0795 187558.0705 346438.7970 363217.0599 150765.0595 242166.4985 377629.5215 177475.2355 210273.3185 388401.8740 143128.1475 259708.4905 290327.2095 246100.0490 120577.8865 380171.4200 303271.5285 256357.1240 294610.7590 358179.3505 417419.3095 318536.4000 337381.0480 147894.2010 309478.5545 276122.4775 309361.9675 304897.7075 166178.5135 389682.6090 230009.6060 49600.9382 883184.2845 230479.9690 307704.4285 325073.0095 182308.1035 127226.2755 404956.5670 Urea 44 10161211.4000 8563274.1470 8098831.9840 5639708.0030 5220891.0670 6482254.0310 10289146.0100 8347245.8040 8690433.5480 5768987.1080 7896209.7510 5382376.2770 6749393.6370 5819458.1410 5774447.2400 6475201.6530 5867335.0740 6414244.5610 7668822.4670 6811989.0160 6560939.4720 10203746.3200 11196303.8600 10752607.4900 8316381.4190 8585111.5510 8195728.3930 10984612.5500 10644870.7500 10827096.3000 8771064.5280 9114186.6410 9023520.9930 9334984.3120 8642794.9840 9807225.6400 9345868.0890 9761135.3390 9404496.2090 8925138.2050 9623321.5530 9235183.3840 111667.4122 179955.7605 31570533.3200 33758871.3900 32086589.0700 33069683.6600 293424.1027 53167.9566 Valine 55 4158462.7110 3715964.0090 4159293.6960 5772318.3180 5418927.9980 5480189.0500 4095787.0290 3850537.9320 4076234.6860 4914601.7610 5089464.5030 5101384.8170 4639480.7670 4937155.5160 5130648.2960 5023156.4690 4615921.8900 4957932.5610 4595650.4990 4800135.4770 4786642.8710 2258311.1480 2118593.7820 1950112.9510 3913292.1410 4198719.3640 4207859.4390 1791159.6990 2121536.5030 2114755.7690 3508981.6140 3239664.7870 3412036.3100 3583244.3640 3669436.9000 2959280.6440 3235418.7930 3344789.9680 2920124.1220 2468530.9860 2950324.7730 2747303.9070 480.3461 369.3689 6230852.7980 7179809.4330 7173545.8800 7114586.2500 15385598.1500 18518958.6900 Valine 72 12403759.4800 10199714.9600 12382472.2100 14314095.8200 15754500.0900 16188407.8100 11889240.4200 12566668.5200 12646099.6100 15174500.8000 15698763.4100 14182486.9800 14110125.9400 14593467.0900 14580635.2000 15369490.0200 12453761.9000 16073392.7200 14066912.7200 13159564.2800 13580963.7400 6377899.5210 6721380.4360 5559699.8840 12718072.1600 13523969.0300 10055866.3600 5979588.7200 5927811.3630 5553914.6670 9921291.7950 10563006.0400 10979702.1400 11730880.5700 9258002.6680 8872580.2530 9621863.8070 9284382.8530 8659201.7460 7679698.7710 9259176.8720 8131444.0670 2371.3240 5726.8224 16884003.2000 22897430.4100 19834755.5800 21579571.9100 42850704.1900 43910340.5200 VY-3-135 355 1313.5335 227.4047 220.4233 450.1886 247.9845 896.3681 443.3217 214.2880 460.6412 208.4892 693.2300 629.9107 215.7350 230.4140 450.9688 439.0499 440.9349 405.2588 214.4827 484.9929 891.0507 232.4274 214.5769 229.9326 447.2201 243.0774 202.0964 923.6841 243.1959 687.8675 VY-3-135 412 20410.1714 15325.9823 14407.1503 11404.4546 12809.1230 4435.7747 7127.1924 10616.3418 7133.3695 9158.7366 21749.1889 11419.0126 6849.1982 7071.9704 32984.0114 9341.2290 4699.6288 17210.6887 17271.2729 11501.2269 8959.0594 3947.8141 5103.4749 7049.6255 5228.8187 1846.2436 1071.7717 3667.1516 3594.6182 3775.2705 7423.0452 4098.1032 5744.2226 5458.7647 5437.8654 3459.9274 6753.7672 3959.8966 2538.3275 7946.3855 2279.6470 7648.2266 4436.1706 1086.9078 5069.4611 4840.2992 2559.6962 5016.4889 1586.9453 3418.1132 VY-7-137 233 472.2313 495.8971 496.1267 912.7041 412.5072 1679.3003 247.1268 1412.2515 1786.2932 698.4858 474.5931 1102.6708 1518.6063 469.2926 472.6367 230.4140 234.8030 696.9383 879.8611 204.3976 230.5529 459.1146 229.4070 439.7682 203.0580 613.9531 1216.5439 461.8430 645.4792 219.9672 VY-7-137 508 27789.5237 26455.8727 22781.9762 53045.5959 63402.5368 39325.1781 31491.7584 37596.3875 25920.7215 35372.2767 32691.8421 36281.3249 36738.7799 44679.3249 47691.8666 29312.1976 36224.7712 26497.1651 48713.5347 43335.7971 52839.1098 1253.9408 3072.8249 4582.9443 7598.4913 5489.2381 4667.1329 4261.5315 1681.1837 6580.8298 5659.2959 3711.7879 7819.0977 9215.1156 5783.0438 3968.1885 4350.0033 7432.4599 5114.3953 3958.2692 6654.6620 3174.1945 8046.7997 1130.1983 9641.8087 10898.4394 12480.4634 18610.3941 2103.8123 877.2388 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 4-Hydroxyproline 68 5810 C01157 6.22 Acetyl-CoA 303 444493 C00024 5.56 Acetyl-CoA 428 444493 C00024 5.58 Adenine 119 190 C00147 3.32 Adenosylcobalamin 147 70678541 C00194 4.84 Adenosylcobalamin 341 70678541 C00194 4.83 ADP 136 6022 C00008 7.37 ADP 97 6022 C00008 7.37 Alanine 30 5950 C00041 6.34 Alanine 44 5950 C00041 6.37 Alanine PAR POS 5950 C00041 6.38 Asparagine 87 6267 C00152 6.72 ATP 136 5957 C00002 8.16 ATP 232 5957 C00002 8.12 Beta-Alanine 30 239 C00099 6.72 Biotin 227 171548 C00120 2.83 Carnitine 102 10917 C00318 5.42 Carnitine 85 10917 C00318 5.42 Cerulenin 207 5282054 C12058 1.56 Cerulenin 89 5282054 C12058 1.56 Choline 60 305 C00114 10.13 Citraconic 113 643798 C02226 2.86 Citrulline 113 9750 C00327 7.06 Citrulline 70 9750 C00327 7.06 Cyanocobalamin 147 5311498 C02823 4.34 Cyanocobalamin 457 5311498 C02823 4.35 Cysteine 76 5862 C00097 6.15 Cysteine PAR POS 5862 C00097 6.14 Cytidine 112 6175 C00475 4.81 Dimethylmalonate 101 7943 1.58 Doxycycline 321 54671203 C06973 2.56 Ethanolamine 29 700 C00189 11.71 Ethanolamine 44 700 C00189 11.73 Fasnall 218 16230362 1.79 Folic 295 135398658 C00504 7.78 Formyl-CoA 428 3082032 C00798 6.23 GABA 87 119 C00334 6.73 Glutamine 130 5961 C00064 6.59 Glutamine 84 5961 C00064 6.59 Glycine PAR POS 750 C00037 6.93 GSH 290 124886 C00051 6.16 GSH 76 124886 C00051 6.14 GSK2194069 344 67376285 1.58 Guanine 135 135398634 C00242 4.99 Guanosine 152 135398635 C00387 5.28 Histidine 110 POS 6274 C00135 8.37 Histidine 83 6274 C00135 6.93 Inosine 137 135398641 C00294 4.32 Isoleucine 69 6306 C00407 4.4 Leucine 86 6106 C00123 4.17 Lysine 84 5962 C00047 12.3 Malonyl-CoA 303 644066 C00083 7.9 Malonyl-CoA 428 644066 C00083 7.89 Methionine 104 6137 C00073 4.59 Methionine 61 6137 C00073 4.6 Methotrexate 134 126941 C01937 4.69 Methotrexate 308 126941 C01937 4.7 Methylcobalamin 147 123134034 C06410 9.04 Methylcobalamin 636 123134034 C06410 Myristoyl-CoA 428 11966124 C02593 2.79 NAD+ 428 5892 C00006 6.12 NAD+ 524 5892 C00006 6.12 NADH 348 439153 C00004 5.97 NADH 649 439153 C00004 5.98 Niaciamide 106 936 C00153 2.75 Niaciamide 80 936 C00153 2.55 O-Acetyl-L-carnitine 145 7045767 C02571 4.13 O-Acetyl-L-carnitine 85 7045767 C02571 4.13 O-Acyl(17:1)-L-carnitine 85 1.58 O-Butyryl-L-carnitine 85 213144 C02862 2.92 O-Caproyl-L-carnitine 85 3246938 3.68 O-Capryl-L-carnitine 85 11953821 C03299 1.66 O-Caprylyl-L-carnitine 85 11953814 C02838 1.67 O-Enanthyl-L-carnitine 85 129661765 2.17 O-Erucioyl-L-carnitine 85 6441570 1.54 O-Formyl-L-carnitine 145 4.71 O-Lauroleoyl-L-carnitine 85 88861956 1.65 O-Lauroyl-L-carnitine 85 168381 1.66 O-Margaroyl-L-carnitine 85 168310572 1.58 O-Myristoleoyl-L-carnitine 85 129691961 1.61 O-Myristoyl-L-carnitine 85 53477791 1.61 O-Oleoyl-L-carnitine 85 46907933 1.55 O-Palmitoleoyl-L-carnitine 85 156908005 1.58 O-Palmitoyl-L-carnitine 85 11953816 C02990 1.58 O-Paullinoyl-L-carnitine 85 71464507 1.56 O-Pelargonyl-L-carnitine 85 145722200 1.67 O-Pentadecyloyl-L-carnitine 85 88333694 1.61 O-Propionyl-L-carnitine 85 188824 3.48 Ornithine 70 6262 C00077 11.62 O-Stearoyl-L-carnitine 85 52922056 1.55 O-Tridecyloyl-L-carnitine 85 3072472 1.64 O-Undecyloyl-L-carnitine 85 129884376 1.7 O-Valeryl-L-carnitine 85 16226475 2.63 pABA 120 978 C00568 3.54 Pantothenic 202 6613 C00864 2.71 Penicillin G 289 POS 5904 C05551 2.58 Proline 70 145742 C00148 5.2 Puro Heavy 121 439530 C01610 1.47 Pyridoxine 134 1054 C00314 2.68 Pyridoxine 152 1054 C00314 2.69 Pyroglutamic 84 7405 C01879 3.7 Rotenone 213 6758 C07593 1.49 Sarcosine 30 1088 C00213 5.95 Sarcosine 44 1088 C00213 5.95 Serine 60 5951 C00065 6.99 Thiamine 122 1130 C00378 10.32 Threonine 102 6288 C00188 6.17 Threonine 74 POS 6288 C00188 6.17 Thymidine 127 5789 C00214 2.56 Thymine 84 1135 C00178 2.77 Tryptophan 118 6305 C00078 4.71 Tryptophan 146 6305 C00078 4.71 TVB-2640 386 66548316 1.44 TVB-2640 412 66548316 1.49 TVB-3166 116 72947731 1.65 TVB-3166 342 72947731 1.61 Tyrosine 123 6057 C00082 5.54 Tyrosine 136 6057 C00082 5.54 Uracil 70 1174 C00106 2.54 Urea 44 1176 C00086 4.09 Valine 55 6287 C00183 5.03 Valine 72 6287 C00183 5.02 VY-3-135 355 1.58 VY-3-135 412 1.53 VY-7-137 233 1.65 VY-7-137 508 1.56 METABOLITES_END #END