#METABOLOMICS WORKBENCH dmukha_20240821_165716 DATATRACK_ID:5145 STUDY_ID:ST003435 ANALYSIS_ID:AN005644 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 Metabolomics analysis of zebrafish embryos treated with rotenone, Fasnall, ST:STUDY_TITLE TVB-2640, and GSK2194069 ST:STUDY_SUMMARY To compare the metabolic effects and toxicity of Fasnall with rotenone in vivo, ST:STUDY_SUMMARY zebrafish embryos 48 h post-fertilization were exposed to a drug-containing ST:STUDY_SUMMARY medium for 6 h. Rotenone at 25 nM is lethal to fish embryos, while 5 nM ST:STUDY_SUMMARY concentration leads to a ~15-fold lactate accumulation. Similarly, Fasnall ST:STUDY_SUMMARY treatment increases lactate content, although the magnitude of the effect is ST:STUDY_SUMMARY significantly lower. Unlike 5 nM rotenone, Fasnall treatment does not cause ST:STUDY_SUMMARY visible phenotypic changes in the yolk. The zebrafish model suggests that ST:STUDY_SUMMARY Fasnall acts as a Complex I inhibitor in vivo. 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 Fish SU:SUBJECT_SPECIES Danio rerio SU:TAXONOMY_ID 7955 SU:GENDER Pooled #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 01 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-Blank.mzML SUBJECT_SAMPLE_FACTORS - 24 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-Blank (2).mzML SUBJECT_SAMPLE_FACTORS - 49 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-Blank (3).mzML SUBJECT_SAMPLE_FACTORS - 02 DMEM/F12 no adds Sample source:NA | Sample Type:QC | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-DMEM_F12 no adds.mzML SUBJECT_SAMPLE_FACTORS - 48 DMEM/F12 no adds Sample source:NA | Sample Type:QC | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-DMEM_F12 no adds (2).mzML SUBJECT_SAMPLE_FACTORS - 36 13-1 Rotenone 1 nM Medium 1 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:1 nM rotenone RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-13-1 Rotenone 1 nM Medium 1.mzML SUBJECT_SAMPLE_FACTORS - 37 13-2 Rotenone 1 nM Medium 2 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:1 nM rotenone RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-13-2 Rotenone 1 nM Medium 2.mzML SUBJECT_SAMPLE_FACTORS - 38 13-3 Rotenone 1 nM Medium 3 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:1 nM rotenone RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-13-3 Rotenone 1 nM Medium 3.mzML SUBJECT_SAMPLE_FACTORS - 42 21-1 Fasnall 20 uM Medium 1 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:20 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-21-1 Fasnall 20 uM Medium 1.mzML SUBJECT_SAMPLE_FACTORS - 43 21-2 Fasnall 20 uM Medium 2 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:20 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-21-2 Fasnall 20 uM Medium 2.mzML SUBJECT_SAMPLE_FACTORS - 44 21-3 Fasnall 20 uM Medium 3 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:20 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-21-3 Fasnall 20 uM Medium 3.mzML SUBJECT_SAMPLE_FACTORS - 45 25-1 Fasnall 40 uM Medium 1 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:40 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-25-1 Fasnall 40 uM Medium 1.mzML SUBJECT_SAMPLE_FACTORS - 46 25-2 Fasnall 40 uM Medium 2 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:40 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-25-2 Fasnall 40 uM Medium 2.mzML SUBJECT_SAMPLE_FACTORS - 47 25-3 Fasnall 40 uM Medium 3 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:40 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-25-3 Fasnall 40 uM Medium 3.mzML SUBJECT_SAMPLE_FACTORS - 30 05-1 GSK 40 uM Medium 1 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:40 uM GSK2194069 RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-05-1 GSK 40 uM Medium 1.mzML SUBJECT_SAMPLE_FACTORS - 31 05-2 GSK 40 uM Medium 2 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:40 uM GSK2194069 RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-05-2 GSK 40 uM Medium 2.mzML SUBJECT_SAMPLE_FACTORS - 32 05-3 GSK 40 uM Medium 3 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:40 uM GSK2194069 RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-05-3 GSK 40 uM Medium 3.mzML SUBJECT_SAMPLE_FACTORS - 33 09-1 TVB-2640 40 uM Medium 1 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:40 uM TVB-2640 RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-09-1 TVB-2640 40 uM Medium 1.mzML SUBJECT_SAMPLE_FACTORS - 34 09-2 TVB-2640 40 uM Medium 2 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:40 uM TVB-2640 RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-09-2 TVB-2640 40 uM Medium 2.mzML SUBJECT_SAMPLE_FACTORS - 35 09-3 TVB-2640 40 uM Medium 3 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:40 uM TVB-2640 RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-09-3 TVB-2640 40 uM Medium 3.mzML SUBJECT_SAMPLE_FACTORS - 39 17-1 Rotenone 5 nM Medium 1 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:5 nM rotenone RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-17-1 Rotenone 5 nM Medium 1.mzML SUBJECT_SAMPLE_FACTORS - 40 17-2 Rotenone 5 nM Medium 2 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:5 nM rotenone RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-17-2 Rotenone 5 nM Medium 2.mzML SUBJECT_SAMPLE_FACTORS - 41 17-3 Rotenone 5 nM Medium 3 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:5 nM rotenone RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-17-3 Rotenone 5 nM Medium 3.mzML SUBJECT_SAMPLE_FACTORS - 27 01-1 DMSO Medium 1 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:Vehicle RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-01-1 DMSO Medium 1.mzML SUBJECT_SAMPLE_FACTORS - 28 01-2 DMSO Medium 2 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:Vehicle RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-01-2 DMSO Medium 2.mzML SUBJECT_SAMPLE_FACTORS - 29 01-3 DMSO Medium 3 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:Vehicle RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-01-3 DMSO Medium 3.mzML SUBJECT_SAMPLE_FACTORS - 06 14 Rotenone 1 nM 1 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:1 nM rotenone RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-14 Rotenone 1 nM 1.mzML SUBJECT_SAMPLE_FACTORS - 13 15 Rotenone 1 nM 2 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:1 nM rotenone RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-15 Rotenone 1 nM 2.mzML SUBJECT_SAMPLE_FACTORS - 20 16 Rotenone 1 nM 3 * Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:1 nM rotenone RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-16 Rotenone 1 nM 3 _.mzML SUBJECT_SAMPLE_FACTORS - 08 22 Fasnall 20 uM 1 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:20 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-22 Fasnall 20 uM 1.mzML SUBJECT_SAMPLE_FACTORS - 15 23 Fasnall 20 uM 2 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:20 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-23 Fasnall 20 uM 2.mzML SUBJECT_SAMPLE_FACTORS - 22 24 Fasnall 20 uM 3 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:20 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-24 Fasnall 20 uM 3.mzML SUBJECT_SAMPLE_FACTORS - 09 26 Fasnall 40 uM 1 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:40 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-26 Fasnall 40 uM 1.mzML SUBJECT_SAMPLE_FACTORS - 16 27 Fasnall 40 uM 2 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:40 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-27 Fasnall 40 uM 2.mzML SUBJECT_SAMPLE_FACTORS - 23 28 Fasnall 40 uM 3 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:40 uM Fasnall RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-28 Fasnall 40 uM 3.mzML SUBJECT_SAMPLE_FACTORS - 04 06 GSK 40 uM 1 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:40 uM GSK2194069 RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-06 GSK 40 uM 1.mzML SUBJECT_SAMPLE_FACTORS - 11 07 GSK 40 uM 2 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:40 uM GSK2194069 RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-07 GSK 40 uM 2.mzML SUBJECT_SAMPLE_FACTORS - 18 07 GSK 40 uM 2 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:40 uM GSK2194069 RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-07 GSK 40 uM 2 (2).mzML SUBJECT_SAMPLE_FACTORS - 25 08 GSK 40 uM 3 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:40 uM GSK2194069 RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-08 GSK 40 uM 3.mzML SUBJECT_SAMPLE_FACTORS - 05 10 TVB-2640 40 uM 1 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:40 uM TVB-2640 RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-10 TVB-2640 40 uM 1.mzML SUBJECT_SAMPLE_FACTORS - 12 11 TVB-2640 40 uM 2 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:40 uM TVB-2640 RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-11 TVB-2640 40 uM 2.mzML SUBJECT_SAMPLE_FACTORS - 19 12 TVB-2640 40 uM 3 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:40 uM TVB-2640 RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-12 TVB-2640 40 uM 3.mzML SUBJECT_SAMPLE_FACTORS - 07 18 Rotenone 5 nM 1 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:5 nM rotenone RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-18 Rotenone 5 nM 1.mzML SUBJECT_SAMPLE_FACTORS - 14 19 Rotenone 5 nM 2 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:5 nM rotenone RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-19 Rotenone 5 nM 2.mzML SUBJECT_SAMPLE_FACTORS - 21 19 Rotenone 5 nM 2 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:5 nM rotenone RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-19 Rotenone 5 nM 2 (2).mzML SUBJECT_SAMPLE_FACTORS - 26 20 Rotenone 5 nM 3 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:5 nM rotenone RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-20 Rotenone 5 nM 3.mzML SUBJECT_SAMPLE_FACTORS - 03 02 DMSO 1 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:Vehicle RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-02 DMSO 1.mzML SUBJECT_SAMPLE_FACTORS - 10 03 DMSO 2 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:Vehicle RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-03 DMSO 2.mzML SUBJECT_SAMPLE_FACTORS - 17 04 DMSO 3 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:Vehicle RAW_FILE_NAME(Raw File Name)=20230905 Dima Zebrafish Exp 4.wiff; RAW_FILE_NAME(Raw File Name 1)=20230905 Dima Zebrafish Exp 4-04 DMSO 3.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 Media, Metabolite extract 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 The zebrafish research was approved by the University of Pennsylvania TR:TREATMENT_SUMMARY Institutional Animal Care and Use Committee. Husbandry was performed in TR:TREATMENT_SUMMARY accordance with institutional animal welfare guidelines. Embryos from wild type, TR:TREATMENT_SUMMARY Tübingen zebrafish were collected within 15 minutes of fertilization. Embryos TR:TREATMENT_SUMMARY between 2 and 3 crosses were equally pooled and allocated to treatment TR:TREATMENT_SUMMARY conditions for all experiments. Embryos were reared at 28 °C in E3 medium (4 mM TR:TREATMENT_SUMMARY NaCl, 0.17 mM KCl, 0.33 mM CaCl2, and 0.33 mM MgSO4, no methylene blue) until TR:TREATMENT_SUMMARY treatment. Pharmacological agents were diluted from stocks at room temperature TR:TREATMENT_SUMMARY in E3 for 15 minutes before treatment. For treatment at 48 h post-fertilization, TR:TREATMENT_SUMMARY embryos in their chorions were transferred to clean plates with the TR:TREATMENT_SUMMARY inhibitor-supplemented E3 and incubated for 6 hours. TR:TREATMENT_COMPOUND Rotenone, Fasnall, TVB-2640, and GSK2194069 TR:TREATMENT_ROUTE Drugs were dissolved in the medium TR:TREATMENT_VEHICLE DMSO #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Zebrafish embryos were combined by eight per Eppendorf tube, washed with PBS SP:SAMPLEPREP_SUMMARY twice, and snap-frozen on dry ice. Frozen samples were ground at the temperature SP:SAMPLEPREP_SUMMARY of liquid nitrogen by Retsch Cryomill. To each tube, 300 µl of 80% methanol SP:SAMPLEPREP_SUMMARY were added. 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 09/05/2023 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 01 Blank 24 Blank 49 Blank 02 DMEM/F12 no adds 48 DMEM/F12 no adds 36 13-1 Rotenone 1 nM Medium 1 37 13-2 Rotenone 1 nM Medium 2 38 13-3 Rotenone 1 nM Medium 3 42 21-1 Fasnall 20 uM Medium 1 43 21-2 Fasnall 20 uM Medium 2 44 21-3 Fasnall 20 uM Medium 3 45 25-1 Fasnall 40 uM Medium 1 46 25-2 Fasnall 40 uM Medium 2 47 25-3 Fasnall 40 uM Medium 3 30 05-1 GSK 40 uM Medium 1 31 05-2 GSK 40 uM Medium 2 32 05-3 GSK 40 uM Medium 3 33 09-1 TVB-2640 40 uM Medium 1 34 09-2 TVB-2640 40 uM Medium 2 35 09-3 TVB-2640 40 uM Medium 3 39 17-1 Rotenone 5 nM Medium 1 40 17-2 Rotenone 5 nM Medium 2 41 17-3 Rotenone 5 nM Medium 3 27 01-1 DMSO Medium 1 28 01-2 DMSO Medium 2 29 01-3 DMSO Medium 3 06 14 Rotenone 1 nM 1 13 15 Rotenone 1 nM 2 20 16 Rotenone 1 nM 3 * 08 22 Fasnall 20 uM 1 15 23 Fasnall 20 uM 2 22 24 Fasnall 20 uM 3 09 26 Fasnall 40 uM 1 16 27 Fasnall 40 uM 2 23 28 Fasnall 40 uM 3 04 06 GSK 40 uM 1 11 07 GSK 40 uM 2 18 07 GSK 40 uM 2 25 08 GSK 40 uM 3 05 10 TVB-2640 40 uM 1 12 11 TVB-2640 40 uM 2 19 12 TVB-2640 40 uM 3 07 18 Rotenone 5 nM 1 14 19 Rotenone 5 nM 2 21 19 Rotenone 5 nM 2 26 20 Rotenone 5 nM 3 03 02 DMSO 1 10 03 DMSO 2 17 04 DMSO 3 Factors Sample source:NA | Sample Type:Blank | Drug Treatment:NA Sample source:NA | Sample Type:Blank | Drug Treatment:NA Sample source:NA | Sample Type:Blank | Drug Treatment:NA Sample source:NA | Sample Type:QC | Drug Treatment:NA Sample source:NA | Sample Type:QC | Drug Treatment:NA Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:1 nM rotenone Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:1 nM rotenone Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:1 nM rotenone Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:20 uM Fasnall Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:20 uM Fasnall Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:20 uM Fasnall Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:40 uM Fasnall Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:40 uM Fasnall Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:40 uM Fasnall Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:40 uM GSK2194069 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:40 uM GSK2194069 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:40 uM GSK2194069 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:40 uM TVB-2640 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:40 uM TVB-2640 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:40 uM TVB-2640 Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:5 nM rotenone Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:5 nM rotenone Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:5 nM rotenone Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:Vehicle Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:Vehicle Sample source:Zebrafish medium | Sample Type:Zebrafish medium | Drug Treatment:Vehicle Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:1 nM rotenone Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:1 nM rotenone Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:1 nM rotenone Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:20 uM Fasnall Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:20 uM Fasnall Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:20 uM Fasnall Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:40 uM Fasnall Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:40 uM Fasnall Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:40 uM Fasnall Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:40 uM GSK2194069 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:40 uM GSK2194069 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:40 uM GSK2194069 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:40 uM GSK2194069 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:40 uM TVB-2640 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:40 uM TVB-2640 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:40 uM TVB-2640 Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:5 nM rotenone Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:5 nM rotenone Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:5 nM rotenone Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:5 nM rotenone Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:Vehicle Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:Vehicle Sample source:Zebrafish | Sample Type:Zebrafish embryo metabolite extract | Drug Treatment:Vehicle 3-Ureidopropionic 61 2331179.9700 2328179.3450 2468855.7790 2305025.5710 2372225.5040 2102997.3500 2589728.6020 1899076.5630 2345118.8960 1561736.1040 1484660.6520 2390183.4330 2258103.5420 2560196.6740 3715676.9470 3694650.6910 3582213.4140 1257848.1810 1667305.7750 2220854.7290 2251772.7980 3-Ureidopropionic 90 POS 10584.5991 8520.3417 6113.8857 12162.1703 12706.6108 9473.4587 20728.4208 24679.2110 8451.6187 13069.1368 7680.6796 19587.1281 10515.5555 18555.9204 16935.2902 6500.2812 18775.8396 10889.8865 15382.1026 8282.2598 11355.1009 10518.4526 24838.2419 11956.8451 15094.1491 5573.6568 126166.1466 125907.4914 213368.0733 105165.8956 111219.4730 92934.9221 150574.9969 94238.2196 121945.2328 84549.9754 85447.1490 103453.9007 36201.8955 115117.6186 100699.4895 113459.1597 497259.8603 459983.7699 421391.9815 181287.8407 85946.8906 129835.2514 101230.3159 4-Imidazoleacetic 54 555.9585 665.5620 634.6333 3203.7510 2458.6699 2221.9858 1189.6135 831.6743 925.8937 737.1100 1422.1637 2732.9582 940.1223 1237.9162 1240.2105 1504.8939 430.1303 1363.8364 564.1445 677.9795 875.0838 622.5459 786.0029 554.2941 1694.1724 458.9967 2232.5265 3874.8546 2262.4007 3259.4014 6652.2664 2980.8266 2778.7967 4694.9769 2848.7107 3525.3871 3921.2145 4164.4143 2218.7854 2954.7941 3112.8444 3530.9405 3464.8009 2652.3912 2306.9445 5004.5374 1781.7415 2714.9003 2429.3196 4-Imidazoleacetic 81 POS 1799.9927 4424.3664 1915.0633 7483.6626 11773.5437 4694.0800 1612.7317 850.8884 3580.6066 8615.3982 1988.2526 9359.9698 5566.2715 3107.8044 815.0075 759.1526 6940.8467 2165.4689 2552.5327 2923.7932 2004.5724 1999.3636 1734.3690 3427.0502 4111.5726 3101.6264 28447.0515 35655.4333 27060.5942 28865.6370 39322.0675 14925.3756 44143.2271 37674.4196 18084.7418 22787.2062 36024.5563 21571.2380 24655.6953 22598.6794 37216.1457 38717.2207 20471.3974 30238.0223 30577.2766 35548.9578 28206.4849 37232.3804 34833.6230 5-Aminovaleric 83 1618.8428 2499.6908 2132.8238 2175.6853 1188.6221 1961.7851 431.3588 3447.5841 2311.6399 1563.1394 4713.4938 977.3042 2772.7088 1328.1303 1433.1511 995.5618 2121.2133 1493.7107 2346.5701 1038.3493 2803.6414 901.5141 3149.6718 1327.7310 1499.4107 1317.9984 10113.7917 8081.7332 7987.5106 6415.7299 4459.5915 6448.4401 4365.1463 10660.2514 9825.8212 7123.9103 10377.8037 7334.1154 5041.2675 7992.6829 6099.9262 3955.5822 8147.5169 8713.7175 11158.6833 9447.8627 6916.6000 4767.6896 7005.6906 6-Aminocaproic 69 4720.8882 4823.0961 4669.0550 31948.1466 127920.3000 3389.1851 3389.9555 3055.6375 3158.4362 3328.3769 4820.3397 1935.6308 3414.9016 2469.9361 987.3150 3715.5999 3068.0851 1311.7569 2323.2356 5735.1311 3907.2799 4187.9312 1891.6996 5426.0549 6211.2850 2913.9556 720997.9053 861425.7860 756667.0550 853363.6890 862465.2059 842308.1933 856858.9582 887534.2988 967001.4884 620171.1867 877596.3423 846954.3999 287400.7138 905810.1090 639510.7216 671100.4345 914336.6160 888453.8599 941530.1261 421380.3740 539673.5086 497987.6758 982595.0398 Acetylcholine 87 28651.7467 7341.5370 14435.9271 3603.4728 4624.7494 4067.1523 6970.2681 4056.4612 4863.5084 2485.3203 15545.1580 13561.6688 17875.0129 6663.4994 12811.6648 4023.9269 10994.6162 5712.1794 12367.5879 2121.4625 12865.9151 15985.1038 10802.5439 6438.0316 4159.0731 5179.0629 4444.8245 4925.1204 4658.5425 2891.1420 Acetyl-CoA 303 174.4482 164.5673 145.3352 130.5267 74.4373 71.1745 80.5572 209.5542 167.0323 262.6019 90.3401 85.7528 147.1170 356.9436 150.9369 72.4119 392450.1529 202223.7140 329291.8025 382814.9249 316470.1953 214196.9480 355034.6716 290512.8945 240016.3628 151920.3110 214043.6646 220700.0290 95781.2724 124370.4605 315833.1840 325991.2890 218485.5829 387869.7566 344278.7073 245546.1129 273637.9712 320460.2648 133135.6509 Acetyl-CoA 428 50321.0135 30250.7790 39667.2739 44717.5056 42978.4584 29733.2157 50466.3088 39286.1012 33738.1684 16876.2974 27827.2697 28877.8378 11913.5082 15604.2273 42860.2821 43552.2208 31335.8318 43331.7548 46492.9832 26907.6728 34240.2604 39106.2037 18099.7317 Adenine 119 3848.6936 14278.9664 2658.4511 28647.8476 8034.2668 3155.1623 4173.2258 7668.5829 7077.0660 6677.7437 4516.9169 15282.6899 11464.3628 2384.2211 4003.8251 6483.9369 4924.8289 9042.9196 9042.6301 6718.2298 3254.1592 10031.8469 5307.8991 16422.2718 11684.4413 11747.2639 359062.7909 370190.7162 522531.4051 401323.3525 973953.9337 382376.6245 447634.1569 554066.3775 562080.9743 409199.3394 276153.9671 295645.3580 408742.4206 218997.1747 309794.6385 353960.2511 509047.5787 556576.3528 537933.8314 157992.6013 240575.4935 335489.7075 334599.0079 Adenosylcobalamin 147 74.6984 73.6845 63.9076 64.7060 74.6160 71.6254 186.1257 218.8632 142.7127 64.0408 71.6497 150.1823 68.0452 63.5774 1935.4940 1561.2956 2373.5012 1548.5439 1813.9430 1969.3820 2169.5747 1575.2240 1192.0092 1168.9961 2314.9147 998.4737 561.3435 2252.8281 1747.4387 2564.8614 3261.2029 784.4193 1509.9738 1114.4898 1494.4605 1577.9697 2286.4357 Adenosylcobalamin 341 160.5143 390.6067 ADP 136 102047.6712 140335.5378 4933.4099 40505.0304 4736.4674 18525.3869 24252.4573 19807.4728 13783.0004 9214.0289 6345.2047 16040.2971 17159.2956 25985.2076 51874.5075 37334.6043 15089.2281 20252.6783 29874.7140 19814.9982 16011.5982 16805.2598 19587.5686 134368.0052 50558.6385 30943.9324 7347632.7420 9677463.9750 8420859.0800 10057131.8100 8324989.4390 9037438.4620 7793590.1440 11221414.0800 12752426.4800 5909146.5280 8248608.8190 7176874.8010 1225197.4980 15307660.2500 5553558.4500 5146771.0100 10571255.6700 12151298.2600 13313457.6300 4437888.1150 4297564.1310 3456658.8190 18642566.9400 ADP 97 8867.6751 29.4709 256326.6971 333496.8450 328334.3532 326746.9816 308799.8811 299024.2089 274602.2254 405790.3914 392290.2357 210457.7561 237902.3296 293845.6840 37618.8354 555199.2333 202843.9371 157060.3064 365822.0801 448303.2922 487442.7400 162455.4222 161311.5584 110757.3617 663833.1695 Alanine 42 1673.7986 1343.9050 2635.7668 74922.1351 59826.4444 4513.7538 15613.5213 10817.8409 8191.0527 8909.9251 10978.6044 16973.1246 1561.9614 7819.4501 9766.8812 3716.6959 4012.7530 6936.7143 7016.5348 2650.1701 3858.5228 2679.2040 17494.6089 519439.7498 568550.2550 534980.2571 544043.1359 563769.4256 518578.0797 604145.8673 609248.5651 636877.9704 426666.1729 535193.8917 536001.9711 184770.6466 586381.6707 446505.7241 489226.2738 831064.1874 792272.3296 739733.1642 366199.9976 377324.3866 413997.9197 594726.0423 Alanine 44 15488.1742 2059.9802 3705879.2230 3588993.9520 17724.4214 22487.0237 20265.3185 40435.6950 120348.7421 59001.1483 29596.2221 47411.9192 41040.7191 23212.7543 25747.5853 22212.1881 47938.6297 69833.9899 18940.4099 34529.2807 32508.6038 62617.1794 29606.1999 37268.9730 20243.4507 25912219.6000 28985453.9300 27101190.3200 28109269.5900 27070672.0200 25562545.3500 30148202.2400 30611524.8900 31191046.2500 21718765.1700 26906789.7500 27359081.1800 9119599.5980 30099544.1500 23123822.5500 23572111.1900 44798152.4600 40747287.0600 41629377.5400 21308823.5000 20344384.9800 20923745.4800 27649277.5400 AMP 136 13215.9218 54082.7577 6420.4399 49986.1054 12569.8453 4785.8459 9628.3532 5411.6423 10673.6903 7001.6843 4367.8016 6839.0891 10431.1307 12207.8456 5665.0699 14312.4439 4955.0445 6819.6122 10618.1578 6128.8014 6101.1973 10485.2370 19672.8062 16987.6857 10012.1959 10221.5398 14489590.1400 43658078.0000 15140743.3300 44846107.3100 26943243.4400 43284819.9200 11318313.3500 58170095.0400 54997520.5200 7581088.0200 9525862.6850 9541982.7340 700750.3866 43348724.8900 4811657.1160 3327557.0190 60030186.8600 25772649.9300 27233251.1700 7138395.4020 5273740.6590 2726884.7710 59550929.7500 Arginine 157 3164.0898 6083.4086 33662.2376 2072465.4840 5012.9298 3446.8323 663772.4274 745865.4852 647188.5004 582231.7865 499991.5507 739545.3252 707617.3492 129209.4581 680015.6492 673501.8030 660196.4467 1073047.1550 308546.0137 657004.7109 574981.9817 Arginine 70 196494.3840 405222.0358 166837914.6000 180376456.7000 65749.9463 54967.4684 46535.8507 53190.2418 36789.4536 37761.3117 64080.8024 66461.0742 59179.2030 49358.9582 73947.3462 69474.7779 49328.1488 77290.2694 62780.2939 54496.9146 59018.4270 66045.3411 82182.3905 108410.0248 90422.7904 56101609.6000 66181662.5400 55196734.2000 61157509.0200 54117001.6600 44576606.5800 52818374.3100 54204966.1500 50304248.9400 45295507.6400 64045983.7900 60740742.8400 11125391.6400 60665180.0500 59586366.3500 56188298.7200 109597846.2000 87887852.5900 89685798.0700 28992938.8700 41464996.9700 60073023.8900 51797933.5900 Asparagine 87 2239.3452 4337.6385 5730.7699 1272822.5120 1388000.4460 3978.9425 4568.8677 2603.5585 1426.5105 8005.2598 4178.8571 3454.9742 4435.2393 4926.0514 4876.6739 3425.9974 5318.2730 4962.6816 6461.9726 1635.3168 1461.4625 6633.7618 3135.5112 2216.9896 6251.5905 4002.4834 3099275.9210 3604816.8280 2211941.0680 3206709.4210 3189416.1820 3093050.9000 3510525.0650 3355073.4640 2960525.8230 2973511.6260 3671352.9950 3798108.7530 1513590.3260 4088986.2340 3224360.1260 3373359.8340 3061280.7910 3127462.8840 2827244.2920 1829287.2470 2668366.3680 3244956.3650 3354993.9640 Asymmetric dimethylarginine 70 1911.7360 4013.1147 840.1354 537.6409 585.3875 788.6090 580.8740 1142.5777 663.2718 2076.0191 821.8512 587.7364 1810.1191 367.5695 906.3146 320.2795 761.4621 891.7569 3338.8615 928.6367 1832.9149 1831.2220 800.3506 1608.3121 1912.5973 596.5794 5351003.4050 5823571.7660 4874181.2290 5313006.8690 5493050.9220 5125643.1890 5436627.7870 5600896.7270 5892209.9290 4487907.4730 5738748.2540 5640976.4920 1341056.5760 6098672.0240 5555015.3740 6201039.3010 6011194.6350 6239957.2040 6181108.2150 2343141.7180 4290825.7100 4925209.3420 5648442.4860 ATP 136 89642.4751 83954.6782 4123.0505 18300.5558 2524.4940 5502.0836 7613.6893 7227.7212 3898.1994 5077.5730 5425.3724 7665.8488 5706.3047 3569.6034 26716.4275 21567.2532 12409.5464 15173.9395 9347.6116 18670.8306 6073.1817 9125.4045 12931.4048 96105.2448 45579.2640 33325.8316 13333126.1400 5704558.5520 7013258.5620 10451280.3400 7669692.4330 6906140.5040 9666664.2680 3869985.7680 4041301.0090 7407890.5510 10215515.1300 9321371.8910 1743606.3180 5874917.3380 10399557.9000 10350135.7800 2497567.6250 6315991.7690 5864231.8720 3683170.7110 8046675.8090 9439581.5730 4925961.3160 ATP 232 2804.1425 1359.7293 1542.0439 146.2820 373379.0594 149447.2272 164099.7109 289248.5176 190188.5662 167931.3232 280231.1017 95168.8442 89803.4292 164119.9996 259694.3709 233894.8985 27395.5225 122037.3288 284606.9022 260019.7978 61226.4860 154034.3158 146546.9886 72897.4483 196586.0650 239928.7582 111536.3602 AZD3965 413 306.9510 294.4600 242.7600 537.7730 385.0981 281.8546 890.5921 891.2636 298.3594 1771.6927 607.4159 566.0883 574.6480 532.8442 580.5603 868.5406 246.3293 308.1570 609.0465 768.9108 726.0630 264.4920 619.3522 641.1678 928.2690 538.4063 906.6737 886.2728 1405.6111 292.8011 286.3812 288.2635 269.7035 610.6388 1131.0478 1241.1694 296.9256 706.6584 600.3296 273.2304 beta-Alanine 30 3983.1121 1131.0703 4760.9763 819.1219 876.6533 2276.9452 9584.9728 806.8865 1255.9282 777.4853 1015.3837 1761.3314 644.3061 3164.8281 224.2606 219.1098 1108.5392 850.8164 1985.5323 689.9541 685.6465 3918.9111 1234.1827 4761.6283 2155.0815 815.0231 174443.8879 183815.5051 171143.4607 168973.8457 166683.9058 180967.7789 203043.1164 199403.9451 178727.7015 155401.8563 191001.5130 180277.8200 70718.8402 186047.0357 169334.2267 165774.8423 302023.0297 280703.4830 251246.4221 120217.1408 125684.0729 143213.6458 169429.3799 Betaine 58 195702.9018 658172.1081 494956.3624 108338.3070 673533.0906 555767.9352 329774.2528 606218.5123 966620.8820 526499.1892 236288.8958 237632.1117 842934.4653 488887.1475 163966.4501 379779.1948 381678.4353 209569.0550 274435.3510 451188.8590 509062.9303 595593.2100 560090.1981 520303.9449 240986.4450 235042.1552 306443728.2000 304418493.2000 292195666.2000 282431192.9000 320608158.0000 294662725.6000 307881549.1000 301697060.0000 298390632.2000 285587229.0000 305717647.2000 328396921.6000 303145416.1000 281614477.3000 265116984.1000 296374557.9000 286924625.9000 289030552.0000 302443315.1000 373589433.4000 289984406.5000 285319396.4000 305208648.9000 Biotin 209 POS 4964.6303 698.9391 1074.6669 187.0551 2137.0883 582.2166 1331.0793 1963.7069 556.3077 757.4124 1347.6777 898.9495 3807.2284 747.6720 702.1237 1454.8884 594.4505 1302.5339 1332.5039 389.7598 1214.6196 956.0815 989.4491 386.6135 511.1297 646.7754 1164.7774 669.3841 2314.2694 639.5872 577.0369 987.9271 321.0302 606.2109 1198.1416 760.1187 549.9620 1198.4776 2460.6430 929.9089 Biotin 227 4069.2419 2282.8923 4000.6102 11815.2371 6666.0474 3122.1419 4088.6643 2500.0063 669.3954 2821.5370 7901.0887 7580.3561 4898.9517 1639.1688 2578.8930 4330.6719 2549.9242 5614.0201 3663.4240 2647.8950 5879.7929 3387.6341 3439.1997 2373.5964 3907.6799 2041.1100 2755.8720 6987.5434 3741.7383 7925.6230 5752.4757 3981.3485 2701.1542 4598.2207 10527.2330 9729.4307 2577.4247 8731.0089 16859.1553 4342.6212 2413.5570 1657.1233 570.4435 3705.0605 1543.0085 Caffeine 135 29790.2314 8670.5214 1834.8433 2723.6088 5055.0341 8307.3115 4734.2538 6432.7192 5906.8330 11655.1730 8840.0768 9680.7633 1505.6580 3409.1760 3669.4469 5159.8305 8437.4818 8074.2092 2553.9833 3865.3287 3019.9171 2961.0119 8613.9187 10348.8267 5191.4422 1318.1094 1481.0243 12545.9436 4459.7656 6720.4025 5126.8674 6585.3767 7929.4599 11802.6548 4738.8452 Caffeine 138 5993.2702 5864.5416 7673.5041 3576.0883 5528.2161 6911.3788 2943.1400 3794.0147 2608.8214 3177.4509 4366.9184 4821.0883 2838.8841 4708.8532 2105.8519 5591.5028 4469.2041 2110.1007 6666.8714 3158.4321 4753.3837 1572.7175 4343.5624 3982.6918 6090.7195 1590.2542 1574.7929 4901.2045 4048.8082 2150.6263 2757.8677 4018.7204 5678.4534 2644.5918 3600.6451 1958.5826 3253.8862 2333.1031 1883.7225 2509.0416 313.9341 6054.3220 3339.6162 4353.1385 5264.2693 4165.5697 2404.3731 2685.1365 6288.5775 Carnitine 102 5117880.1510 5430575.1860 2897717.3410 3293012.9570 3973358.2050 4434981.9400 3875522.0540 2568719.1190 3192613.4820 5527309.7490 6838783.3910 6742276.6760 1592963.2350 6176230.6700 6166689.6690 6305447.9930 2020169.0070 2209839.5200 2260876.7730 1287519.3110 4638627.2950 4962252.3650 5164001.8870 Carnitine 85 6556.5442 5212.3590 8640.8794 1415.9833 1028.8407 4925.7520 5722.8493 2416.2713 2191.2665 8353.2306 3417.2149 5009.1154 4398.7449 2433.6480 2223.1856 2369.7653 4397.0352 1277.3461 5220.7483 3156.3924 2686.6315 1944.7942 6694.2207 3806.6672 8803.1689 2702.2594 18205917.7600 20363448.9700 9988288.9790 11756914.0300 13780220.5900 15825712.6500 13201573.7200 9440007.0910 12442300.5200 19007762.1300 23275184.8300 22908588.9000 5879771.0780 21318101.6100 21647883.5600 22770520.4400 7046672.5450 7660981.8320 8106710.7160 4442814.6220 15353189.0700 17519727.5400 18073630.7800 Carnosine 110 6662.0131 956.6518 762.5825 2070.5438 1474.8104 1189.1905 1741.6867 1771.0781 1239.4626 3045.0667 2229.4188 958.1168 1983.3927 1131.5430 1111.3401 1014.4539 19502.7166 1159.8320 1512.6583 1110.7285 2536.5861 2527.2591 1875.3652 1664.8462 1205.0751 2234.4250 3626.8592 4800.2719 6059.4097 5133.5411 3477.9128 1636.7299 8069.3901 4960.6072 10884.2635 2777.2945 6605.8657 6958.9527 2611.7778 3984.8666 5667.0966 3044.8047 4740.8177 6094.9036 14674.8188 7512.1583 4818.0470 7597.6764 3706.2164 Carnosine 210 524.6057 336.6339 300.6627 677.6464 1167.5197 234.6081 712.2656 818.1455 484.3314 942.8083 723.7075 1555.0381 4021.4735 199.8476 236.0280 590.7959 Cerulenin 207 22860.3276 43130.2893 24042.2415 108056.1996 148983.7095 28736.4094 45796.7903 47556.6903 38243.0797 42865.9929 59145.1475 20303.9408 18652.4662 26701.9297 47925.6727 24907.2131 37579.4637 59256.4455 46366.4671 62492.3980 55677.6977 33298.4098 37256.5594 30154.1956 44510.8357 45389.4278 52468.1088 49243.7511 64266.4520 70044.1016 57523.6456 49496.4409 24696.6237 32963.4657 37260.0219 41942.3608 46321.9737 63377.0511 90119.7207 70653.6865 66971.2222 62409.4963 82754.9397 50975.7506 44899.2762 66830.2343 31008.9095 50080.5984 66059.8307 Cerulenin 89 232078.3822 149167.9113 155592.8027 171014.5119 205791.9720 245163.5864 398711.2317 363639.4123 435199.5789 393543.2702 421714.2077 148904.5897 92096.4182 231737.7538 343508.5594 182725.7496 274864.2187 445382.7986 396441.1194 364091.5086 262626.4038 251431.8561 232780.2914 188776.0545 356380.4743 412007.4312 701262.4807 464413.3401 892526.9671 710636.5345 890000.4952 724086.1797 330473.9928 285664.2727 409198.6736 458709.9205 627489.0724 851676.7670 1248622.8810 845347.9142 984818.0135 709319.0166 871834.8363 514767.3331 573113.5269 647834.8979 455343.8955 588626.9216 765750.7919 Choline 60 456.6382 9371.7573 935.6286 333.1518 795.6906 2107.3199 1373.1185 1298.5562 845.4402 902.2635 1891.7294 1545.5678 1048.3518 2448.1937 2213.0920 2607.1112 1901.8476 1455.8562 2004.7621 1485.9541 999.4698 881.3545 1125.3053 4386.3557 1919.0554 2391.5253 617.4998 2057.0826 1649.2420 7066.8535 814.9604 1140.9592 960.4924 1864.7042 1500.9827 609.9489 685.7996 3785.8971 4621.6877 3986.9076 658.0720 3536.3444 2155.6737 11441.7082 1557.4520 1314.1884 456.6857 2806.8057 7411.8614 Citraconic 113 119760.2275 72387.4958 98116.1688 210750.8081 7093.4211 6103.9355 1095.2651 5857.5661 13289.9798 3176.2312 3818.5267 2886.0045 795.4223 11165.0554 946.4622 7886.4212 6226.1036 9736.8923 8309.0604 2328.9340 6215.8882 751.0233 3883.6069 6732.5532 9753.5116 134515.0537 91192.0532 137598.6642 175016.1952 190178.9943 145620.5101 95923.5921 85146.6309 98242.5659 95723.7234 175454.5783 205885.3447 182706.9634 156167.2017 137645.0239 154213.1605 196888.6494 139097.8781 150319.7766 110698.8221 94899.3425 159192.5886 126766.3329 Citrulline 113 1276.4473 306.3796 294.5840 1268.5159 2322.8270 796.7324 777.5438 295.4102 796.1008 1419.4453 339.6042 495.0812 3217.3371 196.3023 1019.1065 999.7940 797.2800 3627.3911 1273.1608 973.0800 790.2594 2069.8318 1766.5507 2314.2764 496.9991 224496.3912 233998.8634 133236.9012 213732.0674 181757.8844 201789.3206 216138.6111 199550.6677 178375.2333 182909.2823 252968.0977 261334.7807 65916.7452 255317.8472 243700.9463 223939.3509 178675.2450 168182.0761 173875.9720 95666.6570 167370.2312 174043.5062 223520.9967 Citrulline 70 4747.8430 3777.9712 8974.6904 43144.7102 44921.6212 15517.5757 14353.3408 26136.0214 38405.7994 45910.0708 38019.6670 25586.4913 66929.6126 17570.8147 7210.0004 13998.3562 21394.5546 28082.9368 99258.7277 36618.2161 22698.8621 37810.9372 28247.4479 36189.9906 41059.2452 17116.4523 5608169.2450 7493710.9940 4018808.4560 6435052.2130 5652549.3370 6983477.9720 5189473.5540 5626694.8610 5152817.4060 5777942.8970 8531570.1200 7440338.4160 1966110.1840 7175251.6240 6660482.8590 6650202.3320 5097050.2340 5110360.2900 5349818.1350 2932570.0370 5307363.9760 4409087.4680 6800400.7150 Creatine 114 308.7757 797.8097 588.3366 5094758.6480 6227048.4040 5140484.7040 5745117.0810 5618170.6830 5489791.9910 6110660.6640 6317523.3130 6606754.8310 3989954.2270 5746018.6400 5971134.9950 1821498.3260 6010686.9530 4269827.3220 4448051.5270 6239142.1260 6226390.9340 5997066.7360 2968966.3720 3919027.5120 3831786.4200 6505857.0530 Creatine 90 4188.5973 6181.6799 3277.6402 1094.3033 2325.0705 5688.3361 25386.0878 4467.1244 6920.1570 14874.6481 10091.4357 4226.6892 9240.3545 4089.8729 3359.3369 2579.0893 67519.2099 7475.6279 8793.7788 8235.8284 41971.5953 29372.8737 35692.7900 10267.5519 10700.3062 5935.4933 187954206.3000 213212413.9000 194432274.6000 201355484.7000 208763514.0000 197157435.5000 213170631.2000 216585486.1000 219269179.4000 170330415.7000 202998665.4000 204724952.9000 96822486.9600 211560342.2000 171725500.3000 172943144.9000 208069801.3000 211377583.3000 219397069.7000 137282125.9000 159956786.0000 156310300.6000 221028873.3000 Creatinine 86 4719.3786 4937.1755 5087.5521 14251.9591 7473.2785 7174.1945 4436.3544 5251.2416 8109.8499 11496.9560 10541.8861 7051.3146 5636.1592 7504.1105 4350.0859 9621.3439 7922.2183 3897.6221 3550.2032 5246.5892 5589.6340 6371.7617 3782.9036 3830.4335 4618.6293 5760.3941 9330.4282 19802.6475 10681.7820 13809.9862 1771.8368 14669.4149 7427.9886 14109.5389 6159.3791 9784.9554 11340.9660 13987.3438 7007.5470 7247.3970 10103.5773 7871.1477 6337.6920 3776.5970 14767.2521 3660.8717 12870.9217 11379.4343 8188.2975 Cyanocobalamin 147 115.9842 111.1371 58.8755 645718.9690 573841.9421 111.7715 113.6288 90.5176 177.7027 90.2393 56.2062 88.8216 58.2614 114.0889 168.3855 170.6583 116.8240 274.1204 138.1776 136.8507 138.7944 129.1808 210.6159 138.8113 209.7749 227.8054 96.2683 263.1781 265.1938 276.3434 69.5309 127.3889 288.5258 94.9438 274.8936 62.7757 371.8917 209.2113 Cyanocobalamin 457 68332.8949 73892.5461 Cysteine 76 3690.4505 1641.7615 840.3259 165307.0756 146838.6329 2220.2584 6256.0392 5026.0484 3937.8908 2286.4203 2892.0846 1539.1820 2777.7314 2650.9252 1853.8749 4192.4427 4224.9623 5585.3721 1818.5198 4618.9077 3107.2389 2722.8548 5604.0458 4261.8543 5580.7670 6016.7063 46767.2545 92170.8891 29619.8633 66114.4880 33209.1670 34465.7462 35369.9403 59273.3669 22692.9441 65378.3534 55166.6187 45599.0140 19922.1308 115454.0995 70228.7116 38287.5238 45115.7249 39258.2426 42057.6455 23823.9375 60837.9527 45528.7869 65749.4411 Cysteine PAR POS 1361200.5920 6922.7168 99114.5937 1194319.5230 872170.1366 38147.7801 15794.6261 50114.9327 35597.3799 21484.4451 175936.1906 19385.1884 16646.9162 35065.3929 21811.6033 55396.0867 71177.5026 45491.8322 14521.7145 92807.2284 9358.2001 47024.7163 35871.5592 375577.6472 451924.4121 302362.6761 409584.4675 297689.9269 292116.1227 367978.5510 453382.7156 321918.0243 552834.4584 377156.9336 36190.6416 739795.8418 567486.4113 425769.7806 450827.0814 401297.3308 378542.4869 102059.2336 316325.0036 420266.5715 375494.4641 Cytidine 112 1986.4922 4328.4148 2445.8512 1419.5124 1266.2115 875.8344 1325.9128 2348.8565 2904.2171 1664.8481 1670.5907 3219.0205 2681.8933 827.9936 1950.5408 1760.1456 12691.6494 2471.5156 1098.8789 1215.6246 1361.6089 1292.1601 3370.3372 840.9165 1170041.3860 1626569.0260 1776671.6990 1693554.1760 1115508.8470 1452336.0980 1164271.3250 2248872.6210 1565485.9170 831421.9182 1133828.9480 1256594.5260 363936.4201 3058513.2020 1193384.0320 1207415.7270 4865651.5590 3634317.2610 3747469.8180 988967.2684 763823.5200 1003786.4610 1053660.6900 Deoxycytidine 112 5542.2282 5383.6913 6438.0800 5436.3931 1320.3171 1687.8145 4727.9918 1901.5154 2555.8700 1367.9730 5108.9757 2065.1909 2656.8336 3002.0163 1379.7143 4089.8620 2340.6805 1728.2264 2484.6270 2742.6147 1246.2961 2648.8968 3282.1454 2144.1670 5077.9250 4698.5757 1423392.7720 1819755.5640 1549060.6660 1538913.6440 1535483.0910 1527544.0660 1650256.1480 1822639.5730 2199527.8460 1471830.8230 1823525.4410 1877445.8520 657759.3551 1897411.4260 1601144.8180 1640709.9080 901422.6352 1220689.7910 1250798.0840 769499.6093 1296621.0380 1432642.8610 1557285.3830 Deoxyguanosine 152 1056.4791 1504.2503 1330.7967 890.7944 2690.8921 1066.4823 952.5321 414.5651 727.4249 1286.5824 1063.0057 986.8678 851.0654 777.4928 1379.6103 846.9138 965.4232 1686.9899 1545.2875 518.6338 558.1569 464.5119 1261.8126 724.5070 2251.0182 1177.7569 184704.4775 188520.1414 205079.0088 180754.5534 208208.5129 169954.7659 180365.4172 197898.6742 225457.0865 166063.8452 179420.6965 198160.8972 91994.8443 204594.6214 194449.2933 228345.6250 127297.0261 184780.3782 182836.3087 134686.6512 146518.0643 167093.0066 193550.2994 Diethylsuccinate 101 2963.4008 2740.0826 2712.3287 2538.1287 2008.7241 2438.8034 2765.4801 717.7167 1624.6182 1909.0993 1139.3427 1655.9860 2806.6141 871.8461 1777.4396 2477.3392 1459.4402 1630.9169 803.0250 460.7354 1068.6721 1073.4738 1037.0784 1422.4047 3354.3011 1520.6530 1636.8002 2200.5904 2891.3821 1979.5844 4423.6351 2127.9155 2529.0508 2490.8850 2060.4857 1072.0300 3453.7802 1833.5678 3071.9289 1262.4286 3218.1100 2266.8521 2596.7837 3741.6095 1983.9735 1896.4594 2803.6101 2225.9234 2345.8193 Dimethylmalonate 101 1994.6402 3201.8385 2518.1633 4177.3026 1803.3167 2326.8374 2218.0519 1607.0032 4667.5295 2410.3552 4703.4522 2320.1543 4722.1918 1572.3123 1957.8135 963.8533 5423.1022 1933.7104 1275.2508 2019.3731 899.8341 2853.3834 2287.1926 2113.7168 1460.8414 3483.7475 663.7822 2037.6837 668.1122 1352.4574 1020.2763 1008.3335 2329.1654 2658.1164 3777.1101 1358.0524 1207.8116 2668.1717 629.9375 2001.3500 1783.7922 2540.8888 993.5639 672.2909 1683.1404 1330.6467 1005.4434 1615.3391 DMSO 64 1684.1989 3951.2862 25179.6573 192785.9305 306181097.9000 291096313.4000 287697005.0000 774453921.3000 794775060.7000 756103191.9000 928916755.7000 823044178.1000 959106805.6000 1006129430.0000 897121569.2000 910914691.1000 941757799.6000 888069599.2000 995100604.1000 309404686.5000 329896651.4000 349559118.6000 956040803.5000 982760285.1000 928340952.1000 418557541.0000 84365029.7700 42889703.2000 473354103.6000 230568707.4000 130231043.1000 252087748.6000 636424100.4000 337553320.4000 187408295.2000 245513922.9000 256279710.5000 71516939.3100 519178949.2000 339861727.1000 310941905.6000 22399476.9200 93655662.5500 92883298.3400 19336869.5300 432439712.5000 520364456.3000 484672903.5000 Doxycycline 321 993.7877 473.2831 951.0769 961.1434 516.1866 514.8956 930.7147 1002.5541 461.9022 Ethanolamine 29 133.1956 254.3952 541.8050 473.4632 336.4064 115.3938 257.8913 192.5682 251.6692 131.7906 243.9419 416.9021 359.1760 85.9491 183.0504 125.4908 340.9467 412.2892 193.2033 114.3291 303.7654 162.9901 481.1590 401.8692 194.4475 275.6716 70313.4588 89347.8123 66316.8583 76333.3689 98192.1359 59386.5880 71738.1121 82790.5702 87032.7997 62985.8952 82438.6495 83167.3139 19599.6477 78243.5915 70205.3139 77095.3369 74412.8966 77187.1382 75962.9380 30688.8749 57543.9606 69686.2393 95740.7495 Ethanolamine 44 2988.5040 6308.2511 3029.2675 5379.6806 6972.1978 2256.7420 5596.2676 5221.0774 4758.5474 7259.9712 1594.4211 3051.1305 2459.4643 6205.1263 14155.1256 4753.1778 3139.2453 3080.4940 2426.8273 5496.3377 2431.7359 4262.7638 5338.9832 4932.4229 2065.6757 15272.1174 2043615.3850 2499515.0510 1882004.1830 2170811.8390 2696799.1200 1599124.5630 2013371.5090 2369167.0240 2443937.1320 1740482.1150 2314535.8250 2361572.2290 486636.1459 2238836.9230 1984026.9640 2189768.4100 2083611.1700 2128487.2060 2134133.8390 847267.9923 1636327.0510 2041839.5730 2682007.2640 Fasnall 218 1198.7009 4726.6843 5975.7387 9135.4271 36116.6588 37005.6366 39185.9286 37330243.0800 38885212.8700 39700325.9300 74198220.8900 81439109.4400 74646422.4300 37051.3778 23235.2681 50051.2336 220675.4484 228395.8950 179365.0948 14143.4950 4071.2216 8504.9135 1125.3517 3386.5644 1224.5575 7515860.4380 31062.1056 27294.4699 27092241.7300 12885549.3900 20684914.4300 20125388.3900 49695438.7900 28154695.9600 8643.1703 7249.5030 6165.9080 11710.7246 393820.8123 230686.2092 93420.2119 33966.7305 23301.1944 23115.0937 87850.4816 252578.3626 99839.2565 77721.3748 Folic 295 916.6660 2504.6640 300.8717 2527008.1680 3019963.0110 3275.1700 577.9047 3112.6697 2915.6259 1773.0749 3152.6066 597.7984 574.1168 528.2862 3136.3185 2386.3429 1239.4913 797.6364 4515.8159 2139.1453 2849.5788 1626.7997 978.3916 2085.4973 3090.5521 5487.8379 482.3109 492.6928 170.1154 171.3122 325.1922 481.5546 172.4921 324.3140 834.0802 343.2329 167.5621 100.8884 353.8319 708.0954 329.5985 853.6022 1483.0700 824.6203 518.1172 823.8196 324.0716 326.3211 Formyl-CoA 428 278.6657 92.2077 179.1877 200.3150 190.1739 94.1197 282.4429 232.2349 99.0477 96.7106 191.2397 95.4163 699.3397 1137.6151 1018.9916 469.5839 1167.4202 569.0808 686.0398 590.6884 353.8558 457.0496 1288.0982 903.8786 114.6568 352.3573 456.9926 236.0348 683.1357 581.6875 1257.8352 1457.4584 460.7428 427.2781 1414.3186 GABA 87 6022.4931 1634.7718 2485.8824 1866.8583 3973.4610 2171.4724 4254.8978 1750.7238 1554.0350 2864.4913 6960.5076 2862.7401 2284.2649 2438.4668 2134.0848 2323.6320 1972.4917 4624.7911 2681.0272 834.6277 2869.3137 1645.9926 5104.3083 2479.9683 5209.2910 1748.4610 5227712.3040 6273399.5630 5123130.9190 5737174.7160 4783265.7580 6377011.1880 5981796.9530 6439597.5620 5768848.3780 4328691.8100 5839450.0570 4577966.8560 1738611.9820 5361906.3070 5643800.3630 5714358.6630 6488280.0420 6777664.0990 7049135.2930 2755484.4980 4276071.9480 4590762.9110 5123741.3640 Glucosamine 84 1006.9002 1804.9680 1366.5641 16906.8758 30428.5695 1013.4655 511.5076 275.7469 456.7830 1076.7031 475.3780 1120.2094 2127.7984 779.3403 2834.3486 1003.6480 1758.0715 1358.5780 1763.8905 495.0984 547.8340 678.8284 2235.9983 1282.8646 1218.3851 2033.4959 501.8672 2212.5175 1985.2279 1851.9488 3156.1605 1003.3952 1790.0281 1538.6211 3403.3494 2137.3921 1045.9382 2232.6501 1630.8936 1745.5048 1738.9428 1362.1613 5050.0703 3323.2026 3162.1087 1304.5885 3190.1537 1810.7959 2214.7437 Glutamine 101 18974.7164 6429.2953 9213.5589 48371387.3400 51378051.4000 4439.9343 2963.0488 10653.3774 2797.1180 9946.7098 3029.0483 6925.3635 5228.3487 7343.7951 4081.0789 3579.2761 6271.8026 6937.7648 2114.8715 4253.1150 3906.5932 4024.5306 4973.4378 6102.5132 5594.6981 4220.4061 18749564.3000 20824174.9200 18354844.4400 18175328.0700 19088666.3100 17350525.7100 20388875.7000 19583500.7200 18666905.6400 17437128.5000 19697742.1600 20356058.9100 8126722.7360 18706913.8300 20802534.6000 20510507.4800 21379612.0500 22334722.3500 22476703.4400 11860761.8100 15997378.0800 19727205.3900 19917444.4700 Glutamine 84 9279.2486 13110.1759 10710.3925 81902883.6800 84511101.8800 4263.5263 2863.7712 4031.4255 2962.4959 22087.8678 8360.9417 8873.0293 3978.7703 5645.1102 3195.4754 4597.6891 10433.9814 8230.4193 5657.6094 6169.0963 3290.4884 9100.8057 4434.2016 14408.3607 5764.9980 10418.8120 34580884.3400 34150565.8000 32873977.5600 30351036.1000 35358847.5100 33473500.9200 35850493.4000 35636276.8500 32124095.4500 31384268.7100 34353363.9700 35587435.6300 12823365.9000 33672204.6000 36081725.8100 33406768.6700 37414794.6800 39379129.8500 36905390.9600 20101421.0700 26149737.0700 33054110.5200 33633497.0500 Glycine 30 3045.4779 3539.0911 2863.6947 897557.0949 896660.0421 4374.5116 3291.7648 4357.6282 7569.8245 7763.5560 8571.7858 15239.7655 5226.7109 9645.6072 2754.9003 2517.9479 5737.9392 7205.4858 6864.3926 6160.1911 4642.6368 5307.9133 7106.8094 3283.2209 5924.0514 7946.0101 926682.6935 1017174.3660 980178.8128 929878.5775 901475.9076 925599.0081 922832.4115 993322.1056 926044.7623 849539.6706 967716.8748 932456.5503 317684.5774 1191482.9930 1071965.0340 1039473.9580 1353557.1000 1257095.0250 1173202.5620 630801.7200 838054.3774 818424.0482 997852.0508 Glycine 48 933.1280 105.9487 197.2307 213495.2576 223452.7062 817.4473 381.8966 247.9513 397.5216 3143.3305 509.8361 139.2249 425.5427 498.5596 817.6891 299.0186 419.9067 175.8997 417.5868 605.8832 745.1205 226549.1780 180983.9469 215488.9276 196665.7055 220457.8795 167672.0654 196361.3635 209863.0164 223819.5125 221093.5611 189799.0779 211276.9777 81013.2841 271025.7760 241719.9382 174760.9855 309814.0397 329267.1058 258285.0529 107506.4102 217971.6883 192183.8865 205010.4470 GSH 290 4109.9113 40200.9812 2455.5060 5217.6217 2039.1674 918062.6266 893850.6101 731709.2205 907140.2140 784133.9435 875595.6761 915057.7810 882318.3872 819851.7965 696447.3235 977398.9609 1027076.6040 310596.7186 964337.3047 966990.5317 1036936.6360 734213.1769 832693.0264 751055.6308 507526.5837 751373.0936 882613.8415 894998.2060 GSH 76 6881.6128 17455.9371 6327.1722 50421.5452 19439.4162 6349.5680 5185.7597 6597.9144 6528.3869 4512.3772 6256.5381 5533.2055 5149.4902 4234.3470 9960.8405 11663.0665 15689.9482 5715.3356 8376.6222 7563.7385 7208.4906 7121.9402 7285.2982 5260.0916 5077.5979 2104.2581 14298212.7800 14893580.4500 10654063.4500 13920114.4900 13178097.3500 13469620.6200 14805668.0500 14922637.7600 14099208.2800 12879863.8800 15003376.0100 16516004.3300 5908248.4520 16105040.9700 15688567.4200 15964662.3500 12544459.9800 14446105.8700 12125138.0700 7675217.1660 12235848.7700 14506232.7700 14920551.5000 GSK2194069 344 311.4898 343.7938 1271864.9360 1452418.9520 1516735.7810 291.9268 331.0885 40784547.8400 37003187.9300 36552388.9400 3957.6736 1570.0565 325.1901 55923.8645 49007.4425 40386.5762 875.1085 613.6822 839790.6857 1998936.1040 1601254.9780 4174.4583 93391.6596 2847.6475 8550.8755 21030.3037 43315.6241 25692481.4200 25282676.6900 26318757.5800 18562839.0300 76195.3379 30281.6254 59361.2563 344459.1221 294393.7403 304217.3059 225343.4936 10498.1927 39687.1309 16610.5482 Guanine 135 3477.1596 4469.3135 2738.3862 10060.2686 8984.0625 829.9693 1869.1984 4511.2164 2785.0164 3594.7806 2730.5346 1513.7655 1893.1521 2113.5921 1441.5355 1414.3029 1673.5341 1136.3503 2942.4105 1988.7058 964.8830 2029.5703 2369.9348 3875.3964 3733.4124 1653.5983 20020054.2100 12448920.1100 17867040.1600 20300336.3500 25195011.8200 22336880.6200 23216153.6800 16026165.1700 23682936.2700 14005753.8700 16049330.3600 16242084.2400 9680264.5380 12405629.8800 19521554.0200 24260871.5600 14075746.6900 18942007.8000 20338178.7500 6927248.1370 19909526.2900 16166281.1700 20625011.1000 Guanosine 152 619.9400 655.9062 895.7053 26805.1028 10311.0954 574.6866 748.4994 710.4087 6906.5102 7492.2030 6684.3044 2354.3655 2620.6467 2320.9990 945.7165 729.7037 3073.6235 1123.0836 5082.4016 853.2003 1340.1643 1145.7009 484.0391 1068.9424 3473.2801 1569.4917 756522.6650 851481.4759 602388.8148 1001593.2010 811113.8909 954492.5576 1014712.4470 1260276.3050 1257133.8060 655364.7116 897391.1957 870403.2586 361772.7346 1626912.3040 790136.2879 1071027.0730 689937.8426 670845.1305 631816.2963 305325.7017 695219.5545 585827.9951 1074189.2620 Histidine 110 POS 6459.7981 11740.5508 17134.3057 21000679.4800 10987685.9600 3037.4897 1323.3891 3222.0934 7028.5860 7484.9734 17103.7919 2946.1379 14563.3674 6722.5590 5702.5080 3229.6604 8987.0705 6621.0709 30502.1514 7819.3608 7742.9605 9575.9414 9528.6966 12894.9716 18468.3143 3625.4197 10947691.2800 10886611.8400 8726489.7510 13534775.8000 11467767.6500 6150774.8810 9640278.7210 10062695.4900 9377222.1210 11941696.8700 10644347.1700 11787530.8000 3653333.9010 13300167.4200 11352259.3600 11218720.9300 11379474.2800 8251029.4940 11173826.5000 3267099.2510 10648004.7000 11098897.7600 6331140.7300 Histidine 83 505.4481 1344.3532 1249.7561 1186541.6390 653289.9343 315.3383 90.6354 368.6377 580.7792 80.5861 316.5214 166.0775 322.8491 163.0112 857.5911 162.5638 80.0479 494.2301 886.6662 1762.3949 438.8407 160.5523 583782.1685 675538.9979 335331.0634 608130.2641 822238.1111 517612.7506 361225.1246 498018.4246 953421.5643 653785.5535 696203.9699 414009.5723 267652.5916 905901.3330 632634.2292 629145.8056 705664.8948 591525.4062 497667.7542 156905.9334 584723.7733 682622.9009 585623.1283 Hypoxanthine 110 4571.9046 4243.7278 3952.4069 3174617.9040 3590158.4400 3152.4768 5544.9404 3732.6735 2596.1859 11138.6406 6081.7500 5640.6410 6205.1911 6384.4007 3477.3756 1969.0016 29316.0131 4152.4184 6948.5284 5816.4821 8539.0483 6101.1110 11141.9178 7553.6771 3445.5704 4676.9982 19480449.7300 19999849.1500 13962725.0900 18903347.5800 20322388.8200 21917217.9000 23588230.9600 20806323.9100 21864818.9800 18003091.0500 20568517.2400 21672877.2400 10061960.9700 21136735.4400 20422002.6800 21709603.1900 19432272.8700 19328898.4200 19410222.8200 9024885.0380 14926354.0600 16648177.3200 19558331.7300 Hypoxanthine 67 488233.3795 500360.2223 111.8673 1197.0381 994.4958 3020882.4270 2901897.7390 2217032.8250 2684241.2780 3061272.3840 3299281.5830 3650222.2300 3051123.7160 3236856.9820 2854543.8330 3215634.0090 3193711.6700 1557873.0370 3115762.5790 3082040.0170 3153770.5600 2830698.1640 3202133.7940 2890235.0610 1391140.0600 2177981.2480 2478775.1710 2978721.9110 Imidazole 42 5919.2435 2490.1426 8082.6928 4820.5989 6665.2650 3724.8781 4225.4509 5379.1304 7008.6776 3352.0450 5605.6853 5328.2343 5234.9071 3493.2596 1958.8629 3168.9692 5391.5534 2333.9381 3848.9356 3218.1875 10669.0747 3055.2044 5406.6519 4433.4053 3576.8636 6422.8366 7321.5812 4496.3871 8757.5138 4294.6192 9529.8368 11420.9088 3042.2511 12486.7508 16401.7190 17681.6069 10283.4268 13125.6581 3123.7307 12223.8528 12479.0980 10920.1090 10904.4363 8881.2719 5276.9200 10614.6471 3681.7264 5237.1575 11980.1453 Inosine 137 4737.2355 1831.0583 1705.0522 47771.0143 49771.0423 2196.6676 4961.1531 3166.0696 2281.8682 5096.9803 3172.3763 1191.8484 2002.7483 2798.5893 1073.5312 930.3094 16347.0425 3209.6740 9500.5067 2174.7285 5734.8121 1055.2010 1970.9903 1715.9000 2368.7513 1627.7338 8618353.7780 9238202.3780 6398548.3310 8254612.3610 8836906.1950 8628674.3980 11014420.6000 10195470.6700 10363570.1600 8012198.3400 9984613.8490 9586719.8920 5347037.7040 11652810.2300 9544964.3140 11774217.3000 3272348.5390 4282110.4330 4296192.4250 3568497.0140 8588601.3080 10146507.7400 11504930.2600 Isoleucine 58 775.6708 2539446.2690 2232788.2320 570.1426 611.0994 1118.5560 862.8386 1581.0376 246.2840 3696.8521 1919.9703 2555.0949 1737.0817 715.5692 2126.2475 2995.5998 1880.6559 203.2886 1150.2954 608.4957 690090.7364 691143.2123 792675.0866 669968.9405 732764.3946 609316.8892 722462.7731 790012.0179 764355.8188 560886.7541 736199.5887 713080.1087 203177.0733 651452.0237 628205.0657 673125.7108 1197777.2650 1065961.1990 1164072.1420 530941.6909 499435.5479 680004.6828 664762.0087 Isoleucine 69 1535.0947 2536.0182 4842.0428 51267064.4900 44461516.5400 3845.4017 2807.9999 2305.7046 4991.3040 31898.3841 9600.6681 4553.1393 14282.5097 2552.0757 2589.3224 2976.9972 6830.2520 48167.5321 12695.7779 4078.1013 10791.8115 15050.9543 19075.4755 4430.0167 6083.9195 1726.9956 15800627.3100 15388523.4600 18888274.4200 15610278.1700 17109097.4000 14087341.7800 17253964.0200 18083859.9200 16728012.8800 13602445.3500 16014043.3500 16720053.3600 5019251.0410 15762432.0200 15268681.8800 15796908.9600 30423286.5000 28751453.1600 27955238.1500 13416130.1600 11443753.5000 15498976.0400 16123076.1200 Kynurenic 144 POS 8199.1933 5270.8464 6645.1814 79367.7213 74716.8152 1866.5856 1887.3293 2339.4206 1370.7018 4075.5181 3207.5397 1010.2692 3734.0038 3274.3187 2674.9072 1259.1356 1944.6014 6078.1129 2586.9943 4903.2917 1886.1649 2311.4337 4155.8342 6519.3382 2238.0041 3393.3331 30195.2042 26965.2368 39649.8916 36154.4096 31068.3014 28909.8606 26060.1687 30891.0406 32803.0614 16944.0637 20409.9439 28008.4521 26344.2528 29392.8379 25173.5056 32847.8472 39799.4445 40000.1598 37599.6971 31007.9309 16526.7572 26556.6774 32689.8030 Kynurenic 162 7597.9125 1198.0820 970.9363 6726.3451 4895.8947 877.1701 293.1235 486.7197 104.9821 143.0271 356.5583 375.7843 106.5791 897.9617 289.2133 569.3811 474.8269 966.8341 293.1037 9265.1422 9524.6347 14085.5945 7892.1085 2300.4433 13737.9186 4615.2127 518.4974 10889.0714 6318.6732 9200.6659 11267.6711 229.6535 6946.6957 10577.9507 12764.0692 14843.7666 12975.4124 13585.7822 5987.2640 506.3044 1652.4188 8938.0527 Kynurenine 164 337.9879 1212.8571 385.2607 143.2894 3688.9771 279.9481 734.8523 852.6462 584.2726 1248.8693 300.7249 Kynurenine 94 749.5239 352.8489 281.0195 1551.3204 2421.5192 561.3261 216.8995 347.9064 164.4308 534.9456 677.4687 337.7814 369.4136 570.0433 582.1059 439.7967 842.9769 393.7886 217.8339 612.7607 1211.7095 476.8735 275.6237 453.5986 540.9094 277.5952 3461.6670 2419.9573 4384.9723 2513.2265 10583.3492 1224.7511 3203.0763 2314.9700 11013.8289 4593.4420 1664.4257 1518.5882 2957.2912 1738.4305 2350.9378 2697.8783 3908.1529 4798.8140 2850.0031 2602.3786 1019.2831 2334.4338 4895.0299 Leucine 27 57.6233 55.6952 1600790.0570 1853545.9080 641.5720 59.1052 349.0091 534.6627 536.6361 479.0725 1204303.1750 1375903.8860 1392772.3830 1242000.2420 1371305.6520 1170285.8580 1293791.3130 1297806.0100 1334928.3940 1010310.4450 1342044.5170 1369476.1600 551379.9258 1340362.1460 1220549.5120 1240377.4880 2296236.9970 2060788.0740 2087204.5210 971536.8713 868922.3678 1240200.2950 1223570.1160 Leucine 43 1858.3883 3685.1384 6262.1060 16053898.8300 16050483.2500 7881.3877 3214.2040 6578.3564 2699.0869 12687.9219 5861.9566 4766.3088 10343.2583 3938.9058 2166.0649 4614.2029 7476.0846 4301.4565 12323.2433 4268.6980 15931.4566 12439.7039 4258.8161 3181.2265 11342.0517 2482.2159 10164681.5800 11231459.7000 12132663.5000 10621781.5800 11230327.5500 9977924.6570 10387439.7800 10268738.0200 11507318.8200 8794110.9650 11452238.3400 11707418.9500 3535515.9560 11277753.9300 10099582.2100 10404144.0400 19720536.2000 18414118.7200 18268299.8700 8177230.3020 6734929.9300 10759884.9700 10479705.8800 LW6 135 3787.2498 1639.3713 2557.3849 3353.0081 5143.4293 3841.0184 6861.8717 2485.7241 5284.0793 4586.7725 4013.2636 3884.2432 7021.7476 4456.1929 1885.0456 3195.0326 3025.0920 1553.2217 3356.5559 3312.4914 6872.1409 3540.6238 3104.2956 2627.0609 3309.0876 3110.6905 4670.8053 2754.0257 2488.8142 4948.8303 4531.1330 1703.5244 10316.5472 442.3452 7344.6637 1260.8605 3122.7497 10148.1047 2312.3980 10141.5066 3023.4905 1367.7048 1829.1302 3715.9968 1034.4253 2383.1240 5150.7916 4471.8423 10341.2992 LW6 180 668.5223 272.5783 338.9971 Lysine 84 800.9004 97995.4514 95710.6990 46768028.3800 51163934.9800 14833.0529 12124.0666 13634.5199 8703.8706 20884.7079 13751.7890 7727.5251 21542.8534 17151.6612 21001.2917 24200.5120 19958.1229 8791.0222 11734.2766 13942.7321 12826.1763 14303.2862 16928.1346 59110.8249 33190.1765 24527.3185 27063959.2900 32741066.4700 27372540.2500 28723429.2400 26084164.7600 23116100.3700 28172537.2400 29034325.3400 28841936.9100 21931289.8200 30065296.9400 28235322.2500 4573946.3270 29685478.3800 26493641.4200 27007278.7000 58155015.1500 46834796.8700 46165914.4700 13215661.8300 19152388.8000 27093937.5300 24619588.2100 Malonyl-CoA 303 77.4108 62.6208 57.6177 120.7094 121.9248 61.0080 114.2284 108.9584 124.8235 192.4359 65.2759 63.0866 112.3144 73.1647 66.5042 223.6544 124.5838 72.8023 1697.6247 1335.9796 608.2141 2601.4736 1713.8695 1289.9878 2217.1577 311.0510 550.3543 375.4311 546.9898 605.7476 155.2800 675.6628 1260.5915 1154.6385 526.6938 459.3854 608.2455 758.1942 466.0703 582.2796 1444.7119 Malonyl-CoA 428 87.7285 581.7542 300.5017 191.7621 454.2672 226.8954 397.8370 77.5160 109.2407 44.4255 26.0300 1216.3192 Methionine 104 3176.8599 2617.5796 9987.5446 47880993.4300 48436604.5500 3188.3990 1956.7840 1688.9110 2768.7048 12883.4829 4748.0310 2637.1971 8141.8329 1647.7468 2977.7875 1508.9675 2957.7200 4183.5490 6978.0403 2743.3844 10000.3139 7239.1165 13750.2629 3321.7841 2421.4123 2601.5678 44302945.8200 47547187.0500 38467198.9500 44091755.2100 43268464.0500 39891970.1700 44327175.0700 46319082.4900 43776549.6500 40098357.3700 46884217.2300 47640916.3900 15529612.7700 43030201.6400 44236282.8100 44713421.1300 52077922.2200 50758146.7900 51945263.2600 21687300.4400 36538431.9300 40477403.2600 43438008.8000 Methionine 61 94.7069 673.1669 1433.8686 21599665.4700 20327524.3600 1412.2644 274.2498 161.8874 1067.0960 3882.8559 333.8778 290.5376 18617316.9200 19761549.3000 16039124.5000 18363699.2300 18557580.1300 17114628.7100 18348394.7600 18643885.7900 18872293.4100 16472617.3900 19654936.6900 20617465.1600 6405326.0190 19345985.4500 18013488.2100 19477635.2100 23416768.5500 22307917.1400 22000765.5500 9745474.7380 14564341.2600 16580255.9600 18028348.8200 Methotrexate 134 193.5052 391.0301 1170.9470 462.6964 243.3400 1456.1538 1168.8695 696.2915 692.9271 1402.8084 937.6196 464.1403 1153.9927 473.3014 680.4371 924.3812 1385.0783 962.7796 460.9806 2821.9816 2618.8923 1123.0452 707.6496 1401.5899 Methotrexate 308 396.0941 1369.6251 573.5822 958.9593 828.7532 1046.9458 575.3314 758.4266 1187.7425 963.4383 1970.8416 1519.9292 960.9009 398.3499 201.9321 396.3608 1151.3172 982.7188 1182.9473 1161.7304 1513.1659 569.3302 985.4464 802.7257 13785.0580 25563.5030 12686.7511 18577.2105 18706.6380 15824.6370 17714.7786 20888.7338 16069.7295 17305.6229 22668.1790 14735.7385 4961.9061 17585.5857 16523.3639 15848.8003 24167.6293 18594.6562 17949.9238 12038.9165 15836.0500 12761.4067 20173.8487 Methylcobalamin 147 320.8650 113.2245 131.7956 289.2388 376.8050 65.2516 143.6314 74.9875 63.8487 80.3919 56.6382 42.8868 263.9455 36.4587 79.9073 116.1043 20.5349 223.3613 102.0586 130.3596 21.3342 65.1452 61.0576 133.0270 117.8223 101.2893 1117.7303 1334.1301 2741.8108 1001.8600 1757.1230 1725.7833 1936.7589 2055.8136 2482.4166 1285.0386 1862.9636 2192.5826 350.7771 1696.3366 2884.6274 1754.5253 1849.4156 1950.3883 2375.5518 1042.9664 1492.2678 1644.7580 1914.8884 Methylcobalamin 636 Myristoyl-CoA 428 103.0583 163.6918 100.7185 92.7056 99.9744 172.3382 100.2872 100.2424 1314.3102 724.1566 1501.7153 978.6135 692.6691 487.7208 475.2712 210.4112 205.4283 702.4823 830.8434 1033.6804 299.4132 499.3092 381.9366 522.3729 728.9262 706.7705 629.3670 208.8321 1322.8370 301.1014 898.1479 N-Acetyl-L-methionine 133 7008.4980 10642.1501 5191.3887 9973.5878 14143.4252 12955.0735 1741.8863 4598.5067 9003.8525 5723.3828 5680.4622 5705.7269 14533.6248 3294.5924 2996.3697 9780.5811 11460.9379 9304.8252 8054.8322 9090.8255 14678.5122 1355.0345 11011.9008 4079.8954 7068.2452 4447.3487 1140.3273 19379.4922 3540.1768 20123.6343 24660.7531 3675.4074 5589.6876 24127.8205 4616.3933 15097.8250 1276.5270 10731.7093 13339.2932 6584.9643 3728.9274 11247.6304 5352.9621 1481.5191 25188.7259 10219.7201 10942.7345 13212.4048 19602.2517 N-Acetyl-L-methionine 144 4609.9855 2832.8336 548.2467 3471.6604 4353.2950 2477.2437 669.4438 1159.7320 1938.0221 1357.5040 903.4776 1010.5360 4073.4809 851.4003 971.3145 1007.7906 3340.6117 1604.4695 1487.5719 2269.5213 2519.7408 3367.6113 4499.2289 651.3868 2537.6869 836.3011 79683.5973 92494.5855 137154.0074 74400.3454 72684.9472 80517.9545 81865.1923 80154.6960 97975.4937 50732.3351 58333.3259 66277.9539 28313.7550 67757.0281 70438.7717 63954.3086 106833.4237 137921.8861 132491.1014 59644.9731 44144.2089 63112.6065 75307.0066 NAD+ 428 2425.5099 396.5115 96.7860 93.4250 190.1701 219.7278 185.2628 283.1486 86.1948 95.2935 101.9914 187.8645 2472.5516 1100.1758 96.8932 4012020.2680 4048178.8700 3944900.6780 3916757.0110 3902448.0310 3845278.6890 4413628.8270 3608961.3490 3788799.8260 3438107.0840 4294156.7120 4406229.8750 1969468.3460 3049044.9480 4706221.1840 4606203.4430 4157775.4630 4568358.8600 4542958.5140 2433234.7510 3405189.1880 4114139.6600 3860682.3930 NAD+ 524 291.5374 2447.3381 384.6154 775.3288 277.4583 572.9431 466.6416 1193.7702 280.4051 638.9442 559.5058 450.7009 893.0814 188.8988 617.4337 878.2926 1137.7559 660.6938 654.3292 829.8071 579.8357 675.9320 568.6261 1773.7701 1792.1651 1319.2017 3103082.8660 3080606.3790 2927323.8190 2766529.0200 3174533.6510 2686589.6450 3167502.2790 2942691.2170 2967402.1690 2550359.4500 3094220.2160 3183173.6690 1382876.2270 2273187.4260 3395233.0610 3584239.8810 3008824.0840 3492182.2030 3453742.7260 1782041.9590 2651977.4440 3145443.5630 2904818.6680 NADH 348 8996.9223 1345.7578 3155.7663 852.2976 1443.0254 4997.0962 485.4879 169.7776 127.0221 735.7451 118.5735 19030.0062 1320.6493 1715.8468 1038.7550 3024.3670 4457.0265 2762.2134 174.9878 431.3191 NADH 649 1905.7744 368.7177 465.0330 101.0693 203.9255 95.3805 103.1988 281.9616 233.3932 374.3489 368.8444 467.7409 227.8365 120.3284 92.4353 182.5279 468.9138 273.4270 187.9480 277.9772 278.2204 376.8372 190.1999 281.1552 187.5417 11790.1540 1844.1527 5944.2904 8304.5768 2579.4508 3137.4896 10830.6517 2093.1317 6798.6653 5735.4207 6947.3071 5676.5389 8210.8575 42561.1301 2855.1578 4678.7953 3806.7301 5931.0701 4737.5357 11869.0701 1853.5817 4364.9980 3585.7607 N-alpha-Acetyllysine 84 3111.6174 3436.6277 1790.3000 91886.9208 86746.3360 2281.4042 2693.0715 3803.8635 2079.5315 1914.5417 2668.3047 3157.2011 2814.7105 2029.4439 1406.5524 2726.8517 5989.5677 1020.4483 1900.3365 2055.1773 1565.4684 4006.2606 2829.4803 3792.2079 3095.6493 1664.6660 499321.4191 399967.8593 396357.8553 532891.8836 544566.8076 541517.3230 569606.0233 549214.8590 546125.8312 520419.8051 552866.9462 564917.4299 225180.4445 522793.9744 599577.8392 692511.7662 481238.9178 565072.7342 559362.7368 288280.5836 448469.0906 520527.8453 578830.9219 Ne_Ne-Dimethyllysine 84 452.9211 334.4278 329.5993 238.1880 302.4630 558.6900 232.5548 517.4207 654.7753 992.8429 261.5575 671.2575 587.7888 365.6546 385.3557 229.9386 621.5631 667.6712 762.1750 541.3207 646.1306 721.3302 232.0346 251.2061 606.3973 451.0134 34800.7519 38767.3780 33088.8174 35136.3177 37590.8368 29445.6011 34272.0185 39760.7693 38985.1994 24521.1819 37694.4299 36271.2246 7881.8007 40502.8099 34822.8979 39495.4313 38376.7147 39142.2540 36086.9588 13864.2230 27399.9901 33540.0693 33412.7564 N-epsilon-Acetyllysine 126 3133.3416 1714.7560 2033.7727 12599.2574 10174.0677 1537.6999 1849.9547 3430.8537 3239.7596 4295.0115 2651.8086 2058.0915 2193.5958 1733.5543 2529.9387 3099.7404 1472.7509 1641.3618 4743.5571 1535.0942 3102.0362 3491.7874 2464.8756 3390.4502 15426.9940 1785.6701 815797.1431 818232.8782 581526.5918 619670.4155 810107.7830 673684.1394 781666.3976 850185.6385 806848.5215 739000.4316 884371.3078 946608.9066 256335.9116 911697.2089 820796.6613 768247.7567 840493.6088 779872.4057 831839.5586 419741.6324 548335.0548 433452.6854 738843.8350 N-epsilon-Methyllysine 144 1479.5575 2459.3279 1784.1864 3574.1777 429.0449 648.6600 978.9225 663.1986 1114.4906 1373.9587 1693.2969 838.4978 443.7425 742.1328 1746.4913 762.7166 831.4077 639.7992 804.4069 711.3553 481.4191 1364.6568 956.5754 1942.3481 1793.3557 1563.3020 28914.0274 25548.9151 21545.5569 27020.8870 24784.2593 21932.9796 34157.8999 25246.7833 26716.6513 21139.1852 29440.3226 26080.3035 4255.5076 25319.7272 29565.1655 26481.9220 24552.1932 28410.2036 20573.9654 9916.3172 22420.1598 26910.9451 26030.8015 Niaciamide 106 5591.4336 2648.0412 403695.9284 302387.0299 191.8167 723.1909 727.9782 480.3690 15626.3140 12136.6108 9380.6985 14576.5446 11613.1416 23725.3295 8559.0747 18868.8222 12493.9698 17095.5298 18881.4589 13166.3715 977.8370 36839.1485 3923.6553 7529.5028 19799.0193 7544.6719 9548.0086 4098.6924 3878.4094 1221.6985 13975.9881 Niaciamide 80 36414.0631 18208.1337 19520.4047 10093135.3600 11008493.5900 3345.6556 6551.7863 6272.4319 3678.8843 8450.5327 4707.5974 6059.0907 3812.2354 5884.9366 10113.9574 5435.0319 13080.5113 8385.4960 7749.1397 5530.8136 6403.0035 7110.7911 4513.1820 7379.7095 8760.8454 5087.7717 700344.9780 1024712.0910 461020.5117 809471.2451 891011.3487 1062883.0810 593802.8072 637574.8912 999640.3330 801788.9571 958921.5122 971369.5557 40229.1481 2300869.5400 272223.8710 234038.7625 1215661.6210 496665.1894 547370.3705 94959.1026 147034.5496 94490.7694 964146.3107 N_N-Dimethylglycine 58 8720.9774 25692.0732 8780.8914 3704.6857 10277.8544 7694.7652 10362.7949 14874.1874 16052.6889 9113.8812 9199.6480 10381.9789 13714.3109 7048.6726 4823.3042 7005.9034 8443.9366 12555.6051 6633.8941 4636.7539 13491.4369 10725.8922 8911.8067 12975.5992 3747.9617 2606.3984 40755766.6500 43790957.8900 34195976.4400 39038376.8100 39724663.5800 40782675.9900 39975458.4500 41814904.4400 41024226.4700 37160962.4100 44430557.1700 46574576.0400 13735825.3000 43425722.3200 46175488.5500 46856609.4400 38814770.6700 41158548.5200 41522315.0000 16539349.3700 31980716.7100 35548488.2100 45885614.7600 N_N_N-Trimethyllysine 84 939.4914 5219.7816 742.0705 3289.1447 3476.2413 684.3139 641.3638 882.1491 1408.2310 1069.7820 1126.9145 1416.1032 2610.6553 1365.1021 648.0702 1269.6319 1402.6437 3143.8305 1309.8103 1943.4107 1004.7758 1818.4524 1219.0805 2391.0012 1721.2721 700.1724 5678731.4060 6069746.9720 5068476.4540 5431428.6390 5706630.2390 4827999.4550 5333571.3230 5946915.7530 5648772.7370 4563580.3440 5518990.4010 5472482.9210 1129449.6950 6102662.7630 5721476.4530 6008626.4650 5935311.7220 6337435.2020 6263968.8250 2041091.1370 4484123.7880 5065575.6070 5546620.6770 O-Acetylcarnitine 145 109.4222 80.8366 1593.8629 404.8903 121.7626 1534957.5710 1238179.0840 1827986.4640 1990036.5000 1391495.7320 1462441.1180 1528734.0830 2657068.2720 1891531.5300 823018.7670 1012231.3060 921142.5201 355960.0527 1129817.9090 1000537.4790 1091114.0030 2046716.6880 2325918.5170 2408358.0530 1086677.8710 755080.2243 751143.5375 883464.4908 O-Acetylcarnitine 85 4721.0391 5785.1537 3922.5041 1081.4774 1694.2295 3938.0566 10330.5447 2993.1231 2432.4721 7068.1080 4064.1310 4412.4998 6715.6383 2913.6035 1572.9162 3328.8704 7559.3615 3151.7439 6574.3967 2448.3463 14300.7061 15059.0537 13891.8570 3394.3540 4853.7847 3582.5032 62812323.4200 56606269.5800 97267145.0300 81639136.6500 63967704.4400 75121323.8800 69754963.3800 94673975.9100 92068907.9500 34519042.6200 42327313.5100 43033567.6400 17849427.6600 50258425.0700 54610425.4000 55526704.0900 84611979.8300 100609062.2000 115045030.4000 43299606.7300 39122656.3700 38080642.8600 40335104.1000 O-Acyl(17:1)carnitine 85 1202.9349 831.4809 227.9563 592.7449 227.0514 144.3443 167.0759 1340.8236 330.5471 381.3375 583.2327 593.2613 861.2649 736.5630 570.7844 1912.8864 561.3592 2152.2319 238.4356 1134.4015 248.7812 244.8993 506.8074 322.7353 411.9105 1147.7227 46492.3834 48451.6113 47967.6086 62273.9115 48158.0394 53471.0154 44296.1641 62765.4270 67412.8271 40717.7484 48718.0891 53819.8169 27344.2023 55485.7123 49355.5662 50873.5062 36170.6312 53300.3651 49411.4562 29152.8039 37406.6264 46949.6404 49420.6478 O-Butyrylcarnitine 85 81225.7454 56204.3840 63759.1559 2411.9976 1263.2056 31118.4142 26250.4252 22626.7527 24571.7513 27865.0825 20662.3259 34924.5314 25642.0980 35222.8355 30470.7339 32733.4970 34122.8394 21477.6800 31554.3315 16737.6622 31020.7746 49671.5684 51339.1372 12422.0426 18804.5544 23314.4956 5973800.3180 6929735.1210 2574629.8760 5389048.8710 5608281.9820 4930678.3110 4894838.3540 4717549.2840 7538806.0780 10398588.1500 10588897.7300 2784678.8220 8776124.2470 8785054.6900 9075652.9890 2397873.4470 2330663.1170 2387765.0700 1385492.6000 6416689.2990 8161859.3310 7856226.9860 O-Caproylcarnitine 85 38812.3907 31355.1483 34456.5024 18448.3836 20470.5003 23915.8383 27303.5559 33200.8949 26898.5567 24275.8125 30084.7632 28879.9404 30852.0457 25164.5574 22166.4109 15074.2814 25594.3854 30948.2465 20680.5008 23781.3412 24307.8998 34031.5641 28890.9046 15029.9451 25739.0915 32426.1095 244316.0920 219505.6357 193933.4911 241091.8247 227961.1755 269205.8368 220249.4279 269541.6615 244068.2914 205207.9532 223404.2824 227636.9341 121922.8577 241677.4549 271472.7644 248570.8268 175909.8531 179722.4572 190647.7168 131643.8862 179114.2713 240636.6422 275168.3928 O-Caprylcarnitine 85 7398.2467 4261.4944 3549.8301 934.1919 2115.7721 1059.6181 1209.4019 3088.8916 1317.7685 1430.1497 1614.3611 1393.8869 5147.7518 2287.7467 2637.6065 1248.2039 4578.7096 3101.9143 2039.6886 1910.8704 1028.6410 1867.5494 2932.3227 4127.1444 381.0331 3937.8026 161509.7386 178092.7248 158195.6597 162595.4890 139178.5334 155025.5788 109850.1738 151091.9275 167777.1551 122585.5206 141877.1851 161029.0783 57266.3541 172602.0413 178682.7131 163610.4864 137177.5401 149183.3425 141382.3831 76279.8668 115575.0046 123333.3149 133108.4124 O-Caprylylcarnitine 85 40670.5140 32367.0775 35090.6718 2538.3559 20875.3552 21193.3099 25142.3704 25573.4918 24138.1780 35010.0323 27258.9002 22063.2412 24328.9497 19664.8007 21304.6586 34263.8511 19024.9789 12418.0938 7896.3644 14197.3811 30987.5040 22195.5143 18568.3130 25138.4113 30578.9149 115966.3298 119218.2101 99140.3856 112913.3602 113367.9895 122616.5980 109795.3120 127786.7666 124192.6536 100577.7772 117464.9295 121263.3785 68430.4847 109842.3381 108406.7753 124322.5288 107153.2962 107465.2356 108417.9749 95092.4691 69058.5630 101340.6192 93376.5508 Octanoyl-CoA 428 205.3669 144.2848 67.5770 66.7023 81.0163 136.9030 87.2188 73.4170 161.5082 146.2115 76.1621 78.5389 78.9018 79.6316 1667.2613 1068.9012 611.5502 1195.9801 981.3698 577.0838 1977.3586 537.7946 683.1593 1010.3843 932.9810 1460.3640 552.0952 1685.5019 590.1085 455.7566 810.0550 640.3903 383.9089 228.4805 702.5257 298.4404 503.2174 O-Enanthylcarnitine 85 110917.4947 4388.6791 5122.7255 2700.9479 1491.3781 143942.0351 402820.0793 198482.6841 206941.2885 186939.5020 138655.9062 261971.7117 242026.8245 326045.8633 136762.3007 276583.6452 306033.4196 94302.9249 135054.3665 106650.7605 133156.6643 145715.4220 151066.3809 191529.1883 194628.4712 287604.2748 50991.4087 58596.4764 61415.5169 62742.9865 131781.2631 67930.0477 57466.8257 188194.3860 210950.1842 52432.5188 142681.9350 53206.8523 111745.1753 91376.8599 103395.9833 118554.3393 215662.2187 85478.1823 96917.8176 35238.3264 41721.7757 184326.4979 77795.0881 O-Erucioyl-L-carnitine 85 557.0248 610.7248 474.7220 126.2788 777.8939 1429.3335 412.4768 1356.6263 163.2498 1182.8948 741.6865 767.4392 1557.1983 1832.0430 610.4368 1019.8066 700.4882 646.5667 743.6676 1123.7925 751.7697 247.7218 762.1109 1523.1565 253.2824 1137.5132 108982.6491 112821.8777 114633.1347 103836.3270 124835.7002 97976.3850 108251.3965 113054.3191 126488.0088 87849.8108 107415.0376 113391.5094 3533.8107 94668.7582 77680.3198 86674.7510 106322.3196 120757.5010 121872.8246 2118.9443 85714.7930 93630.0843 138572.0615 O-Formyl-L-carnitine 145 1724.3726 334.7131 892.2892 32437.6764 32482.7115 1052.5471 806.7944 1872.7584 1121.4988 2412.6220 1216.1188 871.9656 802.4984 628.2457 1519.6798 898.0986 1874.1825 1274.4795 1321.0300 679.9408 525.1747 1550.0084 656.5730 990.2434 607.7331 437.7318 62901.6298 71109.0161 69627.7727 72574.1041 70289.1891 72389.8887 69815.8966 74930.0858 76328.0170 53960.3321 79807.5695 83218.9184 26679.0184 71880.9541 76599.0570 74184.4523 76717.3698 78713.5545 75328.4950 28617.7254 58870.2936 67827.4647 80685.7440 O-Lauroleoylcarnitine 85 4086.2660 1583.7479 1463.9296 1174.6975 1736.1393 1163.4244 1209.7385 1186.1290 1320.7835 1060.8123 3419.5915 2026.8480 2587.9872 2060.3176 698.2248 1585.4552 1721.4332 987.8547 1932.2510 922.2772 1752.2914 1689.2974 1365.9355 918.0056 1820.6423 1205.5552 57074.6596 58518.6428 48136.0934 71966.0007 55684.7751 58101.3954 48008.1567 68171.0080 65690.3622 57509.6605 54238.2868 58075.2435 32807.3862 68743.3133 64620.2954 59151.2413 45365.8464 48484.1284 51457.2395 26387.8019 39561.5367 53656.9780 58462.7691 O-Lauroylcarnitine 85 3223.7327 2408.7517 1401.6218 841.7895 1090.6304 395.3118 1705.9757 2142.8784 306.6956 2139.1626 1148.5945 1310.0723 226.2576 663.1399 1330.0229 1213.7200 1404.3409 1681.6269 932.5412 200.9017 458.1269 2124.2196 1038.3838 513.5963 4925.4847 2719.6275 189103.9841 202144.6557 154814.0784 223003.2080 158482.4138 183105.7967 102206.5606 200288.3613 220957.1811 159895.1605 174448.7883 182061.2841 73559.8273 256828.9774 251222.4712 182171.8492 150187.6812 235011.4050 224016.2532 69435.4272 122815.0069 127725.2125 135498.0653 O-Malonylcarnitine 85 1498.9914 1049.2021 682.8672 2759.3791 2060.3260 2818.0143 834.3801 1029.1252 728.3059 1377.0764 1068.3765 1166.2909 810.6961 2396.9780 848.6190 1189.2021 440.2080 384.4591 346.6205 771.2456 777.5915 1614.3694 824.2885 1567.1491 1127.7336 1416.0192 16116.0695 15295.4071 21672.2917 16148.3696 18988.9162 22333.3204 14533.2128 21209.0317 26902.2768 11935.9487 19011.5339 22010.0177 4062.7665 9805.4106 17755.6004 19433.2559 44870.4247 29859.0815 26983.3394 11089.7260 14213.3928 12851.5293 14769.5203 O-Margaroylcarnitine 85 797.2918 401.5436 638.4264 493.3465 418.1958 583.8328 653.9357 1704.4157 1312.5893 982.0947 860.2296 795.6764 712.2542 565.5762 865.3853 911.8657 691.0364 1061.0807 1496.2963 2030.4965 487.6306 486.6999 545.8988 750.6663 817.6006 517.6446 171917.9255 190525.1208 132618.5252 227419.0450 177837.4714 210413.1977 150403.1852 237140.7951 222866.5666 153572.1776 180063.2394 185429.9167 95704.6140 198917.6403 176386.4628 207464.0389 86645.7990 125293.8722 115848.8504 80458.5162 140900.6708 188730.7451 215365.7921 O-Myristoleoylcarnitine 85 2029.6201 1098.9982 154.9242 707.8081 702.9397 892.8211 2978.0938 905.9409 811.8343 7537.5496 429.0136 2844.6712 928.6742 2593.0236 3204.3485 1635.4536 3067.7858 1542.9214 1532.6456 807.9039 1118.9913 1459.1930 1449.6126 526.0187 2206.0759 6335.5310 278335.2757 315451.1801 284956.6902 342433.8835 253625.5297 297207.9140 177606.5903 298039.0218 334617.2106 257150.1449 287869.1364 290168.1862 138693.3521 407152.7078 409286.0619 311259.1727 225059.3650 365740.2798 348675.1364 123042.7863 199576.9531 226395.2499 245125.1219 O-Myristoylcarnitine 85 1649.2845 2693.1891 599.4930 374.8099 2248.5118 628.8954 564.2369 1382.3748 3361.2519 8335.3023 2418.2211 2034.3744 672.2027 1849.3351 1371.5086 381.5674 2386.2836 773.6177 2143.4426 1192.5059 1731.6884 245.9801 1616.0971 3259.7659 4063.5819 1582.7375 158935.7093 194104.6621 153033.3138 209640.6825 162225.5492 168493.0778 108684.2636 215369.7523 221303.3254 154599.3136 168591.7736 175394.5954 82295.8595 244498.2387 232890.3175 173992.0061 116917.6627 199699.0861 208776.3613 83586.6922 115706.9250 140774.7894 128902.0025 O-Oleoylcarnitine 85 367.5191 261.4380 314.9781 261.8100 871.5888 1405.7405 454.5188 388.5652 665.4630 165.0788 1112.4128 745.9320 1150.4218 935.8182 569.4066 233.6081 1069.4854 803.5859 364.3383 668.2992 472.0815 802.8656 418.8753 977.4141 238.6353 163.7357 1196770.8770 1321517.1720 959855.9174 1448172.2650 1159615.2130 1445620.0640 1062011.6830 1457241.5830 1481478.4890 1054914.7790 1308956.0830 1383998.1690 621558.5094 1526760.6180 1444688.6190 1404830.5630 704106.8186 946546.9212 977983.0815 508882.5583 1011862.5260 1243135.4740 1425800.7190 O-Palmitoleoylcarnitine 85 985.4174 439.3053 695.3810 240.4487 360.5041 1385.3884 3319.2543 385.4274 737.2043 1223.3169 789.9971 337.9570 773.5803 811.9101 1239.2764 986.9880 157.4794 861.6791 866.0202 385.5417 159.1053 796.5405 2418.3690 1832.6931 1768.7967 149.4263 231365.9600 278405.7245 241122.0391 308708.1712 257728.4334 277111.0886 170063.3237 305863.1322 339586.3195 216001.1197 249470.7106 263897.9073 112905.7169 380198.5598 359629.1445 272464.3518 185270.0171 311415.7867 314747.7057 112837.2141 168327.1724 215751.8543 233857.6579 O-Palmitoylcarnitine 85 3786.8858 396.4955 4888.8352 1607.3360 450.7585 725.6201 444.5391 549.1616 369.8526 3212.0108 419.6690 3509.4444 4794.2039 134.8807 1665.2640 1181.2315 664.3645 575.9045 4194.6585 1471.5248 1049.3816 1662.6306 1020.8882 2932.3693 8202.5996 1241.9096 972370.1525 1124227.8830 754510.9874 1282078.4140 1073336.8750 1301309.2770 955337.1694 1623299.8890 1470949.4770 891265.4713 1089524.2380 1126436.5050 595617.3504 1137925.1220 1135532.1130 1158353.3620 421983.5721 601229.6317 597703.8522 353452.0609 766953.8904 987581.8242 1203363.4410 O-Paullinoyl-L-carnitine 85 571.3897 148.2928 877.0476 807.4261 134.2374 1834.5652 1078.9222 1063.4159 1861.7044 1281.0923 497.1416 842.2776 814.3321 1129.0626 222.1042 1335.9273 989.4121 2158.8930 2397.1280 431.2013 429.6387 866.9162 1242.7446 1562.6631 3017.7853 572.9151 122123.2787 133495.9179 120058.2573 168381.3959 135223.0747 133599.9318 115635.8841 146458.3406 167516.6265 125590.9386 136322.4517 144302.2963 71336.7512 172781.9667 140940.7831 132626.3114 110688.6883 128705.5012 119101.6083 66799.9925 119340.4536 124596.7344 132582.8285 O-Pelargonylcarnitine 85 3398.4843 2160.8016 945.3941 8666.9218 7986.4506 3992.2215 5890.6227 2030.5351 2224.5455 12137.1061 1379.0619 1599.5022 3857.3285 5398.2273 3448.6889 1225.6511 1778.9301 2343.8065 2403.4764 1498.9214 3421.9739 3812.8847 3590.9342 3297.3340 2597.8237 4903.4531 122907.2237 118332.7146 102849.8376 120601.2956 111670.4776 119633.3858 93127.6089 114237.0022 135828.5787 80461.8193 107127.1345 117673.8857 44338.3694 124260.2233 113085.0708 123093.9225 82792.2375 91082.8993 102550.6525 59144.4249 72406.5322 87076.9349 109005.8391 O-Pentadecyloylcarnitine 85 2453.5080 1475.0478 1619.6316 452.7248 429.7489 668.7129 1450.3437 777.0859 1100.0315 555.4480 681.2029 224.7703 815.3781 2126.4202 1257.9838 604.6382 986.7933 776.9885 1330.4477 708.6188 895.8012 500.8471 969.3311 838.8343 4608.4964 909.3961 66937.3493 80031.9711 66027.0816 89936.4970 82576.0766 82234.5983 66149.2518 126448.2338 97113.7061 99513.9957 72900.5949 72320.9689 54055.4581 104546.7411 83861.5690 81815.3328 54318.7446 76335.7345 76970.9392 59690.3376 59574.2838 73874.7832 77125.4667 O-Propionylcarnitine 85 180570.9609 148685.3076 125354.0603 2290.2360 2300.0268 60931.3835 68445.2356 65146.1796 50943.7289 54986.9709 62242.9798 88518.2157 91480.8605 101642.8376 68675.1029 95568.7888 68594.4646 42439.4979 53051.7862 66939.0091 82867.1826 92051.1089 94859.0715 35356.5168 53305.3979 59388.8602 1226932.8170 1092034.2160 1271784.6350 489628.6623 1428700.0400 634534.9956 317418.0151 2738974.8790 2429629.0610 419353.8923 1088537.5250 1528962.8350 1181262.7070 Ornithine 70 4261.2256 50021.9923 3904.5639 8056.9955 6712.9886 5244.6498 2624.8033 8799.5466 10736.3101 50401.8196 16783.1734 6280.1705 18712.0291 7625.3184 14875.4786 12572.0167 13692.1854 12699.0087 13248.5065 5823.7071 6484.4801 6292.1077 15562.4162 47720.8016 10574.2963 12612.5181 5427112.2880 5697653.0000 3780678.1240 6761263.3510 4395778.3100 4882426.0490 5920962.0960 5556381.5530 5063759.0440 4022728.0590 6310831.6080 5475524.6690 1436767.9180 6072228.8210 5942523.2880 6652455.6210 7188258.4790 6425458.3000 5804172.2100 1885143.5680 4020818.1340 5386347.4750 5524104.6940 O-Stearoylcarnitine 85 2766.0785 1954.1068 1424.2248 1024.4870 872.4226 1815.5194 1264.9103 482.4146 1206.8306 2147.8356 1985.8227 1565.6459 1832.2447 1333.8036 653.2836 2048.3477 2297.3367 1825.3864 2286.7080 697.2962 1057.2925 1710.7468 930.6871 1132.0624 5775.8108 2178.6538 543583.6388 606379.2288 397991.2139 780065.9295 575437.7819 724851.1202 513536.7383 770191.1674 725552.7446 527860.7625 657246.8417 641399.6336 340197.5439 717410.3882 680126.2263 696057.0914 285261.1719 392617.9325 368107.1645 213946.8108 512821.6474 557583.4133 691547.6439 O-Tridecyloylcarnitine 85 1307.5924 400.5196 2174.6049 1306.1153 3432.1560 1644.0012 470.2762 949.5406 577.8759 3714.2777 1557.8795 1193.2233 1233.4282 2488.1018 159.5853 810.9998 1354.7046 864.6924 1322.9958 509.6675 2680.7388 804.8686 979.5031 2655.4517 2189.8031 827.1514 248514.8952 286704.9704 266466.9661 296046.9161 265074.8405 220851.3382 188240.5773 299027.2964 287779.5386 224212.1355 242385.5148 256266.5261 112154.4126 289681.8977 287805.4478 256444.3578 226439.1098 290709.8263 293570.6082 126698.3147 198177.9277 270346.3289 239480.4001 O-Undecyloylcarnitine 85 239.4594 370.4681 693.5501 643.6142 2742.7358 1116.4669 983.4730 1444.4472 1147.1090 6764.5791 433.7254 184.2675 416.8075 725.4464 3457.8807 1665.1665 1059.1188 3176.0994 1088.3620 623.4801 1429.0457 4227.1419 1470.6958 1259.1988 2385.3751 1741.1545 76386.6278 75840.1615 70765.4814 74695.5413 68854.9486 73098.2382 61402.8808 82820.2227 77490.9656 53246.0374 71364.9158 77382.8066 30365.2896 73959.0284 69441.2628 78907.9909 64092.5163 69070.5387 72047.7294 37034.5416 50399.9463 63962.1954 61858.6945 O-Valerylcarnitine 85 5113.2148 239473.5462 2577.9042 2991.2238 6748.5786 1377655.9090 1538491.8000 956815.9050 1012578.6630 1190341.7720 1320579.1860 1583089.0210 1309308.5150 1559154.8550 894260.8579 1750520.0730 1356420.0750 934403.6529 874139.2079 864025.5948 1018072.9960 1625987.5630 1434622.9700 825797.0982 912863.1615 1352157.2600 1857123.9080 2026056.5050 1142420.4340 1684120.3830 1705605.8110 1601111.2290 1266574.4240 1553162.4540 1519793.9070 1528772.1750 2022547.2470 2110062.1340 616127.1470 2095663.4770 2001851.2560 2055567.9110 1095988.8330 1089393.8040 1112871.5480 531091.7696 1351448.6740 1873304.5320 1750003.3340 pABA 120 6518.8976 6333.1013 4535.3820 95843.6004 84650.2155 3793.3200 3090.5749 4345.4343 6151.0570 1528.6939 3647.8036 5243.2251 3171.0950 6253.1962 2621.8450 5656.1048 1979.8320 1598.5418 3778.4083 2080.4128 2657.3755 3565.1767 4714.0869 2786.3734 3017.5264 3524.6233 570506.7874 433243.1655 382027.9083 442501.7944 490922.9363 530852.1721 600107.8975 462890.8709 503320.7398 448995.6467 457131.4587 543056.2107 247416.3378 544057.6436 503652.2202 493906.8503 439872.4819 488742.0046 482144.0367 225123.6625 336305.5462 373810.2000 473074.3809 Pantothenic 202 593806.3336 438716.4483 400370.9237 5207795.4210 6440969.8290 151587.1960 145041.9075 174430.6059 170681.3082 151343.0932 161523.8072 235328.9571 281501.7122 267782.5680 182474.2953 246585.6966 215036.3365 151910.3329 154560.6487 188015.4588 242605.4411 216359.0202 301464.0127 114468.7397 144294.9079 149158.9136 1131427.8820 1403409.9950 1180671.9120 1148632.6760 1073473.2250 1088527.3730 1374152.7700 1303865.4980 1242688.5130 1429201.1410 999914.8442 1008261.2110 906055.6575 980925.1001 1044635.9170 1079754.9890 1225101.7160 1128863.7190 1151507.3020 1344563.8000 724600.2601 1156686.6430 1183900.8290 Penicillin G 289 POS 2007.8036 484.3011 3376.6920 983.8172 1008.4083 481.5144 1428.6170 3332.3062 1436.8032 1401.2813 2973.7172 2360.7363 492.0811 1410.6931 3725.6635 497.1090 475.3190 2974.9526 1911.0371 1913.4140 475.9509 985.9516 495.3121 1942.4662 2052.7266 487.2629 6972.0534 494.4844 4031.8858 512.2049 1003.0576 984.4859 1492.5933 1448.9464 1001.6546 928.6095 1920.6358 506.3497 1938.4187 484.4982 2500.9769 977.6897 1874.4042 1031.2732 Picolinic 96 59308.5090 532141.9547 589514.8037 30111.6379 19615.6521 32360.6763 24376.4715 20588.0181 24434.8557 19364.5710 20512.1521 14542.6510 5950.5658 17574.6914 23997.1681 11517.0940 23746.0651 21923.8647 20768.9304 13996.8745 17551.7799 15745.6190 17582.9963 4977.3585 21243.1029 18383.4886 Picolinic/Nicotinic 78 POS 33592.8988 12356.8698 10595.5061 249643.3209 270701.3653 2363.3905 7613.0170 8850.6533 7068.5620 8687.2678 2051.6633 2066.4228 1714.9020 2624.2082 1498.7656 4549.9032 4121.2797 5214.5802 2881.7960 5269.3763 3633.9624 8502.1632 3246.6571 2581.6632 3345.4462 3613.4741 35741.5962 27661.2160 59076.4482 37237.8405 36312.6615 43483.5974 39167.8895 36166.8584 44751.9651 25504.2255 34555.6295 39603.1110 21842.8924 46718.9953 34883.3658 20257.2392 60363.2229 38233.6802 37517.0730 27382.1619 16991.6593 21961.7373 32841.8660 Pipecolinic 84 3001.0018 5989.9674 7319.1810 248592.5624 268927.0567 3318.1632 930.7282 2814.1667 1450.5137 5323.0532 2015.9324 4093.5740 1468.5223 2077.7825 2667.7058 4897.6979 2070.4442 3307.2862 5271.9048 1536.1658 2401.3368 3433.8508 3724.5361 6842.3885 3749.9940 1725.5490 317255.6669 504742.7213 266645.8461 301685.0500 393316.5381 223775.3257 406889.1418 363762.3773 322885.2970 390949.7734 492243.4774 525569.0963 172463.4744 447506.9090 410716.7780 390034.5309 369374.5781 326235.3701 330743.8363 173821.7139 313669.9842 392836.6632 300900.3416 Proline 70 1444.1284 507.1474 593.6445 6291924.4780 6654548.5600 2619.4037 3005.7117 1726.7816 2810.8148 18388.6315 4902.1551 3812.9020 6846.0033 1718.0169 1132.2403 1300.2521 4590.0218 4657.2708 5083.3142 1248.8654 5076.2510 5374.6154 8360.0569 2533.5855 1203.1340 1954.7090 5399094.2150 7451527.2000 6899503.7890 4607445.2510 5739276.2080 4916995.6610 6244851.2580 6442031.4160 6162961.3960 5818951.7160 6921712.6640 6686900.4270 1649011.6590 6340563.0160 5224860.1170 5362631.3560 13410659.9400 11634087.2300 11216867.9100 5332862.2410 3610008.9060 4059798.3310 5335520.5680 Puro Heavy 121 666.0778 1635.8536 1786.8456 783.8734 347.2556 692.2484 349.4630 1292.6494 311.8687 1285.1895 641.2206 1337.4979 699.6369 366.0274 365.3919 720.2758 346.2669 1400.9030 318.3084 705.8363 659.3058 681.4532 1645.2250 9192.0375 5569.0402 6804.9806 5408.8793 7385.6769 4881.4872 3971.8196 9018.5004 8140.4125 3773.5622 7190.3217 3154.4773 2049.2346 4354.7670 5208.4113 5991.5059 7057.8313 5174.5180 8702.0005 4533.6710 3760.4275 3710.2048 7848.9928 Pyridoxine 134 21982397.1000 22115562.1800 165.5999 253.9784 762.7283 489.6359 480.1005 766.3717 256.3726 518.3056 60.5936 87.9926 Pyridoxine 152 12190.5447 7910.8161 9157.1460 29709712.8300 29086682.5400 3734.9254 3881.8884 1986.8732 2340.0302 1685.9555 2583.2449 4617.2224 2166.1395 4410.6230 3102.3507 5037.6745 4395.0294 3006.4640 6411.7525 4752.5541 4641.4103 8358.7894 1857.1286 2074.8242 5579.4742 4070.5689 6888.2250 10508.9450 12138.0623 7630.8886 6351.2179 5174.1252 9153.5669 3831.1290 6621.6349 12646.1547 3981.6095 8439.8456 6536.7739 4749.4462 7396.1728 7917.9594 5528.7416 9926.7701 5828.1808 3850.7151 3764.2891 10847.2910 3892.4169 Pyroglutamic 84 9189.3198 10023.7535 9379.4156 17126639.6900 17308001.4400 55376.1031 51552.3060 55540.2586 91423.2421 431150.3277 153488.1421 86240.7209 194852.0998 71699.8073 45318.0553 46719.5614 91085.3611 124494.8885 220808.2763 75225.0675 64258.5317 124187.0834 141966.4543 116054.6243 129576.1076 73514.9247 1617322.3680 1854560.7560 1830699.6810 1901039.0580 1527658.4480 1402899.9490 1611131.8340 1491080.2070 1539005.7020 1207439.7550 1055406.6010 1557914.0120 560449.4868 1824528.7160 1632231.9710 1704064.8710 2139256.8670 1884055.0450 1805510.3710 1487387.4150 1080718.1950 1307055.7810 1540550.1890 Rotenone 213 1983.4719 904.0293 257.9174 909.8571 720.0924 11790.1436 12150.9461 8936.9378 897.8256 1467.8463 1672.8407 2067.2302 1201.3510 835.5183 796.9678 786.5847 521.4687 1110.7318 566.1495 41694.8747 45745.9828 44175.9145 561.8870 490.8947 1101.7936 44646.7661 66169.6650 111052.5420 1298.6491 1777.2709 1458.8576 2691.4964 291.9357 1344.3816 593.5740 850.1478 842.8227 2256.9542 636.2589 1641.2092 1155.2751 433988.5873 367001.8215 380271.5318 321180.4462 2305.6802 595.1111 2353.5880 Sarcosine 30 28533.1872 21454.5760 57596.3961 15047.2820 21128.0818 17201.7621 18733.6570 17220.4578 16508.9121 16440.1072 17274.1801 14894.2471 3949.5059 22568.8257 22267.7634 18983.2313 133985.8904 96462.5651 82098.7864 33720.6478 15064.6292 13870.5144 16658.4138 Sarcosine 44 646.9307 6131.7715 6000.2188 4973.2355 10704.8809 7717.6671 4726.4337 7308.1764 979.1318 7371.4851 6358.0018 4974.0076 5284.5919 4356.3573 4811.1453 7176.7504 1851.5677 6335.0813 4429.3987 5590.9625 2520.7599 2684.2875 735.8689 2109.6174 8469.9776 1516538.5540 1646774.8350 3412424.7590 1081480.9600 1216235.5050 1115629.4650 1254763.7430 1400364.6360 1015480.1700 1022830.2550 1107311.1150 1188223.2480 348813.2120 1309449.2690 1458800.9170 1180325.7070 8791116.0550 5834941.4460 5848535.0030 2149987.8500 699336.6662 1040141.1580 1235321.1880 Serine 60 5640.2408 3484.0448 8137.3905 14177292.2400 15298128.1200 27647.8426 11285.7055 19451.2289 54390.5683 214562.0231 77121.5976 57752.4928 92562.9358 40693.8820 16793.6662 28033.1612 55037.2744 88251.7876 135631.5373 46346.8989 31564.1534 69512.5761 88329.5527 42770.5350 61450.5638 32460.0883 7238935.5360 8102612.3170 8672158.4080 8010481.4660 7593826.1410 7298994.8410 7118224.1080 8846833.4720 7419877.3010 6243938.3960 7890462.3930 7519662.0470 2474533.2760 8902648.5170 7473276.0000 7114417.1690 17316203.1200 14277585.7200 15462854.2300 7046515.8160 5400974.4590 6167884.7060 7684504.3030 Thiamine 122 675.6050 498.6129 1193.4309 3424.9869 22697691.0400 355.1558 266.7835 329.4442 203.6270 288.5154 277.7178 313.1067 281.4148 230.5138 763.4297 111.9860 406.9771 242.6090 257.6217 543.2271 229.5217 654.9995 464.9343 316.6639 145.2531 291.2331 306.8306 509.0476 266.2165 145.7653 488.3611 210.2209 146.1089 162.7919 207.7697 245.8159 109.0642 292.0285 132.1912 441.7927 719.6721 452.9448 467.7978 91.7570 477.2563 259.6815 1275.3335 284.3724 867.7202 Threonine 102 84305.9218 85592.3679 40143.5557 24230819.0000 22710028.3400 118763.8578 117564.8269 58077.7717 53752.5478 108018.6807 36978.2765 46467.3830 74680.7789 92951.7794 22959.3432 30952.8267 52412.3850 136486.9734 30843.6158 75994.8150 35663.5894 32339.7172 58495.0951 66655.4687 110178.2311 67723.8817 2318180.1670 2440245.4990 2760606.9480 2389960.9560 2520842.0440 2402541.6130 2269621.8210 2269545.8130 2125741.9990 1957949.9250 2394224.1430 2517399.7080 1162794.5800 2502076.7680 2274372.0240 2292706.6970 5729128.9290 4676678.6080 4513341.2210 2358318.5320 1822140.3430 2488154.9730 2180629.6940 Threonine 74 POS 32341.3757 42213.3889 40453.8897 38806499.7800 38085646.0400 32087.4285 33333.1962 27307.4930 28796.3997 39695.7131 22307.2398 15959.1065 42024.0237 16473.3819 24570.1809 19722.2803 26801.8951 32565.0183 48209.8825 20361.2552 19413.4294 31144.5684 32958.2514 13371.4302 43815.2742 22594.9646 3708016.1960 3896077.2420 3957978.1200 3371796.0280 3843045.3400 3210934.1260 3704741.8900 3392526.0890 3584594.4090 3109005.7910 3946728.3750 3441660.3920 1331221.6370 3727611.7940 3568407.3950 3732266.9750 8998470.8140 7388377.1930 7021558.3230 3577943.7460 2464642.0370 3693625.7300 2818201.8030 Thymidine 127 7984.8755 2549.4927 1293.2690 226310.4382 200218.0441 3504.0069 426.4384 1252.3160 1457.7655 1770.6509 1480.6933 1843.9025 720.5077 3788.7272 2440.9191 1749.1343 1565.6646 2330.8825 917.5496 941.3209 7013.5067 1100.2108 3188.0778 2018.0128 1961.3431 2689.6372 13561.6216 15586.1315 19128.1145 20298.1492 12679.2711 16072.5206 12078.8696 9052.3166 17096.9429 8302.1382 20352.3803 18081.2303 6581.3780 20247.0961 9740.5818 15525.0792 94349.4002 82367.3517 60666.5413 13852.6753 7952.3856 9176.8155 14471.3082 Thymine 84 50646.8538 225072.1067 218510.0594 61679.9923 124317.9548 48795.9289 36374.8225 60027.0786 37921.2331 105409.3395 36928.0606 64612.7165 50725.0042 37919.6834 84615.4680 28511.3270 35771.4489 11201.7976 35719.9941 36388.8186 14611.9677 137682.6724 64115.0822 104078.5842 33689.6778 42318.6048 16059.6584 89958.8007 87184.1528 37650.1092 22799.7862 62781.9232 50261.6208 59200.1331 52890.2118 32680.0335 66004.3731 32892.6001 114477.5791 38183.5818 57727.3679 75347.4431 33946.7449 61555.0392 64443.6826 77157.8359 5787.9018 36381.3423 33439.8256 trans-4-Hydroxyproline 68 4407.5697 2577.1549 4406.2559 11149.3554 13435.1643 8256.6425 3406.7767 6789.9173 5930.0324 2818.8150 4821.4907 6128.0287 3930.3709 11576.8341 5792.4311 4197.0860 4727.0537 3584.0281 4865.7754 2104.8383 6378.2667 10425.8024 3445.9288 5811.2610 3235.0955 2981.1131 909129.3453 969469.2414 1012213.8690 928770.0040 954445.6121 1006726.6510 900926.4887 947556.4202 880441.0242 892911.6900 955452.3170 946960.9510 395105.8311 881945.5630 1022195.9000 1075515.5810 1034366.6900 1027211.5000 1070953.2870 690017.6428 816316.5286 942766.2775 874222.3565 Trimethylamine N-oxide 59 19457.9220 9058.6588 5771.1979 4371.5517 4850.5672 11852.5656 5403.5940 9269.9761 6990.3066 14703.2869 9514.6890 15773.6574 7386.5715 7936.7650 4371.8609 6629.5896 9970.7834 3395.1745 7274.0082 8243.3306 10033.0293 5936.8363 9551.1029 8926.0863 8467.3275 19525.5368 15137.5424 18575.1859 12909.6511 20822.0481 13363.8867 20940.8924 19164.6889 42527.1174 24433.4114 24992.7753 16697.8450 22531.8389 15880.5882 12466.3739 14911.6980 16113.2515 24299.4760 25702.6649 25952.1361 18877.2515 20158.5010 20924.7927 23349.6512 Tris 56 76565.7077 60449.0695 54911.2704 21006.2616 6293.6929 34664.8918 43987.1939 91084.3777 39465.5934 39845.9939 48668.4823 67088.5599 114662.7266 75483.3747 80797.9639 62955.5707 44391.4843 59472.3383 42191.1940 69654.8128 55487.9699 91395.1171 147171.3847 34089.4206 48331.8820 67755.8449 66246.9166 45230.0504 57173.2058 46910.6994 33858.2886 44412.4259 69695.5915 101814.1534 65894.7792 84294.2220 11916.5497 38117.6036 159584.0356 39495.2242 69121.6383 64240.5904 45043.7018 32733.3472 29528.3151 111550.9286 29034.0269 44516.9173 43245.5394 Tryptophan 118 255.5796 105.1660 7303895.5800 7041582.1370 734.6958 10668.2943 1744.6432 472.4730 2535.6095 125.2980 115.6378 1035.1263 5775.3875 561.5743 1783.1836 4104.8204 2057.2302 623.5535 1162.6134 15989982.0300 17408336.5600 14538259.1100 14641968.3600 16296242.2000 15186990.8100 17719928.8700 17401369.2200 16333843.3800 13773063.3300 17390543.0800 17517765.3700 5987132.8770 15624796.5200 16952130.8100 17599960.8200 17538692.6700 17605869.7200 17733024.2000 7667661.2630 12197487.3200 14088078.7000 17520580.0500 Tryptophan 146 2045.8810 2371.9877 1312.0710 22259640.2200 19540788.5300 3892.0384 2605.9430 3920.6352 7501.1692 42043.4312 17584.7081 5233.2457 19195.4853 5376.6926 2711.0554 3213.9024 10900.9501 6400.0846 25112.6157 6295.5194 14308.9021 15771.3663 24396.8230 5520.8057 9029.0391 1475.2880 45114624.0900 48523658.9100 40699607.5100 47059555.0100 50741283.9300 45270191.1900 54327239.1200 52072776.3800 47277758.4700 43689688.5700 51833971.4300 50729220.5800 18329755.8100 47811513.2200 47932041.1800 50760561.0600 53067141.2000 53438687.1700 48021400.7000 23162180.4000 36051006.9300 41549837.3400 50386357.8200 TVB-2640 386 11027.5238 5282.8457 5674.6578 45810.2897 48173.6443 39264.8851 21741243.8800 22469944.3100 21424430.8100 1007.9626 1253.8270 2388.4876 151558.7766 326671.6205 459205.1385 88602.6161 99033.4425 3145.2577 5353.4870 64853.1891 26235.9406 2621561.4340 266158.3768 323721.3590 452330.1539 29994184.1100 25563799.5700 36854377.6900 89456.6112 130106.6684 109390.3596 79052.8055 207493.6423 168380.3702 117239.7132 TVB-2640 412 599.7173 713.4507 65835.1146 65388.5441 54226.7821 855.6601 287.1839 1450.0110 306.7402 551.8124 1211.1852 325530.3901 323406.0634 321569.5946 114164077.1000 117048485.1000 116833046.8000 18087.4843 17943.1192 26173.1028 328.6112 828114.1147 1814021.3130 2599930.1080 480285.2037 567683.5709 25884.0828 26281.1373 377755.8842 144367.9709 16781177.4000 1855265.9470 1929210.6340 2906579.5340 145582416.6000 130268887.4000 176813547.9000 441171.2664 618165.9616 652336.6539 652774.1230 1144547.0850 968602.9238 699358.0779 TVB-3166 116 19549.1778 7915.5147 9682.3439 1469.7279 4588.9599 3963.5875 4062.5469 1757.7790 3696.5387 9995.0144 2602.4191 15069.4944 3917.4813 3922.4242 2311.4840 7071.2730 6054.7365 11005.1041 8120.5322 6671.9719 10766.7248 5450.3906 6752.1368 7825.5512 9262.9290 7924.5315 11360.9195 7338.9503 9243.5408 8245.7182 7881.2308 6690.3543 11421.2643 10409.7425 9022.2029 3757.6112 7599.2732 8663.5104 4518.8788 4578.6533 12627.9050 9394.4552 9462.0308 11195.5263 9151.1656 5589.8864 5375.6922 9943.9612 TVB-3166 342 545.5543 243.5756 314.6179 583.2657 245.2646 289.6869 588.8629 591.6494 534.4775 94.8958 259.1178 1238.1033 613.5809 263.1938 Tyrosine 123 816.6954 3442.3061 380.6496 44566443.4700 37496364.2100 5118.2499 4318.7690 2009.3510 9287.2057 58785.4132 22082.1360 17957.2875 17692.8899 5246.0906 4427.0936 5035.9297 12249.5699 16483.0061 32227.8293 7986.6524 17118.3907 29024.1098 31201.9281 14817.1614 19536.8920 7966.5543 82033056.4300 86449160.6600 68329664.8100 78257100.1300 81758590.7800 76319349.2800 82485328.2700 83475742.3600 84966863.0500 71974761.5700 83271931.5200 86565896.9600 30763704.0200 81004455.8500 81700826.8400 86478401.1100 86861860.1200 85286381.9600 88089322.9700 40632429.8000 69243267.3100 70278652.8200 83122794.6600 Tyrosine 136 5839.5444 2691.0982 3933.1408 51624408.6300 46947437.8100 11228.9068 4852.7187 5835.9467 19764.0927 97114.9634 31124.0067 29560.1375 28804.5651 9043.5869 6797.7634 9943.7088 24420.9426 22600.1246 64064.6794 8731.1964 25236.4279 35485.4799 55513.3046 14261.6505 19750.9038 12743.3598 107166736.4000 100810199.1000 86723456.8100 101326827.3000 97195697.3000 98889243.0800 103681591.9000 101822418.7000 105345873.5000 93554707.8900 104211544.3000 113984216.5000 43807185.5500 109218046.9000 102994716.1000 105974575.7000 117225702.1000 115305650.4000 107452076.2000 54252242.2600 89461131.1300 83269862.0300 104807539.8000 Uracil 70 1888231.6680 1220840.8130 1028269.5430 568684.3922 235937.3774 349116.2251 368671.6855 178040.1806 177323.0633 132640.7059 275665.6926 151235.4146 47042.1081 74032.8173 206303.4432 487985.1123 245645.3392 212331.7401 259546.0384 371247.5995 448045.1304 155997.8546 17848.2543 155139.1341 203065.6502 275862.8515 739332.7641 640701.8530 832345.9072 551647.0894 518399.3632 762800.4415 729445.0455 623402.7185 380462.4583 621465.7784 510467.6745 775668.6537 770384.5151 511009.2150 723960.9757 624878.3720 613384.1578 472420.5654 551665.2513 603377.8088 731477.2852 417961.4010 704247.0578 Urea 44 74687.2514 108584.0289 72226.7705 62316.3524 86952.3234 69073.9597 48134.2488 134318.1141 78389.5285 183383.5085 127167.7478 68353.6100 191895.2006 69748.8240 53415.7248 55080.9712 82444.6372 104806.2446 202998.6125 98265.2635 72621.8617 76810.6812 147830.8266 123631.0105 180739.6669 66167.4462 1332406.0500 1353398.1900 1124368.2200 1348216.1810 1097517.1160 1042013.6370 1299030.0680 1101086.7990 985979.5750 1228353.8710 1231991.9900 1322063.6280 833188.9756 1286213.0360 1241729.1410 1354528.1580 1300074.0260 1261073.6670 1169822.9970 1301916.2820 1122417.9020 1253409.2560 1202977.8960 Valine 55 444.4152 151.7649 15295739.5800 15119518.7500 246.8446 465.9495 467.9114 1993.0488 12793.8614 1721.0523 1247.5227 1810.1978 1211.2248 144.7748 2027.8428 2970.1492 7447.4327 1396.5697 1851.4626 5743.4734 5904.6928 233.7376 3176.1543 616.9922 5890886.9280 7983613.9060 6110976.1740 5581870.8580 6252824.3910 5180799.1690 6879801.1260 7252156.5980 5800301.1320 6604031.4910 7476788.4130 7759426.1610 2521820.8490 6312584.8840 5517378.1030 5832018.8660 11712024.6800 9814606.2910 10015624.2100 4253402.3520 4162289.3290 5281468.2910 5682746.5050 Valine 72 5210.0435 2434.5361 6140.4286 43137222.0600 42253972.6200 6517.4614 3393.7248 7409.6916 10141.8237 42307.0386 21470.0727 14773.7718 22313.8920 9216.6449 5337.9980 3192.7346 17411.4703 21345.8835 24962.9307 11007.7921 16254.0604 17745.4569 25786.9641 7044.5051 14237.1420 11425.5578 16205739.8400 22821696.4300 17225046.0300 15142235.9500 17683730.9100 14739365.9700 18635147.3300 19693094.6300 16817805.8900 20002365.8200 21387586.5500 21550577.8900 7397151.6870 16723253.0900 15770127.2900 15858490.1500 30900117.7600 26762536.7900 27623164.3900 11912488.5300 11635982.9600 13949451.9100 16794857.5300 VY-3-135 355 1049.1487 681.9305 1325.7408 1671.7351 2660.1223 666.2616 334.4406 367.5769 685.7198 1342.5965 723.3977 3716.9758 1703.2896 1331.6671 676.1672 663.7715 2652.1304 703.0157 726.2674 4149.9666 2700.7879 361.8053 VY-3-135 412 6873.7150 4969.9233 1985.4056 3166.3423 4633.2326 4940.1866 7632.4849 17497.1698 11087.6047 1670.4544 3036.9539 8091.4848 17237.9482 11491.7596 11314.3085 7958.3492 15443.4503 19471.4691 4991.2951 5872.6446 4576.7217 2603.0261 2178.6043 13354.3210 8708.1982 3625.3140 19528.3539 12632.7846 58161.1520 15124.1224 30108.4609 35803.9472 70006.3800 42865.7848 12691.0787 18777.1644 15703.6037 23050.2840 42744.4778 14855.4560 4571.7044 20922.1342 18384.5048 13585.5971 12061.2093 28512.4467 18231.4649 66569.2939 40245.6657 VY-7-137 233 1371.5284 635.2302 2351.5367 602.8195 1215.1734 348.9636 672.5677 343.6900 597.0356 653.2466 322.2065 VY-7-137 508 1361.9993 1959.2555 687.2697 2071.3172 2385.1813 645.6548 647.4267 303.9128 645.1992 818.1306 943.6722 1004.4938 1002.5454 1004.9745 1276.1544 335.2838 630.3958 640.7573 521.9537 688.7989 648.4181 1032.3916 10413.3996 8998.1476 10558.7104 6696.5495 35701.4377 9269.5821 15200.2779 14716.6065 15798.8114 3815.9725 6491.4981 12326.8303 5555.8753 6321.1493 9687.3266 7967.3250 13066.8711 7535.7128 15887.4117 4021.3767 8712.9810 7917.0848 16675.8454 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 3-Ureidopropionic 61 111 C02642 4.55 3-Ureidopropionic 90 POS 111 C02642 4.63 4-Imidazoleacetic 54 96215 C02835 4.37 4-Imidazoleacetic 81 POS 96215 C02835 4.33 5-Aminovaleric 83 138 C00431 6.73 6-Aminocaproic 69 564 C02378 6.25 Acetylcholine 87 187 C01996 7.79 Acetyl-CoA 303 444493 C00024 5.4 Acetyl-CoA 428 444493 C00024 5.4 Adenine 119 190 C00147 3.37 Adenosylcobalamin 147 70678541 C00194 4.96 Adenosylcobalamin 341 70678541 C00194 4.99 ADP 136 6022 C00008 7.05 ADP 97 6022 C00008 7.03 Alanine 42 5950 C00041 6.27 Alanine 44 5950 C00041 6.29 AMP 136 6083 C00020 5.78 Arginine 157 6322 C00062 13.17 Arginine 70 6322 C00062 13.19 Asparagine 87 6267 C00152 6.65 Asymmetric dimethylarginine 70 123831 C03626 10.79 ATP 136 5957 C00002 7.97 ATP 232 5957 C00002 7.9 AZD3965 413 1.51 beta-Alanine 30 239 C00099 6.68 Betaine 58 247 C00719 4.1 Biotin 209 POS 171548 C00120 1.97 Biotin 227 171548 C00120 2.31 Caffeine 135 2519 C07481 1.67 Caffeine 138 2519 C07481 1.59 Carnitine 102 10917 C00318 5.33 Carnitine 85 10917 C00318 5.34 Carnosine 110 439224 C00386 6.88 Carnosine 210 439224 C00386 6.91 Cerulenin 207 5282054 C12058 1.54 Cerulenin 89 5282054 C12058 1.55 Choline 60 305 C00114 9.59 Citraconic 113 643798 C02226 2.83 Citrulline 113 9750 C00327 7.01 Citrulline 70 9750 C00327 7.01 Creatine 114 586 C00300 6.25 Creatine 90 586 C00300 6.25 Creatinine 86 588 C00791 4.45 Cyanocobalamin 147 5311498 C02823 4.33 Cyanocobalamin 457 5311498 C02823 4.26 Cysteine 76 5862 C00097 5.71 Cysteine PAR POS 5862 C00097 5.58 Cytidine 112 6175 C00475 4.74 Deoxycytidine 112 13711 C00881 3.98 Deoxyguanosine 152 135398592 C00330 4.38 Diethylsuccinate 101 31249 1.6 Dimethylmalonate 101 7943 1.66 DMSO 64 679 C11143 2.44 Doxycycline 321 54671203 C06973 2.64 Ethanolamine 29 700 C00189 12.12 Ethanolamine 44 700 C00189 12.13 Fasnall 218 16230362 1.85 Folic 295 135398658 C00504 7.63 Formyl-CoA 428 3082032 C00798 6.19 GABA 87 119 C00334 6.69 Glucosamine 84 439213 C00329 6.44 Glutamine 101 5961 C00064 6.53 Glutamine 84 5961 C00064 6.54 Glycine 30 750 C00037 6.89 Glycine 48 750 C00037 6.89 GSH 290 124886 C00051 5.97 GSH 76 124886 C00051 5.96 GSK2194069 344 67376285 1.58 Guanine 135 135398634 C00242 4.93 Guanosine 152 135398635 C00387 5.23 Histidine 110 POS 6274 C00135 6.5 Histidine 83 6274 C00135 6.48 Hypoxanthine 110 135398638 C00262 3.81 Hypoxanthine 67 135398638 C00262 3.81 Imidazole 42 795 C01589 2.81 Inosine 137 135398641 C00294 4.25 Isoleucine 58 6306 C00407 4.36 Isoleucine 69 6306 C00407 4.37 Kynurenic 144 POS 3845 C01717 1.68 Kynurenic 162 3845 C01717 1.71 Kynurenine 164 846 C01718 4.39 Kynurenine 94 846 C01718 4.19 Leucine 27 6106 C00123 4.09 Leucine 43 6106 C00123 4.09 LW6 135 16124726 1.92 LW6 180 16124726 1.56 Lysine 84 5962 C00047 12.5 Malonyl-CoA 303 644066 C00083 7.82 Malonyl-CoA 428 644066 C00083 7.85 Methionine 104 6137 C00073 4.55 Methionine 61 6137 C00073 4.55 Methotrexate 134 126941 C01937 4.73 Methotrexate 308 126941 C01937 4.72 Methylcobalamin 147 123134034 C06410 8.98 Methylcobalamin 636 123134034 C06410 Myristoyl-CoA 428 11966124 C02593 1.57 N-Acetyl-L-methionine 133 448580 C02712 1.92 N-Acetyl-L-methionine 144 448580 C02712 1.71 NAD+ 428 5892 C00006 5.96 NAD+ 524 5892 C00006 5.96 NADH 348 439153 C00004 5.74 NADH 649 439153 C00004 5.8 N-alpha-Acetyllysine 84 192590 C12989 6.38 Ne_Ne-Dimethyllysine 84 193344 10.61 N-epsilon-Acetyllysine 126 92832 C02727 5.2 N-epsilon-Methyllysine 144 164795 C02728 11.89 Niaciamide 106 936 C00153 2.81 Niaciamide 80 936 C00153 2.81 N,N-Dimethylglycine 58 673 C01026 4.79 N,N,N-Trimethyllysine 84 440120 C03793 10.96 O-Acetylcarnitine 145 7045767 C02571 4.07 O-Acetylcarnitine 85 7045767 C02571 4.07 O-Acyl(17:1)carnitine 85 1.57 O-Butyrylcarnitine 85 213144 C02862 2.79 O-Caproylcarnitine 85 3246938 1.64 O-Caprylcarnitine 85 11953821 C03299 1.61 O-Caprylylcarnitine 85 11953814 C02838 1.6 Octanoyl-CoA 428 445344 C01944 1.61 O-Enanthylcarnitine 85 42265 2.1 O-Erucioyl-L-carnitine 85 6441570 1.68 O-Formyl-L-carnitine 145 4.65 O-Lauroleoylcarnitine 85 156961751 1.59 O-Lauroylcarnitine 85 168381 1.59 O-Malonylcarnitine 85 91825606 5.18 O-Margaroylcarnitine 85 145720489 1.57 O-Myristoleoylcarnitine 85 53477791 1.57 O-Myristoylcarnitine 85 53477791 1.57 O-Oleoylcarnitine 85 46907933 1.54 O-Palmitoleoylcarnitine 85 156908005 1.56 O-Palmitoylcarnitine 85 11953816 C02990 1.55 O-Paullinoyl-L-carnitine 85 71464507 1.52 O-Pelargonylcarnitine 85 42281 1.63 O-Pentadecyloylcarnitine 85 93684 1.58 O-Propionylcarnitine 85 4485 C03017 2.53 Ornithine 70 6262 C00077 11.83 O-Stearoylcarnitine 85 3006797 1.53 O-Tridecyloylcarnitine 85 3072472 1.58 O-Undecyloylcarnitine 85 42294 1.61 O-Valerylcarnitine 85 6426903 1.7 pABA 120 978 C00568 3.81 Pantothenic 202 6613 C00864 2.79 Penicillin G 289 POS 5904 C05551 2.77 Picolinic 96 1018 C10164 2.85 Picolinic/Nicotinic 78 POS 1018 C10164 2.82 Pipecolinic 84 849 C00408 4.91 Proline 70 145742 C00148 5.13 Puro Heavy 121 439530 C01610 1.52 Pyridoxine 134 1054 C00314 2.83 Pyridoxine 152 1054 C00314 2.79 Pyroglutamic 84 7405 C01879 3.53 Rotenone 213 6758 C07593 1.54 Sarcosine 30 1088 C00213 5.86 Sarcosine 44 1088 C00213 5.85 Serine 60 5951 C00065 6.95 Thiamine 122 1130 C00378 10.13 Threonine 102 6288 C00188 6.06 Threonine 74 POS 6288 C00188 6.06 Thymidine 127 5789 C00214 2.82 Thymine 84 1135 C00178 2.64 trans-4-Hydroxyproline 68 5810 C01157 6.13 Trimethylamine N-oxide 59 1145 C01104 3.98 Tris 56 6503 C07182 1.66 Tryptophan 118 6305 C00078 4.64 Tryptophan 146 6305 C00078 4.64 TVB-2640 386 66548316 1.5 TVB-2640 412 66548316 1.5 TVB-3166 116 72947731 1.54 TVB-3166 342 72947731 1.55 Tyrosine 123 6057 C00082 5.39 Tyrosine 136 6057 C00082 5.39 Uracil 70 1174 C00106 2.65 Urea 44 1176 C00086 4.05 Valine 55 6287 C00183 4.96 Valine 72 6287 C00183 4.96 VY-3-135 355 1.55 VY-3-135 412 1.54 VY-7-137 233 1.59 VY-7-137 508 1.54 METABOLITES_END #END