#METABOLOMICS WORKBENCH dmukha_20240821_165636 DATATRACK_ID:5144 STUDY_ID:ST003434 ANALYSIS_ID:AN005642 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 Plasma concentrations of Fasnall in mice after a bolus of 10 mg/kg administered ST:STUDY_TITLE intraperitoneally. ST:STUDY_TYPE Plasma metabolomics ST:STUDY_SUMMARY A single dose of 10 mg/kg (drug/body weight) Fasnall was injected ST:STUDY_SUMMARY intraperitoneally (~50 ul of solution in 1:1 DMSO:PBS), and plasma samples were ST:STUDY_SUMMARY collected. Blood was collected through a cardiac puncture. EDTA was used as an ST:STUDY_SUMMARY anticoagulant. 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 Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:AGE_OR_AGE_RANGE 3 months SU:WEIGHT_OR_WEIGHT_RANGE 24-33 g SU:GENDER Female SU:ANIMAL_ANIMAL_SUPPLIER Wistar Animal Facility SU:ANIMAL_HOUSING Wistar Animal Facility SU:ANIMAL_FEED Standard chow diet #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 03 BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1081 Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:10 mg/kg Fasnall, 2 g/kg [D3] acetate bolus RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 0.2 ng_ml.mzML SUBJECT_SAMPLE_FACTORS - 05 BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1082 Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:10 mg/kg Fasnall, 2 g/kg [D3] acetate bolus RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 2 ng_ml.mzML SUBJECT_SAMPLE_FACTORS - 07 BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1083 Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:10 mg/kg Fasnall, 2 g/kg [D3] acetate bolus RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 20 ng_ml.mzML SUBJECT_SAMPLE_FACTORS - 09 BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1084 Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:10 mg/kg Fasnall, 2 g/kg [D3] acetate bolus RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 250 ng_ml.mzML SUBJECT_SAMPLE_FACTORS - 11 BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1085 Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:10 mg/kg Fasnall, 2 g/kg [D3] acetate bolus RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 1 ug_ml.mzML SUBJECT_SAMPLE_FACTORS - 13 BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1086 Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:10 mg/kg Fasnall, 2 g/kg [D3] acetate bolus RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 5 ug_ml.mzML SUBJECT_SAMPLE_FACTORS - 14 BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1087 Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:10 mg/kg Fasnall, 2 g/kg [D3] acetate bolus RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 10 ug_ml.mzML SUBJECT_SAMPLE_FACTORS - 04 BT-474 Xeno D3 Acetate 6 hrs Plasma DMSO 1089 Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:Vehicle (DMSO), 2 g/kg [D3] acetate bolus RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 1 ng_ml.mzML SUBJECT_SAMPLE_FACTORS - 06 BT-474 Xeno D3 Acetate 6 hrs Plasma DMSO 1090 Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:Vehicle (DMSO), 2 g/kg [D3] acetate bolus RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 10 ng_ml.mzML SUBJECT_SAMPLE_FACTORS - 08 BT-474 Xeno D3 Acetate 6 hrs Plasma DMSO 1091 Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:Vehicle (DMSO), 2 g/kg [D3] acetate bolus RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 100 ng_ml.mzML SUBJECT_SAMPLE_FACTORS - 10 BT-474 Xeno D3 Acetate 6 hrs Plasma DMSO 1092 Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:Vehicle (DMSO), 2 g/kg [D3] acetate bolus RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 500 ng_ml.mzML SUBJECT_SAMPLE_FACTORS - 12 BT-474 Xeno D3 Acetate 6 hrs Plasma DMSO 1093 Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:Vehicle (DMSO), 2 g/kg [D3] acetate bolus RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 2.5 ug_ml.mzML SUBJECT_SAMPLE_FACTORS - 45 Fasnall PK 1908 6 hrs Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Fasnall PK 1896 1 hr.mzML SUBJECT_SAMPLE_FACTORS - 46 Fasnall PK 1907 6 hrs Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Fasnall PK 1895 1 hr.mzML SUBJECT_SAMPLE_FACTORS - 47 Fasnall PK 1906 6 hrs Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Fasnall PK 1894 1 hr.mzML SUBJECT_SAMPLE_FACTORS - 48 Fasnall PK 1905 4 hrs Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Fasnall PK 1892 15min.mzML SUBJECT_SAMPLE_FACTORS - 49 Fasnall PK 1904 4 hrs Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Fasnall PK 1891 15min.mzML SUBJECT_SAMPLE_FACTORS - 50 Fasnall PK 1903 4 hrs Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Fasnall PK 1892 15min (2).mzML SUBJECT_SAMPLE_FACTORS - 51 Fasnall PK 1902 3 hrs Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Fasnall PK 1891 15min (2).mzML SUBJECT_SAMPLE_FACTORS - 52 Fasnall PK 1901 3 hrs Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Blank (4).mzML SUBJECT_SAMPLE_FACTORS - 53 Fasnall PK 1900 3 hrs Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-DMEM_F12 no adds (2).mzML SUBJECT_SAMPLE_FACTORS - 54 Fasnall PK 1899 2 hrs Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Blank (5).mzML SUBJECT_SAMPLE_FACTORS - 55 Fasnall PK 1898 2 hrs Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-BT-474 Xeno D3 Acetate 6 hrs Plasma DMSO 1089.mzML SUBJECT_SAMPLE_FACTORS - 56 Fasnall PK 1897 2 hrs Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-BT-474 Xeno D3 Acetate 6 hrs Plasma DMSO 1090.mzML SUBJECT_SAMPLE_FACTORS - 57 Fasnall PK 1896 1 hr Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-BT-474 Xeno D3 Acetate 6 hrs Plasma DMSO 1091.mzML SUBJECT_SAMPLE_FACTORS - 58 Fasnall PK 1895 1 hr Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-BT-474 Xeno D3 Acetate 6 hrs Plasma DMSO 1092.mzML SUBJECT_SAMPLE_FACTORS - 59 Fasnall PK 1894 1 hr Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-BT-474 Xeno D3 Acetate 6 hrs Plasma DMSO 1093.mzML SUBJECT_SAMPLE_FACTORS - 60 Fasnall PK 1892 15min Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1081.mzML SUBJECT_SAMPLE_FACTORS - 61 Fasnall PK 1891 15min Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1082.mzML SUBJECT_SAMPLE_FACTORS - 62 Fasnall PK 1892 15min Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1083.mzML SUBJECT_SAMPLE_FACTORS - 63 Fasnall PK 1891 15min Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1084.mzML SUBJECT_SAMPLE_FACTORS - 15 Plasma Fasnall Std 0.2 ng/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 25 ug_ml.mzML SUBJECT_SAMPLE_FACTORS - 16 Plasma Fasnall Std 1 ng/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 50 ug_ml.mzML SUBJECT_SAMPLE_FACTORS - 17 Plasma Fasnall Std 2 ng/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Blank (2).mzML SUBJECT_SAMPLE_FACTORS - 18 Plasma Fasnall Std 10 ng/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 0.2 ng_ml (2).mzML SUBJECT_SAMPLE_FACTORS - 19 Plasma Fasnall Std 20 ng/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 1 ng_ml (2).mzML SUBJECT_SAMPLE_FACTORS - 20 Plasma Fasnall Std 100 ng/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 2 ng_ml (2).mzML SUBJECT_SAMPLE_FACTORS - 21 Plasma Fasnall Std 250 ng/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 10 ng_ml (2).mzML SUBJECT_SAMPLE_FACTORS - 22 Plasma Fasnall Std 500 ng/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 20 ng_ml (2).mzML SUBJECT_SAMPLE_FACTORS - 23 Plasma Fasnall Std 1 ug/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 100 ng_ml (2).mzML SUBJECT_SAMPLE_FACTORS - 24 Plasma Fasnall Std 2.5 ug/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 250 ng_ml (2).mzML SUBJECT_SAMPLE_FACTORS - 25 Plasma Fasnall Std 5 ug/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 500 ng_ml (2).mzML SUBJECT_SAMPLE_FACTORS - 26 Plasma Fasnall Std 10 ug/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 1 ug_ml (2).mzML SUBJECT_SAMPLE_FACTORS - 27 Plasma Fasnall Std 25 ug/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 2.5 ug_ml (2).mzML SUBJECT_SAMPLE_FACTORS - 28 Plasma Fasnall Std 50 ug/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 5 ug_ml (2).mzML SUBJECT_SAMPLE_FACTORS - 30 Plasma Fasnall Std 0.2 ng/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 25 ug_ml (2).mzML SUBJECT_SAMPLE_FACTORS - 31 Plasma Fasnall Std 1 ng/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 50 ug_ml (2).mzML SUBJECT_SAMPLE_FACTORS - 32 Plasma Fasnall Std 2 ng/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Blank (3).mzML SUBJECT_SAMPLE_FACTORS - 33 Plasma Fasnall Std 10 ng/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Fasnall PK 1908 6 hrs.mzML SUBJECT_SAMPLE_FACTORS - 34 Plasma Fasnall Std 20 ng/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Fasnall PK 1907 6 hrs.mzML SUBJECT_SAMPLE_FACTORS - 35 Plasma Fasnall Std 100 ng/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Fasnall PK 1906 6 hrs.mzML SUBJECT_SAMPLE_FACTORS - 36 Plasma Fasnall Std 250 ng/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Fasnall PK 1905 4 hrs.mzML SUBJECT_SAMPLE_FACTORS - 37 Plasma Fasnall Std 500 ng/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Fasnall PK 1904 4 hrs.mzML SUBJECT_SAMPLE_FACTORS - 38 Plasma Fasnall Std 1 ug/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Fasnall PK 1903 4 hrs.mzML SUBJECT_SAMPLE_FACTORS - 39 Plasma Fasnall Std 2.5 ug/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Fasnall PK 1902 3 hrs.mzML SUBJECT_SAMPLE_FACTORS - 40 Plasma Fasnall Std 5 ug/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Fasnall PK 1901 3 hrs.mzML SUBJECT_SAMPLE_FACTORS - 41 Plasma Fasnall Std 10 ug/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Fasnall PK 1900 3 hrs.mzML SUBJECT_SAMPLE_FACTORS - 42 Plasma Fasnall Std 25 ug/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Fasnall PK 1899 2 hrs.mzML SUBJECT_SAMPLE_FACTORS - 43 Plasma Fasnall Std 50 ug/ml Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Fasnall PK 1898 2 hrs.mzML SUBJECT_SAMPLE_FACTORS - 01 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Blank.mzML SUBJECT_SAMPLE_FACTORS - 29 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Plasma Fasnall Std 10 ug_ml (2).mzML SUBJECT_SAMPLE_FACTORS - 44 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-Fasnall PK 1897 2 hrs.mzML SUBJECT_SAMPLE_FACTORS - 64 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1085.mzML SUBJECT_SAMPLE_FACTORS - 66 Blank Sample source:NA | Sample Type:Blank | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1087.mzML SUBJECT_SAMPLE_FACTORS - 02 DMEM/F12 no adds Sample source:NA | Sample Type:QC | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-DMEM_F12 no adds.mzML SUBJECT_SAMPLE_FACTORS - 65 DMEM/F12 no adds Sample source:NA | Sample Type:QC | Drug Treatment:NA RAW_FILE_NAME(Raw File Name)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma.wiff; RAW_FILE_NAME(Raw File Name 1)=20230812 Dima Fasnall PK and BT-474 Xeno Plasma-BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1086.mzML #COLLECTION CO:COLLECTION_SUMMARY Plasma metabolomics samples were prepared from whole blood mixed with EDTA to 10 CO:COLLECTION_SUMMARY mM final concentration. To separate plasma, blood samples were centrifuged at CO:COLLECTION_SUMMARY 2,000 g and 4 °C for 10 min. Then, 50 µl of plasma were mixed with 450 µl of CO:COLLECTION_SUMMARY 100% methanol to reach 90% final methanol concentration. Tissue metabolite CO:COLLECTION_SUMMARY extracts were prepared from ~50 mg snap-frozen tissue samples. Each sample was CO:COLLECTION_SUMMARY weighed while frozen. Frozen samples were ground at the temperature of liquid CO:COLLECTION_SUMMARY nitrogen by Retch Cryomill. Then, 80% methanol was added to each tube at a ratio CO:COLLECTION_SUMMARY of 1 ml per 50 mg of tissue. Regardless of the type of metabolite extracts, all CO:COLLECTION_SUMMARY samples were centrifuged at 18,000 g and 4 °C for 20 min. The supernatant was CO:COLLECTION_SUMMARY then transferred to new Eppendorf tubes and centrifuged again with the same CO:COLLECTION_SUMMARY parameters. After centrifugation, the extracts were transferred to glass LC-MS CO:COLLECTION_SUMMARY vials. CO:COLLECTION_PROTOCOL_FILENAME DM_metabolomics_samples.txt CO:SAMPLE_TYPE Blood (plasma) CO:COLLECTION_METHOD 90% 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 A single dose of 10 mg/kg (drug/body weight) Fasnall was injected TR:TREATMENT_SUMMARY intraperitoneally (~50 ul of solution in 1:1 DMSO:PBS), and plasma samples were TR:TREATMENT_SUMMARY collected. Blood was collected through a cardiac puncture. EDTA was used as an TR:TREATMENT_SUMMARY anticoagulant. TR:TREATMENT Drug bolus TR:TREATMENT_COMPOUND Fasnall TR:TREATMENT_ROUTE Intraperitoneal injection TR:TREATMENT_DOSE 10 mg/kg TR:TREATMENT_DOSEVOLUME ~50 ul TR:TREATMENT_DOSEDURATION Single dose, 6 h monitoring TR:TREATMENT_VEHICLE 1:1 DMSO:PBS TR:ANIMAL_ENDP_EUTHANASIA CO2 TR:ANIMAL_ENDP_TISSUE_COLL_LIST Blood #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Plasma metabolomics samples were prepared from whole blood mixed with EDTA to 10 SP:SAMPLEPREP_SUMMARY mM final concentration. To separate plasma, blood samples were centrifuged at SP:SAMPLEPREP_SUMMARY 2,000 g and 4 °C for 10 min. Then, 50 µl of plasma were mixed with 450 µl of SP:SAMPLEPREP_SUMMARY 100% methanol to reach 90% final methanol concentration. Tissue metabolite SP:SAMPLEPREP_SUMMARY extracts were prepared from ~50 mg snap-frozen tissue samples. Each sample was SP:SAMPLEPREP_SUMMARY weighed while frozen. Frozen samples were ground at the temperature of liquid SP:SAMPLEPREP_SUMMARY nitrogen by Retch Cryomill. Then, 80% methanol was added to each tube at a ratio SP:SAMPLEPREP_SUMMARY of 1 ml per 50 mg of tissue. Regardless of the type of metabolite extracts, all SP:SAMPLEPREP_SUMMARY samples were centrifuged at 18,000 g and 4 °C for 20 min. The supernatant was SP:SAMPLEPREP_SUMMARY then transferred to new Eppendorf tubes and centrifuged again with the same SP:SAMPLEPREP_SUMMARY parameters. After centrifugation, the extracts were transferred to glass LC-MS SP:SAMPLEPREP_SUMMARY vials. SP:SAMPLEPREP_PROTOCOL_FILENAME DM_metabolomics_samples.txt SP:PROCESSING_STORAGE_CONDITIONS 4â SP:EXTRACTION_METHOD 90% 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 08/12/2023 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 03 BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1081 05 BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1082 07 BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1083 09 BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1084 11 BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1085 13 BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1086 14 BT-474 Xeno D3 Acetate 6 hrs Plasma Fasnall 1087 04 BT-474 Xeno D3 Acetate 6 hrs Plasma DMSO 1089 06 BT-474 Xeno D3 Acetate 6 hrs Plasma DMSO 1090 08 BT-474 Xeno D3 Acetate 6 hrs Plasma DMSO 1091 10 BT-474 Xeno D3 Acetate 6 hrs Plasma DMSO 1092 12 BT-474 Xeno D3 Acetate 6 hrs Plasma DMSO 1093 45 Fasnall PK 1908 6 hrs 46 Fasnall PK 1907 6 hrs 47 Fasnall PK 1906 6 hrs 48 Fasnall PK 1905 4 hrs 49 Fasnall PK 1904 4 hrs 50 Fasnall PK 1903 4 hrs 51 Fasnall PK 1902 3 hrs 52 Fasnall PK 1901 3 hrs 53 Fasnall PK 1900 3 hrs 54 Fasnall PK 1899 2 hrs 55 Fasnall PK 1898 2 hrs 56 Fasnall PK 1897 2 hrs 57 Fasnall PK 1896 1 hr 58 Fasnall PK 1895 1 hr 59 Fasnall PK 1894 1 hr 60 Fasnall PK 1892 15min 61 Fasnall PK 1891 15min 62 Fasnall PK 1892 15min 63 Fasnall PK 1891 15min 15 Plasma Fasnall Std 0.2 ng/ml 16 Plasma Fasnall Std 1 ng/ml 17 Plasma Fasnall Std 2 ng/ml 18 Plasma Fasnall Std 10 ng/ml 19 Plasma Fasnall Std 20 ng/ml 20 Plasma Fasnall Std 100 ng/ml 21 Plasma Fasnall Std 250 ng/ml 22 Plasma Fasnall Std 500 ng/ml 23 Plasma Fasnall Std 1 ug/ml 24 Plasma Fasnall Std 2.5 ug/ml 25 Plasma Fasnall Std 5 ug/ml 26 Plasma Fasnall Std 10 ug/ml 27 Plasma Fasnall Std 25 ug/ml 28 Plasma Fasnall Std 50 ug/ml 30 Plasma Fasnall Std 0.2 ng/ml 31 Plasma Fasnall Std 1 ng/ml 32 Plasma Fasnall Std 2 ng/ml 33 Plasma Fasnall Std 10 ng/ml 34 Plasma Fasnall Std 20 ng/ml 35 Plasma Fasnall Std 100 ng/ml 36 Plasma Fasnall Std 250 ng/ml 37 Plasma Fasnall Std 500 ng/ml 38 Plasma Fasnall Std 1 ug/ml 39 Plasma Fasnall Std 2.5 ug/ml 40 Plasma Fasnall Std 5 ug/ml 41 Plasma Fasnall Std 10 ug/ml 42 Plasma Fasnall Std 25 ug/ml 43 Plasma Fasnall Std 50 ug/ml 01 Blank 29 Blank 44 Blank 64 Blank 66 Blank 02 DMEM/F12 no adds 65 DMEM/F12 no adds Factors Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:10 mg/kg Fasnall, 2 g/kg [D3] acetate bolus Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:10 mg/kg Fasnall, 2 g/kg [D3] acetate bolus Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:10 mg/kg Fasnall, 2 g/kg [D3] acetate bolus Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:10 mg/kg Fasnall, 2 g/kg [D3] acetate bolus Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:10 mg/kg Fasnall, 2 g/kg [D3] acetate bolus Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:10 mg/kg Fasnall, 2 g/kg [D3] acetate bolus Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:10 mg/kg Fasnall, 2 g/kg [D3] acetate bolus Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:Vehicle (DMSO), 2 g/kg [D3] acetate bolus Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:Vehicle (DMSO), 2 g/kg [D3] acetate bolus Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:Vehicle (DMSO), 2 g/kg [D3] acetate bolus Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:Vehicle (DMSO), 2 g/kg [D3] acetate bolus Sample source:BT-474 Xenograft in an NSG mouse | Sample Type:Tumor | Drug Treatment:Vehicle (DMSO), 2 g/kg [D3] acetate bolus Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall Sample source:Murine plasma - Pharmacokinetics experiment | Sample Type:Plasma | Drug Treatment:10 mg/kg Fasnall Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | Drug Treatment:NA Sample source:Murine plasma spiked with Fasnall | Sample Type:Plasma-based standard | 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: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 3-Ureidopropionic 61 1712.8738 2854.2697 803078.0587 458047.1467 502566.9162 189300.2786 383254.5090 514105.2561 428661.4870 424731.6126 361041.5877 419157.7153 722.1393 528.0677 1007.6930 324471.3426 331911.6315 583546.7779 390787.1279 627863.9313 389840.6115 706466.2523 606758.1423 434970.2077 337185.7101 150560.0669 272762.5982 380178.7225 196605.5460 862216.4763 336725.2224 130457.3262 558187.5146 427702.9333 3-Ureidopropionic 90 POS 1775854.6000 1972646.5910 978663.5530 1174520.1590 1611399.5620 412091.0171 391841.6155 517399.6776 641364.1624 1126624.8770 600749.8658 486939.3170 570974.6917 585194.7800 816914.4334 223918.9894 265448.0158 505420.3296 764875.8832 237096.9531 263471.6866 734717.8355 529657.4868 362863.9069 508971.9664 223828.5107 607795.3166 507863.8892 209481.0473 522350.8102 195698.4352 11738.7679 40349.7248 64705.5093 177235.3776 52003.0240 177144.0912 180579.5939 176308.2751 198323.7724 185499.5163 172475.0994 184343.5718 210084.5058 196573.4622 12580.0350 38172.1260 54439.5427 189351.5525 51831.2814 183272.9437 173875.5444 189712.5516 203218.7864 168939.4910 180048.3565 170099.4682 174872.4425 192604.8163 7040.0902 14241.0986 11814.5223 7733.2387 5437.7761 6295.9949 12566.3603 4-Imidazoleacetic 54 88385.6101 43363.3011 9281.1935 15945.4409 20273.0481 17560.8040 13714.4635 14703.9369 127560.9039 19038.3061 5252.1399 7763.1624 52470.6494 54195.4511 54095.0704 30254.5111 39156.9533 54387.1897 30594.2143 35134.2968 39412.9825 45876.4317 67453.9867 43496.1502 20532.5412 18546.6907 37640.7694 27895.5117 21298.4197 28739.3100 20396.6820 1171.3722 5931.3089 8269.5884 24091.8840 9807.0911 28208.3188 29986.2359 29506.4460 27938.2907 26081.6987 32871.0205 26648.9109 32512.2915 33434.5738 2009.9113 5185.6677 10382.1635 27566.1759 10180.6412 25122.9450 27939.7075 28654.6908 28393.2556 26732.2341 28092.5689 23786.9249 23235.3760 33646.4307 2754.5218 1691.2692 1625.9966 629.9460 1540.1922 1758.9437 1750.3491 4-Imidazoleacetic 81 POS 546631.4900 324888.9036 61434.9499 113220.6886 130480.1714 107309.9066 91055.3408 100148.3589 779404.3426 136267.8081 38398.2642 43299.3822 353527.5769 314449.1867 325856.3087 234927.9240 241321.1563 357543.9267 192618.7767 207085.2805 250048.4146 333286.8232 398637.4193 290443.9989 151013.9724 131409.5892 255700.3207 181722.5216 135125.5686 220392.8058 158028.6971 6766.7981 35188.2243 62419.2186 192206.5024 59790.6688 192065.1822 188855.8509 209180.0067 207259.5817 217933.5122 191381.2778 207130.2100 217885.4134 228784.8386 10551.5536 37568.8424 63403.1152 201018.0283 57285.3169 199910.5206 215071.4385 219450.3807 222458.3051 206520.5187 225035.2649 210139.9374 216584.7120 231354.3388 2762.5155 3363.0236 5505.8492 3679.8710 2749.4877 9787.7554 10127.2908 5-Aminovaleric 83 41206.8751 3853.2195 4767.9432 10387.0033 6490.2620 10415.2207 6672.7343 4283.7419 4375.1122 5573.9398 4330.4054 11494.7653 20504.6385 11942.9670 26974.9974 18891.7126 16288.2864 25138.5795 19649.9801 13372.1485 17239.2131 20095.7347 34485.9077 9709.3395 13600.8929 7058.8322 9450.8132 9285.4996 20097.2863 12830.0987 19692.1641 1886.1969 2962.0413 4550.5851 19369.2680 5659.3608 18247.7997 14212.2872 16655.2157 16927.4779 12159.0305 17326.4877 19555.6803 17199.0778 16564.2647 1991.7499 5208.1961 6864.1113 17350.2380 8120.5351 19654.9547 14372.1856 15224.5288 13307.8227 16548.3007 16940.6305 14054.7537 16673.7604 19322.4933 2910.3732 1789.7220 1207.3669 1430.7033 1899.7176 2666.0113 2422.6305 6-Aminocaproic 69 114573.4919 187739.6017 237460.1188 75485.8667 181538.8971 278507.4355 74713.0267 95512.3187 385393.0169 242310.5183 319825.9212 75872.0369 67564.8879 110986.7147 95174.0665 97086.5372 96874.5440 110587.3617 224847.6376 161544.2780 179138.9067 293333.6858 182202.0982 166379.5662 85975.7455 119280.7932 156528.3546 399200.3411 484002.6738 485503.2607 432500.1641 7371.9006 34370.6845 47703.4121 151031.6819 57602.7003 120154.8397 127591.8467 120894.1184 129328.0593 123894.2766 135377.1127 149679.3917 133448.4016 120872.9863 6642.7582 33990.2226 41198.5945 120193.1739 43403.4451 110899.0781 99506.6676 139606.6696 130751.3247 125385.3280 131559.2801 117708.8876 130329.6207 130803.7833 2114.5160 2702.0060 1223.0754 2298.7723 3210.4545 17657.2559 16560.2564 Acetylcholine 87 5493.3747 2804.2195 19673.4748 4861.9292 7595.1313 3644.6880 578.2353 27596.6720 417.4434 1782.2871 12458.9691 4212.1389 28735.0051 4228.7728 10510.1427 6125.7975 2429.3526 4170.0254 2398.9626 22722.9638 6012.0586 4660.4828 4107.8814 1478.3039 4184.1932 5484.0731 3670.8583 2268.7282 9874.8286 1784.8658 2999.5456 2572.3582 4528.7813 6527.4344 11141.5718 7464.9778 3197.1020 1278.3698 6798.3633 3461.5105 6115.5179 10782.5668 3479.2022 1348.6765 11632.2262 1316.7806 704.2487 8404.3712 7153.9076 5535.2406 4049.6547 8036.5684 11295.7762 1450.8336 5709.5807 5543.2560 2147.9792 7233.6612 987.6666 7457.8428 10036.3746 8671.3389 6255.5446 5441.9987 Acetyl-CoA 303 1427.2689 325.4194 2055.9231 212.3491 3199.3238 7337.4556 1865.0952 8609.5738 11859.1331 4527.5616 6082.1689 265.6680 8743.8860 2926.9625 5152.2054 1135.5949 2351.5354 1422.4611 80134.6625 9779.5791 7250.4566 12942.7813 2747.8218 3515.1258 1345.3614 15006.8027 3534.9446 33238.0920 28730.0239 39945.9004 29694.5442 78.2164 520.1586 630.7780 2200.7952 419.5902 2258.4740 1469.5481 1686.0770 2820.4452 1731.8550 2306.0404 2424.6702 1690.4259 1067.4341 73.5187 245.0288 901.2466 2631.2324 185.4437 1791.8363 1724.4208 3131.5172 1983.4857 1512.2647 2295.8055 1269.4810 1274.3594 2307.3831 81.3623 65.3509 73.6140 Acetyl-CoA 428 388.1846 210.7020 289.4323 927.0484 644.7248 1818.8720 179.1434 842.2466 817.9579 173.3154 362.7448 23.5881 176.9227 9154.5175 1670.1374 236.7128 2131.3045 90.0216 311.1544 82.6855 1285.6027 3159.6313 3112.3043 3380.0445 2787.2686 74.6649 133.3843 101.6090 467.5436 32.2605 955.0492 213.2073 278.9310 285.4315 336.0019 189.5928 199.7509 169.7726 Adenine 119 22637.3968 32858.5619 21746.8354 18719.4167 22094.8440 17341.6084 4301.1516 21916.3761 30170.7869 18105.1485 10355.2704 13191.8857 143321.2473 35720.7246 5103.6006 14943.0397 15958.3938 33196.0703 288179.7778 14345.5573 20501.2845 522956.5483 113809.7395 16345.9702 14105.2262 8226.1820 50148.0964 220251.1588 1556545.8860 285017.5284 1674516.8360 2761.5431 6652.3069 16185.1325 20359.9850 5686.0157 15523.2896 17775.0479 15121.0361 19349.6852 19834.8202 24194.7652 17315.9568 26561.0892 20642.6995 11175.9896 3910.3942 11811.3468 18479.8079 6595.2335 17606.6013 17635.7202 27601.7486 26048.8855 13243.0689 25987.6960 21775.3749 27934.1848 29129.5837 4305.0445 1892.0062 3017.8226 7734.7656 2806.8816 10338.3286 8155.6489 Adenosylcobalamin 147 398.9915 1345.7235 1244.8710 2842.4349 1475.3106 756.9375 2052.0305 2148.7297 2554.9399 2181.1247 371.4446 2344.7899 1210.4649 700.3069 226.7344 526.4877 853.6229 649.8750 594.4566 449.0552 982.6664 450.9833 538.1266 1276.1086 763.0122 305.6293 316.8630 305.5403 260.7845 675.8018 161.7761 208.1247 146.1600 298.9920 327.2692 159.2041 315.5083 80.5913 79.0084 74.7118 231.8564 88.1437 78.8770 76.3388 74.0884 78.9249 145.1693 209.1491 81.0057 304.2222 295.3860 313.1433 301.3851 351.9305 148.4763 151.9752 70.4737 64.9963 68.8983 863.8917 146.2092 Adenosylcobalamin 341 27.0097 ADP 136 1016193.2970 470188.2370 247727.1507 103866.0786 242810.0076 604146.3416 546884.7602 761475.2613 352962.9098 411153.6890 41571.2706 334965.8296 792202.5550 491712.5089 309156.2545 352377.7884 773743.1040 264498.5405 1002835.6200 1939123.6350 1436762.9320 427429.3987 1293286.8800 431720.1148 265891.3921 353457.9031 794118.0313 1514421.9200 78772.1340 1543289.7220 66746.8307 129789.5300 424278.5480 802195.1928 2546125.2170 799846.5519 2751177.8930 2772066.4320 2529649.8450 2766289.9820 2808310.2900 3027318.0570 2900684.8070 2866654.7770 3099757.5200 189285.1678 492435.3268 878222.7688 2400775.7150 915947.2268 2511326.8030 3099673.4850 2644676.2570 3135141.9410 3053257.3130 2978304.1760 2978368.4320 2501753.6780 3000485.4640 3209.5620 150391.9683 123462.3236 15795.5669 17121.4766 2017.6330 58475.1506 ADP 97 16235.9218 5412.6347 3921.4227 2130.6252 12875.0378 6967.7518 12097.6670 12934.3656 5588.2925 776.2333 4092.6406 1182.1052 352.4810 4351.1622 3743.5693 1879.9429 35570.6069 39502.0991 25396.3461 4813.4891 10836.3394 1935.8587 470.1158 617.7360 3563.7178 19788.7736 59915.9465 1668.1168 3320.3362 77927.2185 7804.8430 48679.9535 41364.9494 54752.3925 59324.7044 54760.5784 48263.5422 39526.4923 56533.2007 59889.5627 3222.3953 2261.6098 11513.9405 49592.1993 10715.9416 60807.4505 64049.9482 69093.9668 38500.5580 80519.3750 55567.6774 50448.3544 63318.1685 69755.0493 1121.6480 1025.8417 Alanine 42 108248.2798 148121.1806 194198.0726 101586.5733 201145.8394 210726.1884 73952.2192 103209.8411 241657.9027 158123.8717 167800.1732 58198.4206 116559.7966 184175.7716 175426.7086 121165.9732 145998.3041 209715.0334 225488.1914 183724.0712 178171.7552 300242.2371 234193.5647 180342.3764 141183.3798 118896.6867 207947.2509 301122.2781 244329.8066 326517.2231 244328.0842 14343.0937 27098.1368 58493.7646 162722.7021 44391.1675 126161.5486 146060.2386 127061.4235 130675.0718 128309.4065 136656.4694 117088.4032 124324.3653 135292.9493 8863.7176 42623.1048 45505.6750 117800.0464 51493.7002 133115.4573 109619.6898 127064.5251 131835.6299 117534.6845 141336.4367 120561.3344 130424.7014 147134.2481 1168.6090 982.7692 7166.3828 1713.9009 3434.4428 45214.1660 55143.6752 Alanine 44 6125537.9360 7648975.2330 9743566.8330 7215010.5730 12119254.9300 11072837.2200 4448798.0930 4544427.0370 12706549.9700 8183766.6440 8113853.4070 3803031.4990 7586258.0560 11225618.3400 10456195.6100 8757526.4150 10328150.7900 11991391.2400 11945537.0200 11396539.1700 11351091.4500 18520585.4600 15277873.0500 11175345.2600 8766194.7380 7576418.2720 11371861.7400 16523897.4000 13265978.8800 18243716.8100 13018446.8300 436670.4572 1573687.4030 2881964.4460 8055659.4730 2832006.2110 7689831.9060 7471045.7910 7470698.2600 7759580.9200 7817606.7330 7470324.9270 8082556.0290 7402407.7400 8008808.8180 405868.6538 1499886.4350 2695185.6130 6664413.1910 2493991.8420 6984554.7310 7300833.8790 7807866.2420 7567731.8540 7251878.7120 7870858.6930 7529627.5700 7465616.8070 7776597.0820 8498.4404 8205.0249 3484.0006 3155635.0480 2968740.1850 AMP 136 4859189.4720 5464607.4720 9915965.7640 489033.2547 4080036.5790 8225549.2300 3436068.0070 5680436.5140 9397684.5120 4695772.1110 5450291.1230 1912005.1620 3375653.3600 2088364.4280 1916780.4520 1941044.8670 2532653.3750 646084.3484 13602465.9600 8044199.7880 10402052.7700 10208894.6800 5195060.7230 2019270.7500 815150.3512 1375713.1210 2562618.5270 15296315.3400 13315895.3200 17249671.0500 12718803.7500 241867.2546 1138492.3970 2168015.4780 7233472.7540 2107582.6410 6788838.1020 6185922.7010 5861177.1660 5979205.0510 6528157.9370 6217716.5200 5833416.7610 6292336.6770 6368359.8880 275509.7506 1117730.8310 2109590.5720 5515158.1540 1951515.9560 6220748.7280 6007628.0520 6147126.0570 5693098.0070 6163502.1950 6256003.6640 6174428.6670 6169029.2200 6634511.2870 3606.7793 31046.3965 24937.7605 19189.2759 13773.6347 9447.2908 27384.1268 Arginine 157 446580.8172 140465.2777 255650.2688 232267.0865 448114.4396 548534.5225 380281.1829 220593.7623 541697.1268 352668.8246 111748.5036 535806.0815 927766.3483 784761.9845 882890.7637 937541.1565 985034.8402 270339.4638 837647.0559 1066539.8720 1003493.9850 634986.9950 327104.8063 340996.5904 19177.2559 108225.0457 186760.4417 189480.2761 726673.6580 684740.2055 663614.6642 705175.4736 669409.4233 652065.1138 734048.8741 32933.2684 104008.0789 188079.6088 165996.5390 674468.0855 677403.0114 631100.9444 710481.9303 692629.5729 235409.9558 23019.7740 10787.3791 14473.0350 32097.4993 2564194.6790 3838788.6770 Arginine 70 31406220.3600 5280995.8010 19463497.4900 16406757.1900 38198354.0800 49337398.6700 32762049.9600 12884082.2400 28584155.4500 25960880.2500 7454592.5250 47200181.1500 61216574.9500 76844774.7200 67799489.1900 63061316.1700 79791800.4900 82729523.5600 24612904.4200 61664283.9900 73166815.8900 65341782.5900 86506404.3400 86846622.4300 56965652.0700 56317922.7500 64904130.5000 42398659.7900 28294986.0700 49134078.2500 30309382.3400 3107259.0490 9876289.8080 18519844.8400 57179458.6100 16818787.7500 56778700.1800 57222845.6300 54478296.5000 57544987.2200 59516394.8100 57256151.9700 57260320.2300 57609873.7500 61213903.1300 3075192.5050 9820197.5590 17768472.5900 55709164.0000 16605247.8600 55215974.2200 56713378.2000 59033400.1200 58328536.1000 54509513.0400 56545368.5200 59415943.8200 59407725.4800 59148936.3900 570619.6635 1412359.0100 1325364.2860 956685.0345 3383112.0250 189632030.1000 264478822.3000 Asparagine 87 789130.4247 343788.9257 297325.2258 422996.9254 516012.3475 397102.5648 228651.4821 210684.7787 229606.5971 288426.1895 229425.3140 238306.6934 361494.9881 589473.2855 508333.0545 484468.0316 529595.2192 699487.2788 496469.6648 476633.7615 523469.2454 614478.0642 679275.3843 619267.9564 312062.6759 348774.6228 379053.6662 413132.9621 301374.0755 494823.0918 296419.9745 18472.1906 96341.7089 172328.2200 518732.2580 178497.9116 602573.0695 522191.2664 536625.2609 553347.3960 635618.3498 629752.7416 638668.8582 623857.8476 470332.5478 40698.4499 170036.5024 243678.1071 571210.5158 213076.5914 596790.9153 582140.3279 640349.2403 588031.6885 573239.8560 642230.1750 616767.4845 609864.6508 670183.3368 2948.1449 1589.5061 3829.4263 4238.4135 5178.5604 1394032.3420 1493447.1350 Asymmetric dimethylarginine 70 3199533.8810 3505777.1570 1851862.3340 1902376.5010 2352074.2070 1920721.0570 1707344.3160 1896885.8970 1649815.9190 1826509.1780 1298857.9790 2366040.6020 1750346.6960 2547971.2920 2214413.8800 1814148.3180 1934067.2040 2258488.0960 1338782.5640 2045170.3350 1812206.8350 2369312.7030 2423625.5920 2549343.5870 1591266.3940 1607106.1380 2132364.1430 1691229.3980 1034833.7260 1971265.8840 1051070.3000 31021.2906 154131.1951 304669.9855 1455390.3570 312344.3781 1413645.9240 1415963.5210 1353569.6380 1559506.5830 1486673.8440 1526349.2280 1573715.6510 1442667.2630 1553937.4460 34874.4016 170700.5920 319963.6406 1461023.4880 279416.3671 1597012.4220 1397229.6970 1489892.5430 1543697.2270 1495097.8230 1526312.5750 1513014.8300 1480004.9470 1587747.5330 891.8762 1016.9031 1794.5419 1086.4534 1225.2875 1645.1810 608.5131 ATP 136 289951.0315 143777.8481 66480.7305 31375.1596 47901.8521 25643.3951 43272.3201 183604.0024 299598.7375 97039.3552 3117.3033 65159.4620 610270.3534 575075.9629 418784.5173 131368.3256 165795.4038 47774.6820 41164.6418 146019.0321 149129.4991 26890.8460 254743.8951 105822.6586 44112.4596 35741.3895 142149.8833 88158.9976 5032.2738 66828.2649 6710.4991 62097.3806 143223.4927 118293.5578 1093772.5690 360276.8127 1391660.7070 1326718.0060 1369598.8130 1421787.4860 1305059.2990 1438350.6080 1134063.0820 1330027.5130 1412818.4620 83778.9265 75854.2937 276267.8308 844541.2935 362660.4673 1245445.1540 1197717.2830 1315566.5330 1105231.0410 1189910.4700 1099225.8340 1384517.4150 1453667.6120 1184626.4500 1167.4494 71255.7917 105830.8088 20055.0513 16870.0565 1610.9765 17095.8834 ATP 232 3423.7133 1419.6241 498.6332 529.7224 1726.0334 669.1408 2624.5746 962.3095 343.8538 9875.0117 4329.7876 1532.0506 2971.8187 1106.0774 1142.9264 1039.2211 2983.9832 1378.3544 1105.2934 2401.4473 1326.2217 424.0259 897.4651 1207.2739 470.0488 830.8237 298.1215 1493.6581 3170.5833 19597.0886 5534.7109 19654.1715 18653.7625 24667.4411 26907.1365 31946.9029 24462.5188 26614.6467 29774.8724 16961.9545 1332.2118 1094.7980 5195.6356 15415.5455 1784.5425 21206.9740 24433.9856 22039.0434 18279.6905 23866.5923 15090.0699 20486.2595 24952.9956 27646.3921 1253.8513 1155.5535 AZD3965 413 1203.9348 645.5325 309.8133 283.6860 605.0196 1866.7122 619.4497 632.3088 615.6190 315.1249 326.5312 270.6272 886.1147 823.4885 278.2020 607.5518 1282.4562 710.7303 306.1465 870.7716 309.1073 595.6783 539.1271 606.7529 294.5202 578.8348 592.8091 618.8817 271.2423 298.3370 805.8114 298.7495 294.1472 299.7166 299.8107 624.1839 372.1308 beta-Alanine 30 51774.5769 39420.1754 84091.9781 58787.7601 121417.8360 51907.2993 17867.3986 11567.6917 30588.2145 30573.7535 20030.8692 18622.0409 23790.2733 21714.5519 25145.2623 22080.7349 25010.0459 27230.5299 66174.9694 27154.4208 23318.3426 98188.3535 32017.7010 21523.4715 15574.6663 18079.9728 25768.8981 74907.7285 22573.3414 87984.3598 15503.3511 4873.1543 12246.3209 17118.0572 51866.6689 18807.2224 51901.5712 50185.1032 47286.0624 56769.0964 58007.6983 44916.2327 62843.4512 53563.5103 54279.7453 1438.6554 12526.3890 21136.9211 56546.4492 16592.7968 51395.4609 40801.9422 56942.6745 56150.1511 50844.1430 55594.8219 59611.8996 64821.5849 53331.6900 5448.1997 433.4421 3100.7683 407.0966 1490.0297 5990.2079 882.5133 Betaine 58 122215679.3000 110243493.2000 114376814.5000 131753827.5000 130104461.9000 110667501.1000 81695353.1700 117388876.5000 128780390.7000 113463161.0000 71312893.2600 75582907.3000 154072633.9000 160145578.0000 174214326.6000 104791850.4000 108146027.6000 147712792.2000 152172791.8000 109342496.8000 104617377.2000 144100406.2000 133623006.6000 79285741.4400 101661099.4000 66432660.7800 114804568.1000 126781887.5000 68930131.8900 132606893.6000 78529680.1800 4691411.1930 21815643.1300 33873872.4500 122330236.0000 34207881.3100 124483215.5000 129049082.3000 119636972.6000 130269037.3000 126835922.0000 130762100.4000 127273099.9000 127152842.7000 144570438.7000 4858053.5710 19293627.7100 38691605.1300 126325802.4000 35637612.4100 125752912.0000 128984573.0000 131728300.9000 128076729.0000 130641415.6000 132104707.6000 125595630.9000 126999839.4000 143418802.8000 236397.0553 501848.8621 822514.5115 400119.8165 972003.2164 646348.1955 593975.1292 Biotin 209 POS 614.9112 1528.0864 1812.6345 2881.5589 362.9788 380.4066 953.3893 1105.1894 181.0407 553.2993 746.3050 412.6992 414.5806 389.2471 372.9670 1967.6988 1099.2411 749.0504 616.5226 773.5576 204.1199 1097.4184 825.1655 600.3170 407.2972 1052.2757 193.9228 338.4057 975.1128 691.7813 195.2686 748.4747 196.9755 522.5156 606.8177 599.1746 563.6406 190.2650 193.2266 853.3686 565.7014 765.2826 390.6750 1600.8222 991.1059 368.3607 4039.3620 774.4867 1308.6807 Biotin 227 2487.2837 5488.1026 8460.1131 2843.8024 3066.5433 2725.7622 2449.4111 4999.4468 6497.3178 5443.2210 3835.4703 754.2561 2514.9125 2420.1726 3606.0140 2438.8549 4925.3687 3441.9157 1896.4317 5036.7106 1314.6117 2453.4159 3635.3568 2487.4816 1892.6760 1940.9031 2545.2593 592.8179 5160.9846 5886.8070 6585.3073 2972.0614 6579.1440 5549.6684 2794.7582 2910.0310 2196.0066 3464.6527 2117.5450 451.4929 2588.2565 1505.7311 1278.2766 9449.5158 4551.5144 2255.7626 4835.4889 4298.8044 5907.2147 2448.8819 3965.0139 3905.1426 5060.8597 1156.6217 894.3908 851.6474 916.9474 4846.8629 4209.9139 4194.0586 2530.4954 7063.1397 1665.6253 5541.1042 4903.7534 Caffeine 135 25423.7681 47879.6355 20361.9330 10121.1849 21144.9181 39637.8592 11619.2683 11179.9878 26070.1473 27170.2983 31449.2901 26809.3727 16316.8345 19004.9617 11482.9131 24434.0280 14446.5287 20331.6722 21544.9147 35547.0216 26654.9702 8225.1911 17651.6500 20183.1327 25834.4433 39298.8858 17780.1794 16012.8014 18948.5353 24947.7890 20822.4156 5484.1161 32088.3484 26628.0678 33540.9547 21613.6935 22020.7116 28468.5979 27186.4560 26253.9751 43600.0612 23765.7794 32426.7626 24642.1362 44313.4345 16145.9296 28369.2338 42636.5933 41231.4134 16409.6508 37837.2550 35728.3602 28805.8775 26905.6289 51046.6476 21746.4000 25469.9206 20455.3620 22447.3055 111717.0527 62110.4235 57265.5693 99221.9230 76660.0032 50374.1559 40601.2434 Caffeine 138 4109.8853 1111.6561 35554.3092 825.8797 5969.2997 7784.8977 4109.8713 7833.5046 4421.6418 7359.7579 3577.7042 10186.0316 7510.3994 9155.2544 1600.1387 1286.4851 1432.7526 6328.7716 7724.2784 5975.1023 6622.7558 9534.8625 3093.9331 6342.7239 3889.0683 6378.0834 1747.2760 5668.1643 2019.2949 10702.7715 19960.9836 5243.1075 10668.5574 1466.8646 7152.8597 2313.1275 2837.6752 14525.2149 3411.1714 11163.7317 2030.6846 6345.1030 3438.1819 1274.2355 10248.7928 3434.8303 28470.1971 2578.8982 24624.8069 2417.0101 7207.0061 1766.5267 8041.6729 6908.2095 4065.7824 5679.7695 2333.0904 6462.2401 23727.6405 40412.9610 5904.8771 12859.2278 62291.2570 8729.2459 4956.4890 Carnitine 102 4631629.8500 6844574.7160 7984560.3560 6381360.2160 13208252.3400 7580410.5260 4427515.6280 6674613.6760 8638417.1700 7473735.4140 6683929.7170 3715654.4720 19523938.2700 20288400.1400 19565272.9800 14650807.9800 15317258.2700 20380744.8500 17756109.1800 17085637.8500 15212184.0800 23432619.2900 19959468.9000 12016365.6700 11083617.2900 6666315.3050 12437939.3600 12469494.2900 10638870.4400 14208968.6000 10360567.8900 297072.8883 1581589.5940 3234009.4760 13845400.8100 2776438.2360 13037738.1800 13162489.7700 14536992.8100 14091090.9500 13936835.3100 13606844.9400 13141669.9900 14047981.7600 15048075.0600 355980.9332 1647646.8770 3243354.9860 13688935.5200 3052567.0280 13469125.3000 13748092.8700 14173795.7000 14425942.1100 13974122.8900 13704512.5500 14561769.0400 13954532.4900 14504231.9600 Carnitine 85 16517195.6400 23347234.6200 27430041.1200 22733042.5400 44238288.4700 25000754.9700 15478389.7500 20852625.9800 28343574.5800 26497236.3600 22030587.2600 13579929.7000 60797746.0100 59682452.5400 63007824.2700 44480507.3300 47999115.1800 60015276.9900 55473766.6800 54821800.3400 48266135.2800 66360926.2700 56407530.7700 40457886.1200 33763704.4300 22433182.8000 39693960.3600 41183503.4300 33573217.3500 45323415.0800 33892297.8500 1142626.1590 5767969.0880 11543925.7100 45008781.9500 10878012.2600 42590760.2400 46113349.3800 45581146.0500 47111730.2100 45829613.1700 44807283.5900 45728043.3500 46705231.6100 48406549.4400 1274527.3220 6074850.9240 11116953.1800 46633109.9800 11319373.0200 42700793.8900 44043798.0300 46344726.9500 46521984.1100 44384909.0300 46092294.6300 45154701.0400 48035216.3500 48729174.5900 2995.4281 5177.3371 1319.6759 1424.9016 3421.4713 1517.7019 2665.4575 Carnosine 110 264959.1437 244556.6425 209238.7882 155135.4657 288194.5208 189616.5849 103324.9654 240893.4523 302441.6386 203363.7296 251526.2061 121806.3130 94649.7454 87118.3207 116604.6489 69849.8597 67799.5968 70031.0204 123231.1086 80475.9327 75247.7976 114803.0467 61849.0837 50386.4781 97306.3379 67180.8412 127618.9139 399569.2138 388634.6909 372699.9412 402301.4115 6308.5207 20026.1640 27872.5227 54263.6658 41520.1024 74074.8452 78128.4996 75205.2602 66431.0530 70050.8465 65994.9904 69700.3968 75145.0419 71435.3942 3119.4884 14337.0162 26051.2377 69612.9137 36194.8388 75227.3624 80565.3073 85673.9116 75107.9388 72074.8193 73300.1249 94611.9299 84752.7786 86432.4719 1047.5517 1247.8021 1575.3382 2299.8572 2830.9945 1309.1925 2867.5523 Carnosine 210 8929.4119 5895.8660 7813.0463 10085.9242 12100.9970 12480.8632 9284.0955 12000.2850 6710.0100 9468.6690 18109.7805 6219.8652 4716.8150 5686.5408 2590.1661 5875.3026 6113.2988 6735.0294 6734.5645 6646.6641 7748.6340 4635.1840 3840.2636 5156.7037 6872.5350 4411.6255 11108.7607 16131.1301 15872.4749 15116.6341 9045.4714 2392.2255 321.4762 3550.6931 4616.8604 3737.1739 6472.6964 5277.4592 1838.8088 3820.3886 4492.6206 6456.4704 8000.7095 5104.5460 179.0733 7610.5366 2611.6674 2157.3010 5879.6156 3922.3632 3058.3717 5119.0120 5822.5334 4108.5093 6255.5698 7149.8454 2389.2933 Cerulenin 207 26135.6729 25646.2442 15812.3126 14645.1627 18981.4362 27926.0453 23934.0287 18247.0332 15761.9328 27489.6886 42640.0812 13696.6095 9702.2190 22105.4457 12787.3966 21613.2183 14917.5288 10962.3435 17355.4472 21635.0020 19810.0963 12141.0839 13923.0908 24570.0185 18723.7798 24294.5945 17992.2148 11565.3797 16672.9974 54466.6377 22476.5405 25753.2126 23191.4879 39865.0822 127164.6911 22665.5369 48401.2359 54910.7224 52271.9200 56192.7404 47310.0217 40463.1653 59667.5969 51531.0828 56394.0853 9920.2132 30152.9310 95002.3651 119383.3498 25521.6622 54074.2767 65690.2867 79218.2164 65394.9156 57237.9727 53213.0469 77621.5441 58307.9375 77934.5057 34980.0057 30576.3823 27630.4844 28279.1036 29791.1045 100891.3997 101497.3215 Cerulenin 89 244866.0519 245338.4176 163357.7163 172032.3234 133925.7248 251929.4335 146520.4453 175792.1284 167377.0277 164739.4408 325241.7423 171919.6590 81769.6761 164294.1146 135831.8990 96181.2437 79247.9036 58010.4459 57108.8463 113343.3445 109922.9800 74859.5902 118572.2890 131330.2688 96440.2611 173804.3147 123564.6456 116037.1055 147784.8227 158338.4788 208851.1284 27055.9216 137518.4250 215831.7416 710272.7784 139782.5559 429363.4409 492891.4291 677241.3986 652041.5321 580016.6909 598147.0351 694555.5173 687860.8786 606787.2787 21586.9222 103191.1368 261643.0208 687892.7003 137198.3394 453433.5475 565988.9839 635751.3004 714225.0526 436280.7529 583396.5345 820239.5182 704596.8483 690748.8427 171567.1472 209328.9163 162636.9112 213087.5618 152750.5607 270373.2449 192403.8912 Choline 60 8083668.8280 10065021.4400 13313597.0800 15174501.2100 26200418.1300 23895377.7500 3373178.6710 8326630.6060 16316848.1200 11755000.7600 9804360.0230 4657744.7960 9500915.8460 10470385.4800 11998450.4200 7794809.7780 6523191.4730 7753473.4810 8311997.4700 6940412.0360 5844767.7700 15365588.4800 7610348.3600 5034972.8800 5035465.6090 3074150.0320 6732741.3940 10595732.0800 9483408.9110 10995927.6300 9033734.3800 160246.5809 587826.8614 1150286.5830 4968643.1330 1195296.0970 5074582.1780 5482566.0590 5098399.8500 6249311.8450 5228169.0720 5293626.3730 5583842.5830 5422647.0240 6089009.0350 173683.2079 609692.1152 1179184.5850 5400364.8920 1158130.5810 5362835.9160 5331635.2530 5299618.2700 5462022.8540 5502519.6330 5347138.9850 5037182.0240 5477794.1490 5618365.0710 9640.6771 15315.4748 29418.9784 19043.2781 36475.7844 47761244.5000 48593778.0100 Citraconic 113 2062.2017 9754.6859 2759.4771 2268.5132 1364.3109 2727.4089 2087.0197 1611.0183 2174.4945 1873.6879 2886.6604 751.2478 3920.1540 2342.1620 2637.5813 3557.0995 3679.1166 3017.4998 2713.0674 1140.3736 3647.8768 4507.8455 5083.4782 2121.4753 3596.9119 4219.4299 2184.7459 3960.1963 2008.8711 1474.0595 2460.9830 2202.4660 1630.0137 154087.4313 4227.4044 90280.7268 149829.8130 90481.1184 139511.9904 147701.7765 142933.0233 154058.0510 158915.3609 160009.7150 3159.7055 1782.8305 5826.7392 145079.6873 1610.3756 94313.8831 173705.2099 111451.0338 145817.6457 125302.9645 169032.1930 194415.2574 174058.7806 150705.9767 124789.1252 121650.0073 125190.8266 112567.9217 149350.2862 1444.3349 1372.9205 Citrulline 113 1324691.5640 681452.7805 176356.4464 544039.0827 557927.0340 470384.1511 363251.3488 449890.9476 87372.6708 419358.2833 241978.0341 460769.3262 583601.9763 424666.9842 249076.5938 416177.3427 564366.1972 914716.9521 482706.9254 519384.6729 621348.8061 830347.2965 978419.6530 693617.0410 477393.0784 400243.8938 482959.2618 559162.6219 325293.0265 582983.7611 372157.2796 22555.0719 120178.9038 176092.9684 720446.3271 252964.3828 706259.5125 789291.3127 760827.0585 735750.5902 755087.1307 725072.7139 714511.5753 863742.6477 837155.8315 18746.0851 111455.6510 206742.5332 758208.2602 207949.5858 735609.5474 805372.3764 741819.8620 757767.2026 782709.8391 698926.4894 912435.5347 840733.0277 851515.3189 877.8367 721.6849 844.7766 304.9354 943.6463 1046.6884 2457.8219 Citrulline 70 37201100.0100 19592405.0100 4911110.8790 14759816.4500 15263756.1200 12808888.7900 11112607.5800 12034091.3600 2515783.7450 11452082.6900 7645501.1210 13536488.1900 17010124.1300 12470541.9000 7386816.5780 11609828.2600 17323452.3400 23101766.3400 13496719.3600 15767833.7000 16956856.1100 22022315.6600 28198333.1100 21448907.4200 14725141.6400 12709701.3900 14799976.8800 16024875.6500 9334127.2060 16882434.8700 10820133.9500 556508.9152 3738597.0470 6102833.7380 19215524.7800 6341711.3970 19494305.3800 19751296.4000 20002242.7600 22189351.4500 18667852.8400 20442945.6900 21972092.0900 20233893.9000 20779246.9300 737569.2125 3332739.0570 6745987.5950 21412541.9100 5191046.5650 20893974.8200 21848073.9400 18210395.0800 22783336.4300 21241423.9400 23545198.6000 23302174.6100 23253833.6300 23382999.6700 8289.0032 11146.5762 14036.0711 6541.2768 20733.3392 44433.2947 69141.1202 Creatine 114 640713.8471 1044489.9780 1320027.9990 382050.0741 1155638.3220 1644246.6700 411513.8540 472745.9406 2201690.5650 1408850.7940 1922410.5450 399065.8213 329295.3748 684235.9082 600464.4169 536481.3908 486549.1036 603149.0963 1195490.7390 967539.7811 906169.6453 1803611.9420 969691.1268 895991.1619 545641.4523 705246.3545 891332.8557 2413789.7070 2823294.5950 2844527.2350 2704271.3620 26693.4460 165817.7508 283530.9183 737847.0358 251901.8214 699208.3292 694662.1600 617311.1413 675685.0715 659896.8151 685858.1279 723739.7171 708367.1498 693062.5279 30847.9983 155001.5415 243688.2514 623603.3337 213329.4181 600017.7586 603894.0614 643658.8190 604667.2032 637066.8934 649056.1824 620087.2042 623562.3483 659496.7771 Creatine 90 40486155.9600 60658937.2100 75878322.7600 23771976.8200 61671819.7500 84521018.9100 25508957.9100 30386687.0600 106505531.1000 72250702.9400 93813475.2600 24758844.1600 20239382.2600 38616196.8400 36207396.5900 31713377.2100 28581426.4300 35752426.1600 68005890.2600 54489370.2600 52785032.5300 89152872.1100 55051599.1200 51835377.0400 33229592.9600 41059501.5200 54373514.5200 113576861.5000 127053571.0000 122190937.1000 119223695.8000 2378050.1750 10279449.8800 16734810.3900 44638802.7800 16451921.2000 39899978.4500 39851069.1000 39037939.1200 39458483.6600 39490259.3600 38553751.6700 41970102.9300 40300265.3400 40695246.5900 2139959.7600 8966203.5820 16569329.8900 37648772.6700 14765689.3200 37244429.1300 36107602.1100 38615572.3600 36927812.6200 35522610.4000 38557340.5700 37141807.7900 37793278.4300 38953820.1000 1546.2674 3185.1019 3584.5812 11736.5931 4554.6344 2609.4277 4490.9547 Creatinine 86 11775.5751 14243.5164 11696.3444 10821.8051 12512.6178 5962.9168 7988.1994 3050.0169 9373.3734 8915.3862 5788.3726 9210.0071 7590.2110 7153.3532 5169.1022 4943.2953 7434.0829 2484.3936 5041.4926 6750.0364 3019.7918 3817.3467 8010.8218 10354.3497 6147.4425 5285.1560 5416.3551 17042.0145 3521.0438 4053.8557 13819.2505 5238.6609 5391.0023 7010.7289 5256.0323 3119.8857 11488.4862 5752.4537 1222.5500 4315.6272 6216.0738 11720.3872 6997.4801 3107.7532 3421.3737 4447.4779 3076.5879 16121.4994 4983.5489 7662.0142 4417.3948 5879.8092 14540.4745 11134.9919 3505.7454 17335.3085 5050.8406 5454.0054 1579.9998 6070.8291 5407.1162 5343.6377 11011.9036 8938.9361 20953.2431 33793.4837 Cyanocobalamin 147 1738.1809 1410.4309 1181.2024 2950.9586 879.9571 1450.1030 1484.1715 2813.1267 1695.5058 837.0972 739.1393 1157.5748 2632.0402 972.8231 1954.8287 1989.6808 1182.3931 1812.1243 1312.8839 1249.0031 2739.2685 1157.1672 3370.7059 1929.5302 1067.2842 2649.4598 1101.0166 1613.5122 1678.6977 1105.9490 675.5796 388.2221 383.6800 1511.5076 830.5582 2480.0837 1444.8466 1135.0207 2030.1312 1525.1800 1948.5230 2700.1907 1930.1197 2491.8673 123.2780 311.5138 857.2243 1037.9272 776.3733 1561.9191 1095.2480 1785.1348 1812.8471 1465.1393 1398.4201 1410.6223 1650.7886 1309.9048 192.1667 57.7250 57.4984 91.4569 58.9841 742536.5162 861662.2335 Cyanocobalamin 457 67.6829 75150.1408 98778.5135 Cysteine 76 14473.4974 13017.7423 10356.0029 16383.6380 21070.7413 8605.3134 10177.0774 5988.7735 9138.4663 12596.1530 4741.4149 12038.6192 27792.4848 38255.8411 32868.5024 24937.4669 21142.6309 42820.5953 27232.1145 21841.7441 26539.8354 31700.8141 33864.2896 35637.4696 20529.4675 20992.0986 19624.7841 24343.4145 8741.3296 25562.9665 9299.0336 1227.8799 3248.6044 6087.4174 16508.6273 7047.6010 15778.8279 14824.2036 16570.8790 14510.9258 15754.9390 15775.5590 16015.2136 17733.8652 15134.8423 1887.5426 2374.7226 5168.3917 16971.6184 4099.9653 15874.1079 16631.4523 11115.2205 14790.7317 10197.6142 14546.3807 13267.0803 12295.2788 14787.3469 1045.4933 1227.1835 1516.8363 1844.9819 678.0992 117971.9372 126569.7135 Cysteine PAR POS 84502.3350 89825.9609 242967.9164 395459.0496 289958.1090 594814.6052 278398.4115 166046.0520 425481.5018 290213.5554 281296.3280 450641.0554 216312.0733 132461.3628 116732.8717 349173.0366 240675.8765 218263.5967 865740.0783 144920.2173 253020.8665 269792.5021 390248.1472 147351.0983 259110.9263 91085.8863 184901.9969 591492.6699 322615.7770 289753.2461 131292.4418 132479.2551 145794.4432 165444.2765 252690.3420 92873.0931 248163.4305 79725.5429 126665.6134 228920.0126 96983.8814 144794.4946 86292.2849 158900.4845 89668.3976 132187.3647 235046.1114 158826.3059 156437.0048 75465.4229 198808.1538 148493.7001 90555.0459 244584.9674 54806.0255 207535.7248 95858.2275 433788.5606 704447.1824 26371.1682 764222.1706 615622.9586 Cytidine 112 1337092.4050 1467025.3280 6300634.7000 6027960.7730 5242441.6650 6008223.5540 2386901.8380 3159131.0020 6242336.7190 3883812.8450 3229075.9280 2770411.8220 3682292.5340 3425289.5590 3880371.8410 4301106.2380 3498681.1370 3447863.1440 2977548.7810 4089598.7760 3127870.5500 4899178.2820 3896928.3820 2918650.1740 2813218.0520 1959590.9270 2981710.3170 3621226.8810 3458752.8780 3708493.8110 3538928.1330 98550.3899 514360.3429 851996.6448 2426736.8220 914153.8945 2323980.7340 2535734.6050 2531110.8280 2624972.8940 2383265.8060 2797604.1120 2451166.0880 2292873.3090 2560118.8720 119182.1094 544512.2823 871916.5887 2622664.8520 984025.7574 2444127.2020 2350557.8270 2260706.1060 2533854.4530 2349983.1660 2509170.0330 2739359.3320 2452872.3370 2814222.9720 1627.5476 852.8732 1300.9022 1211.9518 1962.4444 423436.4709 Deoxycytidine 112 719819.0958 929630.1292 1155002.1220 1049298.0750 941025.9674 1109865.9090 1155903.7430 1198004.7510 2485915.2280 1107012.4500 803970.2367 1071019.7850 637351.0772 962734.2646 890151.9104 787245.6346 857855.6135 692154.3338 425458.1617 783683.3107 854113.7310 855601.1784 682100.8209 784591.7713 785404.2585 1181404.7840 962379.5774 644884.4342 603764.6417 648619.3693 635660.1334 26227.8092 118800.4325 204671.0473 619278.5268 192260.1528 570281.5577 615044.5644 565886.7676 601798.8972 638177.3865 597283.4404 644603.5889 612481.7815 635282.9679 23861.8376 100510.6661 220714.8345 604683.8297 186788.0649 628806.6657 600781.0752 661651.2063 625797.6833 649477.9778 564889.0801 588177.6893 606734.7274 609460.9527 6905.3165 6138.8857 4391.9632 8509.6845 2937.6398 1229.4406 3415.3466 Deoxyguanosine 152 3781.1131 2767.0734 840.4951 1165.7801 4611.4621 2806.3809 843.4992 1084.7258 39221.6332 1480.7085 1814.9480 898.1563 1719.3390 2244.3568 1858.0880 1296.0353 2690.1834 1317.3865 2572.6199 1292.5562 1904.5339 14816.4578 1177.9443 669.7566 1437.6485 1041.1705 870.0771 2597.2408 5686.4653 2296.5629 5720.0010 568.1063 2558.6868 1635.6418 687.6917 888.1118 1175.8260 1171.5447 610.4945 749.3088 1538.7908 2106.3767 4674.0155 2319.1013 5134.5658 704.6752 953.9212 651.2020 1421.4330 964.0317 1739.0164 1140.9236 2448.3077 1078.6593 1208.7655 3480.3701 7385.0910 2114.2928 6053.1104 1196.0942 731.1979 582.8818 1163.8044 829.3390 1178.5743 1571.8365 Diethylsuccinate 101 2722.6935 3515.9188 541.2990 1450.6045 1394.2553 1526.8275 1342.1370 757.1636 758.5449 1309.3493 1993.1765 1204.5543 1364.6483 1453.3051 1080.9251 1137.5552 2018.3914 1308.9714 1559.7182 361.6278 803.5265 1312.8759 1296.1403 1815.0971 936.3725 1623.9574 1314.5519 570.1889 638.1362 1132.7977 1302.5409 1587.0101 706.7537 2330.3542 3970.6215 2023.8650 3141.1612 2374.0345 1545.3700 953.0612 1972.7714 1323.7927 2675.0733 1733.9759 2710.5872 537.6999 848.1599 2011.8842 1347.4222 723.9342 2357.0980 1742.7633 2031.7753 1463.8714 1964.0950 1499.6346 634.7306 1489.6207 987.5927 1181.5263 1806.3842 2397.2847 3325.8192 2505.8256 2078.8640 3307.6384 Dimethylmalonate 101 1182.3671 1647.9146 364.7254 1518.8706 1198.7278 4538.1220 1374.0507 1725.9351 884.6027 1354.3358 929.0939 904.9520 3648.8478 1342.3498 1018.0560 2195.3293 1290.4039 2363.6260 684.0431 888.5902 651.3203 1289.7987 2009.4494 1055.8475 620.3554 698.7958 1201.2865 1225.8989 2033.0664 1741.6141 1372.5327 1640.5222 661.4405 1653.6921 657.7712 718.3421 1317.8349 687.3599 3747.4338 1008.5211 1000.7181 1802.0409 1507.3953 1727.7991 1389.0857 1657.6913 933.4782 625.8339 2366.7726 660.2951 593.7737 2552.1475 1813.4432 699.3773 293.4380 2053.5545 2257.2742 2546.5644 2348.0687 2255.4457 1342.9954 2666.6638 DMSO 64 414275014.0000 453253991.4000 338189921.8000 254989581.8000 231553834.1000 213642180.0000 251522604.1000 206109196.0000 197142294.1000 155060787.1000 171594596.3000 227932868.7000 140884555.7000 155908761.3000 140048337.0000 225338547.7000 164169688.9000 217658488.0000 196343809.1000 263128050.2000 248973137.3000 336552466.9000 334612880.9000 327595657.0000 356703563.1000 353935913.0000 378416427.2000 386809051.3000 306060057.8000 405223259.0000 325520034.0000 91081.9236 258169.3094 363864.3599 1821804.4320 124383951.8000 220871499.8000 335910071.1000 529044397.6000 709727219.3000 88856.6420 225992.7813 377912.1143 1880517.9650 4907348.7270 121574417.4000 217561647.2000 327816136.7000 495417539.3000 726696631.0000 6295.8684 38702.8983 42087.8140 Doxycycline 321 496.9881 500.5219 509.0893 1452.4905 1485.5845 505.6054 1009.3765 1011.8988 488.0803 970.9402 476.4346 502.7479 483.2939 Ethanolamine 29 37619.0360 26795.7850 43251.4133 39174.5003 47421.8017 35603.8697 24945.7902 27203.5799 36293.3108 31165.6145 24004.0808 23608.4243 16124.2362 16126.0506 16060.3644 19543.3049 14190.6251 13910.5552 21104.8988 18927.3066 17580.9237 24968.0302 17294.5938 15279.0483 12406.0152 15034.2469 14125.1666 21555.6602 21547.1036 21532.9088 19496.7886 326.9788 1842.4682 3545.2700 14129.6177 3965.2020 14945.3890 13352.8896 13091.1587 14924.7847 13548.3576 13693.4653 13606.6243 15134.9350 15665.6473 651.3483 1770.6439 3365.0758 14285.8266 2892.8882 12398.8437 11736.5904 12559.8237 12816.6976 12054.2201 13564.6544 12650.3716 12665.8304 13343.6691 299.6610 741.2526 912.3386 552.0608 1120.4693 779.8448 950.3250 Ethanolamine 44 930551.3168 734075.8105 1132131.4250 1021561.0240 1171619.4240 929246.7434 611510.8629 649862.6300 980853.0840 782586.1591 602330.4425 589059.1264 386538.8979 393915.1964 411744.4509 479731.5814 326981.8661 347107.8145 520898.3865 491327.5032 417739.9643 658020.4433 420318.3341 383145.3048 344226.6737 367163.6716 361245.1925 608618.6983 553187.6951 623620.9386 543259.3496 8792.2334 56826.0620 76103.9645 364139.8994 70270.7431 347604.1440 338378.9141 334995.3810 336278.0098 331767.8573 348138.9018 331105.0973 342583.4461 355705.7763 16982.6841 44606.6512 71103.2526 317828.5630 62649.3453 315545.6158 285472.7943 308264.2673 311814.6082 323008.9271 337173.6711 328100.6278 327480.9439 336970.2066 2610.0629 3598.8764 7891.5123 8361.7747 12131.0604 3854.0638 20252.9968 Fasnall 218 218654.4082 451829.2323 15374.8780 13043.5484 24042.1564 3073.8106 9712.4285 1508.3679 9313.3583 785.8904 1141.0433 828.0463 48497.2663 10756.1993 9199.4396 43549.4215 24222.8436 19661.2948 86587.8144 104195.1186 55821.5468 77911.4750 69836.7512 110704.8041 232466.4404 589828.7458 410097.4124 552167.4526 394152.0068 544593.4533 344472.0183 1876.9964 6815.0194 14719.1189 31312.6884 114175.1357 312469.9116 355807.2008 924504.5915 1423467.6970 3586743.8310 8781438.7980 19587325.2800 44734318.8300 102236328.1000 3040.5386 7165.1087 7868.4166 24908.7805 100282.2026 374206.0328 462592.6667 979994.7139 1814414.4410 3755761.4850 9488790.4880 18288712.2100 44200463.9200 93048089.2400 1221.9192 6379.9418 978.3951 432.2092 748.0547 401.3401 446.4388 Folic 295 1682.4286 1144.6247 582.4037 6791.6020 33812.8809 302.7994 102.4946 2454.5310 426.5995 4269.6991 68956.6836 3508.1611 351.3199 122.5936 1676.8245 31447.4412 3656.7384 3462.2834 1428.0258 609.5367 829.3441 2286.0779 630.4362 2280.1021 898.7756 311.6242 1040.1678 2068.3986 157.2215 907.9926 937.1129 1441.3930 155.1410 308.3762 170.8850 311.5517 177.5904 768.3759 157.0434 155.9889 791.5645 467.6339 155.4741 786.0306 301.3706 308.3404 154.0707 1388.7559 308.7504 334.2149 785.5720 1389.4647 495.8791 335.1281 617.2275 837.3862 624.6886 1319.0319 299.3188 294.7638 850.6359 615.1445 2584453.3140 3991097.9530 Formyl-CoA 428 104.0473 106.1663 197.2476 308.3360 336.9537 102.8500 388.9485 398.2848 652.3507 214.5234 385.1365 295.0882 108.2955 426.6067 208.1298 306.5885 107.4795 416.5854 874.9238 504.7459 390.1392 393.3424 214.3611 187.2229 422.3291 214.9785 108.9560 108.0645 289.3851 323.6536 291.9643 398.3994 1019.5337 424.9676 628.5880 401.8903 106.5295 390.6874 222.9833 109.4190 103.7669 214.1013 292.8532 702.5124 572.5423 488.7369 508.8517 587.2732 211.4773 106.4725 680.5471 641.4243 108.2913 499.3375 95.9733 206.3731 GABA 87 151925.4965 27932.0178 80550.6873 68338.8392 182413.8866 142610.2789 16351.3570 6313.1509 27639.7077 24885.7412 35909.0120 18754.6248 20483.8410 14153.0863 34420.4077 28369.1543 16485.8537 28543.4526 102759.3982 25532.2686 29784.2324 113854.5207 49446.7657 28726.4526 18730.9456 15036.1875 33427.7000 75402.5065 68909.0187 79671.3029 90453.2059 2183.1093 5609.4256 10983.8482 31637.7696 10864.1182 21356.5577 29831.9161 27103.9784 38708.2056 26843.1881 40673.0557 36463.2296 29512.9143 34495.3410 3185.8186 4318.6442 12931.2924 21714.8593 8834.3449 24524.5672 26386.1785 37242.3987 29844.8524 31600.6334 39299.2423 25918.1662 30728.2970 30573.0866 2820.1691 1852.9152 4783.7866 2858.9438 3413.5712 1811.3552 3677.7524 Glucosamine 84 693.9350 1745.1359 4745.2998 2844.0802 2890.5984 2236.6188 1741.1409 1252.3963 1941.4163 2111.9699 1521.8316 1718.6784 2643.6438 11101.2400 10500.1034 2881.2069 2681.0911 7714.6944 6565.0397 3429.6860 6688.1618 4398.7672 13161.7732 7901.0627 9128.8832 1884.6776 13114.1559 4259.1917 2938.3290 5408.5583 1787.0189 839.9775 1359.9549 1264.4381 2575.1438 1575.0021 3777.6652 2485.4141 5722.4529 3320.6395 4174.0037 2281.7887 3187.9462 4543.6819 3750.2287 2313.0365 1716.3355 2698.7502 1782.0680 3377.7470 3456.7063 2890.0879 1810.8590 5994.9693 3203.1221 5111.8170 4691.3026 3598.0214 2954.5008 1767.0247 1684.9440 2288.7474 811.4004 860.2420 24992.2456 33725.2429 Glutamine 101 6606289.6250 4709272.7230 6979198.9400 8699228.3900 10401544.5800 6098412.9520 4502317.9050 2003159.2950 4483252.0860 7688083.2090 3156964.8110 5175101.8510 6602640.5070 11120085.4900 10984452.3400 9069580.9810 11107583.8500 11613221.8100 7704211.3890 8245208.4970 8908191.3530 9451619.7690 10140699.1700 7842913.4140 6093894.6870 5107343.8110 6868679.4420 7225077.9070 2996998.5610 7598294.1190 2900151.4890 347287.6531 1711430.0700 2681841.5210 8937568.7840 3015326.0660 9167013.0530 9579816.6120 9642217.2950 9992897.5150 10383572.6800 9598853.0680 10756183.5800 10238546.0600 9349490.6620 431968.5123 2088539.0740 3103204.7260 8668463.7260 3302135.8040 10456230.8300 10136991.4400 11126211.2700 10227058.3100 10425055.7500 11006341.9200 10627566.3000 10417810.1400 10132150.0000 3263.2733 3723.1854 3610.9072 4804.7794 17291.0541 49043374.8500 53212542.4400 Glutamine 84 11728431.4600 8037928.1240 10615111.4700 15027291.9800 17575186.8700 10671789.9700 8263428.6280 3383058.1510 8250887.0960 13501024.2400 5458686.9170 9440828.7360 11724406.1300 19148600.3200 18039180.2500 15228514.2800 18490422.1800 21186850.7200 13673284.9200 14381126.8700 14431556.1400 15872090.5800 16580811.7000 13784788.6200 10748114.2900 8792203.4990 10920964.7100 11495400.9200 4845175.3520 13176071.5500 5252027.5660 586990.3688 3148068.8380 4671642.3130 15027408.4000 5607528.0210 15671465.0200 18408377.4100 18049208.1200 16610514.6800 17865328.0200 16927790.0900 19960966.5900 19473910.1400 15684751.1200 861924.1967 3767590.6920 6043129.3600 16396486.0800 6045736.8250 17126675.8200 18948882.6400 18440467.0400 19588444.7700 18036304.9800 17712916.9700 18341734.8400 18119940.2800 20243625.4400 8784.5555 12287.9775 18607.9556 3742.0322 24267.2036 79163734.8700 80784280.5900 Glycine 30 489615.7749 151690.2645 171890.0397 289266.6411 351886.8972 252102.2330 134074.4375 197391.3402 227352.2055 201275.6113 7355.5580 199231.2606 306045.0274 254155.3868 293526.7011 377218.2535 368003.6784 535120.5427 370710.5212 373757.9900 398405.8554 565891.1572 477421.6089 341022.4097 199294.1620 220289.9853 205441.9375 355322.0037 12754.7275 422180.7325 4671.0353 17802.6896 108511.6581 155231.0054 540273.9926 190245.7543 542699.3639 605261.5981 552072.3000 638741.6847 534302.7295 581408.9108 565083.4411 589529.5574 606239.3232 24662.1106 102989.7755 187955.5853 607277.6463 200044.3060 537342.0566 579139.9274 585625.3016 611308.2169 550936.6830 555021.8634 577628.4584 622832.1740 569157.4986 1886.1603 2371.6261 6121.4095 1911.6938 8223.9512 804566.7810 961599.0330 Glycine 48 73837.3335 23614.1002 35771.7992 55067.9070 70791.5701 58032.9987 36088.8401 40630.0649 48224.3406 53399.0267 1467.6335 34733.7666 65221.3642 61122.3604 66327.3728 98711.9828 75235.4541 113382.8327 87742.0782 76513.0630 96172.5793 127325.1598 116655.3742 82172.1614 49786.2366 49774.6306 48704.3639 90733.6235 2481.4021 90031.3402 1597.1095 7537.6798 27330.5582 41237.9697 129922.1232 47799.1189 140565.3122 148163.0704 141413.9702 135598.7548 147408.6790 131699.6419 123716.3138 145235.4405 130903.3857 8527.9881 27569.1600 56269.1801 122993.8867 52932.5551 137295.8674 143164.3948 138242.3245 150132.3367 146514.4655 107415.7891 101721.7707 107544.3138 158856.9641 207.2204 616.1278 629.8878 1777.1529 421.8729 193222.6196 205472.6928 GSH 290 1441.9151 20196.1844 46127.7681 4177.7357 3678.7552 39480.5465 15507.3828 2802.4030 738.3606 524435.1836 611245.6534 574634.6995 64775.9040 179802.2169 444093.7169 570698.4272 81476.3463 140167.3472 850851.9075 675274.7259 235294.3419 346406.4366 63934.5184 379220.5976 356513.3744 149092.0378 425439.9348 146248.0570 7297.4680 14863.7328 26191.5701 88853.7574 29835.7415 90885.9759 107944.3397 49079.4385 93424.8194 114607.3808 71843.5968 98858.8668 93526.2479 89028.7849 1021.1169 12104.7594 30421.6258 85377.9659 23516.3174 89924.3304 56471.4907 59981.4290 87172.8721 86407.7077 49480.2664 81025.4944 84038.6642 98626.9117 34815.2805 1024.2207 GSH 76 40841.5470 63849.7252 28432.4956 64783.3724 551313.8776 864690.6892 32055.4127 197838.7557 258459.0657 616746.6527 44447.0098 24759.2879 8174584.9980 8976442.8830 9327969.8570 940107.3469 3030122.4470 7594819.7170 12077993.0100 1281334.8020 2515950.8660 13930231.6200 11564128.9200 3475788.6120 6234217.6990 1072643.4280 6793880.5990 5644715.3030 2111657.6680 6385025.1490 2185972.0010 50265.8733 273933.2775 546817.2732 1796900.0250 517226.9253 1511674.2260 1320706.5490 1320763.1950 1410926.6550 1311956.5970 1392564.2020 1504801.4840 1272725.3820 1268778.8500 40471.2664 246345.4744 400615.5289 1064468.1430 512979.6509 1162695.7100 1256360.7680 1240806.4840 1121885.6270 1100453.9580 1224539.2140 1132543.7380 1139567.4990 1383916.1080 4428.1454 7297.0046 7251.8307 8947.7558 11505.5530 24044.6118 15097.5891 GSK2194069 344 605.1811 322.4596 618.5983 302.6282 304.6319 707.2053 292.7367 955.1730 689.8266 316.9981 342.3216 702.4065 311.1475 841.8839 319.4109 883.3109 669.4188 399.4344 587.2895 318.5504 311.8742 308.2881 435.0332 334.6956 325.9538 687.0498 593.4781 325.4275 295.2546 308.4155 404.1266 669.4609 634.4687 334.3583 Guanine 135 3649.6702 3904.3809 4935.0078 1493.0665 8740.5993 9127.5961 1746.8566 2023.9586 30071.0782 1741.2316 1866.5638 1194.6930 17156.5854 8714.1905 13079.4105 8593.4914 6553.2548 5367.9757 17205.6460 4477.4951 7117.8684 31184.3910 17435.5079 5484.6554 9498.8306 3412.7122 8170.0838 11636.8383 47314.0822 17382.6949 43652.2312 985.0873 1196.6095 2592.9509 2857.6915 1130.7181 3638.5434 3570.7241 3619.5216 2746.5608 4642.0793 3240.2527 5080.9593 4460.0823 6803.8146 1732.4464 538.2829 798.3300 3497.9614 1671.1194 3231.5553 3703.3836 5188.1393 2009.5450 3453.4910 3493.0790 4924.5633 4692.5243 4541.7302 3154.4972 2442.1977 860.9895 1673.6472 1412.5767 11101.2611 14422.8229 Guanosine 152 12740.4851 6908.9111 22551.2263 9369.0054 52723.3950 49350.9405 3032.5023 2400.3895 45506.6726 5890.4060 1865.3872 4374.0558 76861.4175 35189.1269 58982.9024 33062.9307 21921.0970 23226.7659 93021.8900 29335.9856 26549.9764 146139.9058 66026.1962 17673.0097 36673.6548 6527.8241 48269.0356 56302.5861 190282.8445 71342.6896 207203.0688 1878.4466 3804.7008 3362.7975 15731.0917 6230.5882 16648.2471 13047.5789 15008.7111 15512.9808 15107.1309 15605.1575 19612.6617 15293.7989 20672.0192 3155.0519 3502.2537 5817.8916 14874.1178 2792.1515 16136.5568 12131.0251 9625.0766 11914.7059 12512.6861 17211.4924 17821.7946 16202.7786 16382.9924 684.6224 819.0038 723.6553 1220.6259 459.0470 19224.8784 43155.8979 Histidine 110 POS 975916.4756 1749336.1030 3205565.9820 3457325.4010 2237019.3270 1811452.2590 605498.8029 1129144.6230 1691229.2980 1294909.0780 2093302.9700 2731345.5650 4036644.3680 3978497.2950 3672485.0930 4295784.7380 6504391.8400 3799487.6430 4204389.7050 3882448.8650 5043255.7370 5896710.9720 3979773.0740 3832565.6010 2541212.8030 4433542.0700 3848969.9710 1776553.7680 4382109.8650 1792165.6320 363022.3573 894730.5982 1489139.1810 2336861.7250 1169654.7780 2126051.5910 3004607.5830 2344147.5460 1946166.4930 3453315.4360 1909319.3780 2623877.3030 2593250.4490 2606197.0060 206252.8003 634850.0883 833149.1904 3588784.3570 982668.5810 2445001.4990 2829113.9810 3311484.2900 4142631.0520 3851494.4750 3901680.2110 3721503.0830 2897987.0600 2224537.0700 10890.1189 4997.4998 6369.4455 7552.4514 18138.4621 24989298.7000 58926987.1800 Histidine 83 59279.9531 98187.5354 85712.4699 193623.9942 123976.3987 95854.7215 35016.5938 61563.0178 108504.0545 36490.1638 109364.3007 157036.3080 216703.2265 218470.8346 203768.1468 269579.2616 348917.3745 203744.3589 214037.7142 196325.8580 259339.0205 316322.9797 222570.6625 206911.2305 166024.2235 244392.6858 227387.9888 91927.1590 247848.3904 101620.4291 21356.7954 46990.3255 81785.0478 182762.8926 54229.8921 107242.7391 185261.2231 97967.1999 136667.4712 109455.2599 164762.3736 203287.3647 219987.2295 128788.0611 16887.1154 40043.8270 65974.5536 123262.2606 55621.9560 210932.0700 80909.5975 158561.4303 217583.0540 139713.3721 220609.5280 189794.6092 115315.9431 229583.3404 1183.3512 752.8741 831.6035 430.6523 1705.1723 1551578.4640 3239337.6010 Hypoxanthine 110 6371096.1140 9170.9573 22146624.7600 19779350.7600 39747958.8300 31782260.1200 9584.8978 18322.3002 9855134.7120 41020.8306 184688.2010 22268.8767 32741818.8800 24455033.8400 35357972.7400 13819205.0500 13807641.5700 17709208.0400 33602532.8400 16789086.5800 12023670.2100 44543466.5900 27655217.2500 7210363.4190 26046673.4200 3158388.5460 21474628.8800 32232959.0600 38845061.9000 36473974.6600 39996655.0400 457765.9291 2483834.9170 3922169.2380 11599686.0700 3156902.9740 11729742.3800 12284492.2000 12444790.4100 12251328.9200 12274289.8900 13180003.3300 12493298.2500 12875711.3500 13661859.4200 642169.0403 2153065.9600 4168337.5280 11849515.6300 3726860.4640 12074856.0600 12203621.5800 13138036.6900 13180148.2400 13239846.0700 13152992.8900 13355082.5500 12695080.5800 13552341.9100 4967.7658 5020.8627 6376.1675 14219.0405 10501.2169 3190003.6830 3228218.1220 Hypoxanthine 67 1011463.6710 1948.9541 3626945.4660 3086629.8280 6096717.0040 4937187.9660 1211.4445 2935.2718 1450686.2820 8864.3419 41496.1995 4485.9952 5275552.7580 4063478.9880 5698470.0910 2278733.3520 2248816.4060 2639094.4290 5884844.0650 2695576.9200 1881048.3680 7339662.9610 4546800.5690 1190467.5320 4365619.7650 527231.4323 3101625.1690 5230314.1200 6353850.1900 5190935.8270 6109097.6990 82000.7015 381691.2367 631779.0892 1850901.0440 620088.6323 1927872.6990 1834778.1450 1821079.2650 1932908.3530 1844078.9300 1941555.1720 1927649.3020 1918525.2820 1984345.5010 77506.9083 381659.0095 662963.7638 1916142.8080 584234.9452 1869958.7740 1804113.6410 2200270.8890 2070517.4560 1903700.4430 1948202.6600 1878939.7610 2048788.5980 2115087.0420 5799.9887 887.6267 439491.5676 517001.5877 Imidazole 42 9239.7589 6204.0458 7389.2339 12702.5952 15111.6511 12073.6927 21636.0162 3713.9652 15099.1312 6538.5548 11872.0270 17051.8142 3316.3207 12480.5613 1584.1190 7224.7551 11141.2720 6814.2392 5787.7671 20366.1836 11704.4765 12051.3489 10087.3303 3593.6492 13676.3162 4171.0752 17276.8267 10630.4616 6917.4629 9792.0166 3257.8639 10397.2707 17379.3432 11078.9428 17574.3809 8761.9213 28536.2813 13747.2824 16797.3525 13679.1051 7195.8208 21010.3974 4981.3703 9444.7687 14777.2479 8736.9362 9525.4277 12091.6501 14653.4878 10202.6875 12891.5448 14536.1341 7696.0776 10811.9452 27267.7897 6292.6367 16502.0977 4567.7140 17840.3022 10973.0678 27095.9829 16958.3278 17239.6435 17619.8984 6443.2303 14448.7702 Inosine 137 5417443.2630 15484.3535 6455731.3530 5734154.3160 16139812.0400 11070579.5400 14247.7700 17414.4281 3655287.1870 65271.6299 94811.9413 43813.6525 19445072.3500 11947624.4700 20369364.8700 3157346.5540 2154803.1230 4475409.9780 19511784.7200 3025320.1630 2527153.7450 21563664.2700 10797393.5500 1417323.9840 10485307.0700 512396.9559 7427278.7410 14776754.2100 24202088.8600 15807219.2500 24379418.5000 74529.2545 421218.8260 673396.9053 1903269.8920 617042.5250 1835034.9080 1636274.1360 1802040.7840 1692557.1030 1847035.8160 1815756.5340 1722764.8360 1761959.0610 1836477.4930 85160.6564 379928.9798 720116.4411 1854231.9230 554482.9113 1726204.4140 1828705.1850 1891447.8020 1718207.2820 1717683.2550 1740885.3810 1697966.5930 1800332.7990 1817704.9210 1057.7280 1244.9909 742.9489 2175.6788 1220.7943 30777.4034 41550.2383 Isoleucine 58 656481.8760 599538.3045 322109.7169 444149.1475 400375.0218 340111.8474 224178.2444 287805.5253 355520.0182 500155.3959 298334.9400 439708.9569 300713.2268 364517.6338 281818.8536 255351.7597 266205.6939 324118.5354 198768.7491 247327.0554 245214.5897 373024.9717 447604.3088 323102.1420 383555.9822 250507.2646 308994.8674 270416.3696 149675.6521 282499.3689 147537.9331 12658.0485 28694.1452 54947.7808 189690.9148 57586.8072 189810.4409 177304.7254 190110.8777 198188.5594 195764.1603 196174.8841 194554.8296 217590.9205 213066.6534 8925.9967 32959.7439 51343.1505 192783.1334 47996.9727 183414.7864 201521.9604 208408.0164 208942.8960 198080.0746 216014.6423 191805.8064 188732.1568 232449.0280 293.0433 355.6337 259.5665 2465885.5760 2458451.2190 Isoleucine 69 14660400.6800 12349051.8300 7215432.7110 9323657.3970 9236890.4820 6726595.8550 5780644.6820 5775193.9470 7280853.7260 11209850.4800 7087243.2310 8921807.4110 6716128.1820 7727430.0510 7021970.1730 6346603.3370 6589373.0170 7677358.6420 4851533.1720 5609778.3510 6179166.8060 8089297.2080 10260612.4000 7631037.8550 8467554.8450 5402363.9980 7918118.0290 6058429.5830 3642903.5690 7016607.6820 3738364.8730 123840.5002 717714.4891 1128125.3580 4130046.7180 1221411.7320 4150145.5860 4666112.0760 4804484.9880 5090411.6440 4663768.9300 4910329.0720 5031624.6160 5087780.2960 5088608.2000 143115.2324 722926.2649 1392879.4610 4902750.2420 1210583.1580 4862007.4550 4797662.1070 4915142.2270 4980291.3850 5082721.8760 4915520.8600 5027634.7390 4583305.6540 5413126.8580 2886.6718 1176.1155 2728.5657 2019.7381 1333.2801 48717235.7300 47254706.2400 Kynurenic 144 POS 100392.7991 258299.7890 48096.1843 66268.4953 116825.4160 153684.4137 57136.4970 103942.0303 89066.3986 112413.7805 45420.5239 40577.1266 134624.0497 270561.4504 153134.3238 73165.5848 79034.0323 124034.9572 95885.4923 83372.4373 95224.7234 378092.8969 411706.8801 278857.9082 185485.3110 120416.5434 170143.8774 85519.8955 89649.3661 94144.2706 81020.1987 8056.9964 28048.6682 39118.1896 106994.0925 43470.1679 99618.5220 99806.2286 100255.2494 108568.7796 111888.4532 112368.8689 119651.6109 111938.4046 116885.8987 7647.2014 22453.0775 45420.0711 115546.1416 35387.3857 95721.2881 116562.8632 110147.1236 119001.8983 111132.6514 121653.9561 121626.8872 111907.7421 125621.4435 3881.8598 5403.6210 4050.9414 6946.4383 5396.0554 72910.6803 76294.1387 Kynurenic 162 15256.9919 18790.0255 4806.4171 5244.7916 8324.0810 12605.9806 6314.0655 9364.4316 9266.7255 12685.2571 4616.2125 6037.9063 11148.7147 14256.9866 14652.4155 6823.2528 7351.6202 13377.5313 8243.6181 8510.2390 14223.0878 29628.7909 27353.3825 21829.4348 15879.9362 13837.1077 16495.5925 7547.1990 10778.0196 13293.1542 12136.4073 2057.5846 2922.9433 2756.6243 7484.3401 5005.6664 7232.6182 9806.1597 6873.2082 10419.1866 11241.9419 11177.7378 11238.9395 12126.2698 11216.3465 1100.4482 3204.0169 5384.0995 7911.7207 6078.6060 9789.5838 8262.0459 5052.6263 8947.1459 10003.8265 12941.9565 11479.8064 11471.9447 11817.6077 713.0640 1494.6236 707.8045 1225.4315 1140.4644 6615.6873 6385.6183 Kynurenine 164 33347.0598 21574.9811 21888.1834 18042.2378 8046.7867 16520.1414 21165.0617 26233.3884 18694.1342 23402.6021 13178.8045 15555.6057 9162.0219 10810.2542 13307.0274 8509.9288 4526.7857 5833.2339 4507.9078 6115.9584 6292.2215 21446.9173 18271.9718 11454.7899 13113.9384 6557.4864 8302.3397 4799.1490 1927.8238 7708.7414 910.5944 1850.8359 2348.8525 11041.5187 333.8539 6103.7303 10248.8052 4974.3447 7214.9894 10183.3016 5562.3071 13811.5131 9537.6832 14965.9307 295.6412 1069.1301 8357.2640 10086.2194 10604.5737 6074.1824 8114.2295 7226.5895 11748.6336 10356.1284 10803.6518 11088.4889 30.6581 Kynurenine 94 342506.4514 350161.2834 158640.1771 179503.1234 172518.7243 126225.3076 192819.9915 246806.6175 129502.7135 357485.7446 150526.6016 183540.3807 80388.9201 133441.2449 107945.4718 76635.5242 98027.8803 97502.3030 80426.5118 88422.7278 113316.9561 175725.9491 171957.6033 188794.7393 90996.5437 101844.1083 154290.3747 88321.3396 47661.9820 88258.2876 46512.3092 1525.2904 8245.1034 17810.0628 53381.6959 17121.8768 59439.8380 52582.1374 56400.6518 57358.0253 56515.4550 55430.4910 61542.1416 60269.9405 61426.9867 2039.2411 9234.8133 20225.0623 57800.8691 16757.0215 58721.5756 53155.1856 61180.3954 58937.7959 59361.8141 63162.4772 58817.8524 61720.8902 65694.6242 497.9812 1622.1314 1286.3169 625.7261 904.9930 2102.2671 2247.2718 Leucine 27 876345.1773 837846.2699 418312.3753 534299.8862 510275.8788 445589.0447 277823.1043 330696.4994 401644.3135 699226.2057 418868.0873 551743.8310 418497.1519 486034.8229 451689.5968 411405.5685 449601.6725 491626.1081 305507.3581 358804.0622 376714.3222 502539.5191 632700.4665 505587.6441 482300.1404 306662.0005 428126.7324 394660.7390 234179.6889 439219.9337 236088.9568 12368.7019 61520.4781 136619.6217 467546.4342 97650.8093 452086.5685 438488.7726 449350.1591 335962.0036 471081.6216 463853.1536 439658.3593 354762.6477 483255.2931 15532.2774 86674.8156 108832.3059 453611.2436 134037.5695 445690.9812 342735.7100 496453.5706 450306.1764 489097.0887 478244.7175 455915.4287 362497.6896 519820.7872 1205.3947 58.3314 64.6248 451.8593 264.6808 2058891.1770 1864119.0110 Leucine 43 7869701.7790 7054095.6380 3523716.8660 4768923.7840 4359735.8890 3698184.5790 2646759.7250 2921708.3480 3516215.0420 5997827.0050 3762644.9510 4728625.3470 3416130.4460 4144878.0230 3866304.6420 3717551.5580 3749594.5950 4065733.7080 2591743.2140 3205819.6920 3299634.4220 4442883.7920 5328646.1750 4027570.5370 4535165.8280 2686969.0130 3516735.9090 3070748.6540 1875733.8240 3659724.5420 2214163.6240 106443.3132 508118.3185 769292.2024 2855509.5800 796213.1822 2682703.1660 2738036.6850 2795718.9060 2861723.8930 3031130.7590 2876378.8520 2799890.6110 3074039.2530 3031754.4570 140833.3059 454724.8362 848466.8026 2845315.5320 809096.3367 2617819.9680 2881031.2960 3023741.2350 3080993.6300 2892625.2020 2971654.8730 2843407.4530 2597770.1210 3186728.3440 5260.0668 3152.9117 5295.3905 10647.1724 15979.5522 17547618.6100 17529965.3300 LW6 135 2160.9649 7231.2407 1753.1955 700.7989 497.7455 5140.6545 949.7698 15481.7412 3611.5613 6726.0318 3561.9736 11075.9453 5832.2423 2378.6650 2697.9382 2070.7459 4055.5151 2809.2255 10940.8728 2409.6890 2209.7242 668.4895 2395.2171 2178.4367 3987.2513 2028.7990 5974.2839 1939.6560 2879.4371 4321.5518 2382.5688 3908.2947 5640.5746 10923.1890 5254.9754 10891.7189 2223.7618 1523.7981 3455.5847 1876.2270 7340.7697 9449.1489 1167.9981 13047.5439 1457.8317 3102.3053 4867.0624 7977.9337 2229.1829 3000.1454 3431.6346 5298.9450 1317.0716 676.1379 382.4150 1816.4663 9485.2735 7442.7248 3590.5868 3916.1897 2207.0276 3416.2737 2061.5650 1837.7128 2897.0846 LW6 180 1347.9466 Lysine 84 37266186.4100 24267737.0100 13645561.5800 13106823.9100 29067392.1200 25576554.6600 21257520.6800 12167207.5900 12785216.9500 15444597.6800 4234854.0110 25326115.7700 35391768.3900 52209286.3600 41534611.6800 38925538.5400 36303332.1300 43289274.3900 23996128.4700 35050427.9300 40624512.9000 48009606.7800 48937386.1500 42458149.4800 26972187.8300 31105758.2300 35883418.1300 36421682.8700 13833031.5800 38697912.6600 13388074.1000 1044417.0130 3679184.6440 7372598.5410 27664746.4200 7012304.8280 26349486.6400 28121861.6700 26907278.5000 29847363.8600 27820315.0500 27200993.5400 27562298.4000 26920738.2800 30292787.3400 953023.3722 3509336.3440 6392255.7570 26592863.5700 6741594.7570 25980782.0900 26096522.1800 27188646.8100 26863739.6800 28287911.6000 27651526.6800 27557086.7600 27811705.9300 29773820.9000 103363.2178 606965.5100 583135.0057 389095.9148 959951.3403 58433150.0200 87063037.7200 Malonyl-CoA 303 63.4244 60.1842 195.0514 193.4056 67.7456 97.6534 66.6429 132.1964 62.4232 61.8735 128.6138 61.1014 122.9721 122.1640 193.3711 65.3283 58.6751 65.9370 65.6364 156.4741 69.1699 215.6355 68.1496 128.7341 222.1922 168.7143 226.6385 132.5464 65.2506 65.8841 61.3665 67.3435 67.7232 67.9153 205.1485 127.8536 73.3947 67.2674 182.3126 Malonyl-CoA 428 151.5130 Methionine 104 15154749.7200 9137044.4290 5378339.1310 6526038.8590 6539921.7730 5882580.7680 3604784.6150 4166262.9980 4524176.3520 6492224.9050 3401471.4320 3125446.3390 13332407.3300 20779517.2700 16054262.6200 14182662.9300 19762027.3500 19040924.1600 11282576.8200 14257245.8500 15175723.8700 15812920.2000 15793165.4600 16277474.9300 9177640.2510 11228165.1300 14278928.3800 11943301.1100 7689155.4040 14152409.0200 8498053.6670 408303.0136 2082440.2410 3868498.9560 12833945.9300 3163318.3960 11914969.5000 12303115.6700 12287581.6000 14582769.9200 13579691.9500 12056696.5100 12593664.7300 12881994.1900 14286219.9000 448020.2042 2011557.4280 3922051.2210 12241672.4300 3884391.0790 12807842.3700 13053765.8200 12975582.0800 13722265.8600 12949783.0400 12585454.2400 12430343.2900 12119782.1100 14278856.4600 4397.9588 5356.9302 3244.9014 8333.5949 8307.2342 41986475.9900 47222284.4800 Methionine 61 6569133.9980 3928589.5980 2551418.6920 2662390.3960 2731175.8150 2519481.4720 1481018.5650 1635302.6100 2052449.9880 2916745.6310 1482692.9930 1504956.2050 5384934.2030 8704879.2960 7122313.1640 6669828.8920 8187670.2120 8731378.2120 4666158.7590 6015103.3930 6677069.5990 6821916.7070 6762272.2670 7504117.4130 3832148.6980 4589672.9940 5759969.6240 4819873.7150 3559503.2550 5834424.0240 3752021.1670 150765.2400 886326.0958 1436626.6190 5117860.4810 1440981.5590 4887016.5510 5304378.3120 5457600.1510 5705844.1680 5613910.5120 5598981.3430 5707426.7720 5794490.5200 5900763.5720 184984.8016 900596.8703 1506945.8620 5572351.4160 1609795.8990 5375079.5510 5422928.6400 5500549.8850 5878609.8850 5661244.2180 5789010.0010 5385784.1620 5444750.4920 6104228.1790 236.2090 68.7374 218.2100 857.5712 20748874.8700 22473413.0800 Methotrexate 134 Methotrexate 308 670.5815 220.1802 438.9271 924.0415 236.3130 88.9479 443.0551 238.3520 234.0642 229.8182 231.7260 445.3921 445.9594 443.9255 465.4839 699.8194 685.2063 227.3318 441.2009 208.9271 653.9455 655.9547 226.2825 454.8451 400.4150 449.9311 477.5820 220.8819 224.8989 955.4607 192.6117 196.9945 900.8957 426.3191 Methylcobalamin 147 564.8731 1108.2958 939.8554 1070.0112 938.5030 701.2258 652.7010 1126.8344 645.1917 542.9370 346.4473 1185.2815 507.7371 350.7761 372.0471 914.2443 363.7931 1290.8061 320.2986 911.6663 576.3640 285.6495 401.2207 786.0213 446.5951 668.4644 620.2006 327.4277 148.3596 253.0238 542.9144 306.0614 155.5577 391.9593 630.7734 190.9851 761.4839 769.0155 858.3542 750.8565 800.2079 310.4388 655.7697 462.1292 519.4663 136.0097 103.2530 220.2802 1028.8225 256.6883 691.6124 641.0555 273.1922 698.3117 664.4511 504.6881 321.7590 583.3014 1155.1601 43.4347 173.1164 92.5412 140.9005 217.3595 731.2815 346.5294 Methylcobalamin 636 Myristoyl-CoA 428 97.6392 324.0375 103.3052 107.0602 199.8753 89.9082 423.5257 203.6442 440.3111 308.8176 215.7620 665.3453 194.6235 95.9016 97.8857 316.0264 396.3063 103.4538 201.5296 212.7671 99.0736 94.3885 107.1242 425.5106 101.8890 100.0663 105.3524 393.1925 187.1127 190.6793 93.2734 206.6167 280.7636 97.2304 183.2088 404.1048 109.6507 394.0564 306.0471 94.5952 104.2712 284.9011 99.5871 217.6128 186.6733 96.4740 N-Acetyl-L-methionine 133 20947.3395 17201.4297 18373.1085 1528.6548 2787.0997 13298.7782 19694.0798 18317.5884 11052.7223 5481.2143 1848.9903 4421.2996 16774.6901 1772.1987 14863.5815 10725.5110 13246.5625 2938.4480 21420.3119 12770.3674 26491.0540 2271.1029 15060.8539 2797.9839 7647.3154 3090.5046 2132.0214 4165.7794 14557.4186 2009.1039 11165.5047 1577.7191 1626.4004 2420.6387 3265.0278 1878.8772 7540.1830 17320.5383 1293.1199 17749.1528 2818.0344 3892.0773 9497.7546 498.5830 940.2683 14761.6462 16800.9892 8199.0321 2335.4607 11176.8194 2537.5191 2860.7974 10816.9827 19427.6185 1718.6055 2506.6325 15397.6143 7065.0621 10465.0167 12524.2631 2587.8731 8628.4353 5073.0614 6412.2802 N-Acetyl-L-methionine 144 47305.1553 29647.1409 26091.8950 23156.6921 57117.0200 27849.4461 28318.8865 40894.0136 46508.9770 63107.4096 33226.0155 18802.1828 43090.5556 54587.2965 62984.4884 48074.4308 57347.8094 62208.4290 35366.0106 61476.0724 55476.7369 71043.4313 73579.8835 99311.4408 85952.1288 52333.3689 75193.0242 80721.4457 56147.8455 91394.9465 59802.9263 2963.0871 10343.1588 19964.9198 47502.2034 19297.6567 60878.3951 50834.8417 57981.9336 57297.2217 53374.2427 57551.2950 59152.8288 64596.1681 58796.3301 2962.2864 13931.6680 20469.8158 50515.9605 24099.5653 56369.8401 46173.8378 59104.1409 50454.5222 59806.2615 59422.9335 59741.7772 55142.7509 60581.7418 2279.3465 2493.3107 3035.6825 2687.1764 1736.8540 2817.2209 3793.5465 NAD+ 428 108854.4832 43172.3149 40777.2805 10421.1205 31592.2279 76072.3740 26553.7317 30194.8738 135617.0319 50153.8479 121707.2497 20793.8877 35190.7374 2799.1451 11711.8129 21677.4003 16390.7037 810.8568 255037.3916 68134.4305 52603.5912 104287.9803 22587.3975 7026.6835 2671.5868 19542.3587 1936.1615 174613.7196 262582.7229 205284.0864 242523.6364 831.4029 1011.4462 4733.2827 1507.3292 2243.6449 2594.4755 771.3595 4863.7153 6419.9113 5292.5938 2363.1326 4834.4404 1123.2289 2092.3640 2101.2612 642.2604 2135.7474 4731.7944 3728.6511 1438.2726 1265.2673 3390.3185 2011.4027 4814.2708 NAD+ 524 76653.4422 35778.6013 31076.5486 9478.8206 25391.1549 56340.1484 20209.1753 21252.3608 108515.5010 46514.3193 102550.1961 15259.0045 26005.8129 3624.2076 14674.3604 14983.5630 13503.1815 3548.8167 168060.9945 49254.5277 37193.3471 61254.9828 25145.6421 6128.4240 5763.4158 15211.9991 6188.6211 145356.6180 162547.3622 141246.3946 200100.5266 299.3273 2652.4195 3132.7532 4564.6292 3324.2498 3521.0524 5013.1473 5155.7827 3775.4237 5272.1991 2793.5074 6207.8998 2974.6133 5854.3014 414.5190 1922.4819 3383.1356 3246.1639 1500.6881 3087.7762 4199.6371 3600.1054 3485.6300 4732.7283 4279.6542 3474.3850 3246.9265 4348.1380 99.2356 291.8159 294.6564 875.5317 293.0630 403.9291 920.0574 NADH 348 216.1521 390.1392 882.7876 2655.4227 19.3987 710.4329 98.0641 195.2483 2260.5648 4101.4431 1162.9703 4660.8243 NADH 649 2300.1559 1702.5908 2511.2421 614.0982 941.5127 2348.2428 790.3546 939.7018 2195.9246 291.2836 1233.2554 767.2714 319.3741 419.1496 636.0016 679.6722 697.9374 1228.9443 5435.8984 778.8932 491.7766 1902.2344 537.6070 575.1643 627.4488 1236.3215 487.3749 5960.3273 6799.9036 4662.6950 8579.0005 278.4993 497.8488 297.3232 404.5990 419.6645 935.6040 523.8864 313.7797 732.5293 200.2284 833.6898 207.0994 519.9252 316.5902 198.3526 97.5322 296.8336 418.3815 405.3273 191.1129 416.3828 209.1452 384.4739 836.6293 309.2379 209.1199 411.6400 212.2241 285.2913 753.5891 251.4353 583.9045 271.4179 418.3654 N-alpha-Acetyllysine 84 129683.5794 638738.4684 125579.3720 117587.1980 201044.5574 162665.5608 112903.5125 90918.7567 156429.0707 130192.4698 62938.4467 79521.6200 199867.6419 314278.6247 314565.4245 159129.7513 173082.0824 258919.7324 168015.1100 149663.6474 171990.3092 366232.2787 401077.3280 188271.2660 255090.3670 158321.2300 254956.7237 232312.0934 157907.7554 253067.9288 164152.1749 14404.6872 42083.8186 67128.3940 210952.5534 80130.5151 209619.4552 239693.5612 219593.3922 208118.1614 214259.7396 233675.9363 240325.4382 218170.3044 233071.4375 11677.7056 43012.6106 71219.0374 203915.1923 54989.2603 216856.8484 220416.2626 268581.8966 226193.7718 234728.5532 244960.1686 239950.8299 222809.3769 248313.9556 2665.9047 3567.6920 4878.0576 1910.4673 3474.1799 67616.2294 96688.1737 Ne_Ne-Dimethyllysine 84 34353.7542 52069.5481 23575.6539 20869.4583 42333.3514 22980.0071 32404.4834 29554.7670 31009.2258 24604.7365 14408.6152 39247.8453 27730.0885 46273.2205 45638.2918 29106.8206 37602.8936 38970.2791 21101.0063 38034.6679 29376.6811 43872.2853 48424.5771 42736.6499 29141.2096 31404.8952 40882.6614 32260.2877 23478.3956 41260.1940 22031.2887 1114.1565 3650.4023 6756.4455 29317.2213 6321.8827 28472.7104 32272.9991 22446.9379 26424.1899 24217.8069 25592.8969 28549.4131 27812.1509 29674.5116 973.4843 4351.0383 6966.4135 26758.7539 4802.7161 31229.4767 26897.9609 25260.0184 25697.3024 28347.4715 25816.9483 27451.9575 28174.6637 28073.9112 768.1204 1245.5458 1225.0565 587.9470 307.6791 218.4916 1559.2973 N-epsilon-Acetyllysine 126 984994.9580 1228421.2770 482919.5349 423565.6355 506129.1903 428692.2810 472436.9971 448154.3845 436500.3025 551141.0234 361095.2023 421447.8316 729529.9096 930447.4522 885605.8870 679531.6860 680728.0418 758809.8872 548194.2482 704421.3584 617118.8081 958882.5068 1077351.8050 905317.3790 743143.5192 733162.1840 874160.0856 793219.9437 540562.3753 864238.8565 582649.4586 23765.4362 111356.1759 197523.6531 775450.2475 199473.6454 740871.9332 791481.9530 746964.3196 739772.9846 735871.6729 743032.1379 740997.8780 716618.5553 826867.5181 21628.6996 98111.3802 190934.3613 727463.9316 200066.3069 702917.0600 752633.6005 791675.3452 743676.4239 749404.7946 765582.6444 757782.8343 756642.0060 841295.9460 1043.3128 1799.9802 2616.2913 745.4143 1315.7652 8815.8689 20202.9024 N-epsilon-Methyllysine 144 42666.7634 109051.6368 34386.1426 18630.8147 65791.8004 58077.8472 46185.6673 24806.5704 36215.6802 23831.8744 10975.7455 57606.3162 54418.1866 63363.8393 64950.7558 53241.1720 57182.3598 65966.0360 47523.9743 47593.1585 61017.1472 84530.5633 88071.2447 50008.9095 44179.6914 42699.0168 62814.7029 53576.3518 32732.6632 58064.0343 29947.5140 2056.3158 6568.4055 9212.6234 29666.7278 9115.0487 30418.9401 33128.1870 26687.2717 29831.2365 28767.6648 28152.1896 31439.6237 31617.8159 31788.0793 2266.5777 4399.5201 8338.7191 30229.9202 7859.4452 32637.1797 29070.2152 29593.6491 33201.6866 25239.1027 29585.1075 24958.5129 27581.8796 30433.3861 932.5582 735.8500 748.3076 2271.0026 840.9251 533.3611 852.1381 Niaciamide 106 100758.9877 157745.3945 77115.3770 64823.4019 96855.6774 91725.4368 40153.9920 33953.8908 140565.8727 33347.0425 78601.0907 37405.4710 46161.2279 28873.0509 47098.4242 23911.6221 25713.6812 55166.5279 92666.8981 51948.6800 74541.0170 72544.7810 33967.4602 36231.2914 43781.0538 32267.0799 49398.6257 109651.6506 111186.5569 143700.0411 87028.4135 8252.2995 27379.3632 11864.3531 27782.4507 21909.8470 25176.1063 33686.0587 53086.2042 24246.4415 28708.3195 35486.1478 38017.1168 22310.0958 20450.0394 5008.2443 11974.2043 16464.6790 21541.2074 19899.5460 38133.1055 25553.8972 15509.2213 35232.0406 27284.3808 18335.9766 29544.1003 25339.9716 17100.8056 22369.2998 13678.9105 9147.2049 16033.3169 26388.3811 286444.8282 351275.2231 Niaciamide 80 3637616.7190 6068474.7540 3143876.1810 2497599.1140 3547027.8390 3976960.7940 1292955.8250 1596443.3170 5330796.0100 1777596.3930 2500793.6930 1399534.6620 1668599.5290 1418551.4290 1825526.9100 1301477.1450 976785.0042 1933674.4840 3734393.8280 1393688.6870 2348497.7790 2617064.0310 1406744.2790 1020550.2890 1183891.6560 1286558.9680 1388941.6410 3932429.1700 4158350.1810 3868897.9920 4034675.1970 93640.2256 330807.0877 466072.9598 1847070.9680 639170.0202 1416963.7600 1730947.3600 1655675.2960 1514042.9760 1640052.4840 1423657.4120 1302415.6630 1243818.5770 1118730.1570 99402.2190 533468.6992 402136.3825 1362572.0530 443350.9375 1519202.4020 1711652.9080 1282006.0030 1543701.7190 1289055.4950 1549549.5720 1366216.2550 1156821.6640 1137518.0090 82058.5955 121426.4802 73428.4545 89609.0087 105101.8120 6060720.2570 12043181.8000 N_N-Dimethylglycine 58 5690985.1810 9578860.7650 7278374.2860 9163199.8320 8353140.5690 6464454.2100 6600899.2810 9387908.4140 5688039.8870 7054173.1100 15288494.0200 22593280.8100 8910508.8030 12769804.1300 11613696.8100 5426883.6790 5929772.9630 9299677.5400 6099680.2690 6542822.3540 6777677.8900 11336113.8800 10696047.0800 6617310.7510 7570547.3400 4560086.6410 9212340.6800 6532262.4460 3393748.5640 6501095.9090 3463532.9370 140284.1281 707399.8081 1305245.1030 4463100.1620 1225218.2130 4347033.7630 4120739.1580 4907714.6820 4708299.1930 4807618.6470 4622893.8110 4861188.5230 5001507.4820 4911049.0470 162607.0915 705292.7986 1286410.5900 4435245.6680 1316465.3440 4501766.2930 4421380.8170 4786494.8700 4353738.8500 4780703.5220 4646763.5140 4477589.4200 4396435.9660 5065087.8950 12688.4436 10186.0709 14293.2778 13958.6632 6643.2101 5303.5503 7097.7070 N_N_N-Trimethyllysine 84 2107664.8680 3117891.6870 2374351.4510 1238823.6830 2320336.2240 2278980.4050 1656316.8900 1902579.8970 7023079.0900 2171235.2500 2487362.2140 1598484.2510 1353231.6810 1501812.6900 1879670.6050 1450093.1920 1446580.4800 1638905.2310 3607787.7030 2202677.6880 2070064.4900 3171053.9520 2204050.5140 1533544.0690 1343947.7610 1277408.2120 1425278.1840 2868507.8350 2752936.3380 3257451.7610 3017139.2700 32610.2886 123111.3423 223446.8039 1056155.8740 232876.8226 1133756.7530 1098663.0520 1014873.3360 1162350.5640 1157559.4230 1174029.8030 1184106.8650 1126443.2180 1203397.6950 32327.9193 128961.8137 238449.8353 1064360.2690 210731.0943 1102471.5460 1034441.5700 1090161.6510 1135320.2100 1190516.2420 1107848.3420 1133115.8730 1128491.9370 1235968.5300 969.0738 4128.5764 3643.7557 3973.4641 2847.5930 777.1089 1897.2202 O-Acetylcarnitine 145 3284297.4660 2654819.5620 3444497.1100 5253829.8220 4589113.3270 3195414.1030 3040067.1150 4991001.6740 5891176.9540 5314144.4620 3831219.1470 4535445.2250 5449194.4160 6008347.7500 6036687.4360 3751301.1630 4062212.2500 6196058.0370 5016993.3270 4044537.2110 4787818.7040 6775161.7240 6459125.2690 3942490.4050 5272968.3410 2107284.6660 4142126.0710 3053201.6200 2215640.6480 3200918.4600 2360328.3630 89781.8589 532609.3025 1000505.5000 2992950.2400 918225.9446 3162878.0520 3054977.3840 3080766.4700 3153976.2380 2996289.7720 3361267.3370 3422244.9420 3307817.0370 3615373.7340 106753.5359 515289.4474 958040.0192 2888022.2920 955730.4715 3061138.3880 3347244.0150 3249889.8320 3041982.2720 3441665.3260 3121738.0060 3248966.1300 3380712.0090 3029360.8310 O-Acetylcarnitine 85 126993087.1000 103200921.0000 133377548.8000 159019456.8000 155911643.3000 120813612.9000 100148355.1000 157880332.5000 190313724.9000 172739827.4000 131547161.2000 155135532.0000 168897754.5000 174328224.6000 181964948.7000 125520907.2000 137997466.5000 181074495.4000 164262286.8000 136448159.1000 154623362.1000 187333276.0000 187143003.4000 132571740.6000 164305914.5000 89443687.0800 146424139.1000 115378657.4000 90087607.4600 123271657.6000 98937843.1500 5093451.7250 24839009.1800 44622670.6800 134003225.9000 47440764.4800 128506981.2000 115520666.7000 119027752.4000 130071498.4000 130739680.9000 117047859.8000 112756210.3000 142663906.8000 121939579.7000 5553263.6070 25098998.4800 45709862.5300 113067219.6000 40429448.6100 119877981.7000 133092108.3000 132669997.1000 117133940.4000 121554806.5000 110583534.1000 126713820.7000 135406782.8000 117088625.4000 1177.5917 2821.8697 1595.2789 1127.8793 2925.6884 1373.5037 2883.1626 O-Acyl(17:1)carnitine 85 174368.7149 82350.5491 71233.5884 76390.1356 65678.4318 36078.9545 37536.5594 48761.2811 63315.0175 37883.6685 26694.8361 33507.4458 22011.0091 20329.6659 18046.9506 22034.2628 6843.8169 14398.3600 20007.5402 25744.2933 18496.4629 30440.6619 23499.4367 26410.5716 22607.0617 23181.5978 27920.7718 21998.9656 18780.2658 25484.4110 21582.1946 606.2563 5924.7176 6408.4433 15515.0812 7037.8222 17503.8615 14179.4244 15391.6237 24061.3633 18731.7237 17074.8706 21320.2332 17180.6855 17912.9355 376.2821 2093.3588 4478.6269 19065.7847 3695.4030 15029.8840 17135.9358 18615.9211 21361.7849 13294.7082 16676.1369 16160.2101 15217.0309 16767.7304 1279.7276 498.5296 750.4753 683.1577 1222.5431 388.7023 511.3823 O-Butyrylcarnitine 85 5311185.0600 2968889.4670 8632927.2210 9702099.0640 19490349.9500 9165449.0700 4890399.6120 17108005.1800 13020980.0200 13511163.8600 7123577.7990 7685945.1150 35726310.9800 36830016.2200 49541198.4000 13266413.0000 25553070.2500 39130479.4900 33133441.2100 11900173.4600 15661797.3300 38108964.1000 48011482.4100 21678670.7900 42196029.4900 5718471.9680 31534167.8700 6642735.2180 5895100.5080 7810553.2080 5947857.3380 337660.5737 1706374.4900 3265511.5370 2726446.2850 32547.0519 38650.2066 41879.4538 367249.0060 1503264.4130 3070180.4310 2961016.2390 7206213.1730 6683341.5920 46046.7869 37187.5635 45538.3367 42210.0482 41302.0318 1302.1390 1474.6795 O-Caproylcarnitine 85 194554.4334 111733.1206 404384.9275 526451.6307 656250.2208 384775.3156 215563.1514 590534.6276 684386.8855 452544.8971 305424.1928 265154.2551 1605176.2640 1038125.5290 1871478.2420 545416.5464 955466.9079 1238877.2580 1135003.8470 437292.2942 471751.0502 1416818.8310 1595871.4960 587408.0555 1085782.0370 158837.4294 921411.4982 225272.8294 219267.7113 231881.1326 204727.7584 27712.0870 98777.3316 124760.6748 403550.4909 135361.4558 393790.5021 391859.1789 417648.2213 419417.2999 410168.5601 460550.6023 391868.1096 454746.4204 446454.1210 22207.3200 117105.0817 130750.1921 389183.6189 119074.8970 394746.2551 381370.2674 409993.6622 418697.9950 434916.4250 442411.4771 404296.1038 415162.6148 431396.9495 60354.4042 52897.9490 53035.9299 70131.1681 66564.7287 24176.3580 25515.5322 O-Caprylcarnitine 85 126887.9321 82389.2535 288560.5420 286851.5037 267068.4915 172844.0095 93237.8361 206165.3061 276869.2787 179009.8888 134519.1139 122769.1302 103199.5267 88436.2506 108717.5429 111167.0911 79516.0239 83031.8891 99455.7227 120518.2480 106641.0224 127033.6675 144435.4780 113508.1203 117499.5571 74974.1623 90113.8879 71231.2035 74621.8199 90230.7228 82774.5319 4611.1488 24047.5305 35140.2772 75286.4030 30132.8587 80374.9253 85557.2413 79544.7420 84850.5216 75949.0535 81619.7258 82546.8279 82256.1771 83627.9286 4399.1936 20658.5852 32554.3523 78812.5884 28516.6220 73862.9463 78044.9413 76538.0567 75440.1780 83645.5259 78612.3117 88254.5875 76195.1707 84971.4114 5574.5927 427.3625 827.7416 8517.1338 751.4409 268.7407 1413.6148 O-Caprylylcarnitine 85 74666.0421 50112.8495 194113.4014 214248.5996 224231.8698 178614.7002 78489.9688 199390.2553 305465.4930 143128.6918 108604.7447 102346.4388 180445.1560 138565.4614 211567.7420 126496.4341 138097.8617 144720.9453 174050.6657 127232.8655 119324.2827 214479.1586 233215.1791 104324.4230 126756.9858 60354.5458 108217.9444 83700.5718 88939.9431 99903.8035 84980.6582 7127.5506 24307.7625 38699.5858 160972.4586 35235.6133 155803.0051 166207.6663 163542.7308 160973.6933 150829.7203 164461.5941 163887.9944 162146.4723 175379.6294 15622.7818 28709.2955 35150.3599 162870.2799 34793.6567 161444.4499 155510.7989 151846.2602 168031.5711 168984.1094 169677.5410 183142.8723 162828.6142 182931.1619 67721.4345 70726.3271 66214.7137 78513.1807 3934.6861 20573.6471 22010.2962 Octanoyl-CoA 428 155.3441 88.4887 90.9691 146.2736 72.3551 157.9508 442.1973 147.3275 207.5539 67.1722 70.4243 223.4855 159.0336 139.2135 67.6677 72.9944 211.8369 78.9230 155.7664 558.1002 67.3365 75.4883 378.5823 376.1778 282.4121 79.9236 284.4412 67.5091 76.9108 67.5253 136.7593 451.9282 229.0471 161.9557 101.0521 159.3346 138.6299 413.7546 136.7584 134.7005 71.2699 216.2999 201.7431 378.3056 76.4090 296.2150 218.9504 303.9858 319.1994 134.4479 155.0527 74.5928 296.4452 O-Enanthylcarnitine 85 165041.3482 220131.1822 106949.6489 75685.3221 198079.9449 91903.5912 132578.9072 132057.9427 289905.6613 295693.5250 179585.5476 277894.3789 147860.9416 215151.9640 280500.0894 135216.0442 62043.6887 211939.0957 171289.5755 38743.2583 115133.9940 324968.4788 221184.6327 60150.5985 99122.9290 163165.6912 183256.7338 96602.2400 323679.7597 78893.5923 367786.7495 41605.2530 218486.0533 342376.4391 536733.3782 190345.3762 343153.9810 408023.4901 258916.8374 403623.3357 363559.6397 420528.6413 263473.0832 338233.2536 247522.8599 53454.6633 205600.1756 183232.4961 612034.2199 243648.3355 340259.5688 338053.2990 315208.8759 521567.1585 328091.9906 428729.0023 266215.7059 346282.4617 356753.1886 53342.4294 50651.8433 55295.9670 35233.1318 3649.8294 2597.8884 O-Erucioyl-L-carnitine 85 54976.3699 5200.3077 48466.1339 55594.1651 7441.6381 33286.6516 47529.8570 59132.0728 3246.2302 59122.7829 39064.7146 45334.9032 18713.6316 94312.4476 85996.4856 71414.6384 66236.3903 73774.2142 49977.7809 67575.3067 70347.8041 138033.4668 72166.0892 61370.2642 53612.3744 80334.1485 53086.8017 54694.6709 53281.8177 61763.4754 3826.8844 18311.8036 24908.0353 337.3216 30901.2352 58895.8072 63912.9627 729.7048 1316.3274 65583.3963 902.6054 66713.2768 90.8381 69721.9169 4116.6622 17081.8841 30421.8841 3151.3954 29175.2251 59806.5776 186.7907 1179.9241 72.4044 62777.4253 1164.4115 1036.0775 281.4212 690.4152 1541.5746 1150.0323 2462.5759 1346.6620 825.4570 2015.5747 482.1224 O-Formyl-L-carnitine 145 22590.2183 16935.3247 25242.1669 30618.1080 32748.0948 20337.3770 32224.3228 31878.4051 19305.3133 34781.0651 19029.7872 29250.6354 20472.6791 35756.5183 27363.5593 25586.5618 25411.2311 32414.8477 15627.8101 22333.7203 27847.9288 27067.8755 35137.8730 39194.6726 34938.4542 27233.9094 43254.3537 22878.9760 15060.4043 25850.9288 17723.0646 1548.2469 3421.4903 5785.5605 15546.3971 4113.1230 14864.9599 13994.3993 12693.9901 13385.7817 14157.5072 12748.0696 18116.0595 16324.0442 14649.8226 1049.9930 2833.8171 3656.9489 13102.3289 3899.5249 14869.1988 15550.0260 15353.0340 14302.3437 12321.3985 15033.6023 12939.2681 14156.0138 17232.5302 2175.8164 1272.6807 922.6154 1792.4839 977.2431 28186.5794 31601.3688 O-Lauroleoylcarnitine 85 124448.0486 88238.1482 211397.7130 198644.9618 319354.1065 110345.4067 152963.0740 208085.2844 236599.6279 192682.4373 116460.1517 121032.8738 171442.1887 111195.2148 119103.6042 112507.7076 81525.4971 81998.9699 64279.4294 112767.9477 100489.2695 146668.2221 153986.3119 128645.5820 105211.5260 115915.0606 123422.8584 61395.9285 51381.4191 74114.5322 48001.0371 4147.8570 9996.2379 21628.2675 36532.9502 17552.4641 42612.5263 36917.1419 40986.9837 39283.8958 38991.4466 41394.2926 40730.3662 46569.9825 45621.6830 2162.9123 9426.0501 17077.6041 43435.7965 15302.8883 41334.7412 45721.9422 36023.6494 38490.4601 42461.3434 40228.2396 46122.1065 41792.5686 49001.3869 746.4271 2045.0030 1437.7692 1039.5408 2111.5313 2725.8874 1021.7376 O-Lauroylcarnitine 85 294577.6688 148091.9714 374652.4521 431913.8830 365556.2927 197000.3054 159815.5606 270496.6518 389169.0285 250012.4461 176742.9886 166895.8497 141763.1237 105007.4573 126567.9898 144303.5145 95189.2239 94148.7387 90108.7762 158438.0838 146202.1935 150284.6461 144054.0919 127153.8609 139190.9617 118111.3654 106590.2527 100348.4420 92015.9288 118341.0726 108067.2241 5383.5114 20617.3988 41804.8545 86147.8048 36977.3487 86022.0962 95402.6617 89868.1002 96474.7970 86550.0140 93477.9027 87542.4816 92227.3193 92496.1954 5094.6911 26774.1216 41117.1838 86189.1196 40231.1408 92215.8262 97470.6462 88701.7470 94986.1354 82881.3358 92936.7954 87110.8561 90220.7506 92545.2787 1078.4291 516.4023 578.4330 634.3255 2342.2921 1097.2884 739.5571 O-Malonylcarnitine 85 410850.3904 606432.5872 369773.0603 91185.5444 252147.9192 305879.3860 111627.3594 207936.1763 662294.7445 180450.9320 273935.3796 76002.9212 83581.7153 93894.2045 56177.1374 69757.5276 55519.9576 69082.2923 297844.0813 155903.6573 148700.0914 316999.8435 151538.2095 96730.8325 105394.7133 96000.6405 106524.5912 364493.5429 544602.9617 445135.0649 544726.4446 4593.2536 20536.9685 28522.3554 75701.7758 31555.8644 64065.8666 64226.0257 82681.0705 67309.9678 60220.7565 68742.7000 75905.1454 78330.6427 87271.6347 5021.7271 18348.7744 31650.7537 56022.7307 32836.2135 69873.1441 73744.6375 87912.4277 80122.7917 62479.3313 83418.7582 39912.7292 90752.4395 89143.9342 929.3465 961.4235 911.0275 756.1379 1306.0285 2260.3538 2451.2234 O-Margaroylcarnitine 85 423566.5686 240586.3658 136879.3716 129263.1330 103967.5025 65253.6360 82197.2497 87586.6760 118268.3170 77672.3813 55581.4005 75245.5279 36579.8466 38650.9335 33603.1024 41142.9711 26405.4690 23481.8981 37035.0963 45185.0011 46173.9500 59496.8962 50025.4879 56389.7337 43256.5566 52803.8851 65383.7562 59861.1086 42800.2180 67851.6686 44178.7793 2480.5782 463.6548 11660.8996 29983.1189 12480.0513 25025.7303 28305.4224 29067.3503 29369.4963 30711.5351 31732.7242 29475.1242 30421.0693 30172.0160 2297.0978 8365.0473 12367.9209 28860.7581 11880.0430 25346.9503 26553.2768 27900.4460 36128.9457 30652.1031 31108.5507 30211.5792 27589.0077 31039.4372 326.7569 1066.0717 933.8972 702.1562 1980.6207 433.9219 2668.9332 O-Myristoleoylcarnitine 85 923085.4264 518984.9363 971953.6147 1193574.4300 938392.1402 504551.9495 523298.8383 842682.8709 862366.3717 753106.6811 471978.5049 530949.8661 272223.9503 247277.4449 263650.9413 339178.4175 180522.2759 186979.0916 175858.6950 312762.1582 333963.8970 277226.0980 309355.9541 353545.5503 338519.2404 351008.3839 287656.1500 193821.3797 175322.0057 218555.9332 169001.9799 14838.9772 56836.5755 97666.9416 196590.8262 80760.1144 207326.7074 201585.0277 210746.8561 212093.9636 205867.7819 218205.4934 201696.8006 214394.8930 215088.4345 17549.3137 54579.4870 87138.0308 212624.2802 97258.8988 201751.1775 208916.9024 200845.0141 207823.4315 204253.0945 231421.1920 203942.1035 209373.5771 224629.7908 1657.7216 2540.8465 1182.6618 1718.4587 1992.6157 2414.5594 O-Myristoylcarnitine 85 1107559.4740 433244.5393 667910.2980 913936.0966 537674.1287 325993.8281 418009.6218 496372.6775 559540.7565 426239.3396 272269.9873 335558.0411 195438.1137 180684.1584 198092.8781 240925.5790 140693.6475 129237.4934 155372.8701 264645.4632 253426.1826 224271.6377 246564.7194 229353.5810 216205.7941 206419.5510 236387.4035 184265.3038 189918.0270 220974.6852 190429.7066 7815.7525 38187.1785 70651.2788 143847.2419 57667.0929 143557.1671 131034.0546 145908.1861 134767.6714 135454.2382 145293.9681 144275.3308 156104.8235 141817.5822 4464.7671 36414.4892 57826.8192 144663.1507 53198.9180 138295.0312 142137.7604 141760.2723 139607.2184 144600.2532 147613.6239 142436.4117 142325.6718 156427.2086 63.2645 1318.1363 757.7011 2567.7666 3086.5031 3149.6772 2005.2909 O-Oleoylcarnitine 85 3912900.4300 2078229.9140 1624198.6170 2137933.0190 1506404.9280 875158.6515 1024171.7980 1349532.2210 1668910.4810 1219683.4830 809208.6466 1160229.0540 467417.0377 588433.6777 459810.1493 552841.5292 299916.5978 342846.3880 417261.7603 527128.0853 550424.8443 671913.4983 566590.2587 705964.3401 521158.9161 561995.5524 653817.1634 435397.8313 402643.2579 437929.6935 409934.3618 133.9905 67376.8532 121901.3733 306229.6693 116946.6513 320695.9676 296253.1170 317091.8980 319077.4260 320465.3659 352530.2133 316542.5266 320301.6365 327915.2281 17676.6806 65279.4108 120350.3126 324339.9121 108332.0564 308935.3997 310030.5438 301235.6608 316381.1962 316160.6266 348921.8501 324450.0700 314134.9972 318041.9332 497.9480 2401.5900 2006.7013 563.7933 573.7235 661.0022 481.1451 O-Palmitoleoylcarnitine 85 1025453.9240 623330.1639 546877.7035 617171.7166 463562.9705 271481.8126 268031.1600 390195.3700 522187.1705 370099.2135 261380.0982 310237.2727 139582.9880 147081.0080 122389.3305 217713.5074 88983.0358 101406.7855 137708.2169 193260.7149 190508.6793 193422.6755 198676.7459 197806.6555 194513.9494 181869.1387 193040.8033 150322.4148 157890.9363 166942.1874 158057.0728 5110.8967 23376.1750 47772.0349 101108.9740 35582.6476 99059.8712 91018.0281 101914.7916 96758.1219 102936.5944 100158.4460 96751.7036 102785.6450 102551.9991 3600.3300 24069.5842 40079.7836 99345.3321 38495.4388 95752.7141 98286.4952 93656.2065 107429.6133 101796.3180 101563.4575 103932.2737 104290.3137 103495.9457 710.7721 751.8716 1584.2147 741.7304 329.4824 246.5359 1193.5879 O-Palmitoylcarnitine 85 3502750.7330 1832088.9900 1954753.9990 1722693.1280 1384413.1540 906769.8091 1314211.2790 1327157.7670 1650474.7330 1225303.2550 862348.9306 1172584.2330 525082.5363 649994.4973 607071.4718 621280.1646 447880.2772 424567.3186 577241.9919 682458.0157 673355.2748 774153.4595 621396.8252 749135.4315 549815.5922 552682.0088 729996.5489 570239.8453 625598.3143 610379.4273 603364.8804 19733.5241 90336.9666 158352.2434 357503.1671 144965.5133 373212.7889 359570.4715 350647.4605 366174.7006 384408.4751 396392.6870 362549.9913 372915.3719 386840.3420 21973.0491 81792.7189 153597.1903 364328.3907 146689.4216 361977.1398 375427.0902 363768.5295 370428.3773 376062.3740 395139.6406 365498.9655 360936.1627 387559.6351 871.5716 817.5731 1068.9903 689.4826 650.5792 4165.7134 761.5657 O-Paullinoyl-L-carnitine 85 133484.0292 98164.0395 116188.9067 142498.0164 139106.4798 86033.3464 86350.6699 113761.5676 104281.2922 119636.7700 71504.8701 85202.9549 97974.4475 113898.7342 110901.6726 92245.0324 85683.3989 102844.1590 71739.3251 84778.7143 90173.2290 93947.9969 97837.7135 85998.0639 75244.4378 78027.4654 103550.9430 64454.6724 75133.6096 77940.1391 75919.3291 6859.2000 16499.0941 32452.8455 64845.9884 27258.4467 68349.9820 69260.7158 73997.8123 70148.4726 67805.3510 69652.8259 72058.5445 68225.8832 79624.1894 5478.3640 17994.8147 30113.9811 67918.5691 30317.4180 75426.2956 69048.6541 64594.3493 82141.7603 71423.2068 70831.8850 75645.4827 72835.1162 72811.0778 1254.7405 3024.3471 1773.2657 1871.3142 934.4000 1283.7594 1356.2535 O-Pelargonylcarnitine 85 23819.3971 10195.5139 21197.5363 16640.6859 21381.0564 12017.4885 9687.8930 15308.1115 22099.6244 12384.5806 14135.9166 14360.2356 14453.6197 17531.1096 25256.1215 10471.1644 8423.6154 14530.2892 25980.5268 12090.9088 10351.5427 29232.0888 25723.5317 15285.4779 11161.3610 8543.6246 21455.5834 7011.1410 8125.7160 10973.5061 9379.8795 2478.4435 9919.2284 7958.2994 11397.6833 5898.5123 11615.2929 11746.0548 13947.7278 13240.1551 12900.2122 9617.0096 11928.3930 14712.2565 18988.0410 1010.2711 5876.8821 7041.2090 16142.9648 7912.3708 10675.1241 13430.5107 18836.1599 18439.0603 12042.2351 14535.3041 14698.8452 15521.6110 21111.0748 2191.0001 3673.8511 2070.3739 4641.2052 2725.5458 7801.4488 1497.6757 O-Pentadecyloylcarnitine 85 341360.7248 174592.4273 158798.4250 189282.4605 151051.4844 87542.5785 96353.9255 106925.3894 142368.7503 87844.8196 57841.8144 75368.3462 46263.5603 32163.0239 37202.9458 47860.2358 29193.4781 26413.3234 32069.2044 48366.2852 52253.9167 61435.4945 48637.8100 47515.2684 49482.1958 55499.9990 51314.8263 52586.3702 34220.8310 51440.6430 37535.2910 1950.9705 8078.3287 12092.7264 32350.1032 14559.0579 25979.4866 35559.4491 33888.9950 33530.7807 30992.2071 30586.6136 33414.5756 33685.9992 38122.7769 2666.4272 8422.4992 12812.6787 34036.8756 12691.7507 28893.8874 32913.8068 27840.0257 33091.8912 28099.4426 32540.7366 31686.0602 31810.5614 31789.3069 2646.9531 3189.8560 226.9567 2816.8312 2142.7618 2289.8999 1785.6209 O-Propionylcarnitine 85 30322.7563 31318.7077 23014.0158 34277.2501 25768.6204 37660.2798 33889.7685 34882.5465 21190.9815 26645.7195 47867.3892 30401.4806 12212.4659 13772.4499 20592.8105 35147.9532 49673.0187 42236.8651 38182.5444 24265.0001 23916.5479 29477.1833 24559.1268 30365.2096 30814.6426 24327.7726 25253.4971 25523.1883 62730.3139 31327.6419 75761.2872 2396.4734 15695.4470 28225.8631 56081.9254 475972.9546 530363.7770 4075.3705 19304.5103 32124.7575 48793.5061 596749.3195 458063.5317 91051.1176 97522.6270 89929.7817 100945.9288 88981.6246 1546.2147 1806.9573 Ornithine 70 15272919.6400 14948742.4200 4427042.6920 5453310.9150 15568585.1500 9831355.1890 11704149.7100 8327233.8540 12714058.7800 6305677.2890 641978.6415 11759491.4900 16015272.7700 19912561.3000 17238894.3400 18126072.1400 18644976.6900 23255926.2200 26348691.6800 15803266.8200 19036986.1100 26168773.6900 24065529.2000 19609277.2600 9409087.2950 12662370.3000 13924897.7000 22000198.0900 3556469.5250 26472760.6200 3034852.6300 831408.6734 2030698.9480 3994355.6610 14557524.6400 3808292.9740 14589355.8900 15530647.0400 14992175.9900 14705223.5100 14345909.3700 14823600.4900 14714272.5400 14730833.7800 15705866.1300 653194.9705 1706087.9970 3552190.4870 13839044.7700 3584183.1490 14116766.7100 14097915.7300 13679374.3400 14071283.2200 14343772.2800 14536220.6300 14349449.9300 14575932.8400 15196209.5600 79302.3586 624954.3090 575528.1159 357014.8370 135755.9808 55195.3056 215046.1611 O-Stearoylcarnitine 85 525201.9032 338288.4619 461092.0701 428049.6768 415971.5095 238202.7413 310381.5946 324454.3203 423111.0335 336151.6427 267315.4585 268604.3947 171664.9676 219099.3549 188686.8493 168438.3445 141715.1597 150853.9062 166139.7088 188219.0481 215042.2208 254224.9677 190973.1965 212523.5203 132587.9900 147797.4811 217505.3591 149764.6277 181756.9414 177916.9677 181124.8295 3748.8137 24556.3405 53955.5967 118658.0201 47512.0007 123585.5815 121077.6386 129256.5037 137759.8364 128444.8542 134666.2001 122720.0807 122064.8442 131828.4992 4265.7590 30087.5920 50263.4316 124025.4391 44683.0605 116961.6678 125464.9961 127816.0633 130347.7287 123069.1278 127984.4396 119966.0708 128943.9445 133076.9285 2482.8411 1786.0046 1376.7478 1164.1977 1953.6966 1256.2327 2189.4202 O-Tridecyloylcarnitine 85 97672.0737 53918.0462 76629.6562 97725.0308 117454.5267 53904.5229 56975.6303 72810.6722 102717.9213 54651.3716 38872.5661 44646.8401 37043.8293 25279.6017 24407.2723 29392.0236 20412.0494 20247.7681 25060.5545 34525.9047 33712.5063 45872.2315 39142.1375 33152.7715 30719.8805 33705.0675 37559.5403 28978.5032 24379.5091 36195.9005 25197.7414 972.5862 5847.5061 10268.4378 22365.4125 8878.0202 15671.3658 24347.5275 24974.5021 21279.2880 19830.6755 22184.1798 19930.5594 23109.6619 25855.1979 1988.6176 6040.4612 11366.8524 22539.7928 10146.5726 24623.3971 20048.5905 20078.0093 21814.8974 22647.2377 22839.7436 21790.9816 22989.9137 22296.8639 4835.9296 184.5199 664.1474 343.0905 1841.5390 3815.0734 3490.7116 O-Undecyloylcarnitine 85 17253.8556 10514.7283 13713.9793 17363.6262 25035.4248 13192.9179 10876.5222 15067.4414 15356.5460 8912.1954 9428.3593 8349.0424 13677.5296 7534.2520 10199.9031 6186.2462 8351.7781 7838.5012 8309.3987 9264.5904 8185.1566 20423.8541 11716.2150 6497.7021 11070.0449 7288.9516 12044.3768 9013.4506 10675.4853 11073.7877 6246.2186 634.2618 1834.2327 2538.4965 8161.1459 2184.1599 9438.3327 11894.8878 10438.4141 7030.3018 13234.3987 9607.8084 8828.4131 11999.9087 9450.7716 607.1549 1305.2438 3369.1754 6780.5556 1393.7102 10121.1694 11690.4634 7347.0101 9831.4972 11350.3841 10387.3610 5655.3026 7331.9842 7437.8042 3556.2561 1134.0751 447.0118 2037.7524 895.2022 3125.8285 2677.9960 O-Valerylcarnitine 85 853549.5052 468404.1012 585310.2372 601520.9196 1291341.1930 734174.9412 359496.9093 585160.5429 903742.9224 894706.2053 644750.3247 391772.0780 1155544.9500 1448980.3920 1420434.8170 514090.4205 961573.7855 968967.5106 1206127.6170 489011.7841 655947.6900 2141461.9880 1536015.5740 990589.4686 1041403.8040 349162.6439 1311571.8380 447774.2034 333487.0152 344056.9895 95973.0405 823585.2437 508.5284 862427.0391 192704.0093 806086.5334 563944.7105 556150.4812 983437.6245 570103.6908 555540.6427 551469.2054 569287.2441 672950.8596 163650.5125 814750.1573 386.8555 864531.8192 948.0887 524456.5344 865715.8612 578792.6237 796723.6843 797203.9060 647587.4711 602267.5441 706693.5006 587460.8026 4198.9672 4692.5599 4990.7562 4380.6788 152577.4795 2091.5436 7673.9448 pABA 120 151433.3339 3113.7228 652545.9014 470839.9429 1086315.3030 709239.4609 4998.1162 8394.2740 237025.3421 2882.6575 11113.8031 1271.9299 872832.0494 685778.0498 848232.7517 321333.9173 398866.3296 419583.9972 989686.5026 432654.1586 296456.9389 1239089.8210 695210.7602 152718.4380 610498.7526 88779.2042 592006.2320 871364.2057 1050245.4780 941341.4707 989957.4555 11184.7075 56883.6735 92954.8177 279879.2148 99314.7611 280184.9279 332567.6886 275256.3397 293673.5949 300067.9577 377954.9085 336075.5641 339327.4378 325972.6752 15569.6221 68042.5289 93924.2555 342924.0044 102512.2570 305496.5564 309555.2998 322504.6960 341333.1518 326064.0848 304453.6387 306472.7177 327222.7286 341648.0822 3665.4072 4905.5571 5343.6404 4696.1270 4425.0054 89357.0620 89528.6828 Pantothenic 202 1291115.8470 1504881.7150 1789734.2040 1134763.7490 1953089.1730 1442835.3010 954448.3068 1198861.5520 1694255.4470 1390800.9660 1182837.5520 720243.0901 1063252.6140 1092119.6570 1304523.8340 916156.7430 918878.1879 1421885.9110 1167994.6290 945182.9389 1183826.4230 1500862.8030 1309685.2500 1223802.0290 1220328.7050 919002.5116 1265154.7290 1387447.3630 1395505.2840 1372039.9670 1534714.3140 15657.0604 82462.7385 158716.1219 527768.8775 219635.7155 839386.9030 650141.4977 608173.5557 543018.6669 712085.4453 577900.3777 527239.1907 513577.3004 538445.0471 16845.2512 98209.7982 156404.5220 539545.3529 198210.2656 838824.9788 682847.4080 715902.1112 665344.8985 672181.4488 619618.7808 591395.3725 536731.1356 549206.7517 284766.5892 301864.0864 261272.5478 284195.5502 281358.8951 6670721.3700 6002645.1840 Penicillin G 289 POS 1531.2514 2502.0906 1486.1402 1995.1987 506.7370 2130.1082 2536.9419 1498.7430 2372.8383 997.5329 1547.6726 1484.8251 1021.7925 1509.2457 4069.2935 945.0206 510.2987 1014.5676 3541.3688 497.8628 497.4636 2023.1024 499.1711 496.1332 508.2724 1009.0657 2444.7814 1441.1747 1982.1630 978.6507 1437.6001 478.3491 491.7991 2473.8835 3572.2225 2415.5965 1504.4163 2007.0200 2064.4204 1006.7610 3068.4190 3031.1652 1466.4103 504.8853 1464.7996 1488.9791 1462.4735 3428.4884 2466.7294 5430.9834 1982.6572 1520.5288 2538.6122 Picolinic 96 111850.1370 218203.1291 126530.1326 28766.6647 145074.7943 162811.8023 6376.1280 42232.0200 186484.5997 61686.0656 97775.1480 68455.8743 43841.8270 66760.8684 94299.9272 49706.4453 98999.1690 69488.5037 65640.5437 99761.7905 90891.8687 108115.2787 80611.0621 107991.6279 160747.9069 102860.0340 46567.4837 78505.9840 181525.6616 187553.2020 188740.5397 3326.1189 34597.2207 29218.2519 64131.2335 23355.5704 19488.1441 51410.6164 11850.0047 90875.5591 68180.3019 11038.8982 46662.0397 17823.6802 6171.9438 7066.5885 13802.0258 252324.1815 110996.7133 23797.0616 7613.3681 46192.3793 33965.7561 134643.2682 69258.9365 34179.9369 216375.6021 409904.5093 48703.1934 191164.9279 297929.7317 573784.8380 829773.2435 Picolinic/Nicotinic 78 POS 311150.5237 285291.1178 73280.1185 70479.8078 121033.7402 111402.5573 99211.9765 61449.5794 121385.6875 120027.4774 54036.4071 78802.1903 96251.7729 133694.6759 106885.8179 75198.2944 81352.4329 106641.0839 123099.5172 66778.2603 109649.1154 144991.1192 143512.3404 129119.0643 95228.8276 89057.3899 106519.1524 124453.8533 118777.8378 122505.1679 130052.6855 2445.2038 8437.0548 25874.3797 37868.4030 11967.5434 24710.8941 39775.4269 23301.8103 33172.0605 45034.6346 35988.2160 32565.5753 30402.3980 28925.4824 4943.1877 12390.6935 19523.8232 43321.7276 17055.8745 47120.2957 38712.9314 27815.2396 32706.6068 26630.6446 46851.6087 26316.7396 32557.4686 22669.3467 24023.0051 33952.8553 25679.7117 26985.0020 34943.0482 250237.1162 289904.5846 Pipecolinic 84 1271668.2050 2410426.2890 1027988.3580 908519.5097 1404052.9160 1150846.0780 788192.4119 825009.5906 756349.8927 990068.3096 540093.6970 660434.0545 1520421.6490 1937581.1550 1647654.7860 1091709.5960 1114983.9550 1392438.1990 655930.7711 1260377.9040 1234218.8650 1878330.5830 2004841.6100 1712121.0430 1430574.9540 1325876.6270 1532033.7080 1350007.5500 690653.2241 1381658.8730 714392.8168 28698.1479 161880.5230 263872.2777 1000223.2520 253791.6410 995518.4363 1049252.9860 937251.7267 1033985.7910 931474.7244 1019803.3040 990983.4098 1025631.6740 969444.1452 33698.6965 136191.9640 275354.5275 884173.5696 259480.6826 989189.7753 963452.4628 994881.8400 974692.1814 1001473.1180 1071018.9060 893083.5664 954644.6374 936453.6393 1751.8964 4846.3754 5296.3949 7314.3491 5037.7709 172375.7376 167757.9327 Proline 70 3039855.3560 1409502.3630 1158679.5750 966069.3172 1191403.3400 1483503.1260 609335.4664 718451.3017 3120164.6060 964037.7011 773588.4201 653741.4684 1690282.7690 2548821.7830 2369565.9970 1786433.4650 2263323.5020 2402956.0680 1982165.7430 1789058.1710 1995779.7650 2958364.5520 2616362.2940 2590864.5540 1180342.1490 1288428.7240 1600560.7550 1883902.6480 1238980.7040 2137226.7610 1218332.3260 50720.2020 274197.9998 526140.5352 1869431.9470 526893.5287 1847009.5900 1855283.3690 1861808.0300 2058029.6760 2049415.3510 1905074.8790 1839412.2390 1954274.8840 2170760.9060 60143.4302 332246.7405 522296.5563 1891522.4310 523118.1780 1860981.5640 1903713.3070 1954134.2560 1858788.7350 1745753.6730 1967881.6050 2000459.0610 1850886.8520 2102674.8800 930.7622 1373.0015 1308.1061 1028.2904 1266.4104 6910306.5170 6677001.1460 Puro Heavy 121 5576.9660 924.7484 945.8238 1609.4170 1763.8401 1102.8615 1866.9991 950.2619 2024.7318 932.6533 336.8143 2120.1926 2209.2959 970.4119 1027.4149 375.2988 963.9011 1566.9211 1089.6079 3555.1487 368.1078 719.3538 1665.6072 2383.2855 1623.2966 375.0115 1326.4537 660.9194 1094.9323 634.3247 356.6134 1097.0117 698.8200 313.2651 622.0563 1545.0913 725.7724 349.3825 1635.1792 670.5654 350.4780 1081.5788 1013.3762 1548.4189 369.9222 1413.5028 1028.9494 698.7892 973.8221 700.5924 1360.1557 325.9693 1714.9729 1378.7926 732.5548 309.7526 335.2147 443.9114 359.6699 Pyridoxine 134 1016.5839 254.3802 515.1984 509.3153 501.0583 241.1056 515.0591 254.3056 484.6143 494.4322 244.5058 503.2891 23516105.4000 23820234.7500 Pyridoxine 152 18002.8673 9397.4908 4499.9203 5431.7606 3219.6104 15784.1551 3793.0112 4764.2733 4979.3722 7393.6711 1935.6506 4186.4904 8044.9792 5065.4466 2809.9932 2542.0334 5109.3556 2711.1774 2488.5272 4520.3653 4295.4295 5131.5544 4852.1304 4428.9195 3041.6891 9680.6283 5986.4101 7750.6793 3748.8224 8257.0138 3634.0204 2973.9993 2097.0453 4846.8659 13469.5499 1848.0434 18427.9105 13978.5853 11096.0067 8184.7204 13732.9352 4100.7975 7204.7551 9814.7034 10863.5125 8238.5878 3959.1158 4099.6619 8648.4709 6287.3935 8554.1052 13614.4202 9810.2637 9818.6569 9945.0366 11475.2376 13908.9705 8710.3711 7532.9475 13935.6048 14571.7720 19744.8915 19126.9316 20008.3176 33069657.3500 29919357.6900 Pyroglutamic 84 6108299.0880 3288305.1430 1959679.8480 2665545.5640 3447438.5170 2142778.3870 744293.3752 570283.9156 29857731.3600 1856741.1060 985343.3797 831866.2519 1815522.7220 2198730.3600 2159047.4820 856723.1563 1364808.6800 1777642.5310 1572079.7910 1169283.6780 1564585.6810 4417877.3360 2207299.6700 1458232.0080 954151.5649 612475.3123 1781889.8190 1162764.4890 1418706.5680 2184762.3690 1492620.9450 27791.5341 297088.3454 517544.6632 962625.4653 471641.7129 1128879.4970 1145492.1540 1057704.2790 1063107.8880 1116403.9310 1271237.7220 1273942.2360 3113270.6160 1434585.0460 70792.6272 196108.9337 476087.5002 1140511.9160 513098.6774 1144953.6300 1040262.0470 1190284.8020 1256703.2240 976995.2374 1110572.5200 1198774.5670 4122677.7210 1502038.0400 8013.0013 6585.8930 9892.6221 7637.6292 11341.6418 13890803.1200 15411743.1600 Rotenone 213 3255.7523 1315.2221 2718.7907 1124.6203 4686.6010 243.7919 1278.0963 1035.3461 8916.4595 1078.3793 1518.6448 798.0039 3331.3368 731.3924 788.8966 269.8248 523.8560 2754.7334 596.1795 557.4659 1343.2560 4291.3548 3917.3483 274.6656 1127.2069 1901.0913 530.9007 1713.3200 537.1962 1568.6858 545.4995 969.1078 611.0536 296.7749 872.2230 1040.1257 1381.8500 746.6025 473.4538 2168.2935 1856.0811 1875.8179 3262.3273 584.7562 1030.2401 782.4355 567.6099 1834.6543 1028.1039 1975.8434 1963.5417 1621.9054 559.1120 881.6489 1209.2168 1375.2009 1448.5939 1316.6205 507.2897 1123.2752 634.3373 3006.4719 876.0958 602.2789 849.8260 Sarcosine 30 6219.1423 2929.6782 7204.0636 3886.7049 1755.0023 2767.5378 3525.3776 9685.1306 9198.9753 1221.1346 3563.0672 4948.3907 6449.5980 4235.1958 5163.3246 18813.9857 7536.7936 3939.5322 3396.5433 1427.4682 6885.1766 3680.9453 5064.5190 616.1427 1409.8904 689.7332 3971.6942 1224.9645 1154.5538 1506.8612 3730.8842 1191.1052 342.3942 1711.9637 1348.7118 2289.3740 2296.9650 2434.4274 1872.6896 2068.2837 2293.3751 Sarcosine 44 495075.7353 268952.8185 144831.6148 216265.2544 327443.9484 228216.7271 124064.2537 120767.0451 82864.3291 187231.5874 26624.2865 104881.8325 268860.7860 579614.8883 615919.0347 190340.7904 355074.8614 484874.1269 359398.6067 158050.7983 214075.2740 947320.4821 578708.9943 304036.9423 315168.1843 196692.3409 322300.0868 286943.1787 48023.2087 357657.6874 7742.5806 13816.0107 38904.8231 168118.7427 34185.8913 143237.7413 142667.0612 166696.1933 161605.0323 2514.4124 22077.7850 35194.9849 135805.6682 28351.7866 149593.5637 155973.0513 116197.5088 151593.1544 163329.2771 176819.3883 161927.3644 157918.7005 181136.5004 4954.4087 13761.2504 3559.1692 3752.5010 1880.2307 3242.0772 Serine 60 3972587.9710 1142850.8650 904825.4258 1412021.8630 1709518.6330 1262712.1590 897067.9617 1038320.5340 1749673.2970 1235588.7250 102459.3708 960399.8975 2398935.6840 2336363.0890 1835783.7790 2530813.9540 2512786.1000 3612869.2960 2528319.8680 2706275.2740 3279899.4010 3689398.2940 3300878.0310 2756826.4530 1835236.0970 1405219.8160 1944723.2530 2144794.8620 85079.0196 2590903.5000 81631.1498 106323.1096 616364.7263 905842.8522 2971314.6620 1009646.5100 3346628.4830 3040333.2600 3247087.3570 3284240.4980 2955977.5610 3435172.7510 3389099.5190 3464315.3840 3860998.7840 148512.7599 692608.0908 1196659.3410 3347707.4770 1052679.5420 3139321.2550 3209573.0720 3275343.8280 3439480.7240 3508915.3480 3591178.6020 3522688.1260 3588033.2110 3428937.2710 5033.3913 13437.2376 11662.5360 4049.4181 5588.7678 13178710.0300 18638258.0300 Thiamine 122 260521.4620 751541.2868 379922.9713 395981.9370 963273.4173 373435.0033 206846.3412 282130.8957 275861.7202 375610.1363 255059.6527 272331.6983 839327.2621 813098.3569 1144224.3310 513081.8507 774233.1610 933856.1232 579197.7030 565927.7947 572656.3819 1084022.6850 978288.2394 511188.1428 846519.2473 378955.5906 844917.6149 526845.5177 321683.5000 527475.4753 329570.9985 11019.3216 47171.1472 89468.8361 411063.2440 90302.7143 420559.4148 419320.9055 385493.8918 448701.9957 391323.6914 405791.6898 441823.7345 427191.4922 454384.8829 8358.7040 44787.5168 89221.2984 388765.7307 82835.9055 438314.6035 410351.1532 412418.7245 429542.7379 406139.3473 443359.1738 449883.7103 417401.2087 443935.9700 410.9600 472.3886 307.1242 832.5213 2632.1381 25224072.0400 27667231.9200 Threonine 102 2246770.7130 1775091.1380 1278421.5250 1981170.1730 2586298.5670 1577664.6370 1240026.9280 939426.8366 1162243.4090 1872546.2200 806312.8335 1417551.9370 2911262.3730 4658714.6550 4053493.8010 3755018.8730 3436428.5860 5002703.4130 2069221.6120 2763668.6380 3510980.6570 3938267.6920 4105065.9110 3840279.4730 2847392.7440 2828521.2370 3059360.5430 2793525.8570 972568.0462 3072433.8310 965372.6903 72899.2488 450396.3177 912123.5356 3166154.1810 737154.5619 2689390.7230 2779702.5100 2493001.2060 2724763.5070 2784705.0920 2772077.7330 2823247.5630 2736727.7950 2810356.4860 108563.1207 388839.8745 868214.0660 2598687.2750 711706.0520 2346764.4520 2114812.7000 2385265.9840 2509354.5320 2480537.2990 2661193.5170 2477036.6800 2422169.0390 2738882.4010 89123.9119 91184.8301 89377.3719 73260.5646 78979.9491 19183051.0400 18896062.5800 Threonine 74 POS 3405175.7190 2837348.2200 2414573.7380 2914137.5140 4260528.8860 2734148.3980 2323377.0320 1612915.6270 1925576.6520 3138517.1160 1437715.2100 2430015.5210 4557917.2110 7715373.4120 6435342.1080 5906662.8660 5743337.3360 7986116.0030 3690260.7390 5481404.2490 6302560.5030 6331028.4700 7384807.8450 7275002.8780 4240566.0460 4531885.6810 5733351.3420 4412353.8050 1615800.6280 4984067.7650 1729620.4560 110139.3182 796667.5071 1402045.5230 4296368.8700 1129798.3210 4077791.7560 4037652.1000 3724182.3630 3532961.3750 3862504.2760 4015261.6240 3863931.1830 4175833.9230 3864164.6410 126745.7146 621493.6817 1362231.8910 3372315.0660 1369516.4430 3079256.8460 3116153.7210 3371605.2720 3320232.8270 3459251.3720 3593356.9830 3648211.7380 3676120.7070 3825811.9370 31773.7210 35505.9448 23230.1398 35348.4091 21802.1585 30193416.1200 28924759.0000 Thymidine 127 47199.4263 30109.5499 63660.6850 39539.2588 61612.1781 61086.0850 45693.3449 35954.3463 121335.5921 38472.8372 34229.7368 35436.2135 35190.7482 51688.1595 66151.8324 30858.6682 38280.9739 48279.4219 22438.4428 35830.9711 33071.1004 46288.7803 40251.1148 58953.4840 53400.8502 77496.5828 93362.7881 49649.6914 34979.2652 41317.7613 42158.3054 2117.5732 11278.5865 11430.5105 39648.4202 12071.5867 27189.5646 32538.7102 28429.8737 26292.7816 37081.9300 23847.3405 41108.3868 27433.1854 25218.2145 1632.5744 5887.5875 12090.1855 25789.7740 10611.7507 27156.9809 38562.4867 28455.8102 33975.0495 26410.8615 43772.3407 29398.6064 29290.8112 23133.7661 2298.6014 1693.3583 4323.0244 1557.4939 2163.1909 254509.3042 313165.4765 Thymine 84 28555.8931 35903.4350 31232.4238 16670.5799 22853.6041 28524.3625 34974.4161 15691.5958 27125.4088 33680.4591 5320.3622 22452.6623 12137.9320 17561.4385 12254.4519 27064.8907 19379.5918 29020.4137 22109.5416 14892.5830 29416.6956 20683.9172 16441.3879 31202.9844 30627.6989 26576.2221 25876.5878 19676.6595 26132.0754 14510.4062 10228.9115 11496.9917 26829.6162 20933.6768 58003.9576 10407.3912 65173.8557 50343.7546 62448.6091 50806.1591 59462.1714 50606.2479 32739.9369 49537.5055 53353.1802 9561.2143 10010.3710 22609.2940 57394.1048 20046.5693 67693.9052 58005.7828 54240.1957 31967.3550 77719.1671 65833.5260 52840.7141 58982.2861 43344.5070 149613.1226 117619.0232 111366.4695 78630.5964 99153.4588 88279.8321 74829.7030 trans-4-Hydroxyproline 68 358325.8156 312397.5246 540296.9912 766257.2760 1318462.3860 903978.6336 609488.1465 446598.6435 449656.4233 667061.1174 761662.5438 1018081.5510 1685247.6590 2631405.4680 3100542.0620 2707164.8080 2822696.7010 4147287.3290 1775803.0940 2734852.6220 2453798.8800 2508817.2870 2508791.3600 2293763.9940 1309803.7290 1517884.5710 1816268.9930 1777822.8510 990142.7623 2017282.4050 955763.2720 136627.7184 700224.9720 1274403.4790 3377825.3520 1183096.8950 3087129.3340 2792725.3270 2879560.2370 3084149.5160 2864575.5000 2837179.6600 2977262.0390 2929556.5570 3205569.0340 116257.6419 690703.8647 1210602.1970 2783961.2320 1086452.4990 2642842.8670 2375340.3020 2714580.7140 2656567.4270 2583470.6570 2766071.2140 2503868.9860 2465457.8250 2834121.0090 4086.3709 6146.5242 5186.6318 4858.3132 4203.0065 5785.0921 2998.7393 Trimethylamine N-oxide 59 3503301.9720 7561380.4450 2199747.7230 1256475.5340 2097429.2130 1508096.7480 598882.6939 730275.5148 981032.5725 1845557.4600 1252923.7880 729596.2989 2375775.2380 5786971.6270 3819282.1040 3033006.1170 4697377.0770 4760054.8710 1511577.5480 2702354.0950 2280883.2500 11364924.0200 5542110.7660 5773200.6480 7167312.0420 4491874.3400 8514688.1950 10900283.6200 9946479.7420 11849333.9200 9279175.7850 65049.7139 299856.4891 547724.1314 2092977.7520 546434.4511 2262886.0060 2249940.2450 2320397.9680 2181377.4850 2104760.6070 2273273.3610 2195619.2350 2214204.6510 2034749.7290 68562.7943 279629.8361 594194.1012 2044257.9540 547713.6662 1781181.7570 1701162.5270 2038498.1070 2224082.7010 1748542.6580 2099450.1870 2128827.0510 2227117.3190 2328657.9320 4200.3450 7421.2386 4667.6046 5503.2133 6517.1023 2688.5101 7969.8335 Tris 56 30798.2282 37370.2386 40118.3559 51411.7502 32520.2798 88057.2424 43838.8466 46417.2920 36001.5187 43411.3597 91077.9800 24059.7345 19380.3886 20845.9711 49331.3941 55680.2056 63646.4581 34226.4165 70347.8931 61315.8022 37260.8729 76345.6593 19108.3897 34571.3676 61742.9248 30404.2583 40732.6717 43717.8106 127163.4788 58004.1904 121786.8131 4538.5773 16296.4919 33074.6183 76246.8869 57658.7435 127542.0455 120615.6866 130350.4284 69904.4107 104202.1689 110723.7892 94667.0592 100185.2779 102693.2432 7568.9039 24990.5529 36638.2170 88640.7810 75697.0154 143815.2202 101660.4097 126642.6992 92790.4383 101466.5676 137061.4723 92468.8429 110578.1613 91424.4619 162247.7287 124271.4405 106057.0277 83446.7886 102501.6282 28193.7591 19488.3707 Tryptophan 118 6463004.3340 4458516.7070 6267183.3220 8216960.0150 7124805.9900 5382788.8460 8384228.3070 8536955.6680 5662482.3900 8295903.7360 5498041.2350 7675182.0190 5180099.5320 8525844.0560 7898286.1060 5915389.4760 6102445.7640 7975447.5910 4683365.6400 6149956.2040 6154774.1490 6877262.5890 7907967.2790 10837685.4600 9054997.4110 7613189.9920 10224248.1400 6469548.5160 4151864.8120 6851778.4440 4186984.8130 121143.4390 706077.8757 1213500.4450 3525002.6010 1122020.4400 3375588.2860 3682747.8640 3641618.3180 3822918.1920 3383953.2380 3716579.0540 3751148.9250 3734081.4330 3852719.0110 132816.0449 661489.6602 1255545.3970 3597541.6750 1159675.8730 3525933.8220 3672176.6060 3722144.3430 3917587.0110 4001482.0890 3791004.6630 3642111.9040 3690840.8250 4326868.5420 8092483.9830 8559448.9250 Tryptophan 146 18955504.2200 12309100.9800 17896036.7700 24290897.2000 20637791.6800 16033702.6900 24857874.8100 25700582.3800 16069098.7300 25306505.0400 16373326.9600 20040513.8000 15923307.0500 24579513.7900 21110839.4400 16900869.3500 18382667.2500 23295197.3900 13419058.3100 18671014.2300 19150462.9100 20014504.2200 22047992.0900 31510052.2400 26262425.5400 22830359.6600 28509914.1500 17129489.5700 12145251.1700 20739818.7800 11986374.7600 351524.8080 2136204.7920 3718617.9780 11097496.0100 3472040.6300 10242463.2000 9828861.1870 11028405.6000 11947126.5000 11116010.9100 12240980.5900 10003265.1600 10429841.5300 11265178.1600 418925.2233 1941091.6400 3657779.8090 10845959.9100 3363854.1320 10061762.4100 11227903.6400 10270363.4500 11336174.4600 11341945.0900 10239037.9900 12264315.0400 9938489.8990 10088249.4900 1683.6722 1239.1770 2030.1570 2367.6779 1133.1490 24139075.5100 25907311.6800 TVB-2640 386 TVB-2640 412 323.0268 287.7003 825.6428 819.1217 271.0663 291.6104 287.9984 634.3111 296.5985 825.9284 295.3803 294.3183 582.6779 560.3226 659.7770 586.4044 319.6944 951.3051 312.7856 304.3258 326.8541 1187.5063 538.6651 1139.1462 324.9258 555.8642 549.1167 747.3175 875.4498 317.2467 270.2930 296.3518 897.7434 585.8755 TVB-3166 116 6326.6865 5365.0407 6983.6253 12685.0734 2642.2726 9047.4896 5983.0906 10541.7776 8246.2213 9352.3561 15282.1548 8786.9902 2221.4997 3474.9257 4330.4410 20650.1972 19814.2465 4337.4463 22983.6057 27894.7915 6747.9230 6473.2015 12590.9648 7223.2680 17530.9166 4746.9363 5290.9498 22819.6182 10107.6002 17962.3308 29248.1952 1124.8843 3820.3564 5399.9875 21186.2101 5167.5099 16552.3939 9427.9787 10683.8146 11003.1757 16963.4483 14030.3122 19494.4392 20621.9132 16330.8801 3580.1718 3450.8837 8415.1556 19026.8284 4747.6513 14795.6807 7528.2308 18072.4545 12913.6255 18091.2067 26752.6402 21299.7431 19061.1871 20046.5438 79782.3105 83179.4598 75506.7601 104163.5213 81877.7855 929.7871 1234.0858 TVB-3166 342 279.1576 1162.5286 1176.3426 283.1372 641.0583 1683.0249 1529.4100 835.4958 1946.6923 567.8451 598.9024 557.4546 1439.1264 915.4840 584.9747 304.0897 840.1299 829.3152 319.4768 1051.2204 281.0176 842.9134 304.8493 1409.9130 686.6262 1224.7917 613.9751 1390.8658 273.9734 586.6783 601.4327 318.5592 1418.7982 574.2125 476.1635 289.7120 500.0142 592.4128 940.5580 860.9826 289.9388 829.6783 1743.8196 557.0741 2231.6283 1492.2090 426.1253 Tyrosine 123 25917237.5500 15374337.8700 7868918.9800 7684830.6620 8280569.8200 7210086.2690 5747280.8060 6653993.9750 6782089.0070 8211012.5670 4984332.9670 6075446.3100 10352752.6500 14497553.0100 12781423.0200 9432301.7860 8688115.5860 11186840.7500 8174645.3070 7956429.8450 7872601.0990 12703081.6200 12319321.7700 12597262.9600 10642649.4600 10777253.2000 12184627.2900 11499795.4100 7717820.7320 12460099.9400 8451633.4480 289302.7521 1682434.5780 2671086.4500 10303635.1000 2802085.3560 10367266.6800 10425787.5900 10389874.4600 10244243.4400 10824959.2800 10620062.5600 10043427.0300 10547966.9600 11975599.3900 334491.5878 1670459.6770 2987092.8420 10310690.6600 2613336.5030 9849377.6990 10729372.3900 10630947.0400 10020207.2700 10202842.0700 11236906.6700 10645269.8600 10523219.3000 11119239.8800 1094.4866 1028.6229 888.0039 893.7519 702.3348 36467665.9500 46869453.3900 Tyrosine 136 32847984.8400 20973057.2900 10372973.6100 10780811.2900 10629987.5300 9727995.2930 7261253.1580 7116781.1550 8866628.9620 9894235.6490 7146418.3860 7837496.8050 14222707.0000 17792253.4200 16449181.0100 12421275.4100 11440576.2100 13596044.7200 11650808.2000 9958523.2770 11150982.0500 16824990.8700 15907210.0400 15431680.1100 12829865.8500 13875246.3400 15861956.8500 16003253.6900 10931571.6200 17313829.2800 10969947.6300 458863.1856 2078331.9900 3810545.9340 14231820.2300 3721844.4250 12648613.0700 13397999.6800 13091066.2100 13036266.9900 12990248.3200 13746751.3900 13792651.0300 14967817.6200 13850285.2800 443522.9659 2232894.9600 3526181.1440 13262109.9600 3469217.5490 12028383.5400 13685553.1000 13889260.6800 13385137.3600 13786896.3300 12978026.2900 13925048.6600 14107138.3200 15456365.3100 2489.6795 2842.9593 6122.8818 3788.9233 5308.8699 45439289.0900 57434340.6000 Uracil 70 901390.8177 1908734.5490 1210936.9310 335077.3840 1186816.7370 984100.0609 1294188.2320 667531.3693 785982.1063 1698154.1220 930348.2475 1163803.0590 1554892.5250 1015939.9470 925385.7754 1043916.3530 848787.4361 614998.1751 1318348.7260 1268870.1140 1339733.2660 871815.9857 592093.5201 1130289.3640 1544968.9280 1597150.4820 403451.4109 1004063.6150 1868198.5760 1495111.7300 1077959.1210 60741.9532 1614394.8920 1471353.5870 3716107.8800 1244984.7330 4268851.6740 3927395.7760 4347787.5520 4162682.8880 4247458.2350 3720334.3790 3569413.7600 3715516.8770 4367609.0330 98912.9078 650184.8657 1735399.3780 4622361.5900 1241591.1480 5397510.9140 4397911.6780 3919845.9040 3243008.2970 4779422.7370 4855770.7190 4795442.0930 3916523.2020 3699751.1590 8256268.2810 9072394.0650 5904350.0350 7548383.0550 7979060.0340 1175976.3180 1498879.2180 Urea 44 111897430.3000 103408924.9000 73839974.5000 63243441.0400 65633453.2700 67812942.4400 68863511.5800 57932532.2400 64816257.2600 65937609.5300 48711827.5500 57935279.5600 60130806.3500 60492806.7300 63230034.8500 66476352.7500 59297778.1300 67256267.2900 57076715.2300 62124579.5100 65535417.8700 74024191.9200 75794243.6200 65326805.4600 77032712.2700 79758839.3100 74261118.6200 67007631.1400 58844778.3500 67394703.7600 61339911.1600 2421548.7890 11501142.5900 20296422.7900 62775386.9900 21641288.9200 62536683.8500 62565902.6200 64807576.1500 61027080.1400 63330222.1700 64718541.3300 65991176.6100 64582207.8600 63516207.9700 2775076.6490 11826158.8700 21543286.4400 59478306.4000 21365322.2400 61620144.5000 62592260.9900 64133176.2300 63359642.9500 64750416.3400 64863009.7200 62414967.7600 59695417.6800 65768104.1300 66134.9032 63985.0593 66147.3759 39435.3327 133759.5248 41834.3358 43603.1669 Valine 55 9426901.1670 7976656.1630 5155677.1480 5354665.2820 4993611.3830 4694408.6410 4410987.0180 4590562.2090 5481313.8170 6962582.2150 4277739.0940 5479565.2970 4320789.8560 5736858.2860 5028424.5280 4371647.3730 4700303.9000 5367661.0980 3284818.5200 4144536.1170 4477388.3540 6273461.7140 6706446.1550 5548942.7930 5459246.4080 3940765.7760 4923693.2340 4443949.3120 2710060.7270 4792162.4890 2896072.0090 94775.5249 607680.6133 1109452.3220 3607364.8570 1066260.4850 3627102.3260 3924159.5080 3931687.5050 3839717.5890 3958986.1600 3618426.9430 3886751.2840 3966013.6180 4109662.4460 149100.6161 619912.1053 1165569.3890 3713257.7770 1080624.0830 3692513.7690 3926782.4540 4023585.5880 3954007.9220 3961051.4130 4146688.4760 3835280.2280 3809894.5640 3983230.6950 205.4385 16110288.3600 16582833.8600 Valine 72 26639828.9800 22659951.1900 12685384.9500 14399238.9500 14893272.7500 12369387.7200 10986874.8000 12152060.7500 16070073.6100 18946671.7400 13991221.2200 14383522.7100 12129049.3300 17090789.9900 14500966.7000 10878422.4400 11869155.2100 15024760.2500 8884112.8770 10382673.4100 12324681.0200 17717789.4300 19846193.8200 14212321.0300 14016892.7100 11527906.1000 13060509.1600 11792487.2500 7685233.1360 13633052.8700 7269080.7890 352022.0910 1838736.1890 2804062.2920 10253016.1300 2802619.3250 9979841.1820 9655793.3990 10558432.8400 11149029.6900 10230132.5200 10236364.5700 10896068.3900 10684497.9200 10969510.4100 358836.7016 1731665.5050 3112699.4590 10546950.2300 2894980.1170 9877787.4300 10843361.2900 10456424.5500 10857596.5100 10888482.2400 12249268.8700 10824577.3800 11091851.7100 10923702.7500 7841.7667 6470.9252 3697.6543 5083.4946 7514.6371 41002176.7500 40749229.9000 VY-3-135 355 2896.2460 992.4135 639.2221 742.4070 588.1235 3155.5031 350.9382 683.6278 1683.3406 2019.3457 1644.6343 316.6920 2121.5251 668.2033 336.0571 345.2334 3842.3157 655.5833 1347.2628 3123.6912 691.4399 629.1187 708.2231 997.6445 2409.1674 688.2288 2375.9406 670.6204 337.9158 19173.5136 321.6494 327.2963 345.2522 634.8393 313.8276 985.7241 10196.2285 350.1326 352.7062 VY-3-135 412 9270.7218 5185.2515 9674.1688 5912.0319 10854.7292 8350.3487 10544.8158 8679.1606 13480.1143 8910.7654 21642.2350 3599.6658 17187.1693 29449.2330 4493.8071 2009.4294 3516.2115 2704.0717 16607.8653 9730.3455 6272.1579 9226.4662 7038.1658 2615.1077 4680.1001 4144.2331 4562.3209 8281.9541 10171.7815 6198.1214 4457.6176 634.7460 3016.5923 2019.7145 8998.4454 1551.2124 7666.9165 8545.5279 3811.1297 6339.3758 6861.0443 12359.9929 11645.8571 353540.9490 7710.8572 968.0520 3031.9490 3496.1533 4264.5726 1381.3781 3284.2740 9757.3433 7563.4805 8904.6838 5139.9997 6015.8203 8832.2386 443257.9262 7728.7892 2054.9331 1995.9419 2862.4263 1206.9548 2092.9696 1910.5024 770.3587 VY-7-137 233 297.3669 310.6181 1296.2088 998.1034 1010.3843 341.5437 683.4432 670.8269 313.6296 335.3159 301.4948 315.3212 688.1021 1203.8184 302.0575 598.0420 1251.4647 959.2910 677.6312 337.7352 647.1128 413.2616 2539.6622 600.1568 306.6606 619.8383 246.1284 633.4125 615.6938 986.4220 1248.0183 VY-7-137 508 29040.1674 31799.6309 52852.9476 58998.6215 73058.6749 31141.0673 57487.1631 32502.9898 40334.5196 70942.2823 51825.7305 40034.8558 48205.4648 82008.3698 72149.2739 62997.7106 72239.8329 61308.4803 46554.1883 49461.6171 73963.5924 52144.2640 90716.3506 93964.2395 60410.5688 66199.1676 73631.1832 24816.9062 59014.1043 62127.5785 55721.4444 2228.4173 20213.4881 28981.4317 50810.7326 11833.8880 56885.1557 61040.9438 64228.0944 59890.6924 53858.8469 59049.3223 67521.1663 73965.5500 53978.5001 4240.9872 7651.6405 14444.3504 45452.3189 29901.0084 58474.3157 49139.3897 58712.5668 64527.0377 60355.8328 60076.3243 65919.3050 69169.1968 59184.6709 1328.2385 506.2019 665.8587 1318.5233 1226.2395 1649.4928 671.1025 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 4.57 3-Ureidopropionic 90 POS 111 C02642 4.7 4-Imidazoleacetic 54 96215 C02835 4.4 4-Imidazoleacetic 81 POS 96215 C02835 4.4 5-Aminovaleric 83 138 C00431 6.74 6-Aminocaproic 69 564 C02378 6.25 Acetylcholine 87 187 C01996 7.62 Acetyl-CoA 303 444493 C00024 5.52 Acetyl-CoA 428 444493 C00024 5.54 Adenine 119 190 C00147 3.35 Adenosylcobalamin 147 70678541 C00194 5.01 Adenosylcobalamin 341 70678541 C00194 5.11 ADP 136 6022 C00008 7.04 ADP 97 6022 C00008 7.04 Alanine 42 5950 C00041 6.3 Alanine 44 5950 C00041 6.32 AMP 136 6083 C00020 5.85 Arginine 157 6322 C00062 13.01 Arginine 70 6322 C00062 13.01 Asparagine 87 6267 C00152 6.67 Asymmetric dimethylarginine 70 123831 C03626 10.7 ATP 136 5957 C00002 7.95 ATP 232 5957 C00002 7.96 AZD3965 413 1.62 beta-Alanine 30 239 C00099 6.69 Betaine 58 247 C00719 4.26 Biotin 209 POS 171548 C00120 1.97 Biotin 227 171548 C00120 2.21 Caffeine 135 2519 C07481 1.8 Caffeine 138 2519 C07481 1.54 Carnitine 102 10917 C00318 5.37 Carnitine 85 10917 C00318 5.37 Carnosine 110 439224 C00386 6.94 Carnosine 210 439224 C00386 6.95 Cerulenin 207 5282054 C12058 1.53 Cerulenin 89 5282054 C12058 1.54 Choline 60 305 C00114 10.2 Citraconic 113 643798 C02226 3 Citrulline 113 9750 C00327 7.02 Citrulline 70 9750 C00327 7.02 Creatine 114 586 C00300 6.25 Creatine 90 586 C00300 6.25 Creatinine 86 588 C00791 4.29 Cyanocobalamin 147 5311498 C02823 4.31 Cyanocobalamin 457 5311498 C02823 4.35 Cysteine 76 5862 C00097 6.08 Cysteine PAR POS 5862 C00097 6.02 Cytidine 112 6175 C00475 4.75 Deoxycytidine 112 13711 C00881 3.97 Deoxyguanosine 152 135398592 C00330 4.41 Diethylsuccinate 101 31249 1.47 Dimethylmalonate 101 7943 1.61 DMSO 64 679 C11143 2.29 Doxycycline 321 54671203 C06973 2.55 Ethanolamine 29 700 C00189 11.86 Ethanolamine 44 700 C00189 11.86 Fasnall 218 16230362 1.72 Folic 295 135398658 C00504 7.63 Formyl-CoA 428 3082032 C00798 5.95 GABA 87 119 C00334 6.7 Glucosamine 84 439213 C00329 6.16 Glutamine 101 5961 C00064 6.56 Glutamine 84 5961 C00064 6.56 Glycine 30 750 C00037 6.9 Glycine 48 750 C00037 6.9 GSH 290 124886 C00051 6.05 GSH 76 124886 C00051 6.05 GSK2194069 344 67376285 1.44 Guanine 135 135398634 C00242 5.23 Guanosine 152 135398635 C00387 5.26 Histidine 110 POS 6274 C00135 6.28 Histidine 83 6274 C00135 6.27 Hypoxanthine 110 135398638 C00262 3.81 Hypoxanthine 67 135398638 C00262 3.81 Imidazole 42 795 C01589 2.62 Inosine 137 135398641 C00294 4.26 Isoleucine 58 6306 C00407 4.34 Isoleucine 69 6306 C00407 4.34 Kynurenic 144 POS 3845 C01717 1.75 Kynurenic 162 3845 C01717 1.74 Kynurenine 164 846 C01718 4.23 Kynurenine 94 846 C01718 4.19 Leucine 27 6106 C00123 4.1 Leucine 43 6106 C00123 4.11 LW6 135 16124726 1.84 LW6 180 16124726 1.53 Lysine 84 5962 C00047 12.41 Malonyl-CoA 303 644066 C00083 7.96 Malonyl-CoA 428 644066 C00083 7.86 Methionine 104 6137 C00073 4.52 Methionine 61 6137 C00073 4.52 Methotrexate 134 126941 C01937 Methotrexate 308 126941 C01937 4.87 Methylcobalamin 147 123134034 C06410 9.03 Methylcobalamin 636 123134034 C06410 Myristoyl-CoA 428 11966124 C02593 1.52 N-Acetyl-L-methionine 133 448580 C02712 1.8 N-Acetyl-L-methionine 144 448580 C02712 1.74 NAD+ 428 5892 C00006 6.02 NAD+ 524 5892 C00006 6.02 NADH 348 439153 C00004 5.85 NADH 649 439153 C00004 6.02 N-alpha-Acetyllysine 84 192590 C12989 6.41 Ne_Ne-Dimethyllysine 84 193344 10.53 N-epsilon-Acetyllysine 126 92832 C02727 5.24 N-epsilon-Methyllysine 144 164795 C02728 11.75 Niaciamide 106 936 C00153 2.54 Niaciamide 80 936 C00153 2.54 N,N-Dimethylglycine 58 673 C01026 4.81 N,N,N-Trimethyllysine 84 440120 C03793 10.88 O-Acetylcarnitine 145 7045767 C02571 4.08 O-Acetylcarnitine 85 7045767 C02571 4.09 O-Acyl(17:1)carnitine 85 1.61 O-Butyrylcarnitine 85 213144 C02862 2.87 O-Caproylcarnitine 85 3246938 1.77 O-Caprylcarnitine 85 11953821 C03299 1.69 O-Caprylylcarnitine 85 11953814 C02838 1.73 Octanoyl-CoA 428 445344 C01944 1.46 O-Enanthylcarnitine 85 42265 2.09 O-Erucioyl-L-carnitine 85 6441570 1.53 O-Formyl-L-carnitine 145 4.64 O-Lauroleoylcarnitine 85 156961751 1.65 O-Lauroylcarnitine 85 168381 1.63 O-Malonylcarnitine 85 91825606 5.29 O-Margaroylcarnitine 85 145720489 1.6 O-Myristoleoylcarnitine 85 53477791 1.61 O-Myristoylcarnitine 85 53477791 1.59 O-Oleoylcarnitine 85 46907933 1.52 O-Palmitoleoylcarnitine 85 156908005 1.56 O-Palmitoylcarnitine 85 11953816 C02990 1.55 O-Paullinoyl-L-carnitine 85 71464507 1.53 O-Pelargonylcarnitine 85 42281 1.72 O-Pentadecyloylcarnitine 85 93684 1.65 O-Propionylcarnitine 85 4485 C03017 2.54 Ornithine 70 6262 C00077 11.82 O-Stearoylcarnitine 85 3006797 1.51 O-Tridecyloylcarnitine 85 3072472 1.69 O-Undecyloylcarnitine 85 42294 1.69 O-Valerylcarnitine 85 6426903 1.91 pABA 120 978 C00568 3.81 Pantothenic 202 6613 C00864 2.65 Penicillin G 289 POS 5904 C05551 2.66 Picolinic 96 1018 C10164 2.67 Picolinic/Nicotinic 78 POS 1018 C10164 2.68 Pipecolinic 84 849 C00408 4.93 Proline 70 145742 C00148 5.15 Puro Heavy 121 439530 C01610 1.56 Pyridoxine 134 1054 C00314 2.74 Pyridoxine 152 1054 C00314 2.73 Pyroglutamic 84 7405 C01879 3.62 Rotenone 213 6758 C07593 1.37 Sarcosine 30 1088 C00213 5.89 Sarcosine 44 1088 C00213 5.88 Serine 60 5951 C00065 6.95 Thiamine 122 1130 C00378 10.37 Threonine 102 6288 C00188 6.1 Threonine 74 POS 6288 C00188 6.1 Thymidine 127 5789 C00214 2.54 Thymine 84 1135 C00178 2.55 trans-4-Hydroxyproline 68 5810 C01157 6.15 Trimethylamine N-oxide 59 1145 C01104 3.99 Tris 56 6503 C07182 1.68 Tryptophan 118 6305 C00078 4.64 Tryptophan 146 6305 C00078 4.64 TVB-2640 386 66548316 TVB-2640 412 66548316 1.48 TVB-3166 116 72947731 1.4 TVB-3166 342 72947731 1.39 Tyrosine 123 6057 C00082 5.42 Tyrosine 136 6057 C00082 5.41 Uracil 70 1174 C00106 2.51 Urea 44 1176 C00086 4.05 Valine 55 6287 C00183 4.98 Valine 72 6287 C00183 4.98 VY-3-135 355 1.49 VY-3-135 412 1.49 VY-7-137 233 1.47 VY-7-137 508 1.5 METABOLITES_END #END