#METABOLOMICS WORKBENCH qzang_20220523_122804 DATATRACK_ID:3271 STUDY_ID:ST002178 ANALYSIS_ID:AN003566 PROJECT_ID:PR001386 VERSION 1 CREATED_ON May 27, 2022, 12:33 pm #PROJECT PR:PROJECT_TITLE Age-independent Cardiac Protection by Pharmacological Activation of Beclin-1 PR:PROJECT_TITLE During Endotoxemia and Its Association with Energy Metabolic Reprograming in PR:PROJECT_TITLE Myocardium — A Targeted Metabolomics Study PR:PROJECT_TYPE A Targeted Metabolomics Study PR:PROJECT_SUMMARY Background: We previously showed that Beclin-1-dependent autophagy is cardiac PR:PROJECT_SUMMARY protective in a rodent model of endotoxemia using young adult mice. In this PR:PROJECT_SUMMARY report, we compared the potential therapeutic effects of pharmacological PR:PROJECT_SUMMARY Beclin-1 activating peptide, TB-peptide, on the cardiac outcomes of young adult PR:PROJECT_SUMMARY and aged mice during endotoxemia. We further examined alterations in myocardial PR:PROJECT_SUMMARY metabolism induced by lipopolysaccharide (LPS) challenge with and without the PR:PROJECT_SUMMARY TB-peptide treatment. Methods and Results: C57BL/6J mice of 10-week and PR:PROJECT_SUMMARY 24-month-old were challenged by LPS at doses at which cardiac dysfunction PR:PROJECT_SUMMARY occurred. Following the treatment of TB-peptide or control vehicle, heart PR:PROJECT_SUMMARY contractility, circulating cytokines, and myocardial autophagy were evaluated. A PR:PROJECT_SUMMARY targeted metabolomics assay was applied to analyze cardiac metabolism. PR:PROJECT_SUMMARY TB-peptide boosted autophagic response, attenuated cytokine production, and PR:PROJECT_SUMMARY improved cardiac performance in both young and aged mice during endotoxemia. A PR:PROJECT_SUMMARY targeted metabolomics assay was designed to detect a pool of 361 known PR:PROJECT_SUMMARY metabolites, of which 156 were detected in at least one of the heart tissue PR:PROJECT_SUMMARY samples. LPS-induced impairments were found in glucose and amino acid (AA) PR:PROJECT_SUMMARY metabolisms in mice of all ages, and TB-peptide provided ameliorative effects to PR:PROJECT_SUMMARY rescue these alterations. However, lipid metabolites were upregulated in the PR:PROJECT_SUMMARY young group but moderately downregulated in the aged by LPS, suggesting an PR:PROJECT_SUMMARY age-dependent response. TB-peptide mitigated LPS-mediated trend of lipids in the PR:PROJECT_SUMMARY young mice but provided little effect on the aged ones. Conclusion: PR:PROJECT_SUMMARY Pharmacological activation of Beclin-1 by TB-peptide protects the heart in both PR:PROJECT_SUMMARY young and aged population during endotoxemia, suggest a therapeutic potential PR:PROJECT_SUMMARY for sepsis-induced cardiomyopathy. Metabolomics analysis suggests that this PR:PROJECT_SUMMARY age-independent protection by TB-peptide is associated with reprograming of PR:PROJECT_SUMMARY energy production via glucose and AA metabolisms. PR:INSTITUTE Loyola University Chicago Stritch School of Medicine PR:DEPARTMENT Surgery PR:LAST_NAME Zang PR:FIRST_NAME Qun PR:ADDRESS 2160 S. 1st Ave, Maywood, IL 60153 PR:EMAIL qzang@luc.edu PR:PHONE 708-327-2472 PR:FUNDING_SOURCE This work is supported by Nathan Shock Center Pilot Award (to Q.S.Z.), National PR:FUNDING_SOURCE Institute of Health grant 2R01GM111295-01 (to Q.S.Z.), HL109471 and CA215063 (to PR:FUNDING_SOURCE Z.P.L.), R01HL158515 and R01GM124108 (to J.L.), R01AG049494 (to D.P), American PR:FUNDING_SOURCE Heart Association grant AHA 19TP34910172 (to Z.P.L., AND NIH P30 AG013280 (to PR:FUNDING_SOURCE the University of Washington Nathan Shock Center). We also acknowledge The PR:FUNDING_SOURCE Northwest Metabolomics Research Center at the University of Washington, Seattle, PR:FUNDING_SOURCE and NIH S10 Grant 1S10OD021562-01 (to D.R) that funded a purchase of the LC-MS PR:FUNDING_SOURCE system used to acquire targeted metabolomics data. PR:CONTRIBUTORS Matthew Kim, B.S, Azadeh Nikouee, PhD, Raymond Zou, Di Ren, PhD, Zhibin He, PhD, PR:CONTRIBUTORS Ji Li, PhD, Lu Wang, PhD, Danijel Djukovic, PhD, Daniel Raftery, PhD, Hayley PR:CONTRIBUTORS Purcell, B.S, Daniel Promislow, PhD, Yuxiao Sun, PhD, Mohammad Goodarzi, PhD, PR:CONTRIBUTORS Qing-Jun Zhang, PhD, Zhi-Ping Liu, PhD, and Qun Sophia Zang, PhD #STUDY ST:STUDY_TITLE Age-independent Cardiac Protection by Pharmacological Activation of Beclin-1 ST:STUDY_TITLE During Endotoxemia and Its Association with Energy Metabolic Reprograming in ST:STUDY_TITLE Myocardium — A Targeted Metabolomics Study ST:STUDY_SUMMARY Background: We previously showed that Beclin-1-dependent autophagy is cardiac ST:STUDY_SUMMARY protective in a rodent model of endotoxemia using young adult mice. In this ST:STUDY_SUMMARY report, we compared the potential therapeutic effects of pharmacological ST:STUDY_SUMMARY Beclin-1 activating peptide, TB-peptide, on the cardiac outcomes of young adult ST:STUDY_SUMMARY and aged mice during endotoxemia. We further examined alterations in myocardial ST:STUDY_SUMMARY metabolism induced by lipopolysaccharide (LPS) challenge with and without the ST:STUDY_SUMMARY TB-peptide treatment. Methods and Results: C57BL/6J mice of 10-week and ST:STUDY_SUMMARY 24-month-old were challenged by LPS at doses at which cardiac dysfunction ST:STUDY_SUMMARY occurred. Following the treatment of TB-peptide or control vehicle, heart ST:STUDY_SUMMARY contractility, circulating cytokines, and myocardial autophagy were evaluated. A ST:STUDY_SUMMARY targeted metabolomics assay was applied to analyze cardiac metabolism. ST:STUDY_SUMMARY TB-peptide boosted autophagic response, attenuated cytokine production, and ST:STUDY_SUMMARY improved cardiac performance in both young and aged mice during endotoxemia. A ST:STUDY_SUMMARY targeted metabolomics assay was designed to detect a pool of 361 known ST:STUDY_SUMMARY metabolites, of which 156 were detected in at least one of the heart tissue ST:STUDY_SUMMARY samples. LPS-induced impairments were found in glucose and amino acid (AA) ST:STUDY_SUMMARY metabolisms in mice of all ages, and TB-peptide provided ameliorative effects to ST:STUDY_SUMMARY rescue these alterations. However, lipid metabolites were upregulated in the ST:STUDY_SUMMARY young group but moderately downregulated in the aged by LPS, suggesting an ST:STUDY_SUMMARY age-dependent response. TB-peptide mitigated LPS-mediated trend of lipids in the ST:STUDY_SUMMARY young mice but provided little effect on the aged ones. Conclusion: ST:STUDY_SUMMARY Pharmacological activation of Beclin-1 by TB-peptide protects the heart in both ST:STUDY_SUMMARY young and aged population during endotoxemia, suggest a therapeutic potential ST:STUDY_SUMMARY for sepsis-induced cardiomyopathy. Metabolomics analysis suggests that this ST:STUDY_SUMMARY age-independent protection by TB-peptide is associated with reprograming of ST:STUDY_SUMMARY energy production via glucose and AA metabolisms. ST:INSTITUTE Loyola University Chicago Stritch School of Medicine ST:DEPARTMENT Surgery ST:LAST_NAME Zang ST:FIRST_NAME Qun ST:ADDRESS 2160 S. 1st Ave, Maywood, IL 60153 ST:EMAIL qzang@luc.edu ST:PHONE 708-327-2472 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:AGE_OR_AGE_RANGE 10-week and 24-month SU:GENDER Male #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-QC(I)#1_POS Age Group:instrument quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-QC(I)#1_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-QC(S)#1_POS Age Group:sample quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-QC(S)#1_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-1_POS Age Group:Old | Treatment:LPS1 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-1_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-2_POS Age Group:Young | Treatment:peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-2_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-3_POS Age Group:Old | Treatment:peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-3_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-4_POS Age Group:Young | Treatment:LPS3 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-4_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-5_POS Age Group:Young | Treatment:Ctrl RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-5_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-6_POS Age Group:Young | Treatment:LPS3 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-6_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-7_POS Age Group:Old | Treatment:LPS1 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-7_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-8_POS Age Group:Old | Treatment:peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-8_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-9_POS Age Group:Young | Treatment:Ctrl RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-9_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-10_POS Age Group:Old | Treatment:LPS1-peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-10_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-QC(I)#2_POS Age Group:instrument quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-QC(I)#2_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-QC(S)#2_POS Age Group:sample quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-QC(S)#2_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-11_POS Age Group:Young | Treatment:LPS3 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-11_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-12_POS Age Group:Young | Treatment:LPS3_peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-12_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-13_POS Age Group:Young | Treatment:LPS3_peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-13_POS.mzML SUBJECT_SAMPLE_FACTORS - 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2020-08-17_Zang-43_Box2Redo-QC(I)#3_POS Age Group:instrument quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-QC(I)#3_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-QC(S)#3_POS Age Group:sample quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-QC(S)#3_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-21_POS Age Group:Old | Treatment:Ctrl RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-21_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-22_POS Age Group:Young | Treatment:peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-22_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-23_POS Age Group:Old | Treatment:Ctrl RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-23_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-24_POS Age Group:Young | Treatment:LPS3_peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-24_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-25_POS Age Group:Young | Treatment:LPS3 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-25_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-26_POS Age Group:Old | Treatment:LPS1 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-26_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-27_POS Age Group:Old | Treatment:LPS1-peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-27_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-28_POS Age Group:Old | Treatment:Ctrl RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-28_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-29_POS Age Group:Old | Treatment:peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-29_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-30_POS Age Group:Young | Treatment:Ctrl RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-30_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-QC(I)#4_POS Age Group:instrument quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-QC(I)#4_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-QC(S)#4_POS Age Group:sample quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-QC(S)#4_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-31_POS Age Group:Young | Treatment:Ctrl RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-31_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-32_POS Age Group:Old | Treatment:LPS1-peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-32_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-33_POS Age Group:Young | Treatment:peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-33_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-34_POS Age Group:Old | Treatment:Ctrl RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-34_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-35_POS Age Group:Young | Treatment:LPS3_peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-35_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-36_POS Age Group:Young | Treatment:LPS3 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-36_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-37_POS Age Group:Old | Treatment:LPS1 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-37_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-38_POS Age Group:Old | Treatment:Ctrl RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-38_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-39_POS Age Group:Old | Treatment:LPS1-peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-39_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-40_POS Age Group:Old | Treatment:LPS1 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-40_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-41_POS Age Group:Young | Treatment:peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-41_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-42_POS Age Group:Young | Treatment:peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-42_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-43_POS Age Group:Old | Treatment:peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-43_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-QC(I)#5_POS Age Group:instrument quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-QC(I)#5_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-QC(S)#5_POS Age Group:sample quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-QC(S)#5_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-Blank0_POS Age Group:- | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-Blank0_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-Blank_POS Age Group:blank | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-Blank_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-Blank_POS (2) Age Group:blank | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-Blank_POS (2).mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-Blank_POS (3) Age Group:blank | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-Blank_POS (3).mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-Blank_POS (4) Age Group:blank | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-Blank_POS (4).mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-Blank_POS (5) Age Group:blank | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-Blank_POS (5).mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-Blank_POS (6) Age Group:blank | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-Blank_POS (6).mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-Dummy_POS Age Group:instrument quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-Dummy_POS.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-QC(I)#1_NEG Age Group:instrument quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-QC(I)#1_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-QC(S)#1_NEG Age Group:sample quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-QC(S)#1_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-1_NEG Age Group:Old | Treatment:LPS1 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-1_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-2_NEG Age Group:Young | Treatment:peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-2_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-3_NEG Age Group:Old | Treatment:peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-3_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-4_NEG Age Group:Young | Treatment:LPS3 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-4_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-5_NEG Age Group:Young | Treatment:Ctrl RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-5_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-6_NEG Age Group:Young | Treatment:LPS3 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-6_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-7_NEG Age Group:Old | Treatment:LPS1 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-7_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-8_NEG Age Group:Old | Treatment:peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-8_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-9_NEG Age Group:Young | Treatment:Ctrl RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-9_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-10_NEG Age Group:Old | Treatment:LPS1-peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-10_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-QC(I)#2_NEG Age Group:instrument quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-QC(I)#2_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-QC(S)#2_NEG Age Group:sample quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-QC(S)#2_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-11_NEG Age Group:Young | Treatment:LPS3 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-11_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-12_NEG Age Group:Young | Treatment:LPS3_peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-12_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-13_NEG Age Group:Young | Treatment:LPS3_peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-13_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-14_NEG Age Group:Young | Treatment:LPS3 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-14_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-15_NEG Age Group:Young | Treatment:LPS3_peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-15_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-16_NEG Age Group:Old | Treatment:LPS1_peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-16_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-17_NEG Age Group:Young | Treatment:Ctrl RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-17_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-18_NEG Age Group:Young | Treatment:peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-18_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-19_NEG Age Group:Young | Treatment:Ctrl RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-19_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-20_NEG Age Group:Young | Treatment:LPS3_peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-20_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-QC(I)#3_NEG Age Group:instrument quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-QC(I)#3_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-QC(S)#3_NEG Age Group:sample quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-QC(S)#3_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-21_NEG Age Group:Old | Treatment:Ctrl RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-21_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-22_NEG Age Group:Young | Treatment:peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-22_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-23_NEG Age Group:Old | Treatment:Ctrl RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-23_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-24_NEG Age Group:Young | Treatment:LPS3_peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-24_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-25_NEG Age Group:Young | Treatment:LPS3 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-25_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-26_NEG Age Group:Old | Treatment:LPS1 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-26_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-27_NEG Age Group:Old | Treatment:LPS1-peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-27_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-28_NEG Age Group:Old | Treatment:Ctrl RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-28_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-29_NEG Age Group:Old | Treatment:peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-29_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-30_NEG Age Group:Young | Treatment:Ctrl RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-30_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-QC(I)#4_NEG Age Group:instrument quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-QC(I)#4_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-QC(S)#4_NEG Age Group:sample quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-QC(S)#4_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-31_NEG Age Group:Young | Treatment:Ctrl RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-31_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-32_NEG Age Group:Old | Treatment:LPS1-peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-32_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-33_NEG Age Group:Young | Treatment:peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-33_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-34_NEG Age Group:Old | Treatment:Ctrl RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-34_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-35_NEG Age Group:Young | Treatment:LPS3_peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-35_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-36_NEG Age Group:Young | Treatment:LPS3 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-36_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-37_NEG Age Group:Old | Treatment:LPS1 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-37_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-38_NEG Age Group:Old | Treatment:Ctrl RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-38_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-39_NEG Age Group:Old | Treatment:LPS1-peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-39_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-40_NEG Age Group:Old | Treatment:LPS1 RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-40_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-41_NEG Age Group:Young | Treatment:peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-41_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-42_NEG Age Group:Young | Treatment:peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-42_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-43_NEG Age Group:Old | Treatment:peptide RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-43_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-QC(I)#5_NEG Age Group:instrument quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-QC(I)#5_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-QC(S)#5_NEG Age Group:sample quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-QC(S)#5_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-Blank0_NEG Age Group:blank | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-Blank0_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-Blank_NEG Age Group:blank | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-Blank_NEG.mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-Blank_NEG (2) Age Group:blank | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-Blank_NEG (2).mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-Blank_NEG (3) Age Group:blank | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-Blank_NEG (3).mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-Blank_NEG (4) Age Group:blank | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-Blank_NEG (4).mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-Blank_NEG (5) Age Group:blank | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-Blank_NEG (5).mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-Blank_NEG (6) Age Group:blank | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-Blank_NEG (6).mzML SUBJECT_SAMPLE_FACTORS - 2020-08-17_Zang-43_Box2Redo-Dummy_NEG Age Group:instrument quality control | Treatment:- RAW_FILE_NAME=2020-08-17_Zang-43_Box2Redo-Dummy_NEG.mzML #COLLECTION CO:COLLECTION_SUMMARY Wild-type (WT) C57BL/6 mice were used in this study. Endotoxemia was induced in CO:COLLECTION_SUMMARY young (10-week) and aged (24-week) male mice by lipopolysaccharide (LPS). Based CO:COLLECTION_SUMMARY on published results as well as observations in our laboratory, male and female CO:COLLECTION_SUMMARY mice showed significantly different susceptibility to systemic symptoms in CO:COLLECTION_SUMMARY sepsis models. Thus, male but not female mice were chosen for the experiments CO:COLLECTION_SUMMARY presented in this report. LPS was administered intraperitoneally (i.p.), and CO:COLLECTION_SUMMARY mice were weighed individually to determine the exact amount of LPS CO:COLLECTION_SUMMARY (MilliporeSigma, Burlington, MA; catalog number L3012) required to achieve the CO:COLLECTION_SUMMARY doses indicated in the figure legends. Sterile endotoxin-free PBS was used as a CO:COLLECTION_SUMMARY vehicle control in sham groups. In some experiments, Beclin-1-activating peptide CO:COLLECTION_SUMMARY (TB peptide), synthesized according to a published sequence24 by NonoPep CO:COLLECTION_SUMMARY (Shanghai, China), was administered i.p. at a dose of 16 mg/kg in 100μl of PBS CO:COLLECTION_SUMMARY 30 minutes post LPS-challenge. Heart tissue was harvested 18 hours post LPS CO:COLLECTION_SUMMARY challenge. CO:COLLECTION_PROTOCOL_FILENAME Zang_Protocol.docx CO:SAMPLE_TYPE Heart CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Endotoxemia was induced in young (10-week) and aged (24-week) male mice by TR:TREATMENT_SUMMARY lipopolysaccharide (LPS). Based on published results as well as observations in TR:TREATMENT_SUMMARY our laboratory, male and female mice showed significantly different TR:TREATMENT_SUMMARY susceptibility to systemic symptoms in sepsis models. Thus, male but not female TR:TREATMENT_SUMMARY mice were chosen for the experiments presented in this report. LPS was TR:TREATMENT_SUMMARY administered intraperitoneally (i.p.), and mice were weighed individually to TR:TREATMENT_SUMMARY determine the exact amount of LPS (MilliporeSigma, Burlington, MA; catalog TR:TREATMENT_SUMMARY number L3012) required to achieve the required doses. Sterile endotoxin-free PBS TR:TREATMENT_SUMMARY was used as a vehicle control in sham groups. Consistent with literature and as TR:TREATMENT_SUMMARY expected, we observed that older mice were more susceptible to the toxic effects TR:TREATMENT_SUMMARY induced by LPS. 24-month-old (aged) mice showed impaired cardiac function but TR:TREATMENT_SUMMARY were able to survive when receiving LPS challenged at 1mg/kg. However, greater TR:TREATMENT_SUMMARY fatality was observed when LPS dose was increased to 3 mg/kg. In 10-week-old TR:TREATMENT_SUMMARY (young adult) mice, 3 mg/kg LPS triggered heart dysfunction without impact on TR:TREATMENT_SUMMARY survival, whereases at 10 mg/kg, we observed significant LPS-induced fatality in TR:TREATMENT_SUMMARY the group. Due to the different sensitivities to LPS between the aged and young TR:TREATMENT_SUMMARY adult mice, we were not able to choose a universal dose of LPS to induce cardiac TR:TREATMENT_SUMMARY dysfunction and to perform follow up analysis in both groups. Therefore, we used TR:TREATMENT_SUMMARY the physiological function of the heart as a base for comparison in the studies TR:TREATMENT_SUMMARY performed in this report. Our previous research provided evidence that TR:TREATMENT_SUMMARY stimulating beclin-1 dependent autophagy improves cardiac performance during TR:TREATMENT_SUMMARY endotoxemia in young adult mice, and thus Beclin-1-activating peptide (TB TR:TREATMENT_SUMMARY peptide) holds a promising therapeutic potential for sepsis. In this report, we TR:TREATMENT_SUMMARY examined whether TB-peptide exerts a similar protective effect on aged animals TR:TREATMENT_SUMMARY under the same condition. In our experimental setting, sham or LPS challenge was TR:TREATMENT_SUMMARY administered to groups of 24-month-old and 10-week-old mice followed by TR:TREATMENT_SUMMARY treatment with TB-peptide, administered i.p. at a dose of 16 mg/kg in 100μl of TR:TREATMENT_SUMMARY PBS 30 minutes post LPS-challenge. Heart tissue was collected 18 hours post LPS TR:TREATMENT_SUMMARY challenge. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Sample preparation: aqueous metabolites were extracted using a methanol-based SP:SAMPLEPREP_SUMMARY protein precipitation method as described previously. Briefly, heart tissue SP:SAMPLEPREP_SUMMARY samples were homogenized in cold water using zirconium oxide beads, methanol was SP:SAMPLEPREP_SUMMARY added, and samples were vortexed and then stored for 30 minutes at -20˚C. SP:SAMPLEPREP_SUMMARY Afterwards, samples were first sonicated in an ice bath for 10 minutes, SP:SAMPLEPREP_SUMMARY centrifuged for 15 min at 18,000g and 4˚C, and then a fixed volume of SP:SAMPLEPREP_SUMMARY supernatant was collected from each sample. Lastly, recovered supernatants were SP:SAMPLEPREP_SUMMARY dried on a SpeedVac and reconstituted for LC-MS analysis. Protein pallets that SP:SAMPLEPREP_SUMMARY were left over from the sample prep were saved for BCA assay. (2) LC-MS SP:SAMPLEPREP_SUMMARY analysis: samples were analyzed on a duplex-LC-MS system composed of two SP:SAMPLEPREP_SUMMARY Shimadzu UPLC pumps, CTC Analytics PAL HTC-xt temperature-controlled SP:SAMPLEPREP_SUMMARY auto-sampler and AB Sciex 6500+ Triple Quadrupole MS equipped with ESI SP:SAMPLEPREP_SUMMARY ionization source. UPLC pumps were connected to the auto-sampler in parallel and SP:SAMPLEPREP_SUMMARY were able to perform two chromatography separations independently from each SP:SAMPLEPREP_SUMMARY other. Each sample was injected twice on two identical analytical columns SP:SAMPLEPREP_SUMMARY (Waters XBridge BEH Amide XP) performing separations in hydrophilic interaction SP:SAMPLEPREP_SUMMARY liquid chromatography (HILIC) mode. While one column was performing separation SP:SAMPLEPREP_SUMMARY and MS data acquisition in ESI(+) ionization mode, the other column was getting SP:SAMPLEPREP_SUMMARY equilibrated for sample injection, chromatography separation and MS data SP:SAMPLEPREP_SUMMARY acquisition in ESI(-) mode. Each chromatography separation was 18 minutes (total SP:SAMPLEPREP_SUMMARY analysis time per sample was 36 minutes). #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Shimadzu Nexera X2 CH:COLUMN_NAME Waters XBridge BEH Amide 150 x 2.1mm, 2.5 um. #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE Zang_Protocol.docx #MS MS:INSTRUMENT_NAME ABI Sciex 6500+ MS:INSTRUMENT_TYPE QTRAP MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS MS data acquisition was performed in multiple-reaction-monitoring (MRM) mode. MS:MS_COMMENTS The whole LC-MS system was controlled using AB Sciex Analyst 1.6.3 software. MS:MS_COMMENTS Measured MS peaks were integrated using AB Sciex MultiQuant 3.0.3 software. In MS:MS_COMMENTS addition to the study samples, two sets of quality control (QC) samples were MS:MS_COMMENTS used to monitor the assay performance as well as data reproducibility. One QC MS:MS_COMMENTS was a pooled human serum sample used to monitor system performance and the other MS:MS_COMMENTS QC was pooled study samples and this QC was used to monitor data MS:MS_COMMENTS reproducibility. Isotope labeled compounds were used to monitor sample MS:MS_COMMENTS preparation and injection. Highly reproducible MS data were generated, having an MS:MS_COMMENTS average coefficient of variances (CVs) among the metabolites of 5.6%. Data for MS:MS_COMMENTS each sample were normalized according to bicinchoninic acid (BCA)-based MS:MS_COMMENTS quantification of total protein count. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS count per second (CPS) MS_METABOLITE_DATA_START Samples 2020-08-17_Zang-43_Box2Redo-QC(I)#1_POS 2020-08-17_Zang-43_Box2Redo-QC(I)#2_POS 2020-08-17_Zang-43_Box2Redo-QC(I)#3_POS 2020-08-17_Zang-43_Box2Redo-QC(I)#4_POS 2020-08-17_Zang-43_Box2Redo-QC(I)#5_POS 2020-08-17_Zang-43_Box2Redo-QC(S)#1_POS 2020-08-17_Zang-43_Box2Redo-QC(S)#2_POS 2020-08-17_Zang-43_Box2Redo-QC(S)#3_POS 2020-08-17_Zang-43_Box2Redo-QC(S)#4_POS 2020-08-17_Zang-43_Box2Redo-QC(S)#5_POS 2020-08-17_Zang-43_Box2Redo-1_POS 2020-08-17_Zang-43_Box2Redo-2_POS 2020-08-17_Zang-43_Box2Redo-3_POS 2020-08-17_Zang-43_Box2Redo-4_POS 2020-08-17_Zang-43_Box2Redo-5_POS 2020-08-17_Zang-43_Box2Redo-6_POS 2020-08-17_Zang-43_Box2Redo-7_POS 2020-08-17_Zang-43_Box2Redo-8_POS 2020-08-17_Zang-43_Box2Redo-9_POS 2020-08-17_Zang-43_Box2Redo-10_POS 2020-08-17_Zang-43_Box2Redo-11_POS 2020-08-17_Zang-43_Box2Redo-12_POS 2020-08-17_Zang-43_Box2Redo-13_POS 2020-08-17_Zang-43_Box2Redo-14_POS 2020-08-17_Zang-43_Box2Redo-15_POS 2020-08-17_Zang-43_Box2Redo-16_POS 2020-08-17_Zang-43_Box2Redo-17_POS 2020-08-17_Zang-43_Box2Redo-18_POS 2020-08-17_Zang-43_Box2Redo-19_POS 2020-08-17_Zang-43_Box2Redo-20_POS 2020-08-17_Zang-43_Box2Redo-21_POS 2020-08-17_Zang-43_Box2Redo-22_POS 2020-08-17_Zang-43_Box2Redo-23_POS 2020-08-17_Zang-43_Box2Redo-24_POS 2020-08-17_Zang-43_Box2Redo-25_POS 2020-08-17_Zang-43_Box2Redo-26_POS 2020-08-17_Zang-43_Box2Redo-27_POS 2020-08-17_Zang-43_Box2Redo-28_POS 2020-08-17_Zang-43_Box2Redo-29_POS 2020-08-17_Zang-43_Box2Redo-30_POS 2020-08-17_Zang-43_Box2Redo-31_POS 2020-08-17_Zang-43_Box2Redo-32_POS 2020-08-17_Zang-43_Box2Redo-33_POS 2020-08-17_Zang-43_Box2Redo-34_POS 2020-08-17_Zang-43_Box2Redo-35_POS 2020-08-17_Zang-43_Box2Redo-36_POS 2020-08-17_Zang-43_Box2Redo-37_POS 2020-08-17_Zang-43_Box2Redo-38_POS 2020-08-17_Zang-43_Box2Redo-39_POS 2020-08-17_Zang-43_Box2Redo-40_POS 2020-08-17_Zang-43_Box2Redo-41_POS 2020-08-17_Zang-43_Box2Redo-42_POS 2020-08-17_Zang-43_Box2Redo-43_POS 2020-08-17_Zang-43_Box2Redo-Blank0_POS Factors Age Group:instrument quality control | Treatment:- Age Group:instrument quality control | Treatment:- Age Group:instrument quality control | Treatment:- Age Group:instrument quality control | Treatment:- Age Group:instrument quality control | Treatment:- Age Group:sample quality control | Treatment:- Age Group:sample quality control | Treatment:- Age Group:sample quality control | Treatment:- Age Group:sample quality control | Treatment:- Age Group:sample quality control | Treatment:- Age Group:Old | Treatment:LPS1 Age Group:Young | Treatment:peptide Age Group:Old | Treatment:peptide Age Group:Young | Treatment:LPS3 Age Group:Young | Treatment:Ctrl Age Group:Young | Treatment:LPS3 Age Group:Old | Treatment:LPS1 Age Group:Old | Treatment:peptide Age Group:Young | Treatment:Ctrl Age Group:Old | Treatment:LPS1-peptide Age Group:Young | Treatment:LPS3 Age Group:Young | Treatment:LPS3_peptide Age Group:Young | Treatment:LPS3_peptide Age Group:Young | Treatment:LPS3 Age Group:Young | Treatment:LPS3_peptide Age Group:Old | Treatment:LPS1_peptide Age Group:Young | Treatment:Ctrl Age Group:Young | Treatment:peptide Age Group:Young | Treatment:Ctrl Age Group:Young | Treatment:LPS3_peptide Age Group:Old | Treatment:Ctrl Age Group:Young | Treatment:peptide Age Group:Old | Treatment:Ctrl Age Group:Young | Treatment:LPS3_peptide Age Group:Young | Treatment:LPS3 Age Group:Old | Treatment:LPS1 Age Group:Old | Treatment:LPS1-peptide Age Group:Old | Treatment:Ctrl Age Group:Old | Treatment:peptide Age Group:Young | Treatment:Ctrl Age Group:Young | Treatment:Ctrl Age Group:Old | Treatment:LPS1-peptide Age Group:Young | Treatment:peptide Age Group:Old | Treatment:Ctrl Age Group:Young | Treatment:LPS3_peptide Age Group:Young | Treatment:LPS3 Age Group:Old | Treatment:LPS1 Age Group:Old | Treatment:Ctrl Age Group:Old | Treatment:LPS1-peptide Age Group:Old | Treatment:LPS1 Age Group:Young | Treatment:peptide Age Group:Young | Treatment:peptide Age Group:Old | Treatment:peptide Age Group:- | Treatment:- Trimethylamine (TMA) N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Ethanolamine 55018.3953 54202.81844 51515.19613 40903.36836 52962.37643 41622.72629 40710.15292 48587.89733 47462.59945 33503.08936 55220.87936 28195.98032 26343.64779 80689.65351 62069.7176 65322.32491 35585.39538 40741.16745 33464.87841 33057.75802 49065.53779 45116.14357 75408.24622 78863.34955 38794.272 55633.51072 42171.55302 56234.02228 43780.16683 27080.37651 31205.07499 34476.68699 43392.41723 45426.08957 44901.04831 50630.40139 94445.93405 32179.5819 33078.86117 31634.8201 32285.82539 94703.39016 40552.45307 46974.0984 61470.24165 48127.66816 34763.33123 31904.00626 75130.21553 41450.888 53813.84583 20590.61975 37413.96743 N/A Aminoacetone N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 1-Methylguanidine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Glycine 339969.824 300690.3127 314052.9594 333144.6023 303962.5923 123627.0587 123320.765 104224.8776 116606.215 118766.2057 114999.6627 118293.2925 92867.55803 101676.0386 118029.884 117508.6739 100069.3244 175342.0969 105601.7115 83078.0666 127097.9042 111856.7305 127513.7494 96903.23136 82407.62088 127633.2469 182726.941 142723.1132 146138.6603 89982.08211 128782.6703 134108.3244 183963.7459 106639.3265 73334.77663 131555.1678 290389.1487 116579.4692 187594.0344 99270.44331 83264.64749 155521.4924 158119.3971 155214.0103 136645.948 164797.0739 74123.67294 163110.5988 193577.1277 97916.06932 149833.6176 89567.0762 96871.24812 N/A Trimethylamine-N-Oxide (TMAO) 446101.1316 499295.8991 452574.7495 427540.9639 379373.5782 275084.3954 281167.8269 291336.9961 273980.6457 229757.1258 141972.5077 293796.2266 6509.16809 112793.5647 1045086.529 290280.0696 92550.47462 28894.56529 665322.6205 172474.4759 584647.6974 158705.5053 100873.5371 122512.8354 30917.38417 274185.9889 376148.0723 889974.9262 931774.5825 366656.0136 454369.9787 614349.9012 96977.2053 252500.2249 126300.5721 614901.6216 482928.8881 165758.22 211880.6194 132605.7961 631245.5869 306420.3196 410471.9612 275245.8079 175706.6154 667236.3278 126044.8728 90114.60729 141092.6382 135212.8935 66739.89678 192079.2269 964131.424 N/A 3C13-Glycine 150273.4398 156108.9803 121843.8286 148991.6633 137632.9395 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Putrescine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A betaAlanine 66202.9218 69152.45688 61251.38404 70084.59481 71363.49566 48484.70966 48107.54793 54847.39014 51053.36961 43667.11727 47121.71889 44953.27859 11092.16258 85367.00882 41382.73702 84215.34052 19184.90198 22005.50861 46538.04989 32801.79017 71497.63254 48249.12912 46876.41 101707.0304 40422.89843 42163.28686 66504.79906 43532.43382 67126.90784 38879.25237 36551.4415 46275.25748 44307.39917 34979.64934 73845.6924 56526.39252 222039.5174 16083.24568 52886.86058 47683.67852 65763.55068 81576.29271 55394.63316 46908.16632 65109.12364 85151.88376 32865.84453 21693.56314 65576.19436 59414.32513 52185.20673 39400.91234 50152.80152 N/A Alanine 6343055.929 6510007.973 6153284.116 7095345.848 4745491.095 8886331.506 7967771.118 7507364.83 7122583.551 6927593.568 9552035.809 7251134.149 6459229.643 8813300.54 6114149.086 7633650.809 7141088.206 8169959.198 6332221.205 6906395.311 7105907.881 6166996 8322908.568 8191426.651 6622918.812 7664769.196 10439656.86 7828856.282 9022134.521 5580064.027 12217273.62 10285807.81 11692186.42 7339912.141 6731789.665 8249688.22 11354665.88 8757165.396 13814342.63 8054044.559 5824590.095 9197566.866 9059598.952 9975194.248 9128919.272 7492900.46 7256238.453 7998101.766 6601039.742 7546435.04 9688729.809 5365639.267 6741085.492 N/A Sarcosine 37341.66897 36486.76118 34255.81074 37311.14843 32203.78653 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 4C13-Alanine 2521648.724 2626177.835 2295698.401 2350620.579 1995897.555 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Betaine Aldehyde N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Cadaverine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 3-Aminoisobutyrate 43209.46962 45069.6796 44791.38392 42188.29181 32781.79513 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Choline 27339988.04 24307560.07 25290233.1 26385336.47 22513585.69 24968887.27 22336814.98 23815435.18 21929813.64 19343053.82 21615206.69 17717372.21 16930482.75 24036051.72 33692799.31 25432799.53 16198379 23820827.67 22261628.63 14854773.86 22265269.64 25981094.93 28422774.34 22746751.32 17364535.82 17803270.62 24618971.76 28065373.54 26187027.65 17845924.93 29944177.49 24294641.5 24385919.83 26416959.12 17354701.01 23359344.26 38195830.86 24314214.27 23927880 21598407.54 23259473.8 22041418.99 28028089.49 29006582.37 27745814.67 19732479.05 11794367.51 25492462.82 19964109.47 14813743.71 27289589.86 16134069.45 14292685.25 N/A Dimethylglycine 218055.5716 221055.0194 202270.6227 220524.4077 228277.7705 94215.30639 88553.98016 76168.84584 82821.28281 83021.04115 146119.9495 52599.79567 50351.19136 118595.0534 29342.54575 97405.40908 68534.45276 65474.60308 32228.05378 76685.9955 120328.1862 64353.55896 102666.1152 104562.9108 42495.01695 220453.6542 57249.88741 53874.48919 40405.42743 38881.93051 124454.4867 45978.12717 66325.87592 34220.70441 102898.1329 213505.1274 269542.3008 56804.72896 98401.39205 69267.5604 45109.82689 179962.2547 52272.63225 169753.3406 68880.27209 91295.88562 109859.8533 42649.35352 145027.1347 162587.4961 51672.66467 33161.78056 161909.9776 N/A L-2-Aminobutyric Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 2-Aminoisobutyric Acid N/A N/A N/A N/A N/A 142203.3879 142368.6714 143418.6729 139193.0427 129177.0757 199147.2931 137058.7066 263040.8354 95895.88716 148985.1838 96018.75673 147313.1396 345925.2202 104632.0252 124965.0796 54280.88605 129322.4847 127973.2208 79729.23002 36461.43188 162782.9261 82437.79214 54873.00722 155979.5786 66016.4559 197318.8023 69234.18982 335350.2777 85392.36755 51728.23668 234076.5669 237133.4616 144766.9693 257536.1099 101468.3242 99003.64643 217435.0526 122265.4626 156086.3674 70260.92747 106752.3582 147358.345 229216.2557 119124.0094 75649.919 61014.23142 73691.93377 132735.9619 N/A 2C13-Choline 38027711.89 36055470.42 36213423.16 37743277.17 33418213.6 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Serine 6145712.44 6176078.218 6263942.637 6291151.084 5316727.088 2211545.16 2182385.213 2121458.409 1985814.103 1806170.227 1809851.584 3436283.714 2181235.347 1215569.457 2308004.451 1337872.163 1735627.037 2978800.212 2049837.475 1273948.088 1240265.472 2132096.839 3045172.669 1223476.245 1796311.126 2713624.399 3710844.897 3376858.789 2992325.688 1136330.276 4005564.177 3201193.115 3465655.156 1793051.646 815925.7279 1601688.382 3999017.073 2354747.847 5682929.906 2151515.831 2288931.958 2632910.918 3460440.662 2873038.63 2351540.345 1163122.042 1226131.97 3253177.965 1850480.46 1231508.454 3548042.91 1757670.673 1243159.75 N/A 4C13-Serine 2609040.08 2459047.573 2082497.188 2277411.831 2503164.232 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Hypotaurine 63607.29647 69965.99135 55644.23683 64790.52513 50646.19771 768290.8747 738298.1551 547190.4108 751983.4058 632190.7904 734444.8618 721296.2916 322446.004 1212496.04 827807.3867 907539.6027 466190.0076 535527.8892 581159.905 574251.4966 782223.0605 695832.7054 1400458.33 889200.2673 454044.2319 1211260.519 1007249.683 931150.5291 509271.6665 443155.7289 490225.3925 650726.2181 637625.6907 562555.1909 811655.6143 649061.647 2800553.208 496019.7181 770935.811 686896.4118 490408.4323 1118634.262 779114.5173 651851.8397 843098.0692 714128.9414 403428.8317 488001.7318 483278.3015 340300.5712 1000546.983 415747.6372 421269.7078 N/A Cytosine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Histamine N/A N/A N/A N/A N/A 466490.4018 363565.1987 363838.8462 369106.0154 345257.0959 324277.478 94278.02348 52269.95102 343770.9861 828226.8024 274014.9351 512691.2324 437541.4643 376545.2228 245215.4691 380775.9014 246088.3856 293250.8148 161613.8479 129453.9134 287593.9247 287638.6293 707614.414 603207.8103 707696.9317 993267.1254 233513.5799 523431.6132 797465.7448 177309.0265 524524.7587 980771.6459 226271.3284 198704.3935 127667.1566 197718.9741 668629.5096 579221.2456 168592.2127 265972.6436 531992.9504 156354.2295 576847.4718 3287188.281 373867.1484 473551.4254 198135.9802 387085.3117 N/A Creatinine 7742019.641 7647114.628 8098331.195 8350071.267 7129730.791 615017.2737 590033.7737 627286.2121 667359.6037 703551.2565 808105.633 451634.8131 282204.1843 739015.2433 349925.9491 545126.3848 679574.3648 514960.9097 267728.1785 718682.7844 585937.5002 446288.6578 601471.414 664053.1759 380904.386 1457337.515 676101.462 599946.9038 421075.3407 379779.4478 816632.7578 675128.5846 1004642.769 401047.0618 701349.1879 1308336.545 1346055.101 600684.1875 1668817.149 668607.9593 585746.2872 1971675.112 719502.5565 998519.2377 744529.8454 730388.4937 916217.9276 873023.8944 1504456.422 1034771.112 878340.956 388354.6437 1964540.139 N/A 5,6-Dihydrouracil 503206.4632 500775.1428 506154.6072 555891.9274 474348.7735 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Proline 9084710.442 7783489.069 7754269.51 7398620.181 6287647.893 2226710.343 1851662.037 1737505.086 1826394.446 1891902.65 3092066.939 2181083.082 1562144.104 1702849.668 1510411.19 1276280.226 1470443.24 1979506.905 1527012.53 1374156.885 1266813.548 1707402.418 2404566.766 1492182.301 1234153.662 3442844.104 1984047.162 2368547.42 2448715.628 1055335.979 2837474.733 2303228.571 2279087.243 1362631.223 1004313.177 1739929.778 4438438.655 1541041.176 4544224.517 1841612.194 1279103.864 2810722.921 2199683.297 2213177.868 1934644.677 1407755.232 1140608.423 1637602.854 2291026.121 1145416.461 1753178.485 1165697.417 1299172.237 N/A d3-Creatinine 13327241.24 6979698.267 13446806.82 13956901.06 11855265.92 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 5-Aminovaleric Acid 83018.0428 80438.36005 86574.15002 87011.26987 83790.19028 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Betaine 81226162.67 80396890.73 87513476.35 86259402.22 84780395.51 96069485.15 83788493.66 95281107.36 91072223.62 84164305.2 117712495.1 76376413.03 72259801.1 85182789.09 100457131.9 86789330.34 74102377.39 74483264.16 84025622.22 75094287.95 74024125.99 96776727.02 75265698.63 104568280.4 61856428.32 91094944.61 77157177.01 75800729.08 64732885.78 75952801.98 86233449.38 66677266.06 86652223.47 53896091.2 81888262.23 73426588.2 125695879.8 75402867.17 88711414.51 71090382.65 77350920.05 80825581.49 81182571.61 83098237.78 65962609.28 58332012.78 63728376.87 81117939.16 69037960.89 57697801.86 78676272.55 56718839.94 66785693.1 N/A Valine 1715180.954 1310633.26 1342250.354 1560141.243 1285286.594 652725.3714 556898.5738 509233.5093 574111.939 491942.9083 820003.5847 433254.1917 463951.1371 610538.429 389730.0496 628177.2199 535759.6309 584504.3825 335892.4709 550797.6193 663110.6711 544309.674 592813.4197 684599.0722 379336.4172 432877.2715 340939.9588 334986.8603 454790.8355 455870.9898 1044001.185 451374.8781 746736.5456 388623.8692 410281.5293 592904.1874 1681077.71 511441.7779 663531.7893 420211.5863 480598.7803 771685.3428 521810.2881 625837.9936 532537.6619 463857.6395 503571.1259 610556.1024 537783.9498 417828.9256 592068.2805 265083.687 525562.1986 N/A Indole 3328.736789 3129.262043 3621.424608 3622.173502 3538.182372 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Threonine 5535109.408 5661449.943 5175372.153 5966915.481 5488266.329 2660003.277 2836728.14 2451650.383 2656227.926 2180306.52 2081178.804 2352811.259 1969622.058 2609789.637 2420965.644 2280627.096 1631661.962 3536198.957 1665847.763 1629159.037 2386538.206 2889327.74 3723562.088 1763450.867 2270691.982 2932411.27 2960004.653 3121739.554 2028680.236 1194835.787 6947199.381 2844224.74 3204842.328 2222017.208 1794449.258 1906889.7 4417439.989 2286336.078 3949351.565 1935823.889 1886490.787 3976363.734 2907820.763 2271212.036 3461447.611 1908023.978 1342383.292 2815226.477 3092185.672 1493047.984 3343786.198 1433130.46 2135875.65 N/A Cysteine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 6C13-Proline 5968541.828 4748264.732 4640962.574 4800197.231 4549407.954 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Niacinamide 41976.14617 38820.52753 37839.73935 43273.73658 40631.33107 22483587.68 20461753.77 21784050.71 21212925.05 19519026.84 21101517.52 21385657.53 16761647.19 28198594.69 20361753.89 24677133.07 17947798.06 24603780.61 15872685.38 17370862.33 21444630.82 21378713.15 24479458.02 23424059.18 17629945.26 26653335.76 31268458.13 25568847.03 18967014.21 14872510.24 25884977.47 27009099.88 28818691.36 18538913.02 18073186.09 23443915.27 28543903.27 21523339.37 29834755.07 21090760.51 19545545.87 26361978.4 26030842.04 24192125.73 27523376.07 18555373.24 16423499.47 24406131.44 15362859.55 18893966.23 29198076.52 13013268.47 14870072.92 N/A 6C13-Valine 674602.5271 597991.5694 558157.0113 623444.9089 523451.4726 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 5C13-Threonine 2532609.631 2446038.86 2635138.3 2794842.587 2198636.447 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Taurine 1562263.366 1585211.989 1499479.384 1280590.757 1387679.723 53984825 44928035.31 51415754.89 49265975.88 40970793.42 51089920.84 53569261.76 36276570.91 60366921.67 41701130.01 53309458.59 44704899.61 51656589.53 38378464.18 43137946.25 54052436.5 53960876.68 54778062.63 50577086.98 37794377.72 50979864.91 56535579.04 56388742.71 44421476.35 42947879.16 52340402.86 54413147.72 61132906.84 49475939.87 43820448.22 56807223.68 56728700.81 48757765.76 64900617.94 45975143.52 41990959.96 53158488.24 55805091.96 51054536.89 52259229.35 44879422.62 40220619.61 48962840.98 40636158.13 48603697.37 57376461.93 34354912.07 48472876.57 66131.42111 1-Methylhistamine N/A N/A N/A N/A N/A 23520.38138 21192.11938 30959.36346 17981.78393 26375.55176 38641.55365 12248.83159 13054.98417 33408.33281 18898.22903 30051.3917 31758.24606 43126.63433 18348.50343 27545.88281 19365.83253 20568.25938 29369.74322 17585.40673 12668.53111 26497.18817 14854.41796 22755.22166 14510.626 15069.20882 32343.98629 19381.81629 37833.46163 16417.13249 16639.2428 34173.85878 45102.13912 34205.83838 30674.4819 17851.88025 17003.05395 36767.74512 26016.02695 18916.49607 21996.24956 27882.91623 18518.31184 32884.71544 46172.63891 25526.18999 22907.83861 14619.15384 19697.13198 N/A Imidazoleacetic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 5,6-Dihydrothymine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Pyroglutamic Acid 811831.6237 885293.7455 819478.3304 809390.6986 762183.781 196168.026 180762.8741 180771.5745 216114.4418 205311.1662 201118.8941 138060.1706 219379.3223 250485.8711 180117.6333 152313.5309 179060.4736 432100.5239 110469.9682 184212.5982 139435.5866 176082.0729 227940.3481 202090.5005 114879.3633 296844.7633 134130.0141 257024.0384 150228.5728 80946.20301 367330.9284 220212.0857 310871.0874 110738.6272 152578.4328 297422.6289 287155.3352 198010.1004 298687.4386 200466.6612 158233.4393 374415.7423 249886.3648 398150.6402 272668.8789 148768.5947 162704.5707 268458.5277 226704.7643 197117.0994 226616.461 138693.7039 172391.412 N/A Pipecolate 443585.2293 474710.0366 417387.7167 464757.1364 394744.8866 315356.6314 277751.2674 256042.7635 288393.5719 271609.2679 300827.9999 800598.6591 162326.1493 533403.3846 397662.8329 439036.7851 388021.1285 171796.5121 146970.724 181439.029 382344.4442 298259.2582 425127.0713 351591.5229 231372.1172 593641.7221 500060.1257 517498.0969 141346.8919 292926.2045 201895.5551 543303.1698 163153.361 379712.7469 324183.9214 317370.6708 1162846.661 103065.7581 201338.4127 483149.9138 448884.2715 219413.2912 654940.1947 127278.0413 627465.4927 387427.1708 163954.7586 129793.0197 506730.0918 395287.8857 609693.0992 328491.3485 315588.5312 N/A Agmatine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N-Acetylputrescine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Creatine 9129262.587 10905916.34 9277664.286 9177855.613 7242027.034 175769850.9 179286834.4 132183716.8 168347638.7 172773129.7 198151986.7 187001355.7 144740614.8 209656286.7 150912014.9 204985407 145692541.7 191282929.8 115007418.7 166847364.6 163788315 179423285.2 182543851.2 202297321.7 158571747.1 200551626 197960273.4 154397624.3 128306225.2 137082000.6 212241228.7 191398803.3 243076283.3 142134989.2 194854857 180621725.9 164938652.5 209942615.7 204037836.6 192563527.3 168996415.5 202473270.8 193935959.6 222883683.4 195887422 170971018.5 165082353.3 190523819.9 139819414.1 182440279.3 203752580.5 136991354 170109631.5 321648.7014 Hydroxyproline 1651512.08 1776599.256 1666679.301 1688988.503 1616183.055 3763340.57 3218013.368 3177182.324 3332115.816 2936755.47 3124214.781 3445497.059 2488111.291 3277824.883 3056301.232 3226747.614 2703642.073 2827384.994 2615606.052 2960394.449 3581810.286 2587464.258 3080263.312 2768662.986 2512072.237 3244820.575 4264890.179 3307791.562 3746948.966 2427911.668 3593830.826 3463242.851 4505680.987 2769791.211 2659579.264 2945452.03 3260199.145 3073209.576 3240445.208 3452435.27 3180337.975 3765470.981 3504683.701 3921613.72 3355870.247 2966915.254 2993146.699 3116738.577 2349935.017 2974487.717 4139763.91 2349519.389 2940456.968 N/A Aminolevulinate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Leucine /D-Norleucine 19268885.78 19183522.22 18017120.02 20330931.28 16197956.43 4370416.005 3956195.518 4164894.116 3873868.62 3609007.095 5725584.854 3338050.674 3479267.371 3671731.567 3675971.267 4762565.239 3188222.91 4263110.391 2600209.702 3444479.928 3801965.013 3413900.844 3598024.865 4234960.545 2352228.533 3290660.603 3749162.957 3599862.182 4258829.326 3031787.953 7069218.174 3555499.09 5513881.361 2826248.385 2360536.847 5452615.24 12977093.39 3819953.014 6243369.73 2976068.926 2785477.471 5910951.587 4401457.816 4885794.753 3915888.437 3674023.856 2678684.447 5127869.143 4277647.22 2937053.771 3408847.506 1898091.798 3221257.331 N/A iso-Leucine /allo-isoLeucine 3376572.794 3205276.033 3063750.417 3197855.32 3013690.351 436179.354 437673.931 425464.4798 443224.7722 385393.4352 635384.2633 329299.9715 438456.6536 381084.7873 532460.6355 460147.7306 429824.234 521247.0215 306294.7702 377924.3688 393083.2496 481563.1384 435301.1244 420092.8349 377934.7686 335298.1373 349368.0327 322810.5222 437452.8521 396475.4249 869341.6954 382598.3182 654999.133 369190.5052 292486.5448 595550.3911 1162023.752 398958.1585 646211.0142 315700 358629.5288 554102.7592 441627.1032 549680.8854 475903.6344 360578.9383 294759.7586 477736.054 500212.212 352580.4119 354323.7343 279587.9588 431105.5329 N/A Ornithine 6876419.568 6567837.671 6531916.838 8240750.687 7280577.141 569674.453 527960.2139 544531.1247 569243.9295 468816.9255 446337.2082 348808.2054 334233.3855 218944.2014 336692.0483 231941.0003 232445.8832 358799.365 260084.0162 350073.0197 261420.5336 270320.0919 365023.7922 197570.6245 242288.8867 288646.4098 401556.6289 393179.7141 310420.3773 198612.1805 549675.0576 342564.3208 381023.5266 277998.4797 238626.1995 351025.2733 4414916.298 441452.3482 588077.7874 279386.298 294001.6731 500306.6627 424224.1897 490277.0472 328691.5502 213435.1314 292243.5932 390421.9059 465196.6515 309287.3444 327360.0809 259072.2318 384658.0273 N/A Asparagine 1157982.897 1003161.325 1225011.694 1229871.189 1049226.198 545099.5041 532988.5656 575435.7448 622199.9168 624685.1544 375877.4603 687642.7567 456976.5566 368433.2793 670153.8215 414211.9866 402131.1312 787771.4378 596322.0437 320068.0692 395547.3861 778819.9877 1032450.816 360357.6851 682911.8925 602447.7242 829512.8818 867507.2814 780073.2631 322349.9466 722058.3609 891963.7682 964122.3275 683651.5874 314073.4817 338668.938 1057545.691 714010.3273 1056619.07 645319.015 579143.0897 716019.4283 820144.3252 835209.0962 888407.5381 381001.663 290297.3321 615014.9172 558545.0346 294496.2327 930884.4859 432408.5212 360158.9377 N/A Aspartic Acid 2413162.978 2611441.143 2519496.737 3006402.989 2836912.296 4824033.384 4766006.637 5115046.95 5049886.03 4263296.338 2602885.271 3387123.127 3448399.619 4128985.711 7281200.2 4859744.202 3381212.385 4256138.009 5399912.306 2946192.145 5008385.85 5216050.582 4747828.162 4956786.84 5197255.675 3467364.895 6356484.15 6670973.646 7743612.477 4523739.546 5774562.205 8966790.042 6313965.599 7011688.79 4078540.572 2934696.373 4365621.668 7369450.819 7394612.727 6406311.076 9374267.227 3069400.423 5658194.802 5372230.898 7416055.531 5336350.344 2794915.039 5939016.232 3715384.989 3278434.585 11053837.36 5857232.872 4298385.266 N/A Homocysteine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A S-Methylcysteine 803123.9888 635198.4679 791099.715 665955.1671 705440.4953 236386.3572 219187.1086 168445.0482 230223.9398 218169.0644 319686.0911 202347.5434 184506.406 194951.9813 184537.0463 166984.4377 169573.525 217687.5054 191035.75 167070.4244 136144.2793 211811.918 221474.0184 149727.5972 165056.1557 209983.3852 235879.7065 224617.5497 235605.0606 132588.9099 206212.9113 230151.8916 249830.3301 187972.8164 141405.0471 208777.4736 456238.2265 197978.0832 234116.3445 202205.8767 161319.5833 339049.7483 240171.8464 291395.5671 186271.9664 172217.2551 147414.5051 196936.6167 285770.284 144104.5965 255323.0733 160990.5831 149272.8681 N/A 1-Methylnicotinamide 168207.598 160123.2598 147411.1764 159660.0209 131219.3778 248284.14 210892.2763 227371.2797 222424.946 211424.9385 509158.8257 115834.3853 98526.26192 253910.2092 221880.0007 343474.2647 241023.7736 209849.0636 169543.8496 229997.7472 293993.8465 109610.4178 110585.7993 255746.7919 49208.40942 160072.4173 175056.2108 218218.9352 178753.5374 296695.897 415608.3959 160726.2916 222464.3888 99243.1753 209784.8607 450069.045 764146.3453 178193.6193 214134.5197 161986.7108 104310.5488 486893.0466 241609.1067 281935.6425 103491.462 304383.1647 218398.5687 290046.722 411409.0939 173215.834 187544.6858 111340.3168 146180.1884 N/A Tyramine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 4-Aminobenzoic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Trigonelline 1986358.669 1714342.464 1642254.286 1700051.977 1658844.996 236346.7732 202705.3745 272459.7449 218762.6106 174713.0653 466134.1966 379790.1898 132029.8534 251926.6559 337307.9913 340563.9555 146728.6545 161168.447 234590.5414 99044.68382 206391.6064 89272.77532 118967.487 188918.5819 69974.09895 330324.1104 390466.3075 411296.0173 309671.0154 119178.8079 223536.9688 407836.6086 223918.6087 79558.45406 171791.5912 257329.9428 664109.3225 172667.9481 705052.0436 328196.6104 338328.9023 241539.6315 366882.9784 378817.2986 162767.3462 279423.3575 131821.9857 245105.3646 598106.8115 271596.6705 351444.2024 195442.8097 287848.2666 N/A 5C13-Aspartic Acid 2980294.669 3446953.061 3182645.054 3663039.01 3194090.229 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 6C13-Asparagine 2932378.736 3009995.321 2878098.141 2955119.951 3024200.195 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 7C13-Leucine 17303091.23 16494363.06 17607752.26 17828070.62 15548294.35 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 7C13-iso-Leucine 1427172.68 1438169.277 1313229.318 1577356.74 1310629.938 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 1-Methylimidazole Acetate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Imidazole Propionate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Spermidine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 4-Guanidinobutanoate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Acetylcholine N/A N/A N/A N/A N/A 1771970.848 1601893.037 1578418.178 1606103.664 1490293.326 1771351.788 963578.4654 536855.8545 894126.5626 2218327.901 2873758.57 1132585.366 2165426.455 920853.5355 2027295.72 1397178.662 2369299.387 1066227.068 1252030.318 1248233.178 1650214.154 2569884.451 1934023.53 2313605.745 1569224.236 1717534.398 1663851.85 3857997.145 3403203.362 842639.6802 2394062.196 1529308.324 961125.5076 1050478.142 2646438.533 861125.6243 1158435.022 1364900.757 1198283.859 2278140.815 1380827.034 567332.4059 4800941.062 1742807.336 1722380.952 2252318.683 1329575.005 1361988.701 N/A Glutamine 40868294.16 37156837.25 33752411.9 39330946.2 34164454.82 82352524.52 77168308.08 57249369.67 81693734.62 70456343.13 69983808.88 79449799 57965776.58 91354965.41 43159225.6 83683185.72 49031252.28 92201530.12 44520657.75 62268751.69 78680237.68 89422339.44 133022776.4 79440934.05 85973174.38 115007724.1 97112965.12 80224835.11 63190799.49 42706669.2 117208263.8 64725155.85 118323424.6 59792449.9 67627603.11 64473457.94 90879814.25 60323980.13 95251882.13 57247041.08 62234606.14 158215540 82265475.38 93787649.65 95145584.12 71968215.61 53698540.54 73378895.22 67381827.15 61400381.53 82842376.43 44442454.12 76478502.46 N/A Lysine 22592492.31 23760332.23 21488354 24406087.72 21209324.66 7984916.638 6755985.675 7630402.085 7686561.62 6415208.113 7915078.077 7307100.19 6722424 6255372.324 7844118.953 5476875.209 4615118.834 7565312.963 5359580.151 4480333.673 5667438.622 9404010.162 12645955.79 4776283.902 7777525.027 6823630.7 8579983.788 10659011.42 7496944.059 3521777.765 18096536.47 6747854.402 10756159.98 5825698.487 4280582.873 4827973.4 14492258.75 5759427.052 7614687.61 6619244.253 7122819.971 15990967 9061247.15 7263081.68 13282646.68 5359521.082 4547144.316 6231500.449 6803113.124 4503234.542 8864217.066 4945688.364 5315196.163 271020.4923 Deoxycarnitine 100905.3853 92092.44057 101841.7689 103708.9169 81057.84448 158706.5462 160377.7227 134327.6905 165080.4375 106342.6167 165704.2986 173745.9324 92443.88574 169744.1834 141116.7635 151155.365 90123.9386 201579.8552 112557.567 144809.8075 134813.8238 197208.7037 291816.9685 154160.9012 188915.8497 179813.1494 226609.8041 196037.9703 106980.3933 64061.35108 136603.1695 163276.6108 169030.3244 168199.0782 125247.3834 191577.9232 221653.6457 135453.249 269412.2474 120257.272 138158.5758 247255.8421 147659.5683 273062.7598 280847.9576 98683.78623 115859.4072 148271.5986 194293.4477 120392.1016 225236.5701 82637.08948 168536.1911 N/A Glutamic acid 21520103.82 21057927.01 21537672.36 20989315 18283508.61 46792265.93 50475929.25 39408451.04 43437041.02 38693765.87 25321237.7 48628679.95 32878940.27 45732558.39 51424573.66 52190889.07 26483187.91 46958125.07 45895052.47 24897409.49 50466428.96 53254905.06 63376144.5 39852378.81 38874468.15 38630462.74 72620501.72 65404027.39 55737763.82 31450139.26 60960915.63 61543074.3 59197520.61 40069483.18 40395882.76 38845434.3 52135170.4 53652921.67 56281238.78 49425777.68 47895143.14 36834729.1 64515525.65 49826272.09 56038567.63 44067751.67 28963470.05 65102607.14 33566749.03 30244914.82 75741438.82 37998962.83 32598311.39 381437.7861 Methionine 628087.4055 594961.3818 581338.7578 725239.7976 544590.5454 356544.9234 309374.4696 346135.7219 352106.7546 303642.2736 337966.7065 625109.8321 262987.5551 192683.6348 380768.1366 206651.2968 224332.1551 434917.1966 376461.0996 154880.7059 170702.1167 312420.2107 424370.396 150081.455 203427.3799 333312.4716 692493.2099 729526.2736 529962.0993 135642.8418 431472.2946 640124.2418 441996.1467 247146.0511 157715.815 261159.6636 818119.9139 326989.0202 639698.0271 457400.5069 351494.9956 385381.3613 633339.9777 385179.0628 329010.563 166324.4342 127456.4116 517357.9889 365919.3754 133586.7424 476792.278 289331.5057 195031.1268 N/A 2C13-Glutamic acid 2279343.223 2420777.169 2195604.641 2377510.798 2299776.652 1218583.043 1111793.26 994104.8569 1229227.601 1034490.755 1276963.611 1159420.052 1137569.801 1123762.93 1091750.38 1057185.264 1160400.558 1198223.773 1177035.454 1108827.167 942805.5339 1002315.481 1129499.707 1024553.987 1336204.713 1225625.862 973105.9381 829429.4896 1197422.666 1132308.864 1056682.769 924771.5222 980650.1279 1363293.392 1231498.276 1145431.888 1084159.984 1335880.464 1064788.243 1155547.198 1168177.364 1040218.358 996599.537 1011527.857 715028.5968 1003302.256 934563.7828 790110.6352 1003665.215 965540.1907 805231.9364 1125553.502 1101919.122 988524.8149 Guanine N/A N/A N/A N/A N/A 24671.15658 23788.11325 23801.86371 23741.94584 25712.38042 23003.30739 31939.04106 19148.50141 39472.26308 23968.79364 22207.29654 18287.32354 18223.48278 25664.00792 18737.12301 23839.96322 29271.19603 26198.89169 22008.9029 21232.41654 24818.39885 29909.64124 33851.55352 36458.59411 26939.75678 27825.59502 35550.10049 27676.66749 31873.09135 18633.56301 22220.06506 44540.84157 28577.675 36011.95165 28116.83765 30252.92082 21316.05791 39891.94986 28976.69916 25853.64152 20733.08054 17547.17602 29766.86334 25242.41811 15153.99738 47531.94422 27805.75367 26420.77441 N/A Cystamine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 7C13-Glutamine 7702067.628 5841128.7 5522293.918 6337731.628 5941834.148 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 6C13-Glutamic acid 9915700.237 10608548.8 10674960.4 11861729.65 9258552.228 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 8C13-Lysine 17690296.8 19994708.66 19387308 21436095.96 18925095.62 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 6C13-Methionine 791746.8774 735207.0389 701147.4029 724246.8148 628288.4767 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Histidine 17261845.31 18515828.18 19899723.04 21763541.06 19039750.11 7664007.625 7981385.418 8372231.893 8730324.194 8028761.24 7055112.956 8073525.464 4747746.222 8718085.508 7284277.121 8463349.54 7153158.795 6750305.385 5747269.083 6578415.698 8090549.369 6566512.086 8317837.4 8146752.891 4764613.439 11673700.1 11836365.38 11059636.41 7845476.995 5046063.98 9634574.174 9651778.131 10798675.66 5608056.676 5591869.003 9003740.469 17716870.73 7520358.266 11430631.66 8419116.3 7477994.271 11064063.84 9449621.893 10791228.76 8725528.892 6496127.727 6307077.882 9575047.942 8146661.239 5468913.49 12027098.08 6082647.729 6867309.986 761550.7585 Serotonin N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Tryptamine N/A N/A N/A N/A N/A 18074.99251 19215.71878 21663.07807 21184.95711 18846.36887 19559.02075 19509.76619 10788.23943 30579.47709 15004.59928 18186.24961 13632.69063 18091.30398 11342.95069 15456.39312 19864.41875 21208.14015 27150.48418 18237.0412 16574.62317 29084.36754 31711.92847 26613.1106 22256.02486 13111.61661 31321.77399 27626.64927 27492.43859 24003.31406 15465.84657 21257.43239 98065.55799 21300.93386 41019.48086 18967.61553 17304.23872 35527.0041 23531.64593 23790.6108 29233.69915 17604.57353 14375.01772 26867.67659 30226.08197 23672.23321 34061.02981 14853.35239 17693.23348 N/A Carnitine 19240530.5 17521994.76 19008895.64 19664668.93 17767325.61 30229428.29 25991952.18 26540481.25 25240205.24 26441253.77 29065750.36 24890903.7 20081563.7 37659629.65 26052098.13 34344948.36 23504149 26933631.26 24535737.38 25812586.95 30820639.58 28157648.61 33091098.81 32992714.53 28179027.63 39269880.48 28338904.14 31433407.72 28368039.33 21828276.86 25370646 25120264.24 37759366.59 23879078.89 27323178.46 31834381.02 37185238.63 25011625.26 32511593.39 28055791.64 22608656.03 37464544.19 28809696.75 29477085.56 37924902.24 25955214.73 24344821.43 29008023.29 19424081.48 22202647.82 28046601.36 16632906.78 22301116.68 N/A 9C13-Histidine 1838919.619 2140066.385 2055486.909 2333040.662 2113840.849 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Phenylalanine 24877714.48 25710145.48 25788047.87 26699767.14 25252836.96 5327973.389 5155386.293 5165542.183 5099157.396 4605103.351 9019124.36 3451097.465 3292815.424 6417304.284 4366893.386 5987352.068 4825777.996 4892733.207 3435698.965 4717114.766 4949217.619 4731425.084 5580172.806 4864913.86 3372332.95 6199302.207 3941370.375 4698982.02 4729985.403 3482433.458 5075346.457 4122183.777 5787842.732 4309946.601 3847496.937 6863389.847 14813264.5 4203183.648 6874863.589 3387938.602 3583992.532 9017773.107 4555478.03 6004946.865 5956363.793 4659051.264 4076631.549 5843306.785 7737274.912 4917988.919 4314723.664 2366501.988 3979775.299 N/A Methionine Sulfoxide 426817.96 418017.4184 387910.9628 402265.3995 352997.3781 38592.80462 33692.01509 40641.28157 33458.14135 39497.75905 38321.46984 53122.80639 29761.53653 24962.14158 38593.28994 21626.47096 25984.74639 48653.4833 45116.79798 35091.40488 28803.73368 28066.87918 28495.09963 27190.82338 24894.28751 9899.399421 82264.40476 56831.54598 46649.44493 18691.69499 39561.06552 74249.90797 50177.69277 30478.67911 16937.49943 39278.1306 46638.0149 32894.51017 65793.97897 72210.26675 45613.31222 49404.18501 71410.58429 266431.4893 31705.32343 13209.64506 81616.45804 43364.36793 38262.49934 125189.8977 48973.91581 31329.61485 65061.73517 N/A 7-Methylguanine 97281.41878 91536.43462 97587.1411 105221.9778 91925.62094 49127.88177 44850.78341 45027.02406 48769.61356 46125.72842 106924.7722 11785.16326 9929.078607 81161.61541 13868.87259 49385.8036 89804.28682 14552.55897 10019.38296 79435.20088 64898.35147 12401.10287 20870.67572 65336.16463 9468.581637 157796.4811 13478.58021 15870.18064 14586.10564 33724.13209 38865.54594 17713.51384 19436.3353 12517.86053 79460.87133 145862.0809 177296.2954 14177.90325 24769.75063 17897.18866 21950.6881 271648.9339 15506.97305 35005.39887 18210.33255 69931.71997 92193.08792 19135.19363 250449.4257 79754.37162 21310.79048 11205.73675 259804.7806 N/A Normetanephrine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Taurocyamine 148390.0551 166946.0966 164087.4004 167619.543 139112.6393 398222.7173 397236.702 382309.8499 338683.4155 331612.5188 344782.0485 377559.5657 323814.333 441268.0028 326921.5999 362611.2087 278700.04 306435.5319 339804.6215 408474.1247 336524.114 342887.0125 343987.0098 428702.4977 347254.462 290192.2798 359827.4035 351836.5177 367042.9871 308359.4953 630369.7853 394400.3279 307323.8769 323817.4192 430972.8116 321545.9111 438268.8556 380191.7966 391520.9868 372213.2011 389635.4122 254646.7342 395220.7685 318942.8759 356595.7968 333469.6797 306877.9657 225687.6302 342198.3139 326048.4336 371365.253 305316.2454 344500.4614 313083.5618 Pyridoxamine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 1/3-Methylhistidine 1581712.778 1620485.925 1474555.504 1687449.251 1447841.711 241891.9566 233381.9 286355.274 257659.896 243884.8899 273148.0014 106090.3442 279981.1548 206995.6813 79789.12288 173589.6733 269527.3227 521174.4888 74788.81873 319981.4127 166938.2244 190017.9212 226736.7754 164713.9116 108548.7805 540214.8597 164220.5072 117681.3231 80254.01987 76281.69874 231225.3208 87313.79737 332433.5877 127966.3933 119724.7846 348886.0761 674272.1316 326619.1804 477220.5974 112717.439 104455.3955 402987.7705 93923.69391 267874.0678 290843.442 136374.0544 181918.9362 306844.4853 377048.0035 279830.8657 189386.0814 56721.2751 404406.0911 N/A Norepinephrine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A n-Glycylproline N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Arginine 33786830.94 34813808.21 33157522.65 40380579.35 33188684.54 8884502.701 8256972.725 8547575.041 8242908.185 7223403.278 6936419.102 7887163.885 8468221.681 6029828.031 9934845.797 6511387.571 6133775.34 10514838.15 6140604.215 5866464.444 5433971.249 11352905.42 14485922.28 5853358.015 10534366.75 7127115.801 9226509.162 10527838.29 8859464.82 4695491.905 14831575.52 7853475.51 12526759.53 8792520.932 5093007.218 7093313.494 2058465.728 7837541.663 12361721.82 8349263.715 9629929.949 16370390.48 10379840.55 11416592.86 12120333.43 5221669.889 4102005.693 9346199.505 7788626.087 5313322.666 9299239.752 5612608.179 7441032.12 376613.9076 N-Acetylornithine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 10C13-Phenylalanine 5985427.218 5608239.632 5493552.9 5970349.383 4898938.444 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Cotinine 414544.9964 372696.6701 407480.1573 424393.1472 350468.354 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Cysteinyl-Glycine (Cys-Gly) N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Gluconolactone N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Glucosamine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Theobromine 224603.2264 246861.2591 239722.9271 252313.525 231895.7761 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 1,7-Dimethylxanthine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Tyrosine 4446751.485 3429459.575 3585656.395 3584268.437 3382131.974 1482447.27 1323405.986 1160630.597 1230061.807 1278422.681 2068682.668 1321346.252 1235098.534 1180737.606 1328778.682 1099072.898 1306632.289 1399166.457 1073930.537 1090562.689 1167740.851 1219502.832 1633982.277 959067.0293 1089771.528 1600776.259 1413268.182 1887633.149 1579452.217 910327.2994 1596239.114 1919359.798 1501174.005 1119834.668 854714.9626 1574470.527 3517788.944 1141045.047 1313475.309 1341129.156 1247190.641 2150892.59 1653316.78 1674658.654 1128181.013 945187.7944 1033248.911 1240497.731 2167003.512 918762.4958 1433508.651 1039825.273 836448.5612 248645.6454 Epinephrine 205230.0056 232751.6228 241852.0863 247532.8343 181975.4639 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Se-Methylselenocysteine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 2C13-Tyrosine 7632328.052 6565205.764 6185046.768 6847362.566 5361005.275 11379391.17 11066349.25 10688775.03 9824219.158 9515636.442 12359612.7 11764206.54 11575679.38 9540971.543 10512035.62 9834171.615 10669748.8 9965473.668 12456160.07 9727991.039 9981171.896 10097655.87 10783520.4 10947325.59 9862534.654 10182644.84 11710615.51 11406775.93 10650213.83 9595624.764 9692191.178 10004315.95 9632783.042 11043657.5 10274854.6 10478641.27 10644268.75 9421113.037 10245211.84 10358873.03 10210805.88 8137689.297 8755898.126 8175538.359 9330922.253 8246604.604 9260364.055 8053228.194 9009038.253 8504208.301 9064399.072 9061961.96 9444876.867 11517348.64 Phosphorylcholine N/A N/A N/A N/A N/A 653932.8165 677848.9712 680322.9214 660723.49 648818.6923 575665.6975 438278.5027 380542.0592 815659.6001 820921.025 659950.5528 550103.3961 608419.8513 432781.124 529647.1027 571819.1929 690426.6073 1048014.088 733466.6241 474599.1931 1033995.249 707219.5834 709531.7037 616857.7485 348513.0974 668121.4106 602896.3216 630687.942 598639.2871 552765.4045 725412.841 2920898.72 704876.2549 880302.1048 594355.7369 686096.5572 993162.703 863079.0276 845618.0397 836262.9609 553702.7136 582514.7643 708959.3507 963150.9335 650206.3123 881876.2501 385010.9092 673745.7648 N/A 10C13-Arginine 22781312.88 27054571.57 24516884.7 28676447.06 21667494.53 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N6-Acetyl-Lysine 70515.56428 63984.34078 82125.79631 85696.02047 74341.75342 22434.15481 22685.11326 22244.01351 22374.92775 21136.44169 26261.78975 22487.31099 36000.29434 19357.48398 19358.87469 16061.07391 29686.8546 37025.45413 18702.15764 20156.41529 20941.4717 15851.97825 34465.61007 18750.19859 21812.90599 33446.47474 27334.95687 30899.65231 22045.23153 11713.06739 57366.92474 27517.97971 31380.7344 41489.3031 14264.83632 27699.80761 80171.72218 30437.88802 51853.95863 22131.96416 22348.2907 69897.15138 25210.73572 24986.26145 36593.1587 20924.99069 31413.07328 34495.16744 48467.67707 40259.10189 26691.63433 15981.89884 69137.17767 N/A Homoarginine 537979.588 551764.8661 554710.7721 653061.9973 526621.5599 118523.9309 115365.9733 116407.391 103099.9911 93781.5652 73199.16019 75624.13018 85528.0362 92536.39587 91043.48906 76687.97757 60497.34954 115947.1038 59061.44541 53144.05169 88922.06775 99823.06021 162084.3157 80605.81971 87552.36154 154458.9933 149251.6059 117787.7304 82311.77094 39635.21955 607938.2002 95195.96202 164628.1647 104540.5589 65389.55658 87773.96033 119076.3046 91068.9803 166490.262 74125.68428 69652.60783 189265.6482 112400.1786 114676.5973 140327.744 64273.05726 53452.23886 131179.047 116441.6599 85440.82178 118526.8021 57605.35307 76623.10425 N/A N6-Trimethyllysine 1029112.857 1020855.129 1022529.566 1163502.714 991242.5524 1467122.383 1358565.817 1271200.728 1226101.476 1184447.567 1206229.592 712829.1588 1100264.756 1753443.742 940257.2821 1571734.816 1114548.794 1937973.165 625395.5712 1131105.541 1672852.048 1635619.277 2317340.853 1621812.923 1418466.702 1865978.007 1658841.335 1274159.143 753362.5237 890778.7435 2079242.31 1194133.123 1426159.52 1121737.358 978857.8177 2123129.705 1646545.785 1026371.281 1939661.396 845725.3818 744695.7037 3919669.463 1177943.83 1608074.604 2274995.942 1253143.728 1196134.079 1745852.45 2770046.131 2142251.301 1611109.853 611699.636 1581295.243 N/A Homocitrulline 69117.52348 66946.91308 57248.55566 71599.90693 69025.60709 46696.49425 48243.91594 52577.39988 47325.75198 37611.1273 73869.42545 15649.90606 43187.97494 58925.80538 3929.30032 36658.09897 68996.52221 86276.7607 20320.54923 59826.88694 33039.12689 49341.80711 48346.45925 32718.93678 32205.90611 65408.61055 28362.25848 33091.66205 21873.67799 27265.39281 98141.8985 32597.52224 37512.67918 26212.65488 24792.91121 59710.76812 210187.0651 38954.94546 58383.27655 20056.41667 41060.55913 128296.3004 33528.42958 51826.54135 58755.42683 34175.89569 54820.92709 36538.02164 163434.2143 57774.68941 36317.78408 8670.229726 148411.5751 N/A 10C13-Tyrosine 815798.891 848169.5013 777537.4832 728686.6515 691372.8166 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Caffeine 2965741.825 2973593.588 3166409.574 3203491.586 2918803.433 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Salicylurate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A DL DOPA N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Selenomethionine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Dimethylarginine (A/SDMA) 788981.2895 772994.4714 866715.3485 814140.5914 716573.0077 334284.6844 349577.5704 302396.4937 320116.3978 278912.2622 268590.1272 224312.7118 227991.4997 375623.3318 212321.2657 364193.1494 218012.2851 340831.6734 177822.2896 224840.4609 329842.117 360054.1782 796168.3163 263170.3646 237767.3213 599675.4644 371464.6676 296368.3667 194639.6208 165167.973 420557.7506 254666.4844 332962.7231 310008.5846 243429.5835 268095.9986 1076296.287 263372.209 373979.3758 229855.0862 235520.0713 883817.6908 285114.8301 300741.3943 618546.3616 278792.0807 156981.2006 301330.4876 329361.4874 277862.1126 449063.5782 144817.056 502856.5255 N/A Spermine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 3-Indolebutyric Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Acetylcarnitine 18264062.45 17981816.74 14584862.65 21372818.14 12404311.05 53586708.99 45531786.12 52009964.35 41927831.89 36954367.98 54374573.29 96555554.72 31074743.63 32465964.27 56223956.97 20061745.69 25723538.94 60424277 29406756.47 40473286.58 46275420.47 28426141.05 15499367.1 9534817.348 20202381.85 50745445.02 143892060 82865309.54 48188370.62 6231919.852 84176338.28 123650557.6 99457567.31 11388411.47 15512833.79 31049072.56 49927547.76 67543644.65 55303329.05 67626437.65 57149080.25 20156611.09 75418242.77 66587880.56 55890879.11 5653921.853 31563425.31 71165553.58 47695655.27 47181706.83 98236834.41 42873634.83 37924829.62 52071.14024 Tryptophan 7655286.397 8097027.048 7615727.615 8319305.494 6633124.782 667298.8588 604184.7903 611168.3554 642317.6613 574826.6646 950837.2651 373043.7979 509871.9619 613784.0895 724202.1988 567273.2438 546362.8198 513672.6153 468020.9334 532514.1788 488964.2098 618280.3717 872230.6064 534286.5746 508387.9782 715936.2149 415629.3843 505066.0118 593244.6131 385381.2823 1862018.237 594293.872 710776.8029 586509.6855 373163.2572 769332.4116 1417452.338 664691.283 587551.3005 461907.6816 669860.554 987213.7462 544904.8142 587383.2749 878813.3143 453629.7727 396764.0235 731361.3854 838450.0459 542641.5616 651856.0667 339333.759 442703.9387 N/A L-Kynurenine 83093.16179 101358.7874 76512.14207 85870.89411 81118.66265 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Phosphocreatine N/A N/A N/A N/A N/A 88121.31977 89347.58764 91255.5885 85918.84577 82505.34126 81108.28995 79097.54993 93511.73135 142006.2478 94094.89914 143021.6507 115461.0925 130605.0765 102958.0337 60682.123 199294.9298 80340.68257 83622.32348 167367.0919 47159.14073 114287.4148 99147.72248 146805.1757 65724.57234 72822.09258 143540.2301 102974.2742 83632.94291 72090.74676 112056.2591 93640.46659 105199.7903 81250.84354 92044.2547 67357.3776 94255.50052 87326.79501 79430.1967 50966.90927 71760.87382 99839.48653 23901.05887 126679.2031 90932.01729 31694.54304 86559.67857 76321.77095 73194.83761 N/A N-Ac-Arginine 48739.27595 46131.67991 47981.40998 54127.90045 45113.86188 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 13C13-Tryptophan 4677597.379 4935465.019 4749035.463 5023607.339 4175319.538 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Carnosine 61087.08083 65578.01713 55229.1102 58790.15098 51165.40497 2769043.756 2629205.933 2424971.799 2530635.986 2512036.638 2242364.25 2812405.74 850070.7554 6076414.913 1884992.383 6148736.148 2122460.169 1388103.378 1517401.002 1779212.791 4451224.322 3813124.771 4047277.51 4468223.241 2211444.631 3258585.857 4147350.4 3829226.323 2291894.419 2199386.12 778770.7162 2417266.639 1706080.666 2032226.242 3324966.008 3131641.984 3476825.684 1334266.829 1701575.244 2804784.69 1727603.299 3048561.512 2660926.775 1338306.949 5094469.666 4293043.068 1591285.083 1899177.94 3100100.392 1384725.406 3072342.864 1824337.258 1846950.747 38520.347 2'-Deoxycytidine N/A N/A N/A N/A N/A 215395.9793 188531.6569 198070.2639 188874.1001 176583.6545 244158.9976 114102.2126 82425.99198 391284.3032 120859.4829 299363.9023 171578.6456 120993.8781 96578.94089 220766.1952 351377.3943 207817.6787 290143.0398 306690.3301 138261.6851 282208.7082 143260.4738 145306.8793 119818.4349 190878.744 156202.5366 140925.688 145812.7324 233416.9087 309718.5225 301265.9676 303606.1962 106608.7987 150230.6809 117101.0228 128546.7861 359933.3028 195327.2377 140890.9758 239464.5226 268356.6728 174708.3635 118853.4707 355441.318 235599.9274 154563.3301 82931.7985 251704.5481 N/A 2'-Deoxyuridine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Biopterin N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Anserine N/A N/A N/A N/A N/A 480377.3294 528333.5755 517151.8295 489887.1014 467364.7623 432184.9518 514549.2211 262362.9206 868428.4148 399636.0969 777226.1604 308160.9137 377041.5734 315865.7912 415263.7623 620843.5232 734671.3982 964441.9676 645098.7161 364665.2865 553545.5771 685190.77 598662.2988 394683.2949 436491.5535 230333.378 537190.9549 471736.0671 432048.6702 544793.0001 701751.942 825147.2902 387209.6467 383715.0916 400917.244 355238.7137 753240.8595 641363.27 374431.6166 751400.0243 466279.7639 421918.8828 487233.9233 710569.1848 360688.8466 657470.0231 388970.8629 377045.9157 N/A Cystine 205104.8162 209353.9441 221367.1496 225774.1776 218008.1469 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Cytidine 10876.25877 7680.758961 8238.590479 12182.13615 9256.721159 4096028.017 3825569.456 3908970.22 3894993.588 3476527.181 5747278.661 2435551.925 1229678.088 8292284.315 2267417.237 6492417.626 4537589.928 2556408.726 2010811.771 4821723.239 6446346.694 4581967.844 7413289.333 6569457.355 2874967.83 7231248.328 3029339.373 2853006.74 2427457.184 3392459.579 1724708.496 2584712.047 2119851.259 3574818.438 6021884.075 6158281.566 5397351.338 1832727.819 2035254.445 2920043.119 2250522.572 6145679.98 3068037.096 1682502.186 5649418.988 5570999.444 4140374.059 2241578.071 4397636.114 4700984.734 3493518.416 1622954.748 2608942.971 N/A Uridine 202677.8129 162473.0072 184799.426 192176.1783 162512.7892 995196.0029 807502.5292 902100.7228 842559.0253 793737.1819 954103.856 810761.3932 514016.9831 1466908.478 762631.0745 1412278.822 840601.1613 819150.8468 544593.0809 987869.5259 1257617.754 767835.1875 1260530.34 1142254.69 513094.4479 1395984.218 1002607.266 947840.9991 802071.7187 776569.8458 602776.601 809772.4253 792620.8657 587206.4785 995620.3207 1234431.636 1296517.356 755802.0127 801695.6662 860295.3808 566084.9736 988510.9883 1037110.096 515833.5088 940567.0809 988535.5919 860854.0544 806632.0193 747118.0492 925587.242 1018729.628 455922.7098 572949.5219 N/A isoValerylcarnitine 1358047.627 1279075.261 1235711.537 1341091.594 1196720.616 448296.3134 384790.6826 382515.3166 398077.7751 375722.7671 490273.0265 431095.9909 368196.2979 367843.8589 2154435.655 151053.1717 224837.3682 369006.5596 637052.7256 76540.91664 307812.764 513177.5102 247736.0293 179916.1252 736935.2951 178338.8956 778404.3388 495460.3801 1042028.494 147458.8828 216145.9869 1244286.645 140194.7595 397957.9674 174920.8145 413085.7635 768239.8744 115584.6659 345123.4018 1672217.392 1481944.73 249442.7649 541942.015 688792.611 825973.6402 183105.4912 112564.8735 233330.5753 847459.6953 333978.1785 2767114.791 847918.6367 349377.6722 N/A 8C13-Cystine 300030.1811 328731.5597 330350.438 355181.6881 331538.6429 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Neopterin N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A 11C13-Uridine 120320.6293 104076.0927 113019.5174 117707.3303 101528.5142 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Glycerophosphocholine 12149642.09 11273812.87 11383434.1 12847647.03 11482258.53 8981279.336 9157810.619 7609392.703 8769092.522 7335685.628 4783027.687 5182069.09 4763468.429 3780062.258 17294978.82 3825099.916 4984845.194 4667870.648 8795728.797 6933979.607 3617779.481 7920901.142 10026740.96 2183330.009 11407972.68 9865974.961 15816662.39 15174090.51 9723182.716 7581768.132 12617065.54 11713753.26 12162449.33 20126615.38 2585453.5 8923922.668 13194702.32 9729378.676 11475441.95 12362247.68 11350054.73 17401836.8 18236934.38 12747883.47 14106493.39 3601607.017 6549644.003 13741409.32 12269203.65 10585522.57 22035673.39 5652743.929 6899874.359 N/A 5-Methylcytidine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Phosphotyrosine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Succinylcarnitine 72131.36938 63855.65538 70920.75684 74273.66393 71916.26543 11080756.98 10135089.59 10933386.11 11180194.23 9039071.657 10972820.92 4705105.114 3496082.194 24624466.68 4710925.699 20686469.16 6907854.757 7543435.519 3735437.03 10138266.1 14878341.21 6694985.356 10058351.33 23948438.55 5194892.271 20320924.51 7889102.563 6905108.531 4179513.341 10025561.31 7783558.834 6181172.532 10978254.5 5861613.726 17188791.64 13993888.11 11422921.07 7508123.443 9059878.222 6978977.009 3906883.437 19740361.05 6559013.287 7820073.406 12026083.25 17363925.49 10215947.24 7862518.86 8432148.495 11123779.68 10021623.17 3173731.992 8206530.89 N/A Thiamine N/A N/A N/A N/A N/A 657772.6704 597856.5162 566635.4105 534365.3739 536194.8255 765421.7606 594202.1494 459873.347 1504012.623 676234.6404 900547.7701 412357.7809 656746.8146 452221.5096 458306.2463 782738.8573 748473.9884 883688.2905 739922.4678 288943.7203 549345.8111 526385.1587 461777.0832 534990.5575 448837.9879 357388.269 478114.1224 545839.7669 372448.4259 617659.0868 657962.6855 1210093.98 484924.8932 804383.5883 526897.1777 403953.6414 615575.8043 671135.6071 395043.6673 781714.2213 591125.0864 297584.0738 662294.6103 240863.6401 236309.1766 644775.3476 274588.0668 212101.0488 N/A 2,3-Diphosphoglyceric Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Deoxyguanosine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Adenosine N/A N/A N/A N/A N/A 22093583.89 19372706.3 20282711.92 20444381.1 19451242.81 4489157.685 29313152.14 7295634.183 17082448.28 37377396.78 5964413.304 3521031.638 6856665.364 84009628.35 3010164.751 5395552.619 5162519.88 4777208.122 7445638.262 21908735.95 6511243.176 87587840.02 11304727.85 107474751.8 8533212.215 16280135.37 68143854.87 47513087.73 7652616.017 4430336.8 9063573.618 10652620.1 13727595.87 35691457.28 173400430.1 59513546.02 10181393.06 12883802.12 16164953.29 20769175.44 7881068.364 4378062.07 12652241.46 20089440.39 9646324.678 118053260.4 108724547.6 8122282.507 N/A Inosine 40034.31096 43976.34815 38950.19594 44900.43023 35942.15825 34880131.94 31620048.12 34374045.83 33135014.8 30730024.94 32898704.07 38224763.1 28157813.95 54361839.27 42172228.25 38477589.97 22875572.41 50332961.56 33074948.44 23174596.6 33563419.66 37754544.66 25182748.65 30157186.77 20081194.37 24168527.21 35955058.79 36654809.65 40204649.99 19576575.9 36352072.27 36518658.65 51425316.73 25876692.14 27327602.06 32493431.88 47191225.38 35410471.9 61777635 36732111.21 36353522.82 31798800.03 51731162.23 38807430.21 43665421.74 29774619.49 15856108.1 48482345.38 16832539.58 18561443.71 45769464.6 21015045.45 21841144.83 N/A Glutarylcarnitine 302780.8527 293172.6771 277667.2704 346921.4574 263284.5853 258352.5355 320286.3015 291382.164 240787.6433 281027.0414 313803.4977 79682.53988 75665.68066 386038.8727 97502.09553 269233.9745 181432.4082 173569.2579 72822.51785 211339.3192 356319.8735 182067.0301 482893.1124 380946.5692 119096.8626 665339.0312 175172.1107 218440.961 65848.24413 111779.6768 233223.6096 119784.5956 270454.102 131663.0764 232847.3493 409748.4991 1467420.611 128988.3374 172381.4581 87123.20868 65687.78852 1229186.657 145223.7725 339180.779 235828.9475 262036.1126 187888.9633 241334.7694 485204.9016 231405.4383 156194.4962 48679.82735 569374.6567 N/A 1-Methyladenosine 44252.50776 50182.82704 58338.53179 55697.37846 55406.61154 112173.155 120466.4715 120067.006 117695.0615 107294.461 214957.2558 71485.69281 56178.2462 237812.7953 72105.4428 123278.5589 131333.4318 89045.10458 69727.16482 160449.0324 143103.2081 83638.26876 73815.66311 221095.3446 51572.61303 212597.8956 56335.5341 65182.35214 49559.95879 92022.42424 85214.1574 51573.17495 62861.88578 56449.975 186329.302 249346.789 218412.7882 73893.14816 68592.09912 55277.8027 83309.30327 225352.9569 54556.75799 100630.7854 82974.20587 158505.0892 127416.1884 73551.84167 231885.1281 119288.7874 79096.88503 47719.18948 193020.4515 N/A 6-Methyladenosine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Guanosine N/A N/A N/A N/A N/A 702714.5021 631600.5595 629694.4408 644576.0507 610117.9412 481829.1798 710447.7217 674975.88 1206170.322 779193.7696 684760.28 445423.0752 1098415.566 632039.179 361576.1959 577885.5135 573983.9963 310073.213 312268.7833 276085.8994 449204.9651 855722.3855 766294.8085 1060470.205 320541.6283 799631.035 660250.1927 1171898.548 375863.1938 389216.4277 607397.4057 858215.9118 1057685.203 1460160.214 857570.2118 839128.1776 610171.1915 1080927.71 1034315.01 1010932.509 450415.6906 260648.1012 1187120.962 650504.5658 388263.7243 1845113.634 476452.0956 577416.5419 N/A Retinal 4916.255521 4256.52969 4981.119989 4574.707186 4275.506711 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Retinol 53710.92288 55879.50955 51079.29226 60947.46092 53883.26272 42587.71494 39984.85707 42703.57371 40925.26977 39584.27194 42312.36471 37543.99695 33495.60629 53059.16779 37258.69462 42958.21024 36451.85929 39580.30135 30471.05182 39149.69705 41780.29314 42402.36564 38288.36538 41169.58609 41640.60028 38157.79053 43121.57381 35045.09001 43937.18751 30959.44511 54892.67754 38001.66619 52852.81797 32338.80475 36263.58141 44175.20917 53666.07002 47102.51264 67123.1353 37015.11886 46086.70005 44568.00298 34521.1977 59517.42853 48140.82008 35869.23082 39364.21109 47762.16476 43392.15996 44267.02185 62925.89287 34805.59097 51672.90798 N/A Argininosuccinate N/A N/A N/A N/A N/A 125189.2694 151592.2481 124833.0237 141367.2417 132694.3609 140104.0338 89132.88278 140557.5943 139411.7049 138168.1173 117090.6197 102848.1285 193408.1956 95427.90214 77659.39366 93164.94301 194727.0387 347506.6707 103567.2023 137222.353 158305.0135 95911.87584 144900.7824 129903.3668 80194.83923 397807.7513 143345.7224 222345.5269 170570.7666 77249.32875 156266.2322 228748.9087 130176.6031 337550.2166 108768.6042 124430.3351 485301.4659 117556.3204 272593.0165 206010.958 125693.0369 73540.023 196272.658 231316.1023 107223.634 174376.9621 88133.67524 135705.1897 N/A 5'-Methylthioadenosine 3192.968353 2918.594121 4142.750783 3594.475571 3483.206788 189637.7877 178018.6733 193252.4083 193940.9123 188100.3651 105908.7755 232302.3764 152985.9634 181608.1561 163026.2397 163134.8849 162790.1574 164228.5217 149970.7821 115557.4439 170082.2702 198087.6062 349653.4663 203696.3423 213662.0972 269970.6601 310270.6075 262185.8506 197499.8718 112515.1822 263983.9221 319651.6695 233180.0512 236614.5879 150669.0192 141997.2092 223203.555 217898.1229 270016.7616 236358.6784 224252.2284 199180.1498 253060.1942 275012.9491 262896.6257 134277.924 121932.3157 242800.4153 204074.9997 153689.7111 276084.2462 174395.9041 175852.8126 N/A N2,N2-Dimethylguanosine 87939.74864 79230.91384 82705.68382 90503.22262 77225.00092 16660.60627 11819.31206 16925.20545 12206.26855 11697.24966 31577.12867 12643.77317 7722.515071 19467.40388 12264.82666 18471.48465 12548.34619 11707.34452 8585.74606 13980.73089 19957.27419 11389.77231 18484.08692 17304.74503 8585.331585 18570.59521 9713.28599 12123.54281 10455.55372 9487.633576 13138.33667 12038.4908 12659.17019 8559.241908 14691.98834 21976.54455 21136.04821 9581.274868 13086.16067 11209.00938 14912.8951 33699.8377 14313.56258 15688.77646 14646.50891 15512.10244 16925.00087 9910.473832 18359.95402 18704.44717 11785.08554 6835.29357 11813.97642 N/A UMP N/A N/A N/A N/A N/A 1836307.206 1870551.721 1652765.263 1980427.027 1572810.052 1397946.061 1262685.524 696536.6851 1083414.232 1231666.168 1758319.717 2205954.612 1154097.497 824416.6267 2214207.103 2133147.9 852361.9342 2266508.025 2632947.574 1219404.016 4092560.067 2402650.656 2666438.017 1711341.496 1945354.533 1850849.683 1492098.206 1865671.191 1882858.742 1744908.505 2866167.953 4884753.081 1230616.693 1168418.134 1031767.823 1220004.18 3479613.51 1746828.041 1231006.117 1654052.424 3029460.667 3030047.262 1297201.871 4975227.416 5338342.174 1511046.865 677650.4415 2466527.268 N/A cAMP N/A N/A N/A N/A N/A 28291.16291 25298.16786 24443.44136 23627.5182 23776.69064 23851.94094 25033.101 11227.70864 30052.3112 17993.9222 31907.54738 28455.60416 27892.74674 18730.75134 21450.9449 36077.83295 20053.85915 24913.12164 29760.04648 15006.15672 29204.99917 36003.65974 30912.27974 19879.13988 18768.35773 32414.94015 31997.25792 35623.44475 22910.38664 21348.62848 31055.30584 35935.55505 25177.3161 30594.83744 25959.55037 21613.53968 23441.28067 21694.43715 28991.95111 36139.41365 22945.40778 16111.55079 27753.63138 15590.98736 29885.21256 24188.57122 20324.11974 17731.46405 N/A GMP N/A N/A N/A N/A N/A 11472273.26 12319852.76 11303959.7 12839055.23 12183057.37 9620621.033 10047633.44 8159288.574 13954173.18 9853697.979 13457852.85 9843050.593 11020714.17 7798951.298 11432025.28 13723673.54 10374266.97 12741135.37 16078494.91 9984244.545 17122312.16 18036402.58 15430204.98 12103147.68 7783361.52 16284587.41 17103666.42 15992798.98 12735002.85 11994375.88 16472534.19 20856545.54 15758145.77 13645364.08 11675352.56 13145522.39 19724608.46 14636565.72 16014492.12 15684155.83 13840879.35 13932011.03 14786500.55 16242110.97 15295820.39 16375771.11 8969929.828 14921692.02 N/A Riboflavin N/A N/A N/A N/A N/A 153861.2892 131001.5471 146181.7943 154381.6911 148317.2965 182924.9357 88214.45874 104274.1835 201997.6131 106475.0248 159582.1851 120432.6539 192001.8066 81998.2724 135947.2486 153293.9994 169939.1852 170336.9486 138336.7801 102978.4336 204032.3349 121456.1679 121114.3795 95399.67686 96587.84554 172173.764 99549.72666 167435.2135 109632.868 129096.6729 215792.5586 385932.9842 135991.7692 214193.1953 106490.8995 84534.96563 274133.632 117722.4477 165723.0637 183249.4823 135304.0257 124523.5166 137269.9022 164875.8543 144569.2024 117395.062 66813.71662 121250.7151 N/A SAH 23261.05587 19002.21767 23147.56835 23427.19203 21260.36914 494070.7932 536969.8914 497683.8226 442416.3596 422530.9567 549514.133 390041.8808 344855.6161 589597.7763 613107.5661 555954.5717 467451.117 718623.1636 473112.8285 427493.6618 438634.9887 457267.4667 527422.8613 442379.4165 233088.5138 514344.9732 457065.2146 541222.989 477835.781 314635.47 637440.5182 410917.4858 581405.31 424186.3524 389206.068 635119.3593 1586909.383 571479.4659 639558.7678 401898.3071 378921.0973 594936.7873 567778.3749 431136.7903 526392.2085 491746.6108 280274.0285 599628.3603 484442.9808 333249.1171 510136.4304 333024.0266 344623.7421 N/A Cholecalciferol 19518.79456 19439.71293 21988.33049 20064.92378 20011.48855 19360.33716 15709.90776 15049.64301 17724.91142 16587.6339 21305.20982 11858.06864 10432.18652 18378.97842 12227.52987 11774.88795 17856.25034 28360.78081 12403.56219 19785.2293 14210.81255 13219.09546 12681.59954 17442.30807 15189.28327 18758.78547 15289.70786 12962.9401 11055.31669 8664.896439 20948.82955 19496.32414 25889.36348 11460.81482 13345.49951 41470.14081 20410.44161 19697.68343 27556.15573 22358.25604 21165.58492 34033.50238 15106.59165 88235.50987 16568.29907 11741.2877 44393.39828 17787.861 18518.20898 101138.4383 23134.10717 13138.09822 44713.81563 N/A Ergocalciferol N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A S-Adenosylmethionine (SAM) N/A N/A N/A N/A N/A 949494.3764 996990.8428 951035.6295 1048679.493 954004.0448 471574.4589 1032943.331 564032.8562 1018523.289 746907.444 960012.0641 776898.6038 749394.87 725789.6727 686476.2259 862146.9699 1036282.586 1657380.273 926234.9267 870610.8338 1512978.438 1628396.497 1306392.951 1027437.66 500424.321 1412606.685 1544463.189 1287640.927 1209878.999 783269.5961 807656.0283 1216998.648 1364809.995 1622618.763 1303655.439 1176276.154 1427055.627 1381011.07 1274656.272 1944025.092 861875.8481 656108.0264 1448628.878 1143805.132 876387.3333 1705221.8 907925.0606 972037.2806 N/A CDP N/A N/A N/A N/A N/A 60172.48855 77261.56892 57495.52756 55230.76848 57542.82434 49858.4961 83972.93515 39220.36179 76441.66347 60326.96159 73975.54676 52799.03818 60293.29135 47319.43529 67347.61553 56397.07176 67718.11533 56031.07845 78155.21276 48385.6009 67896.72553 87402.27869 79342.95075 80373.23323 31685.7207 108135.8879 111598.679 93967.65127 43649.26123 63555.69627 61037.58335 97766.11095 73942.99576 97944.2889 80116.69064 72070.3285 96063.56937 87293.25642 106248.0969 81805.69056 48311.40059 61256.81926 77735.09872 44308.64283 86121.85992 95263.12656 42529.56662 61537.09938 N/A Thiamine pyrophosphate N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Folic Acid N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Vitamin K1 N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Biliverdin N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A NAD N/A N/A N/A N/A N/A 222208.6212 235080.9535 224627.6946 260267.5246 260849.1371 186578.3054 140714.8968 99338.09176 343468.4925 150469.0316 267783.825 174957.8738 221788.6986 88333.02305 193368.7641 279196.4629 193034.8047 307962.9789 277324.2565 129449.6407 451020.0377 375697.8019 340742.375 113709.6746 140106.2565 433675.3482 354902.1417 353240.0963 198995.1995 253508.0203 304070.0516 484864.2984 203491.2419 167840.4146 207537.3687 176520.3515 287438.525 300640.3293 325735.9024 257952.5853 374427.3947 240264.2729 297458.5772 179029.3452 249212.2533 395414.6404 169418.8536 212786.7066 N/A Methylcobalamin N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Cyanocobalamin (Vitamin B12) N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A NADPH N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Thyroxine N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A FAD 31766.61672 32705.09413 41286.37252 33320.63712 25924.57092 5548984.892 5803404.844 4990622.078 4904426.447 4387587.954 4877071.991 4814975.293 4071576.536 6143664.186 4409455.32 6011794.505 5061855.823 6057624.225 3788256.817 5346329.997 6189484.721 4806803.831 6214483.863 5264284.165 4066035.871 7248893.668 5351068.205 6184540.636 4392767.229 3701395.854 6244319.997 6427673.842 7747966.755 4358051.029 4657711.7 5543803.457 8497055.175 6277133.981 7531364.787 5130551.296 4233898.112 5538635.561 4942870.333 6640893.415 5822958.536 5784866.615 4970064.751 6456271.049 4404172.709 5968057.776 6645366.404 3614979.032 4558554.356 N/A Adenosylcobalamin N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A Ubiquinol N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A N/A MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name HMDB ID KEGG ID Trimethylamine (TMA) HMDB00906 C00565 Ethanolamine HMDB00149 C00189 Aminoacetone HMDB02134 C01888 1-Methylguanidine HMDB01522 C02294 Glycine HMDB00123 C00037 Trimethylamine-N-Oxide (TMAO) HMDB00925 C01104 3C13-Glycine Spiked Stable Isotope Labeled Internal Standards Putrescine HMDB01414 C00134 betaAlanine HMDB00056 C00099 Alanine HMDB00161 C00041 Sarcosine HMDB00271 C00213 4C13-Alanine Spiked Stable Isotope Labeled Internal Standards Betaine Aldehyde HMDB01252 C00576 Cadaverine HMDB02322 C01672 3-Aminoisobutyrate HMDB03911 C03284 Choline HMDB00097 C00114 Dimethylglycine HMDB00092 C01026 L-2-Aminobutyric Acid HMDB00452 C02356 2-Aminoisobutyric Acid HMDB01906 C03665 2C13-Choline Spiked Stable Isotope Labeled Internal Standards Serine HMDB00187 C00065 4C13-Serine Spiked Stable Isotope Labeled Internal Standards Hypotaurine HMDB00965 C00519 Cytosine HMDB00630 C00380 Histamine HMDB00870 C00388 Creatinine HMDB00562 C00791 5,6-Dihydrouracil HMDB00076 C00429 Proline HMDB00162 C00148 d3-Creatinine Spiked Stable Isotope Labeled Internal Standards 5-Aminovaleric Acid HMDB03355 C00431 Betaine HMDB00043 C00719 Valine HMDB00883 C00183 Indole HMDB00738 C00463 Threonine HMDB00167 C00188 Cysteine HMDB00574 C00097 6C13-Proline Spiked Stable Isotope Labeled Internal Standards Niacinamide HMDB01406 C00153 6C13-Valine Spiked Stable Isotope Labeled Internal Standards 5C13-Threonine Spiked Stable Isotope Labeled Internal Standards Taurine HMDB00251 C00245 1-Methylhistamine HMDB00898 C05127 Imidazoleacetic Acid HMDB02024 C02835 5,6-Dihydrothymine HMDB00079 C00906 Pyroglutamic Acid HMDB00267 C01879 Pipecolate HMDB00070 C00408 Agmatine HMDB01432 C00179 N-Acetylputrescine HMDB02064 C02714 Creatine HMDB00064 C00300 Hydroxyproline HMDB00725 C01157 Aminolevulinate HMDB01149 C00430 Leucine /D-Norleucine HMDB00687 C00123 iso-Leucine /allo-isoLeucine HMDB00172/HMDB00557 C00407/C21096 Ornithine HMDB0000214 C01602 Asparagine HMDB00168 C00152 Aspartic Acid HMDB00191 C00049 Homocysteine HMDB00742 C00155 S-Methylcysteine HMDB02108 C22040 1-Methylnicotinamide HMDB00699 C02918 Tyramine HMDB00306 C00483 4-Aminobenzoic Acid HMDB01392 C00568 Trigonelline HMDB00875 C01004 5C13-Aspartic Acid Spiked Stable Isotope Labeled Internal Standards 6C13-Asparagine Spiked Stable Isotope Labeled Internal Standards 7C13-Leucine Spiked Stable Isotope Labeled Internal Standards 7C13-iso-Leucine Spiked Stable Isotope Labeled Internal Standards 1-Methylimidazole Acetate HMDB02271 C20522 Imidazole Propionate HMDB01257 C00315 Spermidine HMDB03464 C01035 4-Guanidinobutanoate HMDB00895 C01996 Acetylcholine HMDB00641 C00064 Glutamine HMDB00182 C00047 Lysine HMDB01161 C01181 Deoxycarnitine HMDB0000148 C00025 Glutamic acid HMDB00696 C00073 Methionine HMDB00696 C00073 2C13-Glutamic acid Spiked Stable Isotope Labeled Internal Standards Guanine HMDB00132 C00242 Cystamine N/A N/A 7C13-Glutamine Spiked Stable Isotope Labeled Internal Standards 6C13-Glutamic acid Spiked Stable Isotope Labeled Internal Standards 8C13-Lysine Spiked Stable Isotope Labeled Internal Standards 6C13-Methionine Spiked Stable Isotope Labeled Internal Standards Histidine HMDB00177 C00135 Serotonin HMDB00259 C00780 Tryptamine HMDB00303 C00398 Carnitine HMDB00062 C00487 9C13-Histidine Spiked Stable Isotope Labeled Internal Standards Phenylalanine HMDB00159 C00079 Methionine Sulfoxide HMDB02005 C02989 7-Methylguanine HMDB00897 C02242 Normetanephrine HMDB00819 C05589 Taurocyamine HMDB03584 C01959 Pyridoxamine HMDB01431 C00534 1/3-Methylhistidine HMDB00001 C01152 Norepinephrine HMDB00216 C00547 n-Glycylproline HMDB00721 N/A Arginine HMDB00517 C00062 N-Acetylornithine HMDB03357 C00437 10C13-Phenylalanine Spiked Stable Isotope Labeled Internal Standards Cotinine HMDB01046 N/A Cysteinyl-Glycine (Cys-Gly) HMDB0000078 C01419 Gluconolactone HMDB00150 C00198 Glucosamine HMDB0001514 C00329 Theobromine HMDB02825 C07480 1,7-Dimethylxanthine HMDB01860 C13747 Tyrosine HMDB00158 C00082 Epinephrine HMDB00068 C00788 Se-Methylselenocysteine HMDB04113 C05689 2C13-Tyrosine Spiked Stable Isotope Labeled Internal Standards Phosphorylcholine HMDB01565 C00588 10C13-Arginine Spiked Stable Isotope Labeled Internal Standards N6-Acetyl-Lysine HMDB00206 C02727 Homoarginine HMDB00670 C01924 N6-Trimethyllysine HMDB01325 C03793 Homocitrulline HMDB00679 C02427 10C13-Tyrosine Spiked Stable Isotope Labeled Internal Standards Caffeine HMDB01847 C07481 Salicylurate HMDB00840 C07588 DL DOPA HMDB00609 C00355 Selenomethionine HMDB03966 C05335 Dimethylarginine (A/SDMA) HMDB01539/HMDB03334 C03626 Spermine HMDB01256 C00750 3-Indolebutyric Acid HMDB02096 C11284 Acetylcarnitine HMDB00201 C02571 Tryptophan HMDB00929 C00078 L-Kynurenine HMDB00684 C00328 Phosphocreatine HMDB01511 C02305 N-Ac-Arginine HMDB04620 N/A 13C13-Tryptophan Spiked Stable Isotope Labeled Internal Standards Carnosine HMDB00033 C00386 2'-Deoxycytidine HMDB00014 C00881 2'-Deoxyuridine HMDB0000012 C00526 Biopterin HMDB00468 C06313 Anserine HMDB00194 C01262 Cystine HMDB00192 C00491 Cytidine HMDB00089 C00475 Uridine HMDB00296 C00299 isoValerylcarnitine HMDB00688 C20826 8C13-Cystine Spiked Stable Isotope Labeled Internal Standards Neopterin HMDB00845 C05926 11C13-Uridine Spiked Stable Isotope Labeled Internal Standards Glycerophosphocholine HMDB00086 C00670 5-Methylcytidine HMDB00982 N/A Phosphotyrosine HMDB06049 C06501 Succinylcarnitine HMDB61717 N/A Thiamine HMDB00235 C00378 2,3-Diphosphoglyceric Acid HMDB01294 C01159 Deoxyguanosine HMDB00085 C00330 Adenosine HMDB00050 C00212 Inosine HMDB00195 C00294 Glutarylcarnitine HMDB13130 N/A 1-Methyladenosine HMDB03331 C02494 6-Methyladenosine HMDB04044 N/A Guanosine HMDB00133 C00387 Retinal HMDB01358 C00376 Retinol HMDB00305 C19962 Argininosuccinate HMDB00052 C03406 5'-Methylthioadenosine HMDB01173 C00170 N2,N2-Dimethylguanosine HMDB04824 N/A UMP HMDB0000288 C00105 cAMP HMDB00058 C00575 GMP HMDB01397 C00144 Riboflavin HMDB00244 C00255 SAH HMDB0000939 C00021 Cholecalciferol HMDB00876 C05443 Ergocalciferol HMDB00900 C05441 S-Adenosylmethionine (SAM) HMDB01185 C00019 CDP HMDB01546 C00112 Thiamine pyrophosphate HMDB0001372 C00068 Folic Acid HMDB00121 C00504 Vitamin K1 HMDB03555 C02059 Biliverdin HMDB01008 C00500 NAD HMDB00902 C00003 Methylcobalamin HMDB02274 C06453 Cyanocobalamin (Vitamin B12) HMDB00607 C02823 NADPH HMDB00221 C00005 Thyroxine HMDB00248 C01829 FAD HMDB01248 C00016 Adenosylcobalamin HMDB02086 C00194 Ubiquinol HMDB13111 C11378 METABOLITES_END #END