#METABOLOMICS WORKBENCH kuppal2_20180621_090042 DATATRACK_ID:1418 STUDY_ID:ST001004 ANALYSIS_ID:AN001714 PROJECT_ID:PR000679 VERSION 1 CREATED_ON December 17, 2018, 10:01 am #PROJECT PR:PROJECT_TITLE Denver Asthma Panel Study-CHEAR Ancillary Study PR:PROJECT_TYPE NIH/NIEHS 1U2CES026560-01 PR:PROJECT_SUMMARY Urban environments remain a poorly understood toxic environment for children PR:PROJECT_SUMMARY with asthma, where improved exposure characterization and estimation of PR:PROJECT_SUMMARY exposurehealth outcome relationships are clearly needed. The goal of this PR:PROJECT_SUMMARY project is to investigate the interactions between relevant environmental PR:PROJECT_SUMMARY exposures and asthma severity in a year-long longitudinal study of urban PR:PROJECT_SUMMARY children with asthma. Environmental and clinical samples are being collected at PR:PROJECT_SUMMARY 3 seasonal visits. Using these samples, we will measure the effects of multiple PR:PROJECT_SUMMARY relevant exposures (environmental tobacco smoke (ETS), polycyclic aromatic PR:PROJECT_SUMMARY hydrocarbons (PAHs), phthalates, and volatile organic compounds (VOCs)) on PR:PROJECT_SUMMARY biological responses (metabolomics, oxidative stress, inflammatory markers, and PR:PROJECT_SUMMARY endocannabinoids) and asthma outcomes. Our overall hypothesis is that relevant PR:PROJECT_SUMMARY environmental exposures and their interactions drive disease severity in urban PR:PROJECT_SUMMARY children with asthma. We will test this hypothesis by investigating the PR:PROJECT_SUMMARY following aims:" "Aim 1: To investigate how environmental exposures (ETS, PR:PROJECT_SUMMARY PAHs, phthalates, and VOCs) and their interactions contribute to asthma severity PR:PROJECT_SUMMARY in urban children." "Aim 2: To determine if environmental exposures in PR:PROJECT_SUMMARY children with asthma are associated with changes in in biological responses PR:PROJECT_SUMMARY (metabolomics, oxidative stress, inflammatory markers, and PR:PROJECT_SUMMARY endocannabinoids)." Aim 3: To determine which biological responses mediate PR:PROJECT_SUMMARY the relationships between environmental exposures and asthma severity. Aim 4: PR:PROJECT_SUMMARY To compare environmental exposures and biological responses in asthmatic and PR:PROJECT_SUMMARY non-asthmatic children PR:INSTITUTE Emory University PR:DEPARTMENT School of Medicine PR:LABORATORY Clinical Biomarkers Laboratory PR:LAST_NAME Uppal PR:FIRST_NAME Karan PR:ADDRESS 615 Michael St. Ste 225, Atlanta, GA, 30322, USA PR:EMAIL kuppal2@emory.edu PR:PHONE (404) 727 5027 PR:FUNDING_SOURCE NIEHS ES026560 PR:CONTRIBUTORS Andrew Lui (University of Colorado Denver), Tasha Fingerlin ( University of PR:CONTRIBUTORS Colorado Denver), Jonathon Thornburg (University of Colorado Denver), and Dean PR:CONTRIBUTORS P. Jones (Emory University) #STUDY ST:STUDY_TITLE Denver Asthma Panel Study-CHEAR Ancillary Study ST:STUDY_TYPE Untargeted high-resolution mass spectrometry profiling ST:STUDY_SUMMARY Urban environments remain a poorly understood toxic environment for children ST:STUDY_SUMMARY with asthma, where improved exposure characterization and estimation of ST:STUDY_SUMMARY exposurehealth outcome relationships are clearly needed. The goal of this ST:STUDY_SUMMARY project is to investigate the interactions between relevant environmental ST:STUDY_SUMMARY exposures and asthma severity in a year-long longitudinal study of urban ST:STUDY_SUMMARY children with asthma. Environmental and clinical samples are being collected at ST:STUDY_SUMMARY 3 seasonal visits. Using these samples, we will measure the effects of multiple ST:STUDY_SUMMARY relevant exposures (environmental tobacco smoke (ETS), polycyclic aromatic ST:STUDY_SUMMARY hydrocarbons (PAHs), phthalates, and volatile organic compounds (VOCs)) on ST:STUDY_SUMMARY biological responses (metabolomics, oxidative stress, inflammatory markers, and ST:STUDY_SUMMARY endocannabinoids) and asthma outcomes. Our overall hypothesis is that relevant ST:STUDY_SUMMARY environmental exposures and their interactions drive disease severity in urban ST:STUDY_SUMMARY children with asthma. We will test this hypothesis by investigating the ST:STUDY_SUMMARY following aims:" "Aim 1: To investigate how environmental exposures (ETS, ST:STUDY_SUMMARY PAHs, phthalates, and VOCs) and their interactions contribute to asthma severity ST:STUDY_SUMMARY in urban children." "Aim 2: To determine if environmental exposures in ST:STUDY_SUMMARY children with asthma are associated with changes in in biological responses ST:STUDY_SUMMARY (metabolomics, oxidative stress, inflammatory markers, and ST:STUDY_SUMMARY endocannabinoids)." Aim 3: To determine which biological responses mediate ST:STUDY_SUMMARY the relationships between environmental exposures and asthma severity. Aim 4: ST:STUDY_SUMMARY To compare environmental exposures and biological responses in asthmatic and ST:STUDY_SUMMARY non-asthmatic children ST:INSTITUTE Emory University ST:DEPARTMENT School of Medicine ST:LABORATORY Clincal Biomarkers Laboratory ST:LAST_NAME Uppal ST:FIRST_NAME Karan ST:ADDRESS 615 Michael St. Ste 225, Atlanta, GA, 30322, USA ST:EMAIL kuppal2@emory.edu ST:PHONE (404) 727 5027 ST:TOTAL_SUBJECTS 66 ST:STUDY_COMMENTS Both CHEAR and Clinical Biomarker Laboratory pooled plasma samples were used ST:STUDY_COMMENTS for quality control. Study specific sample pools were not created #SUBJECT SU:SUBJECT_TYPE Plasma samples SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE Teens (12 – 17 yr) #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS NIST SRM 19501_1 nist1_1 HRM_Sample_Type:Quality Control "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_001,VT_180424_M342_003,VT_180424_M342_005" SUBJECT_SAMPLE_FACTORS Q-Std Plasma pool q3June2014_1a_1 HRM_Sample_Type:Quality Control "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_007,VT_180424_M342_009,VT_180424_M342_011 SUBJECT_SAMPLE_FACTORS CHEAR PlasmaRef_20160726 chearplasma_1a_1 HRM_Sample_Type:Quality Control "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_013,VT_180424_M342_015,VT_180424_M342_017 SUBJECT_SAMPLE_FACTORS CHEAR PlasmaRef_20160726 chearplasma_1b_1 HRM_Sample_Type:Quality Control "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_019,VT_180424_M342_021,VT_180424_M342_023 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G4M2-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_025,VT_180424_M342_027,VT_180424_M342_029 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1FYU9-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_031,VT_180424_M342_033,VT_180424_M342_035 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G9V7-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_037,VT_180424_M342_039,VT_180424_M342_041 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G1G8-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_043,VT_180424_M342_045,VT_180424_M342_047 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G850-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_049,VT_180424_M342_051,VT_180424_M342_053 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G8A4-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_055,VT_180424_M342_057,VT_180424_M342_059 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G108-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_061,VT_180424_M342_063,VT_180424_M342_065 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G306-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_067,VT_180424_M342_069,VT_180424_M342_071 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G9J3-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_073,VT_180424_M342_075,VT_180424_M342_077 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G900-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_079,VT_180424_M342_081,VT_180424_M342_083 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G6J6-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_085,VT_180424_M342_087,VT_180424_M342_089 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1FYH8-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_091,VT_180424_M342_093,VT_180424_M342_095 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G652-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_097,VT_180424_M342_099,VT_180424_M342_101 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G967-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_103,VT_180424_M342_105,VT_180424_M342_107 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G181-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_109,VT_180424_M342_111,VT_180424_M342_113 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G0G9-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_115,VT_180424_M342_117,VT_180424_M342_119 SUBJECT_SAMPLE_FACTORS CHEAR PlasmaRef_20160726 chearplasma_1c_1 HRM_Sample_Type:Quality Control "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_121,VT_180424_M342_123,VT_180424_M342_125 SUBJECT_SAMPLE_FACTORS CHEAR PlasmaRef_20160726 chearplasma_1d_1 HRM_Sample_Type:Quality Control "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_127,VT_180424_M342_129,VT_180424_M342_131 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1FZY9-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_133,VT_180424_M342_135,VT_180424_M342_137 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G5P4-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_139,VT_180424_M342_141,VT_180424_M342_143 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1FXC0-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_145,VT_180424_M342_147,VT_180424_M342_149 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G6A6-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_151,VT_180424_M342_153,VT_180424_M342_155 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G7U1-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_157,VT_180424_M342_159,VT_180424_M342_161 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G033-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_163,VT_180424_M342_165,VT_180424_M342_167 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G3C5-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_169,VT_180424_M342_171,VT_180424_M342_173 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1GB35-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_175,VT_180424_M342_177,VT_180424_M342_179 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G0N3-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_181,VT_180424_M342_183,VT_180424_M342_185 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G579-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_187,VT_180424_M342_189,VT_180424_M342_191 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G470-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_193,VT_180424_M342_195,VT_180424_M342_197 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1FX76-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_199,VT_180424_M342_201,VT_180424_M342_203 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G8Q9-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_205,VT_180424_M342_207,VT_180424_M342_209 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G1P8-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_211,VT_180424_M342_213,VT_180424_M342_215 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G1R4-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_217,VT_180424_M342_219,VT_180424_M342_221 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G6T4-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_223,VT_180424_M342_225,VT_180424_M342_227 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1FXR7-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_229,VT_180424_M342_231,VT_180424_M342_233 SUBJECT_SAMPLE_FACTORS CHEAR PlasmaRef_20160726 chearplasma_1e_1 HRM_Sample_Type:Quality Control "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_235,VT_180424_M342_237,VT_180424_M342_239 SUBJECT_SAMPLE_FACTORS CHEAR PlasmaRef_20160726 chearplasma_1f_1 HRM_Sample_Type:Quality Control "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_241,VT_180424_M342_243,VT_180424_M342_245 SUBJECT_SAMPLE_FACTORS Q-Std Plasma pool q3June2014_1b_1 HRM_Sample_Type:Quality Control "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_247,VT_180424_M342_249,VT_180424_M342_251 SUBJECT_SAMPLE_FACTORS Q-Std Plasma pool q3June2014_2a_1 HRM_Sample_Type:Quality Control "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_001,VT_180425_M342_003,VT_180425_M342_005 SUBJECT_SAMPLE_FACTORS CHEAR PlasmaRef_20160726 chearplasma_2a_1 HRM_Sample_Type:Quality Control "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_007,VT_180425_M342_009,VT_180425_M342_011 SUBJECT_SAMPLE_FACTORS CHEAR PlasmaRef_20160726 chearplasma_2b_1 HRM_Sample_Type:Quality Control "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_013,VT_180425_M342_015,VT_180425_M342_017 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G397-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_019,VT_180425_M342_021,VT_180425_M342_023 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G199-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_025,VT_180425_M342_027,VT_180425_M342_029 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G8P1-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_031,VT_180425_M342_033,VT_180425_M342_035 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G9E4-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_037,VT_180425_M342_039,VT_180425_M342_041 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1FY00-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_043,VT_180425_M342_045,VT_180425_M342_047 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1FYK1-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_049,VT_180425_M342_051,VT_180425_M342_053 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G6M0-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_055,VT_180425_M342_057,VT_180425_M342_059 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G2W2-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_061,VT_180425_M342_063,VT_180425_M342_065 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G124-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_067,VT_180425_M342_069,VT_180425_M342_071 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G363-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_073,VT_180425_M342_075,VT_180425_M342_077 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1GAV9-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_079,VT_180425_M342_081,VT_180425_M342_083 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G4F7-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_085,VT_180425_M342_087,VT_180425_M342_089 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G6L2-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_091,VT_180425_M342_093,VT_180425_M342_095 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1FYC9-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_097,VT_180425_M342_099,VT_180425_M342_101 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G3D2-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_103,VT_180425_M342_105,VT_180425_M342_107 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G1N2-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_109,VT_180425_M342_111,VT_180425_M342_113 SUBJECT_SAMPLE_FACTORS CHEAR PlasmaRef_20160726 chearplasma_2c_1 HRM_Sample_Type:Quality Control "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_115,VT_180425_M342_117,VT_180425_M342_119 SUBJECT_SAMPLE_FACTORS CHEAR PlasmaRef_20160726 chearplasma_2d_1 HRM_Sample_Type:Quality Control "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_121,VT_180425_M342_123,VT_180425_M342_125 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1FYY0-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_127,VT_180425_M342_129,VT_180425_M342_131 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G785-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_133,VT_180425_M342_135,VT_180425_M342_137 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1GB19-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_139,VT_180425_M342_141,VT_180425_M342_143 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G405-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_145,VT_180425_M342_147,VT_180425_M342_149 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G678-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_151,VT_180425_M342_153,VT_180425_M342_155 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G9L9-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_157,VT_180425_M342_159,VT_180425_M342_161 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1FZL8-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_163,VT_180425_M342_165,VT_180425_M342_167 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G330-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_169,VT_180425_M342_171,VT_180425_M342_173 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G041-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_175,VT_180425_M342_177,VT_180425_M342_179 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G4E9-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_181,VT_180425_M342_183,VT_180425_M342_185 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G7H0-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_187,VT_180425_M342_189,VT_180425_M342_191 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G8X3-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_193,VT_180425_M342_195,VT_180425_M342_197 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1FXX3-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_199,VT_180425_M342_201,VT_180425_M342_203 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G5S7-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_205,VT_180425_M342_207,VT_180425_M342_209 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G6V0-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_211,VT_180425_M342_213,VT_180425_M342_215 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G876-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_217,VT_180425_M342_219,VT_180425_M342_221 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1FXD7-P-00_1 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_223,VT_180425_M342_225,VT_180425_M342_227 SUBJECT_SAMPLE_FACTORS CHEAR PlasmaRef_20160726 chearplasma_2e_1 HRM_Sample_Type:Quality Control "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_229,VT_180425_M342_231,VT_180425_M342_233 SUBJECT_SAMPLE_FACTORS CHEAR PlasmaRef_20160726 chearplasma_2f_1 HRM_Sample_Type:Quality Control "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_235,VT_180425_M342_237,VT_180425_M342_239 SUBJECT_SAMPLE_FACTORS Q-Std Plasma pool q3June2014_2b_1 HRM_Sample_Type:Quality Control "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_241,VT_180425_M342_243,VT_180425_M342_245 SUBJECT_SAMPLE_FACTORS NIST SRM 19502_1 nist2_1 HRM_Sample_Type:Quality Control "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_247,VT_180425_M342_249,VT_180425_M342_251 SUBJECT_SAMPLE_FACTORS NIST SRM 19501_1 nist1_2 HRM_Sample_Type:Quality Control "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_002,VT_180424_M342_004,VT_180424_M342_006 SUBJECT_SAMPLE_FACTORS Q-Std Plasma pool q3June2014_1a_2 HRM_Sample_Type:Quality Control "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_008,VT_180424_M342_010,VT_180424_M342_012 SUBJECT_SAMPLE_FACTORS CHEAR PlasmaRef_20160726 chearplasma_1a_2 HRM_Sample_Type:Quality Control "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_014,VT_180424_M342_016,VT_180424_M342_018 SUBJECT_SAMPLE_FACTORS CHEAR PlasmaRef_20160726 chearplasma_1b_2 HRM_Sample_Type:Quality Control "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_020,VT_180424_M342_022,VT_180424_M342_024 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G4M2-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_026,VT_180424_M342_028,VT_180424_M342_030 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1FYU9-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_032,VT_180424_M342_034,VT_180424_M342_036 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G9V7-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_038,VT_180424_M342_040,VT_180424_M342_042 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G1G8-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_044,VT_180424_M342_046,VT_180424_M342_048 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G850-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_050,VT_180424_M342_052,VT_180424_M342_054 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G8A4-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_056,VT_180424_M342_058,VT_180424_M342_060 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G108-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_062,VT_180424_M342_064,VT_180424_M342_066 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G306-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_068,VT_180424_M342_070,VT_180424_M342_072 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G9J3-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_074,VT_180424_M342_076,VT_180424_M342_078 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G900-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_080,VT_180424_M342_082,VT_180424_M342_084 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G6J6-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_086,VT_180424_M342_088,VT_180424_M342_090 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1FYH8-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_092,VT_180424_M342_094,VT_180424_M342_096 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G652-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_098,VT_180424_M342_100,VT_180424_M342_102 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G967-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_104,VT_180424_M342_106,VT_180424_M342_108 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G181-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_110,VT_180424_M342_112,VT_180424_M342_114 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G0G9-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_116,VT_180424_M342_118,VT_180424_M342_120 SUBJECT_SAMPLE_FACTORS CHEAR PlasmaRef_20160726 chearplasma_1c_2 HRM_Sample_Type:Quality Control "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_122,VT_180424_M342_124,VT_180424_M342_126 SUBJECT_SAMPLE_FACTORS CHEAR PlasmaRef_20160726 chearplasma_1d_2 HRM_Sample_Type:Quality Control "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_128,VT_180424_M342_130,VT_180424_M342_132 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1FZY9-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_134,VT_180424_M342_136,VT_180424_M342_138 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G5P4-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_140,VT_180424_M342_142,VT_180424_M342_144 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1FXC0-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_146,VT_180424_M342_148,VT_180424_M342_150 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G6A6-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_152,VT_180424_M342_154,VT_180424_M342_156 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G7U1-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_158,VT_180424_M342_160,VT_180424_M342_162 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G033-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_164,VT_180424_M342_166,VT_180424_M342_168 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G3C5-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_170,VT_180424_M342_172,VT_180424_M342_174 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1GB35-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_176,VT_180424_M342_178,VT_180424_M342_180 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G0N3-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_182,VT_180424_M342_184,VT_180424_M342_186 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G579-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_188,VT_180424_M342_190,VT_180424_M342_192 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G470-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_194,VT_180424_M342_196,VT_180424_M342_198 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1FX76-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_200,VT_180424_M342_202,VT_180424_M342_204 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G8Q9-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_206,VT_180424_M342_208,VT_180424_M342_210 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G1P8-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_212,VT_180424_M342_214,VT_180424_M342_216 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G1R4-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_218,VT_180424_M342_220,VT_180424_M342_222 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G6T4-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_224,VT_180424_M342_226,VT_180424_M342_228 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1FXR7-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_230,VT_180424_M342_232,VT_180424_M342_234 SUBJECT_SAMPLE_FACTORS CHEAR PlasmaRef_20160726 chearplasma_1e_2 HRM_Sample_Type:Quality Control "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_236,VT_180424_M342_238,VT_180424_M342_240 SUBJECT_SAMPLE_FACTORS CHEAR PlasmaRef_20160726 chearplasma_1f_2 HRM_Sample_Type:Quality Control "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_242,VT_180424_M342_244,VT_180424_M342_246 SUBJECT_SAMPLE_FACTORS Q-Std Plasma pool q3June2014_1b_2 HRM_Sample_Type:Quality Control "Date Analyzed=180424; Batch=1; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180424_M342_248,VT_180424_M342_250,VT_180424_M342_252 SUBJECT_SAMPLE_FACTORS Q-Std Plasma pool q3June2014_2a_2 HRM_Sample_Type:Quality Control "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_002,VT_180425_M342_004,VT_180425_M342_006 SUBJECT_SAMPLE_FACTORS CHEAR PlasmaRef_20160726 chearplasma_2a_2 HRM_Sample_Type:Quality Control "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_008,VT_180425_M342_010,VT_180425_M342_012 SUBJECT_SAMPLE_FACTORS CHEAR PlasmaRef_20160726 chearplasma_2b_2 HRM_Sample_Type:Quality Control "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_014,VT_180425_M342_016,VT_180425_M342_018 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G397-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_020,VT_180425_M342_022,VT_180425_M342_024 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G199-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_026,VT_180425_M342_028,VT_180425_M342_030 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G8P1-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_032,VT_180425_M342_034,VT_180425_M342_036 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G9E4-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_038,VT_180425_M342_040,VT_180425_M342_042 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1FY00-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_044,VT_180425_M342_046,VT_180425_M342_048 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1FYK1-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_050,VT_180425_M342_052,VT_180425_M342_054 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G6M0-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_056,VT_180425_M342_058,VT_180425_M342_060 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G2W2-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_062,VT_180425_M342_064,VT_180425_M342_066 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G124-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_068,VT_180425_M342_070,VT_180425_M342_072 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G363-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_074,VT_180425_M342_076,VT_180425_M342_078 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1GAV9-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_080,VT_180425_M342_082,VT_180425_M342_084 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G4F7-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_086,VT_180425_M342_088,VT_180425_M342_090 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G6L2-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_092,VT_180425_M342_094,VT_180425_M342_096 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1FYC9-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_098,VT_180425_M342_100,VT_180425_M342_102 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G3D2-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_104,VT_180425_M342_106,VT_180425_M342_108 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G1N2-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_110,VT_180425_M342_112,VT_180425_M342_114 SUBJECT_SAMPLE_FACTORS CHEAR PlasmaRef_20160726 chearplasma_2c_2 HRM_Sample_Type:Quality Control "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_116,VT_180425_M342_118,VT_180425_M342_120 SUBJECT_SAMPLE_FACTORS CHEAR PlasmaRef_20160726 chearplasma_2d_2 HRM_Sample_Type:Quality Control "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_122,VT_180425_M342_124,VT_180425_M342_126 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1FYY0-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_128,VT_180425_M342_130,VT_180425_M342_132 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G785-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_134,VT_180425_M342_136,VT_180425_M342_138 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1GB19-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_140,VT_180425_M342_142,VT_180425_M342_144 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G405-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_146,VT_180425_M342_148,VT_180425_M342_150 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G678-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_152,VT_180425_M342_154,VT_180425_M342_156 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G9L9-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_158,VT_180425_M342_160,VT_180425_M342_162 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1FZL8-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_164,VT_180425_M342_166,VT_180425_M342_168 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G330-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_170,VT_180425_M342_172,VT_180425_M342_174 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G041-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_176,VT_180425_M342_178,VT_180425_M342_180 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G4E9-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_182,VT_180425_M342_184,VT_180425_M342_186 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G7H0-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_188,VT_180425_M342_190,VT_180425_M342_192 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G8X3-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_194,VT_180425_M342_196,VT_180425_M342_198 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1FXX3-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_200,VT_180425_M342_202,VT_180425_M342_204 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G5S7-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_206,VT_180425_M342_208,VT_180425_M342_210 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G6V0-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_212,VT_180425_M342_214,VT_180425_M342_216 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1G876-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_218,VT_180425_M342_220,VT_180425_M342_222 SUBJECT_SAMPLE_FACTORS Plasma Study Sample C-1FXD7-P-00_2 HRM_Sample_Type:Study "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_224,VT_180425_M342_226,VT_180425_M342_228 SUBJECT_SAMPLE_FACTORS CHEAR PlasmaRef_20160726 chearplasma_2e_2 HRM_Sample_Type:Quality Control "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_230,VT_180425_M342_232,VT_180425_M342_234 SUBJECT_SAMPLE_FACTORS CHEAR PlasmaRef_20160726 chearplasma_2f_2 HRM_Sample_Type:Quality Control "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_236,VT_180425_M342_238,VT_180425_M342_240 SUBJECT_SAMPLE_FACTORS Q-Std Plasma pool q3June2014_2b_2 HRM_Sample_Type:Quality Control "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_242,VT_180425_M342_244,VT_180425_M342_246 SUBJECT_SAMPLE_FACTORS NIST SRM 19502_1 nist2_2 HRM_Sample_Type:Quality Control "Date Analyzed=180425; Batch=2; CHEAR_Project_ID=2016-1450; Sample.Matrix=Plasma; Raw files=VT_180425_M342_248,VT_180425_M342_250,VT_180425_M342_252 #COLLECTION CO:COLLECTION_SUMMARY Blood plasma samples were collected from nonfasting participants in the Denver CO:COLLECTION_SUMMARY Asthma Panel Study at enrollment (baseline). Blood samples were collected in CO:COLLECTION_SUMMARY tubes containing EDTA and after centrifugation aliquots of plasma were CO:COLLECTION_SUMMARY transferred to 1.8 ml freezer tubes and stored in a -70 degrees C freezer. CO:SAMPLE_TYPE Plasma - EDTA CO:STORAGE_CONDITIONS Described in summary #TREATMENT TR:TREATMENT_SUMMARY Samples were received frozen in aliquouts of <250uL. Prior to analysis, samples TR:TREATMENT_SUMMARY were thawed and prepared for HRM analysis using the standard protocols described TR:TREATMENT_SUMMARY in the Sample Preparation section. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Samples were prepared for metabolomics analysis using established SP:SAMPLEPREP_SUMMARY methods(Johnson et al. (2010). Analyst; Go et al. (2015). Tox Sci). Prior to SP:SAMPLEPREP_SUMMARY analysis, plasma aliquots were removed from storage at -80 degrees C and thawed SP:SAMPLEPREP_SUMMARY on ice. Each cryotube was then vortexed briefly to ensure homogeneity, and 50 SP:SAMPLEPREP_SUMMARY microliters was transferred to a clean microfuge tube. Immediately after, the SP:SAMPLEPREP_SUMMARY plasma was treated with 100 microliters of ice-cold LC-MS grade acetonitrile SP:SAMPLEPREP_SUMMARY (Sigma Aldrich) containing 2.5 microliters of internal standard solution with SP:SAMPLEPREP_SUMMARY eight stable isotopic chemicals selected to cover a range of chemical SP:SAMPLEPREP_SUMMARY properties. Following addition of acetonitrile, urine was equilibrated for 30 SP:SAMPLEPREP_SUMMARY min on ice, upon which precipitated proteins were removed by centrifuge (14,000 SP:SAMPLEPREP_SUMMARY rpm at 4 degrees C for 10 min). The resulting supernatant (100 microliters) was SP:SAMPLEPREP_SUMMARY removed, added to a low volume autosampler vial and maintained at 4 degrees C SP:SAMPLEPREP_SUMMARY until analysis (<22 h). SP:SAMPLEPREP_PROTOCOL_ID HRM_SP_082016_01 SP:SAMPLEPREP_PROTOCOL_FILENAME EmoryUniversity_HRM_SP_082016_01.pdf SP:SAMPLEPREP_PROTOCOL_COMMENTS Date effective: 30 July 2016 SP:EXTRACTION_METHOD 2:1 acetonitrile: sample followed by vortexing and centrifugation #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY The HILIC column is operated parallel to reverse phase column for CH:CHROMATOGRAPHY_SUMMARY simultaneous analytical separation and column flushing through the use of a dual CH:CHROMATOGRAPHY_SUMMARY head HPLC pump equipped with 10-port and 6-port switching valves. During CH:CHROMATOGRAPHY_SUMMARY operation of HILIC separation method, the MS is operated in positive ion mode CH:CHROMATOGRAPHY_SUMMARY and 10 microliters of sample is injected onto the HILIC column while the reverse CH:CHROMATOGRAPHY_SUMMARY phase column is flushing with wash solution. Flow rate is maintained at 0.35 CH:CHROMATOGRAPHY_SUMMARY mL/min until 1.5 min, increased to 0.4 mL/min at 4 min and held for 1 min. CH:CHROMATOGRAPHY_SUMMARY Solvent A is 100% LC-MS grade water, solvent B is 100% LC-MS grade acetonitrile CH:CHROMATOGRAPHY_SUMMARY and solvent C is 2% formic acid (v/v) in LC-MS grade water. Initial mobile phase CH:CHROMATOGRAPHY_SUMMARY conditions are 22.5% A, 75% B, 2.5% C hold for 1.5 min, with linear gradient to CH:CHROMATOGRAPHY_SUMMARY 77.5% A, 20% B, 2.5% C at 4 min, hold for 1 min, resulting in a total analytical CH:CHROMATOGRAPHY_SUMMARY run time of 5 min. During the flushing phase (reverse phase analytical CH:CHROMATOGRAPHY_SUMMARY separation), the HILIC column is equilibrated with a wash solution of 77.5% A, CH:CHROMATOGRAPHY_SUMMARY 20% B, 2.5% C. CH:CHROMATOGRAPHY_TYPE HILIC MS:INSTRUMENT_NAME Thermo Q Exactive HF hybrid Orbitrap CH:COLUMN_NAME Waters XBridge BEH Amide XP HILIC column. 2.1mm x 50mm x 2.5µm particle size with Thermo Accucore HILIC guard column CH:COLUMN_NAME with Thermo Accucore HILIC guard column CH:FLOW_GRADIENT A= water, B= acetontrile, C= 2% formic acid in water; 22.5% A, 75% B, 2.5% C CH:FLOW_GRADIENT hold for 1.5 min, linear gradient to 77.5% A, 20% B, 2.5% C at 4 min, hold for 1 CH:FLOW_GRADIENT min CH:FLOW_RATE 0.35 mL/min for 1.5 min; linear increase to 0.4 mL/min at 4 min, hold for 1 min CH:COLUMN_TEMPERATURE 60C CH:METHODS_FILENAME 20160920_posHILIC120kres5min_ESI_c18negwash.meth CH:SOLVENT_A LC-MS grade water CH:SOLVENT_B LC-MS grade acetonitrile CH:METHODS_ID 2% formic acid in LC-MS grade water CH:SAMPLE_INJECTION 10 uL CH:ANALYTICAL_TIME 5 min CH:SAMPLE_LOOP_SIZE 15 uL CH:SAMPLE_SYRINGE_SIZE 100 uL CH:CHROMATOGRAPHY_COMMENTS Triplicate injections for each chromatography mode #ANALYSIS AN:LABORATORY_NAME Clinical Biomarkers Laboratory AN:OPERATOR_NAME Vilinh Tran AN:DETECTOR_TYPE Orbitrap AN:SOFTWARE_VERSION Xcalibur 3.0.63 AN:ACQUISITION_DATE 4/25/2018 AN:ANALYSIS_PROTOCOL_FILE EmoryUniversity_HRM_QEHF-MS_092017_v1.pdf AN:DATA_FORMAT Profile AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive HF hybrid Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:ACQUISITION_DATE 4/25/2018 MS:CAPILLARY_TEMPERATURE 250C MS:COLLISION_GAS N2 MS:DRY_GAS_FLOW 45 MS:DRY_GAS_TEMP 150C MS:MASS_ACCURACY < 3ppm MS:SPRAY_VOLTAGE 3500 MS:ACTIVATION_PARAMETER 5.00E+05 MS:ACTIVATION_TIME 118ms MS:INTERFACE_VOLTAGE S-Lens RF level= 55 MS:RESOLUTION_SETTING 120,000 MS:SCANNING_RANGE 85-1275 MS:MS_RESULTS_FILE ST001004_AN001714_Results.txt UNITS:Peak Area #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak Area MS_METABOLITE_DATA_START Samples nist1_1 q3June2014_1a_1 chearplasma_1a_1 chearplasma_1b_1 C-1G4M2-P-00_1 C-1FYU9-P-00_1 C-1G9V7-P-00_1 C-1G1G8-P-00_1 C-1G850-P-00_1 C-1G8A4-P-00_1 C-1G108-P-00_1 C-1G306-P-00_1 C-1G9J3-P-00_1 C-1G900-P-00_1 C-1G6J6-P-00_1 C-1FYH8-P-00_1 C-1G652-P-00_1 C-1G967-P-00_1 C-1G181-P-00_1 C-1G0G9-P-00_1 chearplasma_1c_1 chearplasma_1d_1 C-1FZY9-P-00_1 C-1G5P4-P-00_1 C-1FXC0-P-00_1 C-1G6A6-P-00_1 C-1G7U1-P-00_1 C-1G033-P-00_1 C-1G3C5-P-00_1 C-1GB35-P-00_1 C-1G0N3-P-00_1 C-1G579-P-00_1 C-1G470-P-00_1 C-1FX76-P-00_1 C-1G8Q9-P-00_1 C-1G1P8-P-00_1 C-1G1R4-P-00_1 C-1G6T4-P-00_1 C-1FXR7-P-00_1 chearplasma_1e_1 chearplasma_1f_1 q3June2014_1b_1 q3June2014_2a_1 chearplasma_2a_1 chearplasma_2b_1 C-1G397-P-00_1 C-1G199-P-00_1 C-1G8P1-P-00_1 C-1G9E4-P-00_1 C-1FY00-P-00_1 C-1FYK1-P-00_1 C-1G6M0-P-00_1 C-1G2W2-P-00_1 C-1G124-P-00_1 C-1G363-P-00_1 C-1GAV9-P-00_1 C-1G4F7-P-00_1 C-1G6L2-P-00_1 C-1FYC9-P-00_1 C-1G3D2-P-00_1 C-1G1N2-P-00_1 chearplasma_2c_1 chearplasma_2d_1 C-1FYY0-P-00_1 C-1G785-P-00_1 C-1GB19-P-00_1 C-1G405-P-00_1 C-1G678-P-00_1 C-1G9L9-P-00_1 C-1FZL8-P-00_1 C-1G330-P-00_1 C-1G041-P-00_1 C-1G4E9-P-00_1 C-1G7H0-P-00_1 C-1G8X3-P-00_1 C-1FXX3-P-00_1 C-1G5S7-P-00_1 C-1G6V0-P-00_1 C-1G876-P-00_1 C-1FXD7-P-00_1 chearplasma_2e_1 chearplasma_2f_1 q3June2014_2b_1 nist2_1 Factors HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Study HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control HRM_Sample_Type:Quality Control 1-Aminocyclopropanecarboxylic acid 59083048.4 91105585.1 59801565.7 60410668.2 100793750.1 46923082.7 39467550.5 58792020 73098026.4 48497580.9 66217196.6 64827395.3 62447380.8 56351644.2 49500632.4 49357551.1 66589545.1 56412558.5 55380557.4 64421854.8 65030222.7 63803907.4 41854599.9 52337598.7 45859262.8 47323462.6 39663586.8 86830270.1 52910360.5 78146093.3 55898098.1 48644716.8 72321596.5 66683670.8 85784007.3 91430596.3 98789132.6 84077766.3 63000804.1 79596681.4 71871316.3 113036201 92655815.7 64163646.1 61553722 58511591.6 73855835 44429629.6 87749533.7 108378928 50345372.6 103090758.8 46530238.3 70959561.6 85459585.3 43571117.1 32378890.6 61941999.1 56027413.9 91615260 66739823.2 67452697.6 66389593.9 59578233.7 72950154.2 46398356.2 87024513.5 75620379.6 57854630.5 69247844.2 78377003.5 72100087.3 44648175.1 66242400.5 64393130.5 76878548.6 84054080.6 42340844.9 56984901.4 53261933.3 64917473.6 65676991.4 100200151 55133320.6 Ketobutyric acid 0 0 0 2974212.1 0 0 1224611.3 3805259.9 1137742.3 948399.7 1878415.1 1119477.6 0 2253698.5 1089437.6 1236873.9 1852846.8 1766870.1 0 0 0 0 3018176.1 2106826.7 0 1900799.3 939765.7 0 0 1648254.7 2383077.1 1344854.1 1582838 2817810.4 0 3331664.7 2975725.9 1189193.5 2368521.2 1663626.5 1443221.5 3446750 1771929.1 1288932.9 2666226.4 0 0 0 752814.4 1937548 1934866.2 1661029.7 1452628.1 1239425.1 0 2177669.9 2668989.7 2094654.3 3168233.2 0 0 813330 726050.6 2597864.7 810918.7 1852826.3 2751539.4 2541524.1 2944971.5 2376376.3 874267 3077894.3 2339104.3 2535623.8 869004.1 1670204.3 2842707.8 2450110.8 1769151.6 2323090.6 2417085.5 0 0 2046187.7 Cadaverine 2632915.6 2261926.5 1159669.8 1063198.4 716089.5 591168.1 684097.6 601013 481162.5 821707 2956888.3 1202176.5 2118357 766332.7 694088.8 661452.8 520114.5 1646723.5 742420.2 230415.3 608950.5 383336.3 801780.4 411525 1030167.8 685230.9 826844.5 805976.1 328386.7 414416.4 1294945.8 1564735.7 575838.2 492253.7 362103.3 280756.4 1024871.1 648649.8 787347.4 1048515.8 571931.8 1300970.5 841130 1384007.1 599991.3 444374.9 2162548.6 505754.5 449311.4 647396.9 759199.1 1088381.6 716707.3 538916.8 407209.6 435364.7 1109092.9 2648709.4 2439161.9 402105.4 1318794.9 1812266.7 612234.1 1278148.3 1365484.7 714116.2 537344.8 2980479.3 390278 586201.9 557853.7 612429 459818.2 490468.5 461634.2 797900.7 660556.2 636589.6 1473815 763665.6 516344.3 1008422.1 672817.8 762730.3 Serine 407315491.6 568218742.9 397490751.9 393688319.9 665006763.1 323541654.9 423427274.4 600765064.4 690854907.2 460243503.3 447563492.9 363296266.9 585984406.4 507175621 245839005.9 493514975.4 465530575.4 422014364.9 585083531.8 656591934.5 408281737.8 406441417 420467635.8 469388712.1 358853553.5 497980430.3 419746370.9 569480370.4 429917628.7 603834502 501913561.3 582443768.5 536086080.8 535187352.7 545797346.1 615177155.3 626637835.7 663384187.8 651800375 455514840.8 454207316.3 666190469.5 536595575.5 395256643 394772234 652956303.4 577268142 532110053.7 583854417.8 796334179.4 420076010.4 658427729.7 385591542.1 639591492.6 688329335.7 385485063.9 549671324.8 491665691.7 480904987.6 578201055.2 518714744.3 404501062.6 398753243.9 549982539.2 599442944.7 408198429.9 626874204.3 495047129.8 553203616.2 798294825.7 495326985.3 522239913.8 417045268.1 431133747.9 469325436.5 657822410.4 607645767.8 449794774.7 558692808.4 387058029.8 366944954.8 367417625 533825645.4 399276079.2 Benzylamine 1847655.4 471094.1 2150040.3 1808524.2 182822.2 311838 3476362.5 1455723.2 1522733.8 284550.1 1842987.4 319209 373251.9 315824.5 309122.2 12217853.9 4592255.9 4806924 275398 8651256.7 1955997.8 2022647.7 490894 10495508.9 322922.5 401852.6 280207.7 392446.3 325672.3 673388.3 295775.2 1670565.8 235158.8 350927.1 193076.4 8202526 380802 1110842.5 160595.8 1792126.4 1788265.2 1171892.1 798764 153792.3 1151396.2 160118.7 132931.6 171287.7 3905540.3 9259184.7 1589041.1 167129.5 180464 2054098.2 15141819.3 2180396.1 2437547.9 174869.2 132709.1 1325734.6 4072546.6 1113237.7 1216165 29641.2 208518.8 170905.9 85770.4 3980437.7 13071.4 17012.5 28593.6 8837647.7 1746283.7 61027.4 6341925.5 5731357.3 25807.8 4561503.9 4069760.8 4917.8 1370784.7 1037203.7 7973.3 1894516.6 Hypotaurine 3165161.9 16216265.2 2844857.3 2586453.9 5493529.9 9174037.9 7618232.4 8377905.9 5902258.1 2628915.3 4856695 3952029.7 8732161.6 6642372 2979434.6 9101616.9 8554395.7 3768260.8 5195995.9 6416327.1 2771684.4 2654173.8 3207394.9 4887108.4 2824773.2 8031797 4244413.9 5189423.5 3947372.6 8609852.5 8595351.5 6482293.5 7862822 7394675.3 13726507.6 7265070.6 4307469.4 5021303.7 576998.6 2830523.2 2453825.7 17393407.8 16248299 3265459.7 3124141.7 2969430.7 3616168.2 5840739.9 5149367.8 3131869.7 4520205.3 3835556.7 1745602.1 8114882.8 7843917.7 3946428 2454244.5 4392564.5 1382910.9 7662094.4 5631834.5 3214045.8 2950011 7931253.1 5022471.9 6082866.6 15316714.3 6806098.6 4085083.1 4005745.4 3027523.9 11231742.2 6891524.7 7048718.3 10867792.5 7984876.1 6155282.9 7594189.4 3673371.5 4853995.4 3402587.8 3317277.3 15900895.3 3490957.1 Cytosine 2351471.3 2424968.7 687421.8 5936806.4 1941219.7 1530447.3 1533217.3 2403809 2903874.9 1770426.6 1584006.6 271766.4 2573566.3 975486.7 1522468.7 637584.3 2569265.7 1867624.1 3277373.1 1657290.9 1698077.4 1933714.7 594385.3 2453712.8 1763299.1 1144276.9 2016041.8 3089074.5 1930590.7 3256980.4 1838940.3 2326593.4 526034.9 1016553.8 0 4149124.9 492094 3709220 1852669.6 1079239.9 2753334.8 57573 1688434.6 528595.4 2704478.7 1301688.2 1967410.1 2556336.7 1196615.5 1513416.9 921594.8 2587628.3 1333474.5 1322724.2 1110395.5 2284810.7 1596401.5 1017639.4 1924286 2043790.4 7432834.6 2066508.6 2510572.8 1741504.7 3013066.2 973568.3 779778.3 2207906.5 1856080.8 1068783.7 2349460.2 829740.4 2110533.6 1378120.7 2529659.2 2469507 2067339.6 6186509 1121152.9 1271988.7 1396593 1899736.8 486466.8 1153197.5 Histamine 38085438.9 31014276.8 35128898.8 33743716.8 45669580.7 17734953.3 20518856.3 16928706.7 48852112.8 23295494 21126380.9 47077038.8 36741639 36871666 38813832.7 27311156 32208125.3 34946617.5 40492867 43509183.8 36942557.6 36790319.5 29552915.8 31051229.5 21957502 22730618 14132452.1 53911451 41842462.7 32329544.7 20151828 28256336.8 43128364 23155386.8 33355503.1 37585980.5 46377347.2 50532929.6 44906169.5 45294908.1 43036825.2 41791173.7 31256587.1 34571972.3 34319873.2 39216362.7 39307628 41177618.8 38030421.4 54622641.6 28034350 76962276.5 41856057.6 52316782 46285088.2 29354538.3 28171332.5 22441723 42887392.6 39563550.2 47265194.2 37583063 35869141.5 33540043.6 29401216.4 18730139 29289894.2 38412162 44725935.8 43754443.3 38221909.5 28138436.6 26037866.7 29915841.6 27574521.7 39494177.6 28901797.5 13756820.3 25898582.4 31573080.6 31835401.5 32528432.6 31786473.3 40936206.6 Uracil 2039715.7 4851785.6 2073727 2466732.6 0 4945690.2 6159734.2 5631163.7 2228182.6 4559344.1 9251758 5038568.1 5192269.5 2352486 2957849.7 3545303.5 4833598.5 2680221.9 4527598.1 4607143.3 2376308.5 2195727 6217840.1 5328195.8 5620362.8 7944801.8 3502250.5 3216203.7 4628186.8 8100218.7 4820179.4 1707405.1 8548878.1 10136391.5 3632260.4 3016676.3 5616902.2 2462058 3845165.5 2050782.2 2139965.4 6320019.8 5853279.7 1871636.3 2886362.1 6009802.6 5716864.1 2867647 5695952.4 4183035 5207965 1063125.4 5740365.9 5263981 7890201.3 5235790.2 2732346.3 4149857.3 5139534.6 3496455.7 5810184.8 2439407.8 2253363.6 3682981.3 2917543.5 5992197 8766690.8 7406591.8 1333358.9 5261245.7 2026769.8 2145531.7 4817031.1 3921081 5084221.5 3293079.9 3115658.4 7142310.2 7039574.4 8086894.5 2065375.5 1681686.8 4392141.2 2626700.7 Creatinine 2877006975 2704032755 3071178154 3131827044 3115616869 2858361131 1856669150 2403327081 2738804631 3431694993 2633741981 2454574677 3721543519 2034393156 4467971864 2950812661 3268669542 2918548726 1968668907 2392050023 2922362706 2913556472 1983900766 3491106637 2844226001 2480977763 2786162827 3751418344 3164611563 3990585710 2040537979 2492325026 2431679536 3552913959 1994069571 2569904754 2266847139 3087685561 3803207773 2854272534 2956058598 2929895080 2783706334 2984685731 2921548818 1945247796 2719504802 4312165273 2904644647 4666506609 1908213706 2813644987 3200349743 2688589882 3581138866 2380713725 2608283893 2848086961 2942415973 2767066855 4034771864 2933014160 2837405235 3218216872 2263622971 2392978522 2019569455 3892426489 2532987856 2864291111 3066032073 3368088888 2262896120 2282371289 3634409972 3188039073 1928104159 3186817444 2691324189 2072654077 2828488636 2800454527 2500013396 2955694307 Dihydrouracil 2362502.8 5818563.4 1465287.6 3208156.6 2534364.2 1717801.4 1986089.1 2064761.2 1152671 1706150 8467330.4 1980202.5 1811866.1 1427292.3 1565245.2 2328493.8 1398276.2 1550467.5 1368044.3 2501154.7 754280 1137861.6 1589689.7 1594808.7 1353537.3 1690606.7 1194055 1595578.5 2084737.7 2193521.7 2345418.8 1083933.4 2685878 3136720.1 1354786.8 1026547.9 1663318.7 1840977.6 882456.2 1049873.1 994537.6 5839928.8 4844582 1075696.3 2186126 1818798.6 3052766.3 1488463.4 1188088.2 2141499.7 1716281 2086600.3 1089281.8 1522300.1 2449069.9 1797322.3 1130877 2466854.6 1570704.2 1027404 8625640.9 1929111.8 1130896.6 1542993.3 1395799.6 2353141.8 6381273.9 2017123.7 1286349.6 1738632.4 919682.7 1463382.8 2359606.7 2118237.9 1788428 1424615.8 1065555.5 1825947.5 1775476.6 1376802.7 1361245.5 1464142.3 4092521.8 2333852.9 Proline 1029543492 1243654809 870923521.9 846395126.7 2246084445 846544837.7 591392258.9 1430734302 1088982160 1007513171 1206020322 902561345.7 1136321604 1598911902 1041795873 940374614.1 853623722.7 1191522182 1081092313 1238558504 889263676.8 893005855.7 1165777151 1028896838 1067892755 954106860.8 1221225310 1274366281 1063438219 1698099701 1152054088 1257542261 1732456550 1818633064 2431984959 2220198549 1686267776 1830087584 1025835109 1031784585 958493110.5 1523663854 1225061777 902863826.2 851881796.4 1114279054 1044199070 1605316659 1459967886 1603871685 1172462031 1336130964 913940038.1 1845095045 1166843733 1468603626 1660291470 1711643190 1488069390 1432639231 999880445.3 904555690.2 875293015.2 1382571440 1736061215 631541688.8 1914600278 2326362668 1190692598 969990895.9 1356391073 1370342219 1290946012 1045891376 1152239694 1848514377 2809440534 824965619.6 1020378344 793092756.3 855810535.5 856629760.9 1274846699 1165990296 Acetylglycine 2191502.6 2343689.8 437098.7 3889240.8 284805.7 1206551.4 405816.7 1172472 365023.1 1941844.3 422359.7 348162.7 971438.3 823145.9 946393.2 2362507.3 1626377.6 3311618.2 1687648 1053664.4 4622768.6 6240096.6 1251499.6 1481919.9 3552603.6 1205438.7 372380.3 2457803 6274542.4 1215981.7 1319296.3 863369.2 2490667.4 5480714.7 2484262.9 383519.8 1083972.6 1570444.7 997938.8 1095972.6 1227040 1312599.1 49247.7 144862.6 5513992.1 2148779.2 2032825.8 4009959.3 968682.6 2346151 1097479 1240730.7 1642853.9 1258861.7 2388880.9 1514194.1 1619124.4 2318005.3 6842597.6 1438508.1 1656801.9 1216759 2839529.6 1939164.7 1039813.3 1370200.6 1951715.2 1199284.8 74938.7 129965.5 2131216.2 1096367.5 903496.9 741748.4 1543253 2607076.8 1858832 2280269.8 1544459.7 884576.4 1063649.7 1101162.3 914816.3 1854285.7 Guanidoacetic acid 28847144.9 20414376.9 23432219.4 22685771.7 29884829.1 13694373.1 17206317 19305516.9 29568468.7 25328862.7 25217984.4 20232205.6 32989372.2 24564854.9 25173042.9 23999852.5 23095723.9 21131724 25386066.3 23123504.1 23569081.6 25268440.9 20126284.8 22546291.1 21816532.3 22234787.6 22313579.5 27383458.4 22771534 23841940.3 24121766.2 24752276.4 29395576.8 24853963.5 28287697.6 22959410.2 29014476 29172795.9 24587197.2 25082018.1 26632132.6 20828248.9 19525382.1 22226703.5 23854790.7 20630263.1 27618977.5 28050504.2 27020006.8 30354738.6 23308661.6 23728558.7 29377552 30696196.6 30224449.3 22119400.2 29146213.1 22471286.5 28598183.6 26600169.3 29659944.9 24866994.3 24061441.1 24047255 24136834.5 17495500 25564127.4 28608106.1 23256875.6 24732205.1 23326808.8 22605435.2 17538211.1 23567559.8 26929766.7 29794695.7 24336750.1 16710809.7 19835557.8 17869120.7 20778527.3 21122776.3 20982260.2 27639018.6 Indole 18998562.1 27723351.1 22273989.3 22034879.9 34062832.4 31108967.6 33432174.8 43471439.6 50562070 28970066.3 34545698.5 43055918.1 32953022 35353547.1 36258834.4 35244955 32190257.8 37659738.3 33829889.4 37555583.1 21405493.2 21812922.9 36247636.1 41174369.5 29119421.8 37302055.8 35924132.8 35606396.6 33087161.1 34805684.3 33275191.1 43123804.3 41241684.9 36699796.7 50243094.1 39241571 34523331.1 34443643.9 30166838.6 23377872.8 20590407.8 35001944.4 32800384.5 20630384.6 24321511.3 31954275 35777359.9 37449717.9 40688048 40850305.1 38828385.8 48219887.1 23458655.3 35176436.3 34345077.1 34399446.1 40406377.4 46602452.1 32103077.6 36005986.1 32182754.7 20719546.5 22710348.7 39759510 39545446.4 31188047.9 36186879.6 38751162 38536915.7 35134474.7 35225297.5 30208195.5 31261027.6 30724605.8 39988479.7 44061374.3 40689268.4 37877874.1 31945727.9 33713056 20173030.1 18725690.6 29290502.1 27597511.4 Niacinamide 8472348 44084830.4 9886176.2 8960960.3 4943889.9 10858993 14430447.3 13921087.5 12317592.9 15818867.8 44074039.2 15354374.3 13125541.4 9017484.3 7009910.9 14325725.8 28465009.6 6833180.2 11623418.5 13104179.9 8325173.6 8017051 19674356.3 13003097.6 12567315.8 8246630.7 8974209.5 6921766.5 14810812.1 23760469.5 22359188.4 9443222.8 23952445.9 15793554.7 30272435.6 22261648.4 11270293.5 14612992.1 8496864.2 8498322.9 8593243.7 51511177.7 43172902.2 10626673.1 8409522.7 19971310.9 8803585.3 15553406.5 11001138.2 9924339.5 16484067.3 8823396.5 11264881.6 17261179.1 15792475.5 11490215.8 12310686.8 15352759.8 8646263.2 10656510.3 13324366.4 8378977.1 7942776.1 12776808.1 15563503.5 14525168.1 64338181.4 10943427.4 11979691 8189579.9 11103120.9 16712930.2 28504920.5 19361424 16179430.4 12760187.7 13410256 29958908.5 19147052.8 9665113.1 8856928.4 9019920.1 40108823 8422131 Taurine 46873200.7 146401835.2 29439751.3 30507473.7 39675789.9 79431281.6 92891377.2 81126256.3 77015444.6 72856156 143889028.6 63268169.4 64294370.8 72421563.1 62222230.2 86742146.9 115273810.2 79972994.1 76811546.9 104065480.3 32659287.3 32878923.3 82432407.9 73755282 87709268.8 83293888.8 91489079.2 74287833 61207596.9 121165968.9 72861932.7 93978129.5 112336577.6 74614455.8 177836702.1 116896407.2 52271434.6 71138349.8 62306632.6 35337210.2 33929785.8 143797163.4 140229989.2 30416233.4 37012258 74341460.5 79570533.2 44076201.9 66770897.9 60895008.4 96573002.9 84661082.3 61740740.2 90306310.6 109687408.4 88041039 49858746.8 81876043.9 67370591.8 102069472.8 102203367.2 35034013.6 36847305.2 106292762.5 93611739.1 86093670.3 187229144.9 65283455.8 83379219.6 61998788.4 118063921.4 84274792.4 143553658.8 67882971.7 85206493.4 81742900.7 59144434.8 130492155.9 90787905.3 46083676.3 34479455.5 34158227.6 138706511.2 44125583.2 Methylhistamine 0 1811516.2 594208.5 1721459.6 0 1779942.6 2079793.8 2135021.5 257656.1 1188437.5 434387 8649133.6 2337482.6 1008723 1686499.4 2537139.8 3501821.4 3933778.4 69841.1 1398852.7 1679061.6 1709541.2 252545.1 1733226.3 235126.9 846896.4 1362258.8 2504242 2711445.7 2805927.8 37816.1 1641066.5 1639564.9 1560564.6 1793462.3 2588693.8 2973895.2 3115163 2178034 2098614 2274078.8 2861156.9 1957540.2 1747875.9 1631783.4 1813849.8 2608210.4 2835692.3 1051633.3 1979993.7 1613051.4 13818442.7 698980.7 1111730.2 1888066.3 1943748.9 2151256.9 933961 3100160.4 2685458 1655452.9 1910837.5 1765596.4 1525646.8 3388764.4 808437.5 1225798.6 1812175.4 1224723.7 615585.8 2402134.2 1740318.9 1758118.7 1007266.3 2185677.8 2453662 596528 1758645.8 1517941 1410428.3 1404302.3 1679417.5 1986268.4 1862156.5 Pipecolic acid 194040983.6 298293761 221279730.6 216784537.4 305549745.5 221445914.9 177893737 333050040.7 311102695.5 261706308.8 231633523 381541702 312925441.6 318850496.5 272740295.8 282120970.2 295067261.7 221586321.8 240363526.3 211671838.7 244518848.6 240109476.2 257787553.8 323935982.1 312120697.4 321881160.3 224242001 316590149 257233751.1 299478313.1 211847920 872124595 423154875.5 343978576.2 487698936.8 1144210479 327624731.8 434236528.3 315300405.7 290216378.5 279305162.3 410416496.7 349081785.2 195970889.8 178657961.7 376740224.7 272996807.8 304206915.6 304208715.3 367776481.9 595528951.2 693368735.5 366291466 556611628.8 396634332.8 484766351.2 282414990.6 454158283.2 419005177.1 424827050.1 310440235.4 225136548.2 200093586.5 453867228.9 410452205.4 0 337204978.6 353419370.3 220733724.9 291894981.5 346567554 227042916.7 710230932.3 277727293.3 296362929.7 447765695.1 297368759.7 229582166.1 200494390.7 235612132.4 151596934.4 151093631.3 333968982 246405622 Creatine 366387202.5 964431216.6 383857355.7 387043621.9 470061448.1 860922919.4 780686336.3 674160344.8 558679701.1 456031604.8 349065447.7 789869562.2 679298289.1 574305707.7 400751291.1 898145276.8 1569514982 474481060.3 938879435.5 821788064.7 392046445.1 394781170.4 559136071.1 413897938.3 382188084.9 309290305.3 389771605.3 601130074.3 1339605084 264117991.2 868114376.7 1182783607 659678445.6 198462565.3 726712164.6 1532857399 604699805.4 1055876281 202253479.6 434369470.1 390914616.1 1233461361 1010587063 382613944.4 381379821 947492178.6 689129067.2 233408094.2 643175232.3 229293717.5 842278247.5 2142777193 297660723.2 692160102.3 982234191.9 662477352.9 604247155.8 972008152.7 638099963.5 1152628004 843119898.8 406825294 366108028.1 463212242.7 993092902.1 502741409.6 350612271.8 364552859 721959118.1 592099359.1 578037571.1 929146962.2 894540102.7 423677916.4 423381683.9 1257491296 391571607.4 1113417027 292432884.5 714972779.2 386460437.5 387025134.3 1063160062 451327015.7 Ornithine 424072250.6 616705417.5 297222027.4 305540861.3 394140171.5 277030033.2 222777661.1 731262579.5 386955808 385820902.6 691457651.4 407428074.1 567068941.3 631143519 355951717.2 294338710.5 381083627.7 411260924.2 387163658.1 446446449.9 322894950.4 340749238 367518114.5 460943117.5 416233961.2 499987581.4 354130863.9 430229145.1 251075498.3 463685077.2 530318843.7 607480805.8 650150376.5 837253070.8 856064892.3 1187419480 697403675.5 708340096.6 407442041.6 405747273.9 374455313.8 845789657.1 718657447.3 283941458.9 281235438.3 343600064.1 328342052.1 596350668.9 523596407.7 554190887.7 669970275.1 790356044.4 330202527.2 897852507 568015283.3 369694843.6 708224207.9 693007895.3 350045017.1 658878536.1 543019733.9 315438528.5 303470199.3 628682773.8 863260169.2 248712446.1 868703903.7 622882397.5 386444839.3 289048797.9 448364851.2 626484314.8 621620569.8 418752813.3 581422489.1 756670442.7 475869120.2 529885714.9 459529003.9 127365701.9 238063756.7 249714555.2 699262795.3 379501336.8 Aspartic acid 19055742.3 112589179.6 28416495.8 27626372.8 10583315.5 9182530.9 9848669.4 11639435 12993029.8 13114831.2 28858482.8 12666949.2 12732707.5 11877197.9 10609758.2 8144556 13622299.3 9138600.4 8897614.8 13184689.8 29723319.1 32550812.2 12629436.3 8345942.9 8780000.5 8745962.7 11396222.8 12378073.8 8226258.8 18513571.7 12719708.5 9926985.9 23780012.7 15787578.7 26368132.6 33641127.4 16935172.5 16923413.1 13580439.6 35547824 37607774.1 151241473.1 133260727.2 33377852.7 34950055.3 12487381.8 9026291 11512337.3 11423322.7 9181414.8 16624081.6 23391316.6 7942245.1 23167621.8 13705502.2 10034627.7 11670973.2 18086073.8 11410588.1 20936054.8 21695674.4 32257136.9 35147085.2 18430720.9 15904856.8 9351753.3 35594583.6 20101835.3 15203223 7791675.6 8650907.2 12255870 15854479.4 10737080.7 11733297.5 13735020.8 9475593.8 12311357.4 14724892.2 8445366.3 27476575.4 27801808.7 130076800.3 20201586.8 Homocysteine 4995465.9 3192854.8 2987305.3 3046062.2 2413379.4 749134.8 1514941.9 11588469.4 2076173.1 2466289.2 3736113.4 2459948.2 3122362.9 3504918.1 1860047.3 1217958.4 2145454 5781833.6 2658287.8 2454670.3 3102427.6 2963689.8 2980723.2 2453043.2 9399118.8 1022869.1 910956.1 3020855.3 2800158.5 2545568.3 1392784.4 2161365.7 1866402.3 1399350 9339484 961665.9 3242052.4 7184913.5 5572365.1 3601401.6 2702054.3 2700066.1 2704251.8 2604255.7 2788514 1527262.7 1600426 12653990.9 1498412.5 2265101.7 1876992.9 2157697.8 2163759.3 1575871.4 2662582.8 2041802.3 12814253.1 1884488.6 2433955.2 2623305.5 4810188.4 2651424.2 2748447.1 4133815.1 2253288.3 7584948 2061800.3 1713188 2298460.8 2297165.6 1733523.6 2325178.5 1859233.1 3018008.7 5233369.2 4792275 10190272.5 2464083.6 1845404.8 1741227.3 2652166.9 2670013.7 2686849.2 3339893.1 Hypoxanthine 65924975.6 768468033.2 43158333.8 41381479 43510279.4 156853062.4 162114906.4 160005615.9 89351187.6 182463252.2 1231537817 62761446.7 162939026.8 144152354.3 62322204.1 133509046.4 221370256.6 76501360.3 49060989.1 174608772.6 40955748.8 41291772.1 215704446.4 137030390.3 234220931.4 231659583.5 134713694.7 73368850.3 55381938.6 384418964.2 204558137.8 153140354.8 328293177.6 173619952.3 434908035.8 311550765.2 97165815.2 193550445 41720397.4 39057649.1 39530753.4 813152253.1 748595981.2 41758314 39457763.3 190550958.7 117536296.6 90163381.9 145645610.5 121988791.1 250357173.4 46688696.6 76612780.5 157888091.8 191651127.3 115991345.7 146140490.2 141853608.1 46520601.8 117286129.6 187080360.4 38551736.9 38445080.1 292418607.5 255108271.5 246246599.9 1340605403 194804546.9 67488062 63975196.2 154668089.4 130757268.3 397394280.7 132262439.9 173535882.2 179886936.5 120967643.4 345167709.2 328042259.7 57351445.7 37666845.3 36803491.8 678596634.9 79245898.6 Urocanic acid 1659938.2 8547232.9 389584.1 392271.6 3042802.9 2223717.6 7722394.1 2690070.3 3143701.2 3649141.6 10285271.4 3838939.3 6839029.7 7026486.6 1439277.8 9649654.2 3477729.1 2497894.4 4275149.4 5972919.7 1472437.6 1720365.3 5120441.3 4976304.3 2469128.1 2968885.1 3817893.9 11404666.1 6924296.3 1468297.7 3827390.7 1872708.1 9213654 4782151.7 8645806.6 2249970.8 5447061.6 1247461 1508249.5 1095582.7 1302212.8 10665311.9 6117296.5 1584522.3 464250.8 6079596.7 11214563.8 5031903.4 3693164.9 2314546.3 5318277.7 2248272 10370076.6 4284874.7 8128969.5 3965908 5810302.4 3542017.2 2681930.4 6806792.3 3391604.8 2419476.4 507746.9 4341862.3 5435833.5 3013913.6 7755919.7 3967313.3 9055500.8 2734788.4 592371.8 2527334.9 632881.2 14042348.5 2916605.6 3576169.2 2124910 3043537.1 2625244.6 6872110.7 599776.2 665635.9 6069159.1 2233017.9 Glutamine 4489936272 1541242774 2388053273 2356247246 5696456747 3858095143 4510163881 4777130092 4426667849 4730330691 4279997879 4809304474 5486503365 5126854875 4302824403 4796459468 4893987873 5413489222 6364733073 5691199717 2499962386 2465830370 5021455786 4792655860 4509590977 4155019387 4063387483 5320705717 5071581133 6314316998 4789285602 5175372299 6373232372 6991596541 6616647905 5190760120 6838675995 5579471017 6744894274 2902154305 2742328464 1998376240 1944655574 2627279448 2546879778 5718144443 7486356166 8012730087 5787261264 7489537117 4525709795 5608642781 6360875283 7307671923 5707459148 4893453913 6247297080 5072530447 4974697074 5573350882 5683678391 2732170203 2646962693 4544551633 5336853204 4007550035 4472815319 6352152362 5152868329 5975102094 5085803185 4587093029 4167313091 4924910550 5130066630 4914794624 5240555212 4889360964 4436812773 3848713032 2479275936 2425023263 1888336120 4061568059 Lysine 797025392.6 952594972.2 704579089.9 658594036.4 917495829.2 668722872.4 625670641.3 887102394.4 990900860 808032435.8 802673039.9 1353733842 1101863193 1020951012 851661555.8 953799750.3 1005467659 831026692.2 749526886.6 742584177.4 758220135.1 706605871.6 765146569 1049160904 768020100 751434341.5 705692344.9 1104893832 808207655.6 1009264261 760612552.2 1045562843 1537526703 1227119014 1586260795 1852777606 1103763815 1518307866 978742641.7 903998486.7 850175265.1 1389504533 1043016751 676672342.8 675886968.3 1069016200 1345671230 1065645867 1025718762 1182156760 1012384589 2039893363 1004869531 1610301037 1265929303 796701648.5 981593140.4 1024771168 1282776453 1324122931 965536389.1 763529957.7 699306391.7 1225411342 1236961859 624953473.3 1077369528 1126010165 757005845.4 971084603.6 1134724407 1110255344 849249233.2 842840701.7 1023711867 1115974111 828283479.5 712782429.6 750084913.5 840504126.5 580631416.4 570802215.5 1027998541 780511627.8 Glutamic acid 290766348.5 1317895142 532694775.3 511044880.1 135267271.8 124970989.3 122990223.7 169642087.3 181399973.3 301342168.6 402763079.5 203382420.4 166107600.4 129589725.7 235887733.2 111279781.4 130069442.9 104906862.6 107574862.7 239896130.1 611096162.2 598842620.1 145621689.4 109017415.6 110122393.5 100223227.4 163449771.5 178532319.7 140038228.3 266628764.6 153723929.6 160941021.4 417221177.4 263202685.8 313445471.1 611517268.2 297552969.5 218646248.9 160680721.3 765556058.5 720643228.6 1691576331 1503082999 632722639.4 624478154.4 148063184 123632799.5 183037928.1 202528042.9 138203558.6 315443372.7 369037951.6 145193348.4 227907231.9 258256147.1 151397127.4 111884589.7 259023309.3 161874620.7 238398771.1 373337681.3 695185350.3 661676895.2 249192190.6 205462326.5 112669339.6 447029380.2 342199947.7 241240925.1 143438702.1 135370759.2 178143154.9 304684234.2 99397388.6 157565556.1 173560157.3 128213278 166311900.5 191218080.7 231801167.9 586675802.2 594442647.4 1616968394 269492564.6 Methionine 93243051.1 81056366.5 97220294.7 93644348.7 178796099.4 126510460.1 93637013.8 190488907.9 271474106.5 112586903.5 99870969.9 146997808.1 149106051.8 168831968.6 112564215.5 109676208.5 114476443.8 145050677.4 101776433.8 132524736.5 92087501.7 95297942.3 94215061.2 150709701.8 87648431.6 112458138.5 97675666.6 188959496 106395955.6 159464770.2 88830006.8 170817884.2 148874674.9 132681597.9 161071130 160293070.1 107485368.5 133976694.5 90164711.3 94304911 96764516 92926297.1 98682775.2 97093182.3 102831215 139614885 109738362.7 126410252.5 133815745.2 170787075.5 115530249 325428532.3 96579024.7 140581671.5 142788480.9 71188747.7 91339114.1 131273301.5 102865325.8 156201443.8 100120971.4 102672099.7 102746522.9 129614071.4 145258928.4 99526420.5 134121389.2 140822392.1 154621987.6 140132560.8 154645885.4 108173551.5 105672940.9 82096512.7 121042945.2 146205616.1 158799089.1 116943539 113965371.1 118666587.5 98580032.9 101365005.6 92369770.3 105559419.1 3-Sulfinoalanine 2003413.4 1643913.1 4489618.2 4755823.7 2264047.4 2718492.7 2103333.9 2290813.5 1986403.2 2120874.5 2338715.6 1578887.4 2351501.8 1252806.8 2318476.2 204334.9 2342271.6 2010546.5 2671689.1 2300935.6 5193725.9 4563913.5 2209634 1862399 1693184.7 1217359.3 1927665.9 1179472.6 2373332.7 2231944.5 1602842.3 2089335.8 1935119.1 2806901.4 2151442.6 2745587.4 2541044.8 2222808.5 2311564.6 5698098.2 5386448.2 3918198.1 3900050.3 4677756.7 5262733.9 2242099.8 1916647.4 2118486.3 2223359.9 1755938.7 2498580 2051546.2 1485427.4 2327939.1 1895575.7 2376708.3 1855692.7 1375142.8 1176144.1 2487369.2 2072962.8 5656121.9 5172966.6 2282251.1 1530783.2 0 1897200.1 1702777.2 2173197.9 1830339.7 2313807.4 2154596.3 2363220.1 1887941.8 2056330.5 2280823.6 2301392.4 1828570.6 2180794 2422949.7 4685102.4 4551936 3434259.8 2130334.3 3-Hydroxyanthranilic acid 1599295.3 2383565.9 1437036.4 2364653.2 1410884.3 0 1774305.7 0 1439902.1 0 0 995945.2 0 0 2035404.4 2174399.2 571928.6 1781201.3 1109471.8 0 2162646.6 2942019 2457104.1 3144741.1 1996564.8 0 823974.2 703737.6 2056805.6 1160577.1 2457328.9 1286910.2 711182 3811591.3 974545 790977.1 1151231.1 1087649.7 922423.9 3289306.6 2680659.8 2646522.4 1695883.8 2416422.2 2374593.5 1414174.6 2815551.7 1738112.5 1287781 769242.7 1388946.2 555677.2 0 1589587.2 1750241.3 3693290.9 3019876.2 0 1692761.8 1392526.6 2523273.2 3080829.2 2589073.8 0 1389311.7 0 936109.6 1386601.6 1528140.5 0 2174770.8 3068240.9 1478686.3 1480425.1 0 1803041.2 1024812.7 989315.9 1901068.6 1259121 2835657.3 3162239.1 2423049.6 1458657.4 Histidine 1848258489 2807196212 1918288655 1892289724 2567413208 2346960089 2284005743 2674472619 2122105491 2228552936 1974799364 2465521456 2801163693 2886937074 2751775632 2803434883 3275277400 2476296820 2867926136 3563672997 1978692214 1993297295 2385580080 2674647043 2254365855 2625623494 2763885062 3041343560 2085750593 3311509415 3084510363 3021427224 3377102220 3406341482 4268436600 3792669086 3243660334 2986197489 3252473229 2273611230 2198816749 3568737372 2913923804 1915874865 1906100107 2610990110 3235474119 3484245709 3217399873 3504209184 2617186051 4607444032 2970996586 3908851390 2754199811 2692217425 3335948808 2529855210 3352326685 3379748995 3569160238 2029595787 1940680751 3157005639 3185249327 2225796861 3083218002 3111500648 2516725782 2777940365 2454284574 3004182119 3132233594 2547602515 2573086813 3046871607 2690028916 2654250387 2432639942 2179440684 1773760271 1785882885 2816609646 2214779718 Allantoin 0 398479.9 798832.4 901033.6 0 5963815.1 0 0 1581060.6 0 2179610.7 0 0 4668784.5 2263159 1879305.8 0 0 2236267.4 0 1109004.5 859572.8 0 0 6038186.7 0 1451677.9 0 1828155.5 0 1517039.4 0 0 0 0 39170.3 0 928020.1 0 1044047.5 1134324.1 406299.1 0 0 750628.6 0 0 2711982.8 2384085.6 0 0 0 0 0 0 0 0 4872425.9 0 0 1049218.6 857150.2 810153.5 0 0 81772.2 0 314291.4 0 0 0 4809724.6 6142379.2 0 695591.6 0 0 0 3440523 0 544929.6 903386.9 0 0 Carnitine 1887174377 2234814386 2282512931 2357013099 2156422312 3266107801 3278345075 3451549808 2688835659 2939875004 2671086239 3605617175 2946788777 3115604728 3175667398 2671663033 2539588923 2123699899 2930730700 3047412544 2130067828 2159041481 2628706449 2702524028 2981001778 2208792492 2561527662 2635007478 2707667108 3086161158 3398280602 1778402956 3244044576 2851229679 2872771136 2013216628 2148891273 2475012290 2586241332 2340039435 2318963561 2643554005 2440076689 2842054408 2252511609 3068151746 2091640399 3267937940 3264165315 2591202396 2256347670 3714568203 1789397518 2249709577 2636422953 1991923099 2731954114 2999847000 2757618726 2697910248 2468761188 2456221756 2432324470 2471920752 3666537841 2776885158 2317061895 2452627341 3027419419 2728058990 3387483891 3353645517 2562155650 3000081603 3026569323 2860285907 2447315432 2658246868 3034531862 3165930634 2356325086 2185233492 2510190421 2417470100 5-Hydroxylysine 340736.9 511253.4 266839.2 271099.1 1257641 608532.6 551025.4 569991.5 471204.3 453240.7 842901.4 1089870.2 1916859.2 619656.8 594558.7 1186999 487999.7 390875.4 1300545.5 772744.6 303123.7 438499 786312.5 247887.3 665750.2 539157.1 459929.7 851870.2 642679.8 581500.7 1119923.7 1033979.1 1384127.8 1097356.5 1100425.6 2086532.1 2006552.7 1772823.9 541097.7 534043.4 583664 832718.1 590479.4 0 196000 384024.6 1735800.6 1581284.3 1251036.8 1713165.2 920619.2 918289.5 712930.4 1480933 2151048 1449920.8 809593.1 1621439.6 673231.9 1636058.2 1637477.7 287950.9 421250.4 635271.4 717507.4 677914.8 505336.5 1026531.8 1131934.2 1294819.2 536810.1 1114898.2 860398.9 880339 636776.9 1261315.4 604554.2 862905.8 849192 804827 131250.6 129286.4 588384.9 409343.3 Nicotine 10386477.5 334817.4 9407783.2 10012127.8 300860.4 293599 329533.5 383736.9 0 515432.9 348427.2 0 378963 318788.6 353880 317011.3 804056.2 352251.5 290570 0 9044468.8 8899828 355846.2 0 0 438385 337765.7 421462.5 354664.9 309049.9 0 366636.4 0 344659.6 478832.4 0 1259069.6 0 0 7958869.6 8227306.8 1019095.5 2970429.1 8832554 7810382.5 0 0 0 0 0 64819.5 0 0 0 0 0 0 0 62490.8 0 0 7237499.4 7457957.1 0 0 0 0 0 0 0 0 0 74523 0 0 0 0 0 0 0 7196486.8 7530444.9 2963181.6 9975311.2 Phenylalanine 2575556514 2901801717 2368436689 2365986231 2843420308 3022738487 2339051039 3513346470 4597020196 2638428102 3511696774 3626347954 2426638521 3499970661 3285043516 3083734246 2626293814 3325193299 2911102231 3047636858 2358203367 2293085452 2792610904 3196256510 2779404937 2716572160 3012533879 3693409028 2453547491 2840081638 2988899617 4414258378 3372116604 2848393561 4196268321 4256782595 2267877859 2868106772 2447738999 2353093881 2327123856 3247131258 3096895835 2300593249 2342641858 2976689297 2756508124 3591414132 3116195206 3348446810 3418291058 4234735549 1959282740 3249397281 2882680166 2619267153 3963418642 3756980572 2618424811 3271006751 3309178396 2284610902 2308024151 3772899190 3081236140 2470163805 3163125480 3258651846 3707547659 2890507757 2653265198 2735737957 2950644885 2554137425 3129443136 4115648243 2974570890 4323122993 2553276766 2647889150 2144918090 2131054726 2675224769 2611661246 Pyridoxal 843065 537297.3 340882.8 269352.4 802577.1 639408.1 739182.4 1623074.6 938469.7 329974.7 758170.2 545677.1 586628.2 345662 296697.2 1022844.2 308180.3 361966.4 648513.6 443865.2 326815.6 342680.8 755314.6 577308.3 890843.2 779389.6 427053.1 299122.8 325808.2 1203351.3 585308.2 565275.3 1276936.5 451500.1 1354011.6 851849.9 1127635 914906.9 985667.2 280407.6 290859.3 300935.6 298336.4 317259 340476.8 1478106 418821.5 769295.5 1047980.9 309255.5 1077075 761965.5 293017 894253.9 365319.1 1196175.1 365846.2 1324405.3 587504.2 1208447.6 1377066 308984.3 332626 739326.4 369103.4 681862.4 845736.4 821874.1 292371.5 490333.5 795815.8 1039569.7 1003632 603251.8 1008439.7 416263.1 425965.3 383745.4 1221368.2 379739.6 373288.3 327004.7 277601.2 365027.1 Uric acid 23520060.3 22839612.1 27880701.6 28349634.4 43285282.1 36417640.8 37967450.1 35517258.2 34808951.9 49200065.8 33318212.4 49059044.3 71234142 26850650.9 32690076.6 31940412.2 35228408.4 31879077.7 36015629.9 32759032.1 27730547.2 26805444.3 29491109.4 40132394.6 38580460 18706927.5 31927545.8 46310374.5 23271844.2 45363217.4 29703407 26372742.4 42463496.8 36951793.6 30073301.6 26209489.3 23750425.3 33762944.5 28020103.3 28280060.3 28865851.8 20963556.5 22919232.8 25985778.8 26681260.7 31782766 35672441.6 51325651.1 34006561.2 46049768 36982076.5 31475725.4 28230416.7 22179780.8 65912037.2 35846228.3 31015748.5 36060467.4 43277272.6 31555602.7 46774846.9 25830244.7 26776443.2 32178927.3 26062374.4 33426045.3 23519411 58544128.6 28945771.1 38281585.6 38244223.7 41137597.1 31366511.8 23320280.2 39089401.4 43417969.5 27635802.9 31841927.6 31863270.8 39932526.5 24827897.8 25518082.9 19981601.9 28580544 Methylhistidine 289418160.5 345381445.6 335561135.7 347965417.7 241220030 319035196.7 449513843 352374087.1 102777083.3 240722360.2 100707054.9 1787136766 426593402.1 114005077.7 205146358.6 553631667.1 466381047 882763120.5 117221462.5 259005383.5 375773288.7 369351001.4 57327453.7 176142509.5 112194352.7 97154100.3 169370703.3 377628218.4 573158286.6 579545143.2 118143946.3 328654768.6 214934210.8 252780201.9 136509532.1 499189858.9 479698142.5 586852435.7 253032517.6 464625053.2 434919303.3 505318686.1 341109429.6 319977812.2 319523362.9 277625777.6 492623332.6 604495751.7 240964163.9 407451663.5 227013707.2 2731384803 227559027.4 294408201.4 247069826.8 255828055 274288641.2 241258580 532418919 642931567.4 347266515.7 332271518.8 318815189.4 227397258.4 588561049.8 164116973.1 126810190.5 271019445.4 253397699.1 232470638.4 463073398.8 298418405.8 274292707.3 224794322.8 426547177.1 504063773.2 127598565.1 345886353.8 292585298.6 216799526.9 296256265.7 293796019.6 322221951.5 345291047.6 Quinaldic acid 143837.2 676117.3 996800.1 523327.2 305353.4 555784.7 318895.5 672087.2 80435.7 69486.9 176445.6 229816.9 722828.5 339139 791169.5 78890.3 66817 116906.2 584984.1 360163.7 666430.3 574371.7 710532.1 764132.1 93432.2 87000.9 86672.6 126523.4 80749.2 682033.9 79257.5 951423.9 943179.4 82155.1 779718.5 272222.2 300655.2 838775.2 212762.8 822016.3 883955.7 1431582.1 1076361.6 51595.5 701470.1 588174.9 29302.3 212893.9 284979 634124.4 614264.5 1506278.4 37635.2 31139.6 960339.2 800444.5 140848.5 688072.4 47187.9 713943.8 169063 150064 548022.2 834966.1 846309.2 365320.4 897695.9 756659.5 256587.8 254341.2 954746.1 689440.9 178604 191974.7 664041 631069.1 209174.2 49289.3 159995.4 1001096.8 109883.4 41654.2 845732.3 779585.6 Indoleacetic acid 7840795.3 5649297.4 3350345.1 3831598.9 8537484.4 6018778.8 10237234.7 9687385.6 4638948.7 4088612.8 3107153.7 10869879.8 8898507.9 4209239.7 14020207.8 9781632 4625007.9 8181860.1 6358916.2 5933259.3 2695681.4 3384244.6 13813634.2 6918238.6 7773276.9 5306118.1 7306148.2 11573120.6 5719280.9 9665896.6 7973940.4 7077215.8 12127565.1 11912436.3 12489390.4 10087510.9 6894651.9 7214952.1 12520590.3 3639961.6 2931717.2 6967323.4 6149586.4 4116729.7 3563237.2 4478487.5 9804833.6 9563321.4 10626517.5 4781690.8 8204107.6 8767966.6 2849461.8 8474682.4 7413471.3 9065750.9 7179241.9 8601535.3 16356831.3 10283914.8 6429878.3 3114742.7 2546288.3 5443305.4 7042567.9 9607221.9 10692923.4 8284432.3 2850729 10466953.4 11745170.8 12696471.1 7196386.9 4934188.7 7840748.7 11619063.6 7573691.6 5812322.8 12344700.8 10224840.8 3024870.2 2812125.3 4790299.4 9808750.6 Citrulline 398040938.5 250679503.7 337301336.3 327813627.5 444415514.5 252966378.2 173706183.6 331284792.1 346710886.9 238310062.1 379218486.7 410018351.6 411689995 550954313.3 350183262.1 398378152.5 235108509.8 352322518 603349647.2 435953039.4 348254124.2 347300770 458196896.6 199750993.2 436228640.6 227171229.3 252968850.8 227229782.5 352648884.7 211930074.7 402976766.2 311231650.4 357946140.8 451888355.5 440721974.9 382578667.6 505773439.5 617083055.1 464395134.1 396062306.7 386532128.1 300143108.2 246866521.4 331580997.1 330318987.6 279305909 566523188.3 757931884.9 400613626.4 489649988 311399216 542073220.5 381070254.1 526832897.7 460964807.9 333742565.7 317233832 323961603.9 475369551.4 461283327.7 454132371.1 346571525.8 327401037.4 412248376.2 495886424.5 302496896.4 343284364 331002788 433502732 406117472.4 343293650 287708863.9 305421042 274834660.6 297792584.6 455751251.5 318939803.4 310779368.8 347257813.4 181807895 294181846.4 293426494.1 232602061.1 406207061.9 Serotonin 83998075.2 12837111.3 76520854.1 80185312.3 862138.3 8722101.1 5989690.8 6664472.3 10679972.1 5851648.2 5778013.7 1662778.6 5815751.1 2878984.3 3504378 3132186.6 11014278.3 5993876 1848103 4997694.2 68713186.3 69998021.8 3456331.3 2945743.8 2768952.5 1881855.5 5051773.8 1635251.9 3931656 21433800 5447934.5 2575555.5 18341285.7 5501389.6 40888330.4 7753527.4 4180931.2 2522920.9 860352.6 72958155.9 71360794.9 15300586.6 14102148.3 76995279.7 70137071 12372017.4 2065620.1 2162706.1 2694036.5 1796655.3 2075011.6 3633255.3 509564.2 9179024.6 9895435.9 2525128.6 3268015.9 2726561.9 2488142.6 5160513.3 10075451.8 65041303.4 63425346.8 1527165.3 5798972.9 3488605.4 79261651.2 3383293.5 3092717.6 1036816.6 5571301.6 6357997 22367061.6 1079441.1 11026593.6 8304914.3 3557395 5074855.4 7607699.8 478373.5 69169629.6 68411003.9 12521247.8 91417752.3 Hippuric acid 15952248 51117743.9 16779898.5 15993707.5 20552974.7 11686549.8 27769809.1 14144785.4 15174722.6 13019100.3 3477495.5 12501508.1 41449870.4 10203632.8 31614599.1 16511792.3 9606469.6 10582378.3 31283302.6 11139524.2 18293442.7 17751243.1 23158996.9 11292723.7 40091626.4 24075881.8 8810447.3 16270511.8 18302435.3 2449158.3 10939366.1 14223320.6 5815994.9 27302501.2 25307851.6 53937488.7 11175070.3 21846634.3 8993237.1 20057357.4 17459252.8 61049962.3 45826350 12817796 14984326.2 9750995.7 23974069.5 17994186.1 19936634.4 5465715 10264890.3 24714616.7 3629519.7 20470738 5092196.7 47338682.5 39001910.6 38870508.4 14734404.7 11707181.8 8576982.7 15500731.2 15987599.1 23122424.2 13885938.2 27263152 6701426.6 19006898.6 18730162.6 14712235.9 21671104.5 19713626.2 21683837.3 43699876.5 67909644.4 42851709 17961417.2 4521893.8 20062204.7 4577993.9 14289208.5 14346092.3 37819052.4 17500462 Salsolinol 3186269 573945 1147684.5 348007.8 2321207 815383 1501901.3 1612983.8 2132447 4680742.9 1302807.9 1801228.3 1902592.1 528189.9 0 2344594.1 811469.9 3068902.1 3293576.7 1266110.7 915955.8 430047.6 1622083 1694651.2 1116190 931745 2106495.8 2105092.5 887406.1 2046405.5 1361310.5 1341432.1 951819.6 998811.3 1503887.4 1386221.4 1532253.8 1375813.5 2266462.6 1186508.5 316834.9 405000.7 524710.5 560534.5 1133542.2 620908.2 1030835.1 632624.4 1384819.3 1492425 1296718.6 1489825.2 1090734.2 1448872.3 3165830.4 3509183.2 1551306.7 1327327.9 4234399.5 1738662.7 1168186.7 1269529.2 1282136.1 1892057 827675.4 961127.3 711143 4120001.1 929575.8 4122879 2108472.7 1360962 2912554.7 879676.7 1682202 1994827 733764.1 1014961.5 1576146 683387.7 774569.9 719194.9 129242.2 2047577.4 Tyrosine 151936825.7 195601844.2 149214156.4 148871295.7 241608395.6 181163323.4 117741614.1 235682345 344843256.2 147925476.4 288140446.3 276471415.7 168400057.2 238245426 204506730.9 157365801.2 121675876.3 264204850.4 188581368.7 198834456.9 160325920.8 156233549.8 162767689.2 196829756.3 166564093.8 156325471.2 198227255.5 309687210.6 179845595.1 233712383.6 156460066.5 263541485.5 264753938.3 209852217.8 321420623.3 292799616.3 175026077.9 225228470.6 124012641.5 157544558.6 151980795.8 168937396.2 172788168.5 145489327.5 133187992.1 208758744.6 152559574.1 180326341.7 181005957.5 202853624.8 270495093.3 287200256.5 197287064.3 180636281.4 236535209.5 162686906.7 151241974.2 306517696.2 174985803.8 223284915.9 186305399 149623037.1 141694186.2 249720645.3 266985482.4 191116312.8 214167490.1 218070150.7 271139893 239677311 328134394.7 142457327.7 247710171.3 110113962.5 174252697.1 204564410.3 253085994.4 156079250.4 234097307.4 245566886.1 147200760.8 143865530.1 182816488.9 142552081.1 4-Pyridoxic acid 0 3979741 0 1294001.6 2736085.4 715392.9 6629922.4 4889170.5 951741 3892265.6 0 489107.2 1763705.4 1078712.2 2129375.6 1439952.6 0 0 788259.1 0 3149157.4 0 3519108.1 2003810.6 1323094.2 1141087.9 2755610.9 976923.5 935185 510135.1 0 0 1420255.4 2931428 4230529.8 4302700 573874.3 1276519.7 1126589.4 4309990.5 0 9453593.3 0 0 0 8453013.9 7225167.9 3550520.6 1924962.5 0 2111533.3 5377578.8 1961248.6 1794176.2 0 1227871.8 793326.7 2705766.6 1047324.4 3454804.4 1046154.9 148274.7 830690.9 5553154.5 144601 2238115.7 3695519.8 1525884.9 0 0 0 0 1571761.3 1003330.8 4008328.1 2376487 0 826375.5 1106397.2 0 771511.9 0 0 1936164.2 N-Alpha-acetyllysine 1437911.7 2626750.3 3168147.7 3154376.2 2802383.3 1814344.6 1243407.9 1409970.4 1988072.5 1946296.6 1538801.9 1686158.3 1120065.2 1567551.4 1724666.6 1810388.9 1359856.6 1575603.8 1972161.2 1520739.4 2827571.1 2765088.5 1397253 1790147.1 7301193.4 1734534.1 1507896 1238905 3701018.2 2439563.5 1810731.2 1756137.3 2325948 1629788.8 1970931.9 5548733.4 2220668.7 2067975 1775394.1 3044135.2 3350688 2273128.9 2112134.2 748380 4244839.5 1119008 2722986.3 3198920.2 1671462.6 1884883.3 1688499.4 3744576.9 1374552.6 2216026.8 1835262.1 2221614.4 1838744 2366253.4 1734757.7 2012620.2 2971687.3 4745544.3 3897926 1851717.2 2791679.1 1262266 2148632 1308115.7 1117380.6 1523346.5 2134883.6 2448271.6 1513620.8 1384412.9 2267134.8 4253907.7 960975.1 2208234.9 1997127.8 1391739.6 4191913 4017651.1 2163607.6 1464881.8 Kynurenic acid 2522068.6 38210152.9 137256789.3 128261486.8 749727.3 1900928.5 429691.7 453390.7 482335.8 480886.5 446423.4 2516453.7 464998.1 463163.4 2502484.9 395115.6 377960.2 427269.6 432636.9 409399.4 139215653.3 132668600.2 800857.9 537956.3 557591.8 514017.4 505921.4 436972.4 529454.2 545519.8 2505816.6 416691.5 413513.2 430017 466069.2 379440.6 425391.4 1452752.4 392117.6 140293375.2 135611103.8 40364467.6 42462898.2 137295003.4 144020023.1 439587.4 364255.5 312659.6 340918.6 273813.6 205040.7 236412.2 138965.7 1304812.2 135053.3 192539.3 162248.3 135706.7 172411 73166.5 109107.7 132065347.7 132757351.4 599521.6 364733.2 251775.7 212327.8 247093.4 165880.2 207312.5 198742.9 154974.8 142103.5 192954.8 185384.2 154139.9 85024.3 189132.6 777655.1 137772.6 139382888.8 132346725.5 39126601.9 1895049.2 Indole-3-methyl acetate 8863503 10187920.7 3212499.6 1389716.6 8156771.5 6668339.2 38518133.3 16889755.9 17484553.1 5518176.3 16183717.2 2737483.9 8028435.8 16277916.2 10210431.5 28729070.1 896542 30602661.3 18348685.9 10333900.8 2395104.3 1094304.4 20484839 13179026.7 59363279.5 37092958.2 21031947.3 32561501.3 16772080.4 20321196.5 24448171.3 8135444 9298581.2 40810741.2 17499614.1 16981997.4 27245840.5 56961989.4 17024088.7 2891497.7 4010160 10994342.3 9339485 3870360 3494148.3 14807738.4 23634947.6 20427861.9 13716375 8666479.4 15353246.8 27255115.1 17338751.7 17957169.7 11464337.5 15321511.5 75218682.7 14163420.6 7993804.5 9962097.4 15205410.2 3812077.6 5208050.2 36372851.7 17317876.6 40953180 9360298.6 19108884.1 35371781.3 7895299.5 29097736.6 36032892.4 13596424.9 9868742.8 11773366.2 67868648.4 11185106.6 5911049.7 25007533.2 9599644.6 3093721.9 3517137.7 9882054.1 11796437.5 5-Hydroxyindoleacetic acid 5310778.8 2754436.4 3754542.4 3886610 9016181.2 8872831.1 8837843.9 10373611.2 7296118.2 4817185.4 7157754.3 14394608.9 8599383.2 8756272.9 11163883.2 10849391.3 4840310.1 5674250.3 7274371.7 11533014.2 3283762.3 3333178.3 12316390.9 9621511.8 8772448.2 5428447.9 8621669.4 9457241.3 7194382.1 9460020.6 12044950.5 5129732.8 7807123.9 5941326.2 12769811.7 8103690.2 9691145.9 10329154.9 13558493.5 3800686 3552637.7 5119985 9793832.7 3102130.2 3394769.3 7798542.1 8262863.6 14034238.6 10887137.9 9289632 8140508.6 8120643.3 4006180.5 8365105.6 8281597.9 8586402.6 8555823.9 13503358.9 11454436.1 9882013.4 8454371.2 3004713.1 3172299.4 9379321.3 8403817.1 8780683.2 8766022.2 9215907.3 5850433 8533404.4 11754557.8 9909580 6769387.8 7981776.1 8124321 17515241.5 7323494.3 12991130.5 7119072.6 17576335.7 3032719.6 3036692 3439309.4 6358662.5 N-Acetyl-L-methionine 0 0 0 0 415696.7 326314.4 0 464245.6 301595.4 0 0 0 458584.9 1503698.6 650066.3 549581 0 0 328821.5 0 0 0 493004.9 450611.3 353044.3 0 0 374528.4 0 438983.6 461453.4 0 542516.1 0 0 0 487844 665146.5 0 0 0 0 0 0 0 0 0 363003.9 334707.4 350718.9 0 0 0 2177948.2 362139.1 0 0 0 0 0 0 0 0 295651.3 374239.2 1830462.5 437369.1 0 279790.5 0 2296713 0 0 0 0 216403.9 0 483014.6 0 329949.2 0 0 0 0 Caffeine 393032788 391282701.3 340741015.4 340402945.9 68237102.3 27229395.1 16917635.3 6224887.2 20906502.4 25709255.3 18986073.8 663289720.3 20895191.9 94888293 18838975.6 13013131.5 563139261.2 18530690 12705908.3 18457092.9 327976022.5 331337466.2 174580299.7 19761796 163277798.3 5820665.1 7179478 359543075.6 14479425.5 173016217.2 13509087.7 281807112.7 32237126.1 103782864.1 86307095.3 4659983.8 239569583.6 44386889.3 229971157.3 356094760.2 339993079.2 499841873.9 337952892.9 228584400.4 251449412.3 5054438.2 0 510574134.8 0 4277170.5 314397648.5 338154311.3 8949231.8 0 3110858.6 699921735.1 0 83384086.1 24474305.2 274299.9 24653729 242674905.3 244113111.5 4294465.4 6420640.4 1558208 2935651.3 161234063.5 92735977.4 333842406.1 486505884.3 165174793.8 170499009.2 5011748 490266726.6 0 63023587.3 4449294.1 773703343 239118139.6 256464349.4 249186683.8 291641912.7 418369663.3 Acetylcarnitine 748918126.3 403070443.9 422656982.9 431970724.4 720171974.9 846774656.1 845256468.3 996829984.5 652826750.5 1580103569 792456705.9 1135401047 1050332926 930601235.5 931347411.2 478987127.3 1294504978 922624029.4 1277112458 1271969215 468751216.5 458074673.8 1133145728 826855863 1243866233 773039592.1 582478349.3 849825016.9 659660241.1 1547532148 953042512.7 3209744788 1266275486 1283775886 799201033.3 824620691.7 655811504.9 816151031.9 1351134249 519418511.6 468662538 465544069.2 367541353.2 363443551.8 410123869.7 1775854529 1470948338 2260987942 799369268.9 1030995675 979035249.8 1175113307 801026028.9 657182061.5 1258435391 766509903.8 909211996.5 1031478845 932648504.8 1112455919 1060937365 422597742.8 410091191.5 444294324.5 1133135143 1045474546 650819781.7 832873683.1 1003209235 1157411159 740098881.1 758020455.9 1114118722 646110731.1 783497170.3 681054229.8 514779530.3 1747570432 2122180433 1104450731 397409304.9 390142230.1 365510850.2 893292156.6 Tryptophan 1723832563 1628323019 1630188236 1620345948 2302194243 2202665424 2616090629 3440912983 3813509579 1942631839 2380153962 3216582589 2403679681 2691281541 2408005362 2716270516 2479930175 2816394824 2782266777 2959794675 1565334765 1542240426 2611225488 3387440192 2308725902 3033785827 2723290272 2507516818 2795055102 2814160571 2440277272 2819591811 3481452748 2621265027 3759234244 2892801231 2856374840 2429925090 1932952044 1537894826 1485352747 1741112388 1730720706 1550520921 1578993938 2328713625 2758836231 2556000924 3227002439 3371737112 2944838419 3557709920 2168052121 2541664233 3023985067 2364334350 2584053633 3438655075 2445600088 3003806958 2578413208 1512045234 1486484998 2478062472 3239401450 2264423302 2803732200 2939108846 2729508714 2725479761 2948812841 2035629606 2150966101 2127476700 2593351416 2899833239 3292705375 2536651168 2329533963 2611465996 1462040893 1448299981 1465496289 1803075606 N-Acetyl-L-phenylalanine 1023357.9 402270.7 908137.5 1055395.3 1262990.3 866912.9 428420.4 0 519228.7 0 568128.4 895262.4 972056.1 817682.3 656161.5 590402.3 714260 489808.4 775523.3 616442.9 534916 380468.5 544858 795684.4 808755.1 584794.5 936454.3 360505.8 580674.2 901138.5 680827 0 378581.8 372894.7 938299.4 1929589.6 0 0 2095081.5 0 676666.9 0 1644137.6 762226.6 756938.2 284422.5 732158.9 788893.5 0 0 271323.5 628281.3 876329.4 791707.7 532685 634070.1 1020031.6 673694.4 579818 731650.2 943390.5 858835.6 1097451.3 696493.1 0 519384.8 0 699663.4 513228.5 426026.2 628144.8 0 933861.3 491276.3 632436.9 0 0 1936365.1 1661959.5 645209.6 1598822.5 1224122 1650008.4 889673.6 Kynurenine 49352370.3 33568813.4 35061906.9 35439220.1 77751191.5 73956497.8 71862891.2 86068961.1 61033985.6 47400067.2 60379399.1 118223677.6 66185873.8 72402587.6 91880216.5 92262425.4 42992127.7 53332841.3 63094077.3 83623544.8 33420407.4 34627599.5 84207523.1 69449261.1 62572337.7 46573555.4 69018358.8 73232095.1 63207767.1 78897067.2 88411445.4 50574647.5 67289339.8 46006207.3 86278789.1 58837255.3 77603510.8 74567277.3 101455105.8 33021349.8 34418129.5 37372404 34022088.9 33794485.3 34541129.6 75464662 70457222.6 57445544.7 89090651.2 80159048.5 70407828.2 70935908.8 41518451.4 69918035.9 62524832.4 66652483.7 72898405.2 118962728.3 55091607.2 85598993.5 73990406.9 32415221.7 32337937.9 81253838 71212655.2 73859629.8 72837963.5 74325178.2 54776741.9 74453661.1 85017987.5 82542019.1 55268216.4 72162878.6 59804393.8 81480584.8 60406190.1 111160631.4 55254997.3 68862139 29855439.3 30431537.6 28803037.1 48658921.3 N-Acetylserotonin 726926.9 690428.2 2525062.6 903204.8 1535250.5 0 238558.6 1283938.1 0 0 0 405665.1 0 171780.7 1983316.7 0 1017185.2 407915.5 0 0 398569 310936.5 376045.7 0 330979.7 0 0 0 0 281775.8 0 0 0 347011.6 366166.5 0 0 0 405803.3 293071.7 1101036 649099.1 0 0 494247 0 2316350.2 1661694.4 0 0 0 1528576.5 0 0 0 858429.2 507406.4 372628.1 0 638050.8 3028598.5 1036628.2 667304.1 0 0 0 0 0 346086 0 1325825.2 485985.6 652698.9 0 0 0 0 0 366779.9 0 359835 205819.8 0 252777.2 Pantothenic acid 1525772.5 1819152.6 1577438.6 1342871.9 271168.1 1396675.9 1871886.5 1846043.4 635001.2 1024024.6 1611912 2486857.9 2234162.3 2051208.7 1282764.6 1592203.5 1586664.4 1312945.1 2086882.7 1072065.5 1378761.4 1968695.4 1879010.5 2852662.3 4688033.3 1544235.8 1401340.3 792693 1167494.4 2009510.5 1302043.1 1453954.3 2047806.4 2365835.3 2290221 1868727.4 1943262.1 1819365.9 1677113.7 2089067.3 1737274.1 2465286.4 1414278.8 1296965.9 959586.4 2554505.9 2060253.3 1815079 1561783.5 1403248.3 3671882.9 2758273.3 0 2289157 2049368.6 1853011.1 2402854.9 1851958 1554784.6 1492655.7 1493382.1 1298748.3 1199231.8 2262144.6 1352937.9 1393750.1 4619431.9 1651377.5 1565443 917192.6 1533444.2 1661957.2 1821621.4 2364662.3 1722847.4 2118000.1 807534.4 2625542.9 2019312.3 1930889.8 1347466.6 1174969.7 1881347.5 2015368.7 5-Hydroxy-L-tryptophan 1810427.2 5212695.1 2794542.1 2569051.1 1457170.7 2226082.7 3603216.4 3113594.8 3464311 0 4268855.8 3054854.2 2944634.2 3429026.4 2388375.4 2482208.9 3695240.3 2816657.9 3665621.1 1164712.5 4004818.7 3794133.5 4166376.8 2595364.1 2163239.2 3255258 2176628.5 2670808.9 2373015.3 3012585.9 2129101.2 3099453.9 4046363.4 4262460.7 5873471.3 3794319 5061806.5 2258714.4 796244.7 1995345.1 7138876 6425677.9 3843992.8 4271784.5 2148075.5 2275472.7 4291742.3 2527192 2817624 2655011.3 2670765 5775874.8 3608711 2287808.4 3573184.1 4754424.9 3217861.2 4387369.3 2683122.9 4306708.8 4593108.6 1948869.2 3949250 2764950.6 2223031.4 1779435.4 2610594.1 4720650.4 2852476.5 3911738.3 2788443.4 2358915.9 4345731.6 2400084 5378872.9 4142153.9 3485341.6 597725.6 3667438.3 3312049.9 1770559.8 1282512.8 7209137.3 2676884.9 Cystathionine 285117.9 389542.5 300893.2 249088 497050.5 372054.5 0 383471.3 241906.5 343570.6 183538.9 396633.3 334534.4 319432.8 353334.8 246333.3 323283.4 467515 260387.7 381307.1 425697.6 327838.3 312388.8 349725.4 1456406.2 106773.1 209553.3 233706.4 195728.2 412205 290331.1 631162.4 370041.7 226130.2 516203.4 1098534.1 407174.3 552663.4 225413.6 209412.8 474566.6 461226.9 211301 322153.1 246581 190873.4 162637.7 473094.8 164554.5 392178.5 269962.1 481093.8 204382.7 673723.5 703144.8 314016.5 119841.7 660424.6 234456.5 1272701.9 249117.6 281229.4 555683.3 559707.5 563161.4 494666.3 200256.2 333227.4 410446.3 218885.6 636261.2 351268.6 110525.9 354907.5 175065.8 786278.3 319107.2 347524.7 531150.8 266652.7 0 506867.7 527633.7 320638 Methyl jasmonate 738192.2 1404952.4 738427.3 820306.1 818238.2 473737.2 788040.1 926479.2 3878381.3 700725.2 648628.2 843830.4 662398.5 709703.8 739689.2 738763 734945.9 855846.1 848791.8 659174.7 532311.5 565223.7 736313.7 568407.1 991043.4 1069185.8 817214.2 734858 712216.8 960248.4 451672.3 1610069.3 703456.3 1259329.8 670832.3 1067713.9 935524.2 790528.9 888681.1 543307.7 596219.7 2299081.1 2167529.3 423131.6 396539.2 1153497.1 508835.3 711991.5 622031.7 516529 799285 1076258.4 369269.9 1180678.9 1148800.1 1383233 1056271.8 1540103.8 900532.7 898275.2 778615.8 354098.9 377484 2367528.8 943823.8 679580.8 806052 1100255.9 744334.3 469289.2 551633.6 1590563.6 1339050.9 396684.3 712576.3 1503349.4 899515 480289.3 448433.4 572578 341685.2 353465.7 2075080.5 1400662.7 Cystine 28089854.9 19649720 12077737.9 16981523 112590055.6 84146574.5 81567319 76947480.8 86848296.8 163326220.1 90085983 87844682 98499307.2 84562540 121525375.6 81264339.8 102780328.3 80082591.9 148700913 104045326 19749967.9 19993509.4 92617613.1 84494731 81052760.4 94513200.3 71555692.8 133548429.6 138426784.6 115642204.6 82038816 93793257.5 140457338.7 116909734.3 81211783.5 100606644.9 161056519.5 95844116.1 92316038.2 24774531.3 22957417.3 35851792.8 39655176.8 32083016.9 29740816.3 102807168 163528290.9 135048459 146495546.5 142781786.6 79318943.2 84796783.6 123566914.9 200624442.3 170277811.6 82815679.1 101466720.1 111981673.6 109394173.2 98466969.5 138811006.9 33637645.9 31730076.1 98830282.6 75329481.2 73872146.5 63603004.3 115376371.9 104895710.3 80016623.6 72579177.2 77663607.9 81973739.9 80227001.1 79411156.5 114291452.5 42951292.6 42280260.3 80861442.2 114309619.5 26795225.7 26462781.6 52684804.1 37177487.7 Uridine 11398210.3 1552773.9 1355955.6 1403330.6 5706672.9 7299694.1 8365331.4 7496399.3 4068199.4 7492595.2 11320796.3 7245965.6 6823131.8 4761781.2 5873091.7 5420875 7357908 6204351.9 6633927.8 7108578.5 1327758.6 1397809.7 11843134.8 7513459.7 8549392 10266420.9 5583855.1 10552111.8 11953546.1 11389764.4 7246864.9 10118365.4 12663472.7 13552538.5 6010815.9 4813161.1 7153717.8 4336590.7 5511294.9 1291962.4 1278263.1 1146552.3 1485840.7 1473785.4 1634482.6 7217217.6 7585310.8 4944717 12553398.7 10201337.9 6560182.9 1949469 12971457.4 8360046.7 9086172.1 6554307.9 7507679.1 6700655.4 9931141.8 5287905.6 6702706.2 1645678.9 1557000.9 10060217.2 4044029.1 7202862.1 14368044.6 11365112.3 8930509.9 6433766.6 8856500.6 9563451.1 5996989.4 4642851.5 7058339.6 4780863.7 4603498.8 8500207.2 8566068 10156327.9 1511364.7 1515827.1 1295015.9 4920597.7 Palmitoleic acid 8105750 4125665.1 12260689.1 11226772.5 12058987.7 2825424.2 4310461.6 8556884.9 5842189.8 12093665.7 7380875.2 9091483.8 5891375.9 4513123.1 3613739 2019232.5 7820907.7 10242645.3 11639197.7 4692010.1 7275426.9 7279492 7923972.1 2552288.6 7677164.8 2454689.5 2930407.7 4457969.1 5758230.5 8558801.7 17869377 11409952.7 6755135.9 11514595.6 9453716.3 4381162.7 9142710.1 7175031.9 7549686.8 6592410.1 6294282.6 3308234.8 3993945.1 5693549.7 6021038.9 9914198.9 12171139.7 20938329.9 4942674.7 7011948.8 8076903 5491925.1 9287941 5565157 9635245.1 4311874.8 3230607.4 6898348.9 5846743.8 3802395.9 6751139.3 5593502.3 5709455.8 3471542 5144906.1 8757210.1 11844062.3 8545140.6 12281609.4 9116056.6 6384936.7 3814047.1 11946992.1 3951626.9 3621620 5685713.4 8059916.2 6212124.7 14049102 8460400.9 5061406.6 4542373.8 3924035.7 9740107.3 Glycerophosphocholine 18911431.3 88876272.8 167718649.3 170453912.4 11028628.1 9354625.7 11982009.9 11447451.7 10959989.2 12071789.4 32807404.3 11933792.8 12896675.3 16945557.8 10658755.6 11227059.3 14434147.1 16516908.1 13861163.3 12602961.8 193352722.7 192105116.9 13529165.4 16746780.9 15726697.1 14638931.1 15311670 10637074.1 17155058.6 14522791.9 18486575.1 17131441.1 20069529 21146544.6 36280699 28084982.7 17631809.5 19343691.5 29312381.2 229715156.2 225677045.3 125848789 110776613.2 198508095.2 191693931.1 7327078.3 9522796.4 23683133.5 14450586.7 19346015.1 15130933.2 24343682.8 12500110.1 20760933.1 13089094.1 14802768.9 15657320.7 11998094.9 13730577.8 14296556.6 24535430.7 207038760 207322935.4 15559489.8 15578192.3 6850233 76539413.4 18699894.1 29258592.5 9980544.3 13456803.4 24443889.6 32361144.8 17564402.6 21618719.6 22763948.8 18537899.2 9923247.5 17326803.3 10207331.1 195456527.3 192715664 108317705.4 28915752.1 Adenosine 217597.1 0 0 0 1317651.2 13828011.7 4507012.2 5734495.7 5004468.2 1594493.4 3747325.8 1196081.7 4601880 1909025.1 1705207.9 2097728.3 22024582.5 5062347.7 965366.3 2679184 0 0 2681517.5 6096726.9 3335513.3 1931521.4 6303772.3 1880844.9 1710110.5 15138363.3 3479433.7 2632949.1 11340187.4 4769497.8 29447784.4 18228275.2 1820768.8 2286716.5 1234921.1 0 0 0 0 0 0 10134289.7 2492474.1 1060250.6 3433521.6 586974.9 2041816.1 3026114.4 505091.6 25040404.8 10297576.7 2602940.1 4010445.6 3143890.8 1694446.7 7456524.7 9120860.6 139611.7 611877.4 2781343.3 8633070.9 3813574.1 13359911.2 5381550.8 1982319.8 824261.7 2687035.8 3773061.4 17957645.8 4406146.7 5323309 8278519 2988656 5164963.2 7288562.7 247449 736426.5 177000.3 0 134777.2 Inosine 0 8594247.5 0 0 1283711.4 17272359.8 18881904.3 19042376.5 11333895.5 8476421.8 20954847 4892983.5 15271396.1 8374767.7 7045142.6 6108103 31734296.4 15100571.1 3709701.3 14861566 0 0 7420173.2 17837595.6 14036798 5872421.1 17047318.8 5604064.3 2644740.8 50073383.2 12117768.4 9027745.3 34051815.5 16020926.9 46330745.5 20430690.8 8018708.6 12755829.9 6000863.3 0 0 10208135.3 15094572.1 0 0 20902949.1 7031598.1 5447227.8 12018076.2 6123867 8856444.1 7299034.7 1995506.3 21489760.2 20325287.9 8660566.1 15751113.3 13265309.5 6288479.2 12329871.9 21552601.5 0 0 6005612.7 13957262.7 12667955.3 66296902 14079750.4 4656898.5 5830164.4 9768609.6 13654446.8 28933110.9 7803951.1 15986582.2 17190108 8728798.2 18779299.8 23578973.7 4203814.1 0 0 18878531.3 0 Gamma-Linolenic acid 25409952.6 53653329.1 75455286.9 79803432.3 93745104.5 34982374 40835234.7 47611484.3 49355902.3 67642325.1 63900277.7 62024729.2 55702187.8 59988730.1 47281670.8 27819888.6 58242151.8 37823448.4 99606134 50343200.2 76195353.9 81914379.8 36396995.2 11463618.7 73682855.3 26422785.5 14980467.3 35321140.6 32588414.8 92340499.3 67249603.3 61563889.1 33888388.6 42643571 24899767.9 14193692.3 50846839.6 63860093.1 57918666.2 84722026.9 73224432.4 53095728.1 60681710.3 78494955.7 90627104.8 34398247.6 77057976.5 82569462.2 25869057.7 92012231.9 52776476.1 79080895.6 46840897.3 41170383 47396291.1 31114564.6 36223287.4 42661731.6 41084569.7 11695726 52807355 80604113.8 86922857 25556651.3 26066156.3 44125561.3 32426337.1 33988052.8 82709696.3 79387071.7 20254583.6 21483193.5 54242273.5 28310489.7 69150560.7 36848839.4 61496188.9 59936946.9 66917181.7 47678902.2 81365324.8 77124999.2 50751582.5 30136642.1 Linoleic acid 19870702.9 18271435.5 10281855.5 11596886.4 27407296.1 21294256 24025191 29966388.6 20392245.1 76814100.2 33149852.8 36608339.2 26447023.9 18549163.8 24124560.7 8391744.6 34317566.1 22759822.3 38028250.7 20709824.2 10474749.5 12993677.7 21151984.9 8276770.2 39005533.2 10611284.4 6223475.9 15122402.3 19980222.6 36467749.6 52535083.6 41539260.1 20764581.1 34025010.1 15600115.3 12887180.5 23674382.5 21136463.4 46784682.5 14593009.9 13294926.6 18878695.2 22489608.3 13374006.5 12364301.7 32417692.9 41758342.4 62241798.4 12533700.9 37732885.2 28432113.2 19370005.7 39846579.1 23843876 28846441.3 13916048.1 11819710 17993618.5 16514906.6 6745750.1 35008976.7 14213595.1 15999918.8 9585093.8 11418401.1 23288641.8 29410812.2 25065360 59093658.2 27007550.3 9914419.9 8076915.2 52008288.4 19765146.9 32707207.9 13709578.2 21061000.8 21300787.6 39382318.1 27323167.1 11437009.2 13761671.6 21406149.8 24784622.1 1-Methyladenosine 3358090.7 904420.2 2108980.5 2111655.6 3863406.9 4159411.4 3817003.9 3759264.3 3781664.5 4190537.7 3476592.9 4743697.4 3544849.4 4681539 4565815.3 5586315.6 3481984.3 4223095 3525930.9 3615900.9 3469863.5 2810578.7 3935961.2 2169363.4 3871139.4 3359065.5 3971061.8 3317494.1 5031174.5 4470104.8 4261040 3204660.7 3780010.1 3181831.3 3691032.6 1659142.6 4380244.2 4019064.1 3062707.1 1779364 2540150.4 700615 1049070.3 1691799.7 1521734 2936894.2 4406532.3 4040934.3 4329342.3 3958892.9 3184170.5 4445589.2 3775773.2 4148051.4 3342800.6 4691062.4 3587949.6 4413344.8 3305371.8 4717641.8 4429419.5 2723824.4 2475134.1 3115036.4 3653024.6 3769583.3 4960842.1 5385346.6 4712975.2 3067919.1 3592986.6 3318839.6 1724715.6 2931643.2 3185580 5248072.4 3266934 5063159.4 3665016.2 3188660.3 1389289.8 2138644.2 1022950.1 3507008.7 Oleic acid 13701021.9 3273494.8 3198006.3 2951012.3 4348187.2 4068035.9 3560020 9723481.2 9923696 23657964.7 10650211.5 15583859.8 8303749.3 3999381.8 5088509.1 3145314.8 14002717.5 18072156.7 14217941.2 3830498.6 3839526.4 3568548.1 12646924.4 4938231.4 8128388.5 2744645 3391705.4 5533145.9 6405361.2 9557323.9 7877988.7 22888079 13305020.4 18391128.8 10404556.5 6519937.9 10928376.7 10763950.1 14030392.3 4979192.1 4741594.8 3475268 3875546.8 5345992.6 5810735.7 16464952.6 17091837.6 28455960 4020139.9 6438570.9 9200651.3 5604754.4 10826966.1 5875773.2 16854258.1 4948332 3796582.8 5517881.5 6073895.8 3139727.2 6663646.6 4033859.6 4059205.4 4478434.9 6748962.7 12770634.9 18700119.1 9353500.8 9318951 14467812.9 7044751.6 3264185.2 15278091.9 4585485.8 3105860.3 6787958.3 8149239.4 8309028.8 21711913 11605508.9 4211840.6 4180670.9 4011168 14454199.4 retinoic acid 1871408.5 164167396.8 62334180.5 66723092.4 2691812.5 2432760.9 4335487.3 1736120.2 6408482.1 1825863.4 3523099 2669885.4 1903477.1 1584096.5 4255894 0 2121413.2 1998257 3581105.5 1673532.3 62054493 63424921.2 2230098.8 2975319.8 3096971.4 1611718.5 3497796.4 1943785.2 1834055 1718222.5 1793757.8 4169162.6 1848033.5 2771621.3 2303339.7 1811047.8 2096358.3 6861808.1 2985922.8 63234630 62825154 190242276.4 183914835.6 64691593.6 69462255.9 0 1672737.9 333747 1458421.4 202847.5 1153001.3 1052102 0 841882.5 0 723045.9 1242808.6 1114752.2 699459.2 1819989.4 2042171.3 64124971.5 66465545.8 1342208.6 1060005.1 1289512.4 2203494 1925964.2 3741924.5 1195511.6 965700.9 2162667.5 11545485.4 1384048.5 1254509.2 1242020.3 0 1111419.3 2593106.9 857875.2 64112343.5 63140181.6 159889277.4 1520406 Sphinganine 688982 3236496.9 3583529.8 3159671.5 725776.1 1376554.3 846726.2 0 734327 642714.9 2152434.4 427663.3 1133043.6 1211985 0 891522 811290.9 878484.9 941884.6 1126657.2 2498832.5 3822839.5 811787 621555.2 1483590.9 727590.1 938849.8 0 442048.6 1562452.7 817800.4 0 1806231.6 1481333.1 1866946.4 1446175.4 1214022.5 1532976.7 861149.7 3886618.4 3981921.9 3197807.7 3324425 3041830.1 4047516.1 812370.6 539921.7 353374 0 705913.6 1305258.5 0 0 1482084.9 1239681.9 896462 1284159 1166314.5 241235.3 1087821.7 1184386.5 4728299.1 2461595 991080.9 988594.9 1547902.4 4750987.3 1468263.6 1012157.3 0 1030021.9 1231251.7 1534866.6 730747.7 1215241.5 1186836.4 1121802.2 1606231.3 1312470.2 487378.9 2519932.7 2699404 2809115.9 1222005.4 Cytidine 23-cyclic phosphate 1920455 988610 1396307 1506602.7 91418 1714656.1 1522003.7 1559889.6 1420703.6 1453955.4 704250.8 1490444 1162838.5 1418436.4 1628959.2 2098379.2 1587000.7 1493759 2505324.3 1843802.5 1122315.3 1492848.9 1403388.9 1955680.1 1784910.1 1453710.4 1581894 1322249.8 1404310.6 1504523.9 1586211.7 3102754.1 2350870.2 1563127.4 646731.2 3477017.7 1475820.3 1658397.1 1580083.8 1521128.8 1227152.9 964192.8 1109208.3 1551219.9 1152335.5 2297175.6 2573916.4 1906013.6 1764625.7 2214725.8 1861843.7 2510944.4 1800514.8 1925055.4 1901703 2383596.7 1536556.6 2082984.2 1492452.5 2290920.6 1084661.1 1529398.7 686215.7 1713119 853983.2 790171.1 1671248.3 2179679.9 1212563.1 801080.1 1347310.3 1553449.2 1279558.8 1652166.5 618881.7 1768668.9 489669.7 1752424.1 1186213.3 2004175.6 1423255.2 590768.4 805418.4 1354527.8 Dodecanoylcarnitine 18707609.9 8192455.1 15683142.3 14755530 2768067.6 9149492 26732443.2 18922824.8 27858975.7 73799228.6 14792479.3 59859376.6 27024660.6 5389548 9658944.1 7512444.3 29396457.2 33350502.3 29143694.4 47872601.4 10187439.5 9043955.1 55649886.5 36100298 38070109.4 46928031.9 2683669.3 16286158.4 0 61868602.2 25107364.5 49181923 38041365.4 42008991.8 15565741.8 10189206.8 14275000.2 24485103.3 46497129.6 13316807.7 10022139.7 20186291.7 14333929.5 16126017.2 16415788.2 43157737.2 37741830.8 131535202.6 20391624.6 47328647.8 20240495.4 13500882.2 23582923.2 15136820.3 27995208.5 19796438.2 14316962.9 24363207.5 15724028.2 16370203.9 20304899.6 15136650.4 12621554.6 14674107.4 25823623.4 30707943.6 14488827.7 35975097.4 14288467.7 77662242.6 19741405.9 20675578.9 21880734.4 10815593 19159144.9 13535753.8 13579673.4 47576117.4 49114582.3 21582675.4 14445479.6 14754499.1 12618797.6 24528597.8 Cortexolone 858785.3 0 0 0 874301.8 894623.8 642046.7 568392.5 745705.6 6077459.7 0 1168966.3 1479806.1 767501 637706.5 1427982.2 611063.7 0 957512.5 2003045.2 0 4660587.3 2495441.8 1277169.5 1254560.2 0 503661.4 532702.5 0 622544.4 0 0 1996304.2 952344.4 0 0 1533017.7 597136.5 760985.6 0 1203767.6 0 0 3123410.8 0 1252674.7 518376 0 0 1840900.6 1608770.6 280802.3 0 449131.5 3687517.1 0 0 2018006.4 393722.3 0 1368513.8 0 0 0 1176493.6 0 3051149.3 1421012.8 776383.8 1263329.2 994214.7 0 0 631832.6 1065422.1 536450.6 485752.2 689311.5 1479492 0 0 0 0 1119646.7 Cortisol 14671161 12223931.8 13225716.4 13361993.7 9617961.1 16003111 19543308.7 10972201.8 15273605.9 10823862.8 14440071.1 23336509 24970664.7 11668044 14650479.1 16443107 51113367.2 9406417.1 21377423.5 24703884.8 13992133.1 13828995.8 26572718.8 23880079.1 8653670.8 0 12647434.1 20472018.9 5288038.9 22138128.9 9018388 7813810.8 9879417.8 11377200.4 7859582.7 3247652.9 21202372.8 15087740.4 20788708.5 14037608.6 12592012.7 13798922.4 13320089.2 13529443.8 13920862.1 10984010.4 9076961.2 4469340.2 11915532 35845477.4 19988667.3 16315849.4 5389116.5 14866791.2 41790637 11247581.1 9990864.4 27214703.1 12543733 10126667 8989401 14264857.4 14525433.3 8700660.3 17735996 14638826.6 31577104.6 13484732.8 14895297.6 24516579.5 15139942.6 9374229.4 5202460.9 17384666 21297189.7 13835365.8 11996609.7 23260039.1 25498872.4 8850857.5 12638702.5 11997524.7 11075798 22458165.3 Cholic acid 0 0 0 0 3400105.6 0 93101.3 0 0 0 569463.4 1081927.5 2110831.9 1468923.2 424868.7 1792523.7 427146.2 0 2267691.8 816943.5 0 0 0 0 1688202.2 1406175.7 0 1093657.5 544656.8 2285958 0 1428320.2 0 0 0 0 1313180.8 496048.8 0 0 0 0 0 0 0 0 463970.4 697977.8 455275.4 610328.6 0 2017789.1 0 0 0 0 0 0 590365.4 0 0 0 0 0 0 0 0 0 2579244.5 2068499.5 0 0 665184.5 366937.1 880265.8 0 0 1511297 6297755 886745.9 0 0 0 0 Glycocholic acid 2203447.5 2200326.4 2771686.1 3283070.1 2836965.6 2965185.2 1822369.6 3229725.1 3682539.7 0 2747840.5 6366627.6 2779915.2 7879450.9 2096945.2 2965209.2 0 1672743.2 6025027.8 0 2725465.9 2699762.4 0 2407159.6 0 0 3550254.4 1872974 4204531.6 2918936.9 2468459.3 26876324.7 0 1141636.6 9045948.4 2746410.3 2079051.1 1376732 0 2600770.2 2503857.3 2990043.6 1246276.8 3147547.6 851536.2 0 613080.5 3068034.6 2366285.6 94321.1 506369.6 4766949.2 0 6681994.8 0 0 6551019.7 0 2570788.4 12515738.8 7614438.9 2903378.1 1730814.7 3982620.6 4201160.4 0 3097977.2 0 7344778.4 5605942.4 1771103 1582676.1 9437759.3 3335088.4 6272997.8 5920136.8 6977502.2 9637256.8 1866481.8 4273544.4 2808797.9 2264968.5 0 2807823.1 Biliverdin 5638562.6 9478903.3 0 5590301.7 4437301.9 4057652.6 14661691.5 7798581.3 16011188.6 49786418 4713555 5068627.9 12184313.4 5092699.1 5378626.4 8047823 15339444.9 6205148.4 13467268.1 6550910.2 11150066.4 5456703.8 8765071.8 15640133.8 10490155.3 11728135.3 3935225.3 6087633.5 0 9385582.3 6337402.2 23037104.8 12987530.7 15890158.1 3932613.4 12670948.9 10019633.5 8820289.2 9607182.2 5659825.6 10124469 11624360.9 9107556.3 0 13175543.9 10298563.7 9621315.4 24327035.2 6627372.5 24250328.7 4688284.4 4833795.1 0 9055911.7 7198966.9 6010324.2 0 21163668.3 3481036.7 5965357.7 6525706.2 0 12923544.1 4940322.7 4053455.1 9108845.3 4129006.4 8651050.7 0 19879469 4652168.7 3966105.5 6365601.9 3947406.5 9150149.4 4559103.4 7521856.8 12103127.3 13645664.7 19044885.3 0 0 2469863.3 3730753.3 Bilirubin 150859521.7 115371319.2 73638721.9 77285338.7 187179830.7 153577924.1 528902097.3 310875396.3 635847073.8 1131245118 140146446.9 144707389.1 317428805.4 146584123.1 156670263.3 299186829.7 412762496.8 135830881.1 302540019.1 177237581.2 69379737 66047260.7 223748543.5 530098581.8 304936796.5 370848574.3 113405300.8 179397535.8 67474960 209907980.2 172252523.9 494436635.7 342425285.9 408851589.3 144785135.3 403541243.8 289554898.1 255568695.8 240466601 76658443.1 74612536.7 99385371.5 98220415.1 83583872.6 72756339.1 369260673.2 348549270.5 859550361.8 164814698.3 873555536.1 170300554.8 173770828.7 173060775.2 321332849.6 217424710.5 209079032.3 181988654 701176633.2 114494451.8 204415823.1 228717840.8 88509651.9 77740346.1 203224088.1 177708172.5 362664149.1 178323398.8 246707714.1 150399360.8 400387443.6 157818458.9 207421958.2 188523529.4 122073211.3 445588485.1 130216464.4 202385226.7 437178133 286582925.5 344187355.5 59923757.1 65581683.8 49632179 145940708.5 Stachyose 0 906888.6 0 0 0 0 214649.5 124672.4 0 0 0 0 296387.4 0 0 0 194758.1 0 0 360252.4 0 0 0 436416.6 0 0 386713.8 0 0 1273854.1 249717 0 2326834.7 139349.1 1772845.1 149291.6 0 0 0 0 0 2372161.3 1385401.5 0 0 464594.2 0 0 308985.8 0 0 222838 0 1570926 1316086.5 37046.9 571287.8 232922.3 0 665282.4 2660562.2 0 0 323982.1 69099.4 0 317865.8 0 144895.1 0 257850.2 398108.2 996945.4 0 155122.9 2182819 244333.4 404673.7 343155.3 0 0 0 1048966.8 0 Palmitoylcarnitine 41570861.6 41275369.9 43617173.7 45354056.5 39096322 42629430.5 45128419.6 56830496.8 41242871.9 88846269.8 177061290.1 51385801.6 61075539.7 48278369.9 37875699.2 38619016.9 53441196.3 61866516.3 55127878.2 55691362.3 33536198.8 34068755.9 72723978.7 69335770.6 55251002.2 55886211.2 33528553.2 32302110.4 27018875.7 57482905.8 68873326.4 75146081.2 66187694.3 75634809.9 51506660.4 70434859.7 41053479 49193861 56612581.2 41455992.9 41756761.9 47468077.5 40781160.3 44051587.5 39944102.1 80895720.4 57864868.7 93015278.1 46076624.6 58947633.7 62575081.1 54257478.4 40551651.6 36660471.8 52734522.5 57691477.7 36941089.4 50689968.6 31979175.1 56196369.5 38862753.8 41003972.3 35959420.3 32424008.5 63767078.4 59782269.3 154019847.1 63671031.6 50529668.9 73730519.3 44568575.2 73647978.8 78642183.6 47604160.9 51690482.9 43171503.9 41034099.9 62376457.5 110925180.5 46455704.4 34228217.4 37370071.4 39585049.4 41476463 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name chemical_ID Adduct InChiKey quantified m/z rtimes MSIconfidence(1-4) 1-Aminocyclopropanecarboxylic acid HMDB36458 M+H InChIKey=PAJPWUMXBYXFCZ-UHFFFAOYSA-N 102.055 74.5 1 Ketobutyric acid HMDB00005 M+H InChIKey=TYEYBOSBBBHJIV-UHFFFAOYSA-N 103.039 63.8 1 Cadaverine HMDB02322 M+H VHRGRCVQAFMJIZ-UHFFFAOYSA-N 103.123 68.6 1 Serine HMDB00187 M+H InChIKey=MTCFGRXMJLQNBG-REOHCLBHSA-N 106.0499 81.2 1 Benzylamine HMDB33871 M+H InChIKey=WGQKYBSKWIADBV-UHFFFAOYSA-N 108.0808 19.4 1 Hypotaurine HMDB00965 M+H InChIKey=VVIUBCNYACGLLV-UHFFFAOYSA-N 110.0271 74.6 1 Cytosine HMDB00630 M+H InChIKey=OPTASPLRGRRNAP-UHFFFAOYSA-N 112.0506 46.9 1 Histamine HMDB00870 M+H InChIKey=NTYJJOPFIAHURM-UHFFFAOYSA-N 112.0869 83.7 1 Uracil HMDB00300 M+H InChIKey=ISAKRJDGNUQOIC-UHFFFAOYSA-N 113.0346 43.8 1 Creatinine HMDB00562 M+H InChIKey=DDRJAANPRJIHGJ-UHFFFAOYSA-N 114.0662 39.6 1 Dihydrouracil HMDB00076 M+H InChIKey=OIVLITBTBDPEFK-UHFFFAOYSA-N 115.0502 37.7 1 Proline HMDB00162 M+H InChIKey=ONIBWKKTOPOVIA-BYPYZUCNSA-N 116.0706 77.6 1 Acetylglycine HMDB00532 M+H InChIKey=OKJIRPAQVSHGFK-UHFFFAOYSA-N 118.0498 30.6 1 Guanidoacetic acid HMDB00128 M+H InChIKey=BPMFZUMJYQTVII-UHFFFAOYSA-N 118.0616 64.6 1 Indole HMDB00738 M+H InChIKey=SIKJAQJRHWYJAI-UHFFFAOYSA-N 118.0651 40.3 1 Niacinamide HMDB01406 M+H InChIKey=DFPAKSUCGFBDDF-UHFFFAOYSA-N 123.0553 37.2 1 Taurine HMDB00251 M+H InChIKey=XOAAWQZATWQOTB-UHFFFAOYSA-N 126.022 62.1 1 Methylhistamine HMDB01861 M+H InChIKey=CPAGZVLINCPJEH-UHFFFAOYSA-N 126.1026 81 1 Pipecolic acid HMDB00070 M+H InChIKey=HXEACLLIILLPRG-UHFFFAOYSA-N 130.0863 74.4 1 Creatine HMDB00064 M+H InChIKey=CVSVTCORWBXHQV-UHFFFAOYSA-N 132.0768 69.2 1 Ornithine HMDB00214 M+H InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-N 133.0972 95.6 1 Aspartic acid HMDB00191 M+H InChIKey=CKLJMWTZIZZHCS-REOHCLBHSA-N 134.0448 87.9 1 Homocysteine HMDB00742 M+H InChIKey=FFFHZYDWPBMWHY-UHFFFAOYSA-N 136.0427 59.3 1 Hypoxanthine HMDB00157 M+H InChIKey=FDGQSTZJBFJUBT-UHFFFAOYSA-N 137.0458 44 1 Urocanic acid HMDB00301 M+H InChIKey=LOIYMIARKYCTBW-OWOJBTEDSA-N 139.0502 29.3 1 Glutamine HMDB00641 M+H InChIKey=ZDXPYRJPNDTMRX-VKHMYHEASA-N 147.0764 79.4 1 Lysine HMDB00182 M+H InChIKey=KDXKERNSBIXSRK-YFKPBYRVSA-N 147.1128 91 1 Glutamic acid HMDB00148 M+H InChIKey=WHUUTDBJXJRKMK-VKHMYHEASA-N 148.0604 75 1 Methionine HMDB00696 M+H InChIKey=FFEARJCKVFRZRR-BYPYZUCNSA-N 150.0584 55.7 1 3-Sulfinoalanine HMDB00996 M+H InChIKey=WVMUCBHSEHBMKA-REOHCLBHSA-N 154.0175 121.8 1 3-Hydroxyanthranilic acid HMDB01476 M+H InChIKey=WJXSWCUQABXPFS-UHFFFAOYSA-N 154.0499 32.9 1 Histidine HMDB00177 M+H InChIKey=HNDVDQJCIGZPNO-YFKPBYRVSA-N 156.0768 85.2 1 Allantoin HMDB00462 M+H InChIKey=POJWUDADGALRAB-UHFFFAOYSA-N 159.0513 46.9 1 Carnitine HMDB00062 M+H InChIKey=PHIQHXFUZVPYII-ZCFIWIBFSA-N 162.1125 66.5 1 5-Hydroxylysine HMDB00450 M+H InChIKey=YSMODUONRAFBET-UHNVWZDZSA-N 163.1078 160 1 Nicotine HMDB14330 M+H InChIKey=SNICXCGAKADSCV-UHFFFAOYSA-N 163.123 30.6 1 Phenylalanine HMDB00159 M+H InChIKey=COLNVLDHVKWLRT-QMMMGPOBSA-N 166.0863 47.6 1 Pyridoxal HMDB01545 M+H InChIKey=RADKZDMFGJYCBB-UHFFFAOYSA-N 168.0653 18.8 1 Uric acid HMDB00289 M+H InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-N 169.0357 73.8 1 Methylhistidine HMDB00001 M+H InChIKey=BRMWTNUJHUMWMS-LURJTMIESA-N 170.0924 86.2 1 Quinaldic acid HMDB00842 M+H InChIKey=LOAUVZALPPNFOQ-UHFFFAOYSA-N 174.055 21.4 1 Indoleacetic acid HMDB00197 M+H InChIKey=SEOVTRFCIGRIMH-UHFFFAOYSA-N 176.0707 27.3 1 Citrulline HMDB00904 M+H InChIKey=RHGKLRLOHDJJDR-BYPYZUCNSA-N 176.103 82.3 1 Serotonin HMDB00259 M+H InChIKey=QZAYGJVTTNCVMB-UHFFFAOYSA-N 177.1022 29.4 1 Hippuric acid HMDB00714 M+H InChIKey=QIAFMBKCNZACKA-UHFFFAOYSA-N 180.0655 31.8 1 Salsolinol HMDB05199 M+H InChIKey=IBRKLUSXDYATLG-UHFFFAOYSA-N 180.1019 24.7 1 Tyrosine HMDB00158 M+H InChIKey=OUYCCCASQSFEME-QMMMGPOBSA-N 182.0812 57.6 1 4-Pyridoxic acid HMDB00017 M+H InChIKey=HXACOUQIXZGNBF-UHFFFAOYSA-N 184.0605 40.2 1 N-Alpha-acetyllysine HMDB00446 M+H InChIKey=VEYYWZRYIYDQJM-UHFFFAOYSA-N 189.1234 64.4 1 Kynurenic acid HMDB00715 M+H InChIKey=HCZHHEIFKROPDY-UHFFFAOYSA-N 190.0499 19.1 1 Indole-3-methyl acetate HMDB29738 M+H InChIKey=KTHADMDGDNYQRX-UHFFFAOYSA-N 190.0863 32.9 1 5-Hydroxyindoleacetic acid HMDB00763 M+H InChIKey=DUUGKQCEGZLZNO-UHFFFAOYSA-N 192.0655 43.2 1 N-Acetyl-L-methionine HMDB11745 M+H InChIKey=XUYPXLNMDZIRQH-UHFFFAOYSA-N 192.0688 33 1 Caffeine HMDB01847 M+H InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N 195.0877 31.4 1 Acetylcarnitine HMDB00201 M+H InChIKey=RDHQFKQIGNGIED-UHFFFAOYSA-N 204.123 52.9 1 Tryptophan HMDB00929 M+H InChIKey=QIVBCDIJIAJPQS-VIFPVBQESA-N 205.0972 47 1 N-Acetyl-L-phenylalanine HMDB00512 M+H InChIKey=CBQJSKKFNMDLON-JTQLQIEISA-N 208.0969 29.3 1 Kynurenine HMDB00684 M+H InChIKey=YGPSJZOEDVAXAB-QMMMGPOBSA-N 209.092 49.2 1 N-Acetylserotonin HMDB01238 M+H InChIKey=MVAWJSIDNICKHF-UHFFFAOYSA-N 219.1127 32.7 1 Pantothenic acid HMDB00210 M+H InChIKey=GHOKWGTUZJEAQD-UHFFFAOYSA-N 220.1179 33.3 1 5-Hydroxy-L-tryptophan HMDB00472 M+H InChIKey=LDCYZAJDBXYCGN-UHFFFAOYSA-N 221.092 57.2 1 Cystathionine HMDB00099 M+H InChIKey=ILRYLPWNYFXEMH-WHFBIAKZSA-N 223.0747 181.4 1 Methyl jasmonate HMDB36583 M+H InChIKey=GEWDNTWNSAZUDX-LEPXEHPDNA-N 225.1485 23.7 1 Cystine HMDB00192 M+H InChIKey=LEVWYRKDKASIDU-IMJSIDKUSA-N 241.0309 192.8 1 Uridine HMDB00296 M+H InChIKey=DRTQHJPVMGBUCF-XVFCMESISA-N 245.0767 47.6 1 Palmitoleic acid HMDB03229 M+H InChIKey=SECPZKHBENQXJG-FPLPWBNLSA-N 255.2316 26.4 1 Glycerophosphocholine HMDB00086 M+H InChIKey=SUHOQUVVVLNYQR-QMMMGPOBSA-N 258.1098 123 1 Adenosine HMDB00050 M+H InChIKey=OIRDTQYFTABQOQ-KQYNXXCUSA-N 268.1036 44.6 1 Inosine HMDB00195 M+H InChIKey=UGQMRVRMYYASKQ-KQYNXXCUSA-N 269.0878 48.1 1 Gamma-Linolenic acid HMDB03073 M+H InChIKey=VZCCETWTMQHEPK-QNEBEIHSSA-N 279.2315 25.8 1 Linoleic acid HMDB00673 M+H InChIKey=OYHQOLUKZRVURQ-HZJYTTRNSA-N 281.2471 26.3 1 1-Methyladenosine HMDB03331 M+H InChIKey=GFYLSDSUCHVORB-IOSLPCCCSA-N 282.119 60.6 1 Oleic acid HMDB00207 M+H InChIKey=ZQPPMHVWECSIRJ-KTKRTIGZSA-N 283.2628 26.7 1 retinoic acid HMDB01852 M+H InChIKey=SHGAZHPCJJPHSC-YCNIQYBTSA-N 301.2169 25 1 Sphinganine HMDB00269 M+H InChIKey=OTKJDMGTUTTYMP-ZWKOTPCHSA-N 302.3051 26.1 1 Cytidine 23-cyclic phosphate HMDB11691 M+H InChIKey=NMPZCCZXCOMSDQ-ZRTZXPPTSA-N 306.0486 88.4 1 Dodecanoylcarnitine HMDB02250 M+H InChIKey=FUJLYHJROOYKRA-QGZVFWFLSA-N 344.2789 26.7 1 Cortexolone HMDB00015 M+H InChIKey=WHBHBVVOGNECLV-HMGFGKNBSA-N 347.2209 28.5 1 Cortisol HMDB00063 M+H InChIKey=JYGXADMDTFJGBT-CZFMHFDVSA-N 363.216 29.4 1 Cholic acid HMDB00619 M+H InChIKey=BHQCQFFYRZLCQQ-OELDTZBJSA-N 409.2941 26.9 1 Glycocholic acid HMDB00138 M+H InChIKey=RFDAIACWWDREDC-MZMBZMQMSA-N 466.3161 37.5 1 Biliverdin HMDB01008 M+H InChIKey=RCNSAJSGRJSBKK-YKSNQIBWSA-N 583.2547 28 1 Bilirubin HMDB00054 M+H InChIKey=BPYKTIZUTYGOLE-IFADSCNNSA-N 585.2721 26.7 1 Stachyose HMDB03553 M+H InChIKey=UQZIYBXSHAGNOE-XNSRJBNMSA-N 667.2282 228.5 1 Palmitoylcarnitine HMDB00222 M+H InChIKey=XOMRRQXKHMYMOC-OAQYLSRUSA-N 400.3416 26 1 METABOLITES_END #END