#METABOLOMICS WORKBENCH cclish_20230330_193733 DATATRACK_ID:3827 STUDY_ID:ST002536 ANALYSIS_ID:AN004171 PROJECT_ID:PR001632 VERSION 1 CREATED_ON March 31, 2023, 7:47 am #PROJECT PR:PROJECT_TITLE Effectors enabling adaptation to mitochondrial complex I loss in Hürthle cell PR:PROJECT_TITLE carcinoma PR:PROJECT_SUMMARY Oncocytic (Hürthle cell) carcinoma of the thyroid (HCC) is genetically PR:PROJECT_SUMMARY characterized by complex I mitochondrial DNA mutations and widespread PR:PROJECT_SUMMARY chromosomal losses. In this project, RNA-seq and metabolomics were used to PR:PROJECT_SUMMARY identify candidate molecular effectors activated by these genetic drivers. PR:INSTITUTE Broad Institute of MIT and Harvard PR:DEPARTMENT Metabolomics Platform PR:LAST_NAME Clish PR:FIRST_NAME Clary PR:ADDRESS 415 Main Street, Cambridge, MA, 02142, USA PR:EMAIL clary@broadinstitute.org PR:PHONE 617-714-7654 PR:FUNDING_SOURCE Inflammatory Bowel Disease Grant DK043351, Boston Area Diabetes and PR:FUNDING_SOURCE Endocrinology Research Center (BADERC) Award DK057521, the Bertarelli Rare PR:FUNDING_SOURCE Cancers Fund, the Elizabeth and Michael Ruane family, 2T32DK007028-46, NIH PR:FUNDING_SOURCE K00CA212468, NIH K12CA087723, and the Howard Hughes Medical Institute PR:PUBLICATIONS submitted PR:CONTRIBUTORS Raj K. Gopal, Venkata R. Vantaku, Apekshya Panda, Bryn Reimer, Sneha Rath, PR:CONTRIBUTORS Tsz-Leung To, Adam S. Fisch, Murat Cetinbas, Maia Livneh, Michael J. Calcaterra, PR:CONTRIBUTORS Benjamin J. Gigliotti, Kerry Pierce, Clary B. Clish, Dora Dias-Santagata, Peter PR:CONTRIBUTORS M. Sadow, Lori J. Wirth, Gilbert H. Daniels, Ruslan I. Sadreyev, Sarah E. Calvo, PR:CONTRIBUTORS Sareh Parangi, Vamsi K. Mootha #STUDY ST:STUDY_TITLE Effectors enabling adaptation to mitochondrial complex I loss in Hürthle cell ST:STUDY_TITLE carcinoma ST:STUDY_TYPE comparison of tumor versus normal tissue ST:STUDY_SUMMARY With the goal of performing RNA-seq and metabolomic profiling, a cohort of fresh ST:STUDY_SUMMARY frozen oncocytic (Hürthle cell) thyroid carcinoma (HCC) samples was established ST:STUDY_SUMMARY with confirmation of mtDNA mutation status and chromosomal copy number. This ST:STUDY_SUMMARY cohort contained 24 oncocytic (Hürthle cell) tumors with 18 cases having ST:STUDY_SUMMARY matched normal thyroid tissue. Tumor samples included 21 primary tumors ST:STUDY_SUMMARY comprised of 19 HCC (8 widely invasive, 11 minimally invasive) and 2 oncocytic ST:STUDY_SUMMARY (Hürthle cell) adenomas as well as 2 locoregional recurrences (LR) and 1 ST:STUDY_SUMMARY distant metastasis (DM). HCC samples were collected and stored as part of the ST:STUDY_SUMMARY Mass General Brigham Institutional Review Board (protocol number 2008P001466). ST:STUDY_SUMMARY Frozen tissue was accessed to create the cohort used in the study. ST:INSTITUTE Broad Institute of MIT and Harvard ST:DEPARTMENT Metabolomics Platform ST:LAST_NAME Clish ST:FIRST_NAME Clary ST:ADDRESS 415 Main Street, Cambridge, MA, 02142, USA ST:EMAIL clary@broadinstitute.org ST:PHONE 617-714-7654 ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS tumors from 24 subjects and matched normal tissue from a subset of 18 subjects ST:NUM_MALES N/A ST:NUM_FEMALES N/A #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENDER Male and female #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS HC001 HC001_T Tissue type:tumor mass (mg)=27; Vol. water added for homogenization (uL)=108; RAW_FILE_NAME=0001_MOO_GOP_TC_HP-HC001_T.RAW; RAW_FILE_NAME=0001_MOO_TC_HN_HC001_T.RAW; RAW_FILE_NAME=0001_MOO_GOP_TC_CP-HC001_T.RAW; RAW_FILE_NAME=0043c_0001re_MOO_GOP_TC_CN-HC001_T.RAW SUBJECT_SAMPLE_FACTORS HC001 HC001_N Tissue type:normal mass (mg)=43; Vol. water added for homogenization (uL)=172; RAW_FILE_NAME=0002_MOO_GOP_TC_HP-HC001_N.RAW; RAW_FILE_NAME=0002_MOO_TC_HN_HC001_N.RAW; RAW_FILE_NAME=0002_MOO_GOP_TC_CP-HC001_N.RAW; RAW_FILE_NAME=0002_MOO_GOP_TC_CN-HC001_N.RAW SUBJECT_SAMPLE_FACTORS HC002 HC002_N Tissue type:normal mass (mg)=49; Vol. water added for homogenization (uL)=196; RAW_FILE_NAME=0003_MOO_GOP_TC_HP-HC002_N.RAW; RAW_FILE_NAME=0003_MOO_TC_HN_HC002_N.RAW; RAW_FILE_NAME=0003_MOO_GOP_TC_CP-HC002_N.RAW; RAW_FILE_NAME=0003_MOO_GOP_TC_CN-HC002_N.RAW SUBJECT_SAMPLE_FACTORS HC002 HC002_T Tissue type:tumor mass (mg)=63; Vol. water added for homogenization (uL)=252; RAW_FILE_NAME=0004_MOO_GOP_TC_HP-HC002_T.RAW; RAW_FILE_NAME=0004_MOO_TC_HN_HC002_T.RAW; RAW_FILE_NAME=0004_MOO_GOP_TC_CP-HC002_T.RAW; RAW_FILE_NAME=0004_MOO_GOP_TC_CN-HC002_T.RAW SUBJECT_SAMPLE_FACTORS HC003 HC003_N Tissue type:normal mass (mg)=15; Vol. water added for homogenization (uL)=100; RAW_FILE_NAME=0006_MOO_GOP_TC_HP-HC003_N.RAW; RAW_FILE_NAME=0006_MOO_TC_HN_HC003_N.RAW; RAW_FILE_NAME=0006_MOO_GOP_TC_CP-HC003_N.RAW; RAW_FILE_NAME=0006_MOO_GOP_TC_CN-HC003_N.RAW SUBJECT_SAMPLE_FACTORS HC003 HC003_T Tissue type:tumor mass (mg)=37; Vol. water added for homogenization (uL)=148; RAW_FILE_NAME=0005_MOO_GOP_TC_HP-HC003_T.RAW; RAW_FILE_NAME=0005_MOO_TC_HN_HC003_T.RAW; RAW_FILE_NAME=0005_MOO_GOP_TC_CP-HC003_T.RAW; RAW_FILE_NAME=0005_MOO_GOP_TC_CN-HC003_T.RAW SUBJECT_SAMPLE_FACTORS HC004 HC004_N Tissue type:normal mass (mg)=11; Vol. water added for homogenization (uL)=100; RAW_FILE_NAME=0007_MOO_GOP_TC_HP-HC004_N.RAW; RAW_FILE_NAME=0007_MOO_TC_HN_HC004_N.RAW; RAW_FILE_NAME=0007_MOO_GOP_TC_CP-HC004_N.RAW; RAW_FILE_NAME=0007_MOO_GOP_TC_CN-HC004_N.RAW SUBJECT_SAMPLE_FACTORS HC004 HC004_T Tissue type:tumor mass (mg)=39; Vol. water added for homogenization (uL)=156; RAW_FILE_NAME=0008_MOO_GOP_TC_HP-HC004_T.RAW; RAW_FILE_NAME=0008_MOO_TC_HN_HC004_T.RAW; RAW_FILE_NAME=0008_MOO_GOP_TC_CP-HC004_T.RAW; RAW_FILE_NAME=0008_MOO_GOP_TC_CN-HC004_T.RAW SUBJECT_SAMPLE_FACTORS HC005 HC005_N Tissue type:normal mass (mg)=9; Vol. water added for homogenization (uL)=100; RAW_FILE_NAME=0009_MOO_GOP_TC_HP-HC005_N.RAW; RAW_FILE_NAME=0009_MOO_TC_HN_HC005_N.RAW; RAW_FILE_NAME=0009_MOO_GOP_TC_CP-HC005_N.RAW; RAW_FILE_NAME=0009_MOO_GOP_TC_CN-HC005_N.RAW SUBJECT_SAMPLE_FACTORS HC005 HC005_T Tissue type:tumor mass (mg)=7; Vol. water added for homogenization (uL)=100; RAW_FILE_NAME=0010_MOO_GOP_TC_HP-HC005_T.RAW; RAW_FILE_NAME=0010_MOO_TC_HN_HC005_T.RAW; RAW_FILE_NAME=0010_MOO_GOP_TC_CP-HC005_T.RAW; RAW_FILE_NAME=0010_MOO_GOP_TC_CN-HC005_T.RAW SUBJECT_SAMPLE_FACTORS HC006 HC006_N Tissue type:normal mass (mg)=41; Vol. water added for homogenization (uL)=164; RAW_FILE_NAME=0011_MOO_GOP_TC_HP-HC006_N.RAW; RAW_FILE_NAME=0011_MOO_TC_HN_HC006_N.RAW; RAW_FILE_NAME=0011_MOO_GOP_TC_CP-HC006_N.RAW; RAW_FILE_NAME=0011_MOO_GOP_TC_CN-HC006_N.RAW SUBJECT_SAMPLE_FACTORS HC006 HC006_T Tissue type:tumor mass (mg)=34; Vol. water added for homogenization (uL)=136; RAW_FILE_NAME=0012_MOO_GOP_TC_HP-HC006_T.RAW; RAW_FILE_NAME=0012_MOO_TC_HN_HC006_T.RAW; RAW_FILE_NAME=0012_MOO_GOP_TC_CP-HC006_T.RAW; RAW_FILE_NAME=0012_MOO_GOP_TC_CN-HC006_T.RAW SUBJECT_SAMPLE_FACTORS HC007 HC007_N Tissue type:normal mass (mg)=29; Vol. water added for homogenization (uL)=116; RAW_FILE_NAME=0013_MOO_GOP_TC_HP-HC007_N.RAW; RAW_FILE_NAME=0013_MOO_TC_HN_HC007_N.RAW; RAW_FILE_NAME=0013_MOO_GOP_TC_CP-HC007_N.RAW; RAW_FILE_NAME=0013_MOO_GOP_TC_CN-HC007_N.RAW SUBJECT_SAMPLE_FACTORS HC007 HC007_T Tissue type:tumor mass (mg)=32; Vol. water added for homogenization (uL)=128; RAW_FILE_NAME=0014_MOO_GOP_TC_HP-HC007_T.RAW; RAW_FILE_NAME=0014_MOO_TC_HN_HC007_T.RAW; RAW_FILE_NAME=0014_MOO_GOP_TC_CP-HC007_T.RAW; RAW_FILE_NAME=0014_MOO_GOP_TC_CN-HC007_T.RAW SUBJECT_SAMPLE_FACTORS HC008 HC008_N Tissue type:normal mass (mg)=30; Vol. water added for homogenization (uL)=120; RAW_FILE_NAME=0016_MOO_GOP_TC_HP-HC008_N.RAW; RAW_FILE_NAME=0016_MOO_TC_HN_HC008_N.RAW; RAW_FILE_NAME=0016_MOO_GOP_TC_CP-HC008_N.RAW; RAW_FILE_NAME=0016_MOO_GOP_TC_CN-HC008_N.RAW SUBJECT_SAMPLE_FACTORS HC008 HC008_T Tissue type:tumor mass (mg)=32; Vol. water added for homogenization (uL)=128; RAW_FILE_NAME=0015_MOO_GOP_TC_HP-HC008_T.RAW; RAW_FILE_NAME=0015_MOO_TC_HN_HC008_T.RAW; RAW_FILE_NAME=0015_MOO_GOP_TC_CP-HC008_T.RAW; RAW_FILE_NAME=0015_MOO_GOP_TC_CN-HC008_T.RAW SUBJECT_SAMPLE_FACTORS HC009 HC009_N Tissue type:normal mass (mg)=42; Vol. water added for homogenization (uL)=168; RAW_FILE_NAME=0018_MOO_GOP_TC_HP-HC009_N.RAW; RAW_FILE_NAME=0018_MOO_TC_HN_HC009_N.RAW; RAW_FILE_NAME=0018_MOO_GOP_TC_CP-HC009_N.RAW; RAW_FILE_NAME=0018_MOO_GOP_TC_CN-HC009_N.RAW SUBJECT_SAMPLE_FACTORS HC009 HC009_T Tissue type:tumor mass (mg)=68; Vol. water added for homogenization (uL)=272; RAW_FILE_NAME=0017_MOO_GOP_TC_HP-HC009_T.RAW; RAW_FILE_NAME=0017_MOO_TC_HN_HC009_T.RAW; RAW_FILE_NAME=0017_MOO_GOP_TC_CP-HC009_T.RAW; RAW_FILE_NAME=0017_MOO_GOP_TC_CN-HC009_T.RAW SUBJECT_SAMPLE_FACTORS HC010 HC010_N Tissue type:normal mass (mg)=31; Vol. water added for homogenization (uL)=124; RAW_FILE_NAME=0020_MOO_GOP_TC_HP-HC010_N.RAW; RAW_FILE_NAME=0020_MOO_TC_HN_HC010_N.RAW; RAW_FILE_NAME=0020_MOO_GOP_TC_CP-HC010_N.RAW; RAW_FILE_NAME=0020_MOO_GOP_TC_CN-HC010_N.RAW SUBJECT_SAMPLE_FACTORS HC010 HC010_T Tissue type:tumor mass (mg)=24; Vol. water added for homogenization (uL)=100; RAW_FILE_NAME=0019_MOO_GOP_TC_HP-HC010_T.RAW; RAW_FILE_NAME=0019_MOO_TC_HN_HC010_T.RAW; RAW_FILE_NAME=0019_MOO_GOP_TC_CP-HC010_T.RAW; RAW_FILE_NAME=0019_MOO_GOP_TC_CN-HC010_T.RAW SUBJECT_SAMPLE_FACTORS HC011 HC011_N Tissue type:normal mass (mg)=41; Vol. water added for homogenization (uL)=164; RAW_FILE_NAME=0021_MOO_GOP_TC_HP-HC011_N.RAW; RAW_FILE_NAME=0021_MOO_TC_HN_HC011_N.RAW; RAW_FILE_NAME=0021_MOO_GOP_TC_CP-HC011_N.RAW; RAW_FILE_NAME=0021_MOO_GOP_TC_CN-HC011_N.RAW SUBJECT_SAMPLE_FACTORS HC011 HC011_T Tissue type:tumor mass (mg)=43; Vol. water added for homogenization (uL)=172; RAW_FILE_NAME=0022_MOO_GOP_TC_HP-HC011_T.RAW; RAW_FILE_NAME=0022_MOO_TC_HN_HC011_T.RAW; RAW_FILE_NAME=0022_MOO_GOP_TC_CP-HC011_T.RAW; RAW_FILE_NAME=0022_MOO_GOP_TC_CN-HC011_T.RAW SUBJECT_SAMPLE_FACTORS HC012 HC012_N Tissue type:normal mass (mg)=46; Vol. water added for homogenization (uL)=184; RAW_FILE_NAME=0024_MOO_GOP_TC_HP-HC012_N.RAW; RAW_FILE_NAME=0024_MOO_TC_HN_HC012_N.RAW; RAW_FILE_NAME=0024_MOO_GOP_TC_CP-HC012_N.RAW; RAW_FILE_NAME=0024_MOO_GOP_TC_CN-HC012_N.RAW SUBJECT_SAMPLE_FACTORS HC012 HC012_T Tissue type:tumor mass (mg)=45; Vol. water added for homogenization (uL)=180; RAW_FILE_NAME=0023_MOO_GOP_TC_HP-HC012_T.RAW; RAW_FILE_NAME=0023_MOO_TC_HN_HC012_T.RAW; RAW_FILE_NAME=0023_MOO_GOP_TC_CP-HC012_T.RAW; RAW_FILE_NAME=0023_MOO_GOP_TC_CN-HC012_T.RAW SUBJECT_SAMPLE_FACTORS HC013 HC013_N Tissue type:normal mass (mg)=45; Vol. water added for homogenization (uL)=180; RAW_FILE_NAME=0025_MOO_GOP_TC_HP-HC013_N.RAW; RAW_FILE_NAME=0025_MOO_TC_HN_HC013_N.RAW; RAW_FILE_NAME=0025_MOO_GOP_TC_CP-HC013_N.RAW; RAW_FILE_NAME=0025_MOO_GOP_TC_CN-HC013_N.RAW SUBJECT_SAMPLE_FACTORS HC013 HC013_T Tissue type:tumor mass (mg)=36; Vol. water added for homogenization (uL)=144; RAW_FILE_NAME=0026_MOO_GOP_TC_HP-HC013_T.RAW; RAW_FILE_NAME=0026_MOO_TC_HN_HC013_T.RAW; RAW_FILE_NAME=0026_MOO_GOP_TC_CP-HC013_T.RAW; RAW_FILE_NAME=0026_MOO_GOP_TC_CN-HC013_T.RAW SUBJECT_SAMPLE_FACTORS HC014 HC014_N Tissue type:normal mass (mg)=38; Vol. water added for homogenization (uL)=152; RAW_FILE_NAME=0028_MOO_GOP_TC_HP-HC014_N.RAW; RAW_FILE_NAME=0028_MOO_TC_HN_HC014_N.RAW; RAW_FILE_NAME=0028_MOO_GOP_TC_CP-HC014_N.RAW; RAW_FILE_NAME=0028_MOO_GOP_TC_CN-HC014_N.RAW SUBJECT_SAMPLE_FACTORS HC014 HC014_T Tissue type:tumor mass (mg)=59; Vol. water added for homogenization (uL)=236; RAW_FILE_NAME=0027_MOO_GOP_TC_HP-HC014_T.RAW; RAW_FILE_NAME=0027_MOO_TC_HN_HC014_T.RAW; RAW_FILE_NAME=0027_MOO_GOP_TC_CP-HC014_T.RAW; RAW_FILE_NAME=0027_MOO_GOP_TC_CN-HC014_T.RAW SUBJECT_SAMPLE_FACTORS HC015 HC015_N Tissue type:normal mass (mg)=31; Vol. water added for homogenization (uL)=124; RAW_FILE_NAME=0030_MOO_GOP_TC_HP-HC015_N.RAW; RAW_FILE_NAME=0030_MOO_TC_HN_HC015_N.RAW; RAW_FILE_NAME=0030_MOO_GOP_TC_CP-HC015_N.RAW; RAW_FILE_NAME=0030_MOO_GOP_TC_CN-HC015_N.RAW SUBJECT_SAMPLE_FACTORS HC015 HC015_T Tissue type:tumor mass (mg)=29; Vol. water added for homogenization (uL)=116; RAW_FILE_NAME=0029_MOO_GOP_TC_HP-HC015_T.RAW; RAW_FILE_NAME=0029_MOO_TC_HN_HC015_T.RAW; RAW_FILE_NAME=0029_MOO_GOP_TC_CP-HC015_T.RAW; RAW_FILE_NAME=0029_MOO_GOP_TC_CN-HC015_T.RAW SUBJECT_SAMPLE_FACTORS HC016 HC016_N Tissue type:normal mass (mg)=25; Vol. water added for homogenization (uL)=100; RAW_FILE_NAME=0032_MOO_GOP_TC_HP-HC016_N.RAW; RAW_FILE_NAME=0032_MOO_TC_HN_HC016_N.RAW; RAW_FILE_NAME=0032_MOO_GOP_TC_CP-HC016_N.RAW; RAW_FILE_NAME=0032_MOO_GOP_TC_CN-HC016_N.RAW SUBJECT_SAMPLE_FACTORS HC016 HC016_T Tissue type:tumor mass (mg)=50; Vol. water added for homogenization (uL)=200; RAW_FILE_NAME=0031_MOO_GOP_TC_HP-HC016_T.RAW; RAW_FILE_NAME=0031_MOO_TC_HN_HC016_T.RAW; RAW_FILE_NAME=0031_MOO_GOP_TC_CP-HC016_T.RAW; RAW_FILE_NAME=0031_MOO_GOP_TC_CN-HC016_T.RAW SUBJECT_SAMPLE_FACTORS HC017 HC017_T Tissue type:tumor mass (mg)=49; Vol. water added for homogenization (uL)=196; RAW_FILE_NAME=0033_MOO_GOP_TC_HP-HC017_T.RAW; RAW_FILE_NAME=0033_MOO_TC_HN_HC017_T.RAW; RAW_FILE_NAME=0033_MOO_GOP_TC_CP-HC017_T.RAW; RAW_FILE_NAME=0033_MOO_GOP_TC_CN-HC017_T.RAW SUBJECT_SAMPLE_FACTORS HC018 HC018_T Tissue type:tumor mass (mg)=51; Vol. water added for homogenization (uL)=204; RAW_FILE_NAME=0034_MOO_GOP_TC_HP-HC018_T.RAW; RAW_FILE_NAME=0034_MOO_TC_HN_HC018_T.RAW; RAW_FILE_NAME=0034_MOO_GOP_TC_CP-HC018_T.RAW; RAW_FILE_NAME=0034_MOO_GOP_TC_CN-HC018_T.RAW SUBJECT_SAMPLE_FACTORS HC019 HC019_T Tissue type:tumor mass (mg)=45; Vol. water added for homogenization (uL)=180; RAW_FILE_NAME=0035_MOO_GOP_TC_HP-HC019_T.RAW; RAW_FILE_NAME=0035_MOO_TC_HN_HC019_T.RAW; RAW_FILE_NAME=0035_MOO_GOP_TC_CP-HC019_T.RAW; RAW_FILE_NAME=0035_MOO_GOP_TC_CN-HC019_T.RAW SUBJECT_SAMPLE_FACTORS HC020 HC020_T Tissue type:tumor mass (mg)=55; Vol. water added for homogenization (uL)=220; RAW_FILE_NAME=0036_MOO_GOP_TC_HP-HC020_T.RAW; RAW_FILE_NAME=0036_MOO_TC_HN_HC020_T.RAW; RAW_FILE_NAME=0036_MOO_GOP_TC_CP-HC020_T.RAW; RAW_FILE_NAME=0036_MOO_GOP_TC_CN-HC020_T.RAW SUBJECT_SAMPLE_FACTORS HC021 HC021_N Tissue type:normal mass (mg)=39; Vol. water added for homogenization (uL)=156; RAW_FILE_NAME=0038_MOO_GOP_TC_HP-HC021_N.RAW; RAW_FILE_NAME=0038_MOO_TC_HN_HC021_N.RAW; RAW_FILE_NAME=0038_MOO_GOP_TC_CP-HC021_N.RAW; RAW_FILE_NAME=0038_MOO_GOP_TC_CN-HC021_N.RAW SUBJECT_SAMPLE_FACTORS HC021 HC021_T Tissue type:tumor mass (mg)=29; Vol. water added for homogenization (uL)=116; RAW_FILE_NAME=0037_MOO_GOP_TC_HP-HC021_T.RAW; RAW_FILE_NAME=0037_MOO_TC_HN_HC021_T.RAW; RAW_FILE_NAME=0037_MOO_GOP_TC_CP-HC021_T.RAW; RAW_FILE_NAME=0037_MOO_GOP_TC_CN-HC021_T.RAW SUBJECT_SAMPLE_FACTORS HC022 HC022_N Tissue type:normal mass (mg)=19; Vol. water added for homogenization (uL)=100; RAW_FILE_NAME=0039_MOO_GOP_TC_HP-HC022_N.RAW; RAW_FILE_NAME=0039_MOO_TC_HN_HC022_N.RAW; RAW_FILE_NAME=0039_MOO_GOP_TC_CP-HC022_N.RAW; RAW_FILE_NAME=0039_MOO_GOP_TC_CN-HC022_N.RAW SUBJECT_SAMPLE_FACTORS HC022 HC022_T Tissue type:tumor mass (mg)=46; Vol. water added for homogenization (uL)=184; RAW_FILE_NAME=0040_MOO_GOP_TC_HP-HC022_T.RAW; RAW_FILE_NAME=0040_MOO_TC_HN_HC022_T_180119152600.RAW; RAW_FILE_NAME=0040_MOO_GOP_TC_CP-HC022_T.RAW; RAW_FILE_NAME=0040_MOO_GOP_TC_CN-HC022_T.RAW SUBJECT_SAMPLE_FACTORS HC023 HC023_T Tissue type:tumor mass (mg)=45; Vol. water added for homogenization (uL)=180; RAW_FILE_NAME=0041_MOO_GOP_TC_HP-HC023_T.RAW; RAW_FILE_NAME=0041_MOO_TC_HN_HC023_T.RAW; RAW_FILE_NAME=0041_MOO_GOP_TC_CP-HC023_T.RAW; RAW_FILE_NAME=0041_MOO_GOP_TC_CN-HC023_T.RAW SUBJECT_SAMPLE_FACTORS HC024 HC024_T Tissue type:tumor mass (mg)=54; Vol. water added for homogenization (uL)=216; RAW_FILE_NAME=0042_MOO_GOP_TC_HP-HC024_T.RAW; RAW_FILE_NAME=0042_MOO_TC_HN_HC024_T.RAW; RAW_FILE_NAME=0042_MOO_GOP_TC_CP-HC024_T.RAW; RAW_FILE_NAME=0042_MOO_GOP_TC_CN-HC024_T.RAW SUBJECT_SAMPLE_FACTORS Polled_QC PREFA1 Tissue type:pooled homogenate QC mass (mg)=NA; Vol. water added for homogenization (uL)=NA; RAW_FILE_NAME=0000e_MOO_GOP_TC_HP-PPREFA1.RAW; RAW_FILE_NAME=0000c_MOO_TC_HN_PREFA01.RAW; RAW_FILE_NAME=0000c_MOO_GOP_TC_CP-PREFA01.RAW; RAW_FILE_NAME=0043a_0000rea_MOO_GOP_TC_CN-PREFA01.RAW SUBJECT_SAMPLE_FACTORS Polled_QC PREFA2 Tissue type:pooled homogenate QC mass (mg)=NA; Vol. water added for homogenization (uL)=NA; RAW_FILE_NAME=0020a_MOO_GOP_TC_HP-PPREFA2.RAW; RAW_FILE_NAME=0021a_MOO_TC_HN_PREFA02.RAW; RAW_FILE_NAME=0020a_MOO_GOP_TC_CP-PREFA02.RAW; RAW_FILE_NAME=0020a_MOO_GOP_TC_CN-PREFA02.RAW SUBJECT_SAMPLE_FACTORS Polled_QC PREFA3 Tissue type:pooled homogenate QC mass (mg)=NA; Vol. water added for homogenization (uL)=NA; RAW_FILE_NAME=0042a_MOO_GOP_TC_HP-PPREFA3.RAW; RAW_FILE_NAME=0042a_MOO_TC_HN_PREFA03.RAW; RAW_FILE_NAME=0042a_MOO_GOP_TC_CP-PREFA03.RAW; RAW_FILE_NAME=0042a_MOO_GOP_TC_CN-PREFA03.RAW SUBJECT_SAMPLE_FACTORS Polled_QC PREFB1 Tissue type:pooled homogenate QC mass (mg)=NA; Vol. water added for homogenization (uL)=NA; RAW_FILE_NAME=0000f_MOO_GOP_TC_HP-PPREFB1.RAW; RAW_FILE_NAME=0000d_MOO_TC_HN_PREFB01.RAW; RAW_FILE_NAME=0000d_MOO_GOP_TC_CP-PREFB01.RAW; RAW_FILE_NAME=0043b_0000reb_MOO_GOP_TC_CN-PREFB01.RAW SUBJECT_SAMPLE_FACTORS Polled_QC PREFB2 Tissue type:pooled homogenate QC mass (mg)=NA; Vol. water added for homogenization (uL)=NA; RAW_FILE_NAME=0020b_MOO_GOP_TC_HP-PPREFB2.RAW; RAW_FILE_NAME=0021a_MOO_TC_HN_PREFB02.RAW; RAW_FILE_NAME=0020b_MOO_GOP_TC_CP-PREFB02.RAW; RAW_FILE_NAME=0020b_MOO_GOP_TC_CN-PREFB02.RAW SUBJECT_SAMPLE_FACTORS Polled_QC PREFB3 Tissue type:pooled homogenate QC mass (mg)=NA; Vol. water added for homogenization (uL)=NA; RAW_FILE_NAME=0042b_MOO_GOP_TC_HP-PPREFB3.RAW; RAW_FILE_NAME=0042b_MOO_TC_HN_PREFB03.RAW; RAW_FILE_NAME=0042b_MOO_GOP_TC_CP-PREFB03.RAW; RAW_FILE_NAME=0042b_MOO_GOP_TC_CN-PREFB03.RAW #COLLECTION CO:COLLECTION_SUMMARY HCC and normal samples were collected surgically and stored as part of the Mass CO:COLLECTION_SUMMARY General Brigham Institutional Review Board (protocol number 2008P001466). Frozen CO:COLLECTION_SUMMARY tissue was accessed to create the cohort used in this study. CO:COLLECTION_PROTOCOL_ID MGB IRB 2008P001466 CO:SAMPLE_TYPE Oncocytic (Hürthle cell) thyroid carcinoma (HCC) tumors and normal thyroid CO:SAMPLE_TYPE tissue CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY no treatment was used in the study #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Frozen tissues were weighed and homogenized in 4 volumes of water (4 µL of SP:SAMPLEPREP_SUMMARY water/mg tissue, 4°C) using a bead beater (TissueLyser II, QIAGEN; Germantown, SP:SAMPLEPREP_SUMMARY MD). Tissue homogenates were aliquoted to prepare extracts for four different SP:SAMPLEPREP_SUMMARY LC-MS methods: HILIC-pos: 10 µL of each tissue homogenate was extracted using SP:SAMPLEPREP_SUMMARY 90 µL of acetonitrile/methanol/formic acid (74.9:24.9:0.2 v/v/v) containing SP:SAMPLEPREP_SUMMARY stable isotope-labeled internal standards (valine-d8, Sigma-Aldrich; St. Louis, SP:SAMPLEPREP_SUMMARY MO; and phenylalanine-d8, Cambridge Isotope Laboratories; Andover, MA). The SP:SAMPLEPREP_SUMMARY samples were centrifuged (10 min, 9,000 x g, 4°C), and the supernatants were SP:SAMPLEPREP_SUMMARY transferred to autosampler vials containing deactivated glass inserts. SP:SAMPLEPREP_SUMMARY HILIC-neg: 30 µL of each tissue homogenate was extracted using 120 µL of 80% SP:SAMPLEPREP_SUMMARY methanol containing inosine-15N4, thymine-d4 and glycocholate-d4 internal SP:SAMPLEPREP_SUMMARY standards (Cambridge Isotope Laboratories; Andover, MA). The samples were SP:SAMPLEPREP_SUMMARY centrifuged (10 min, 9,000 x g, 4°C), and the supernatants were transferred to SP:SAMPLEPREP_SUMMARY autosampler vials containing deactivated glass inserts. C8-pos: 10 µL of each SP:SAMPLEPREP_SUMMARY tissue homogenate was extracted using 190 µL of isopropanol containing SP:SAMPLEPREP_SUMMARY 1,2-didodecanoyl-sn-glycero-3-phosphocholine (Avanti Polar Lipids; Alabaster, SP:SAMPLEPREP_SUMMARY AL). The samples were centrifuged (10 min, 9,000 x g, ambient temperature), and SP:SAMPLEPREP_SUMMARY the supernatants were transferred to autosampler vials containing deactivated SP:SAMPLEPREP_SUMMARY glass inserts. C18-neg: 30 µL of each tissue homogenate was extracted using 90 SP:SAMPLEPREP_SUMMARY µL of methanol containing 15R-15-methyl PGA2, 15S-15-methyl PGD2, 15S-15-methyl SP:SAMPLEPREP_SUMMARY PGE1, 15S-15-methyl PGE2, and 15R-15-methyl PGF2alpha as an internal standards SP:SAMPLEPREP_SUMMARY (Cayman Chemical Co.; Ann Arbor, MI). The samples were centrifuged (10 min, SP:SAMPLEPREP_SUMMARY 9,000 x g, 4°C), and the supernatants were transferred to autosampler vials SP:SAMPLEPREP_SUMMARY containing deactivated glass inserts. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY HILIC-pos: Hydrophilic interaction liquid chromatography (HILIC) analysis of CH:CHROMATOGRAPHY_SUMMARY water soluble metabolites in the positive ionization mode CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Shimadzu Nexera X2 CH:COLUMN_NAME Waters Atlantis HILIC (150 x 2.1mm,3um,100Å CH:SOLVENT_A 100% water; 0.1% formic acid; 10 mM ammonium formate CH:SOLVENT_B 100% acetonitrile; 0.1% formic acid CH:FLOW_GRADIENT 0-0.5 min, isocratic 95% B; 0.5-10.5 min, gradient to 40% B; 10.5-15 min, CH:FLOW_GRADIENT isocratic 40% B; 15-17 min, gradient to 95% B CH:FLOW_RATE 250 uL/min CH:COLUMN_TEMPERATURE 30 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS MS analyses were carried out using electrospray ionization in the positive ion MS:MS_COMMENTS mode using full scan analysis over 70-800 m/z at 70,000 resolution and 3 Hz data MS:MS_COMMENTS acquisition rate. Other MS settings were: sheath gas 40, sweep gas 2, spray MS:MS_COMMENTS voltage 3.5 kV, capillary temperature 350°C, S-lens RF 40, heater temperature MS:MS_COMMENTS 300°C, microscans 1, automatic gain control target 1e6, and maximum ion time MS:MS_COMMENTS 250 ms. Raw data were processed using TraceFinder 3.3 software (Thermo Fisher MS:MS_COMMENTS Scientific; Waltham, MA) and Progenesis QI (Nonlinear Dynamics; Newcastle upon MS:MS_COMMENTS Tyne, UK). Metabolite identities were confirmed using authentic reference MS:MS_COMMENTS standards. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples HC001_N HC001_T HC002_N HC002_T HC003_N HC003_T HC004_N HC004_T HC005_N HC005_T HC006_N HC006_T HC007_N HC007_T HC008_N HC008_T HC009_N HC009_T HC010_N HC010_T HC011_N HC011_T HC012_N HC012_T HC013_N HC013_T HC014_N HC014_T HC015_N HC015_T HC016_N HC016_T HC017_T HC018_T HC019_T HC020_T HC021_N HC021_T HC022_N HC022_T HC023_T HC024_T PREFA1 PREFB1 PREFA2 PREFB2 PREFA3 PREFB3 Factors Tissue type:normal Tissue type:tumor Tissue type:normal Tissue type:tumor Tissue type:normal Tissue type:tumor Tissue type:normal Tissue type:tumor Tissue type:normal Tissue type:tumor Tissue type:normal Tissue type:tumor Tissue type:normal Tissue type:tumor Tissue type:normal Tissue type:tumor Tissue type:normal Tissue type:tumor Tissue type:normal Tissue type:tumor Tissue type:normal Tissue type:tumor Tissue type:normal Tissue type:tumor Tissue type:normal Tissue type:tumor Tissue type:normal Tissue type:tumor Tissue type:normal Tissue type:tumor Tissue type:normal Tissue type:tumor Tissue type:tumor Tissue type:tumor Tissue type:tumor Tissue type:tumor Tissue type:normal Tissue type:tumor Tissue type:normal Tissue type:tumor Tissue type:tumor Tissue type:tumor Tissue type:pooled homogenate QC Tissue type:pooled homogenate QC Tissue type:pooled homogenate QC Tissue type:pooled homogenate QC Tissue type:pooled homogenate QC Tissue type:pooled homogenate QC phenylalanine-d8 129183 123950 116385 46311 127661 57529 118822 92637 128739 127009 117615 99806 119069 104076 115607 85767 114012 53138 117518 121247 120116 119754 108274 73358 116625 59291 119167 74009 113064 63386 116860 64457 59981 74567 88498 42478 118474 70973 88462 95473 65476 74489 81984 78855 73978 75693 90285 85278 valine-d8 39749 38559 40725 51238 44671 41545 41462 44285 43560 42747 39442 39851 36257 40260 36033 39872 35956 40875 35487 38347 36557 38046 36430 41389 36871 42496 44796 46340 40108 40708 37492 49592 54355 59017 46152 50128 43606 46151 41038 50156 51613 51750 45261 43925 39777 39913 48408 49471 1-methyladenosine 25816 12603 26604 37114 12917 99333 3322 52746 7968 15423 21638 14163 18618 58093 28232 45747 25052 44329 15535 908 25201 22988 11179 49169 9293 26169 8009 25464 15912 61712 18709 86109 66379 128619 45537 66534 16719 55865 40482 55821 68453 30433 64929 63228 47439 46534 57995 60062 1-methylguanine 2727 3344 4271 6934 2078 7737 1242 10025 1497 1792 2692 1994 1988 6975 3292 4689 2591 8659 1450 2086 2660 4006 1500 7104 1817 4439 1325 3961 1836 7284 1796 4630 9064 16487 5729 3688 1718 6628 3948 4366 4583 3940 10926 10213 5498 5325 5226 5534 1-methylguanosine 22530 10380 27766 34570 5523 49662 1701 65550 3510 3382 16325 5620 10348 40263 23323 24983 12394 46043 5969 3103 16803 13416 4059 31350 7165 29732 2281 32232 8767 49038 11934 41629 61917 185719 44201 50278 10847 57401 46433 38967 29318 27464 50890 50733 38102 36873 44126 43923 1-methylhistamine 1317 1103 2846 4819 4892 25253 5664 2543 2348 875 857 8015 5184 15928 692 551 3257 10848 816 25 3949 4143 1510 21801 3069 4292 370 518 1639 33918 5143 276 19881 3028 10667 818 4073 1332 12651 30238 15978 114766 15849 16233 13960 13961 17435 17553 1-methylnicotinamide 18493 33417 57045 83934 13651 17385 12590 21537 13228 7231 27436 13346 18804 76962 25358 10644 19320 14755 15869 2541 35169 33741 10612 18162 11454 13629 6965 6091 15128 98472 37818 10066 92367 45739 43980 57980 12055 6421 180452 146343 10719 125795 36646 36421 34983 35359 41688 42093 2-aminoisobutyric acid 1098236 306037 2158886 10667135 1376190 21105685 143171 571860 1031634 1147818 1642213 7111404 2184317 1156174 2106223 5337199 2515212 5344274 1657567 67443 3192888 1176737 3193500 7718727 1139076 3829409 1146403 1652627 1314596 7255884 3504192 3718008 6901326 1816221 6540061 16727150 1456664 3836502 2994736 2329375 5652276 4325284 5627212 5229728 4303945 4385475 5523808 4916604 2-aminooctanate 89369 114122 119666 187354 150067 196631 204063 310801 101918 184158 80709 229033 93022 178294 281353 190215 83025 297681 79717 144516 104105 131756 223542 481625 140820 93538 168761 107916 268412 96148 145502 85327 317062 262447 249290 207048 155322 195567 191916 2'-deoxyadenosine 12198 329766 112020 169713 41485 67329 69024 11884 220355 59095 78758 388320 40562 146403 71070 28247 13778 80541 63255 15152 167593 135639 88544 56699 80509 52733 2'-deoxycytidine 50648 206576 91142 200855 119709 354958 272981 80907 497211 233288 98711 232531 470004 122342 122379 26799 2728062 2617296 136045 719527 601155 326728 293006 249429 264635 2-methylguanosine 4690 2654 6103 15200 1139 19065 328 25443 872 594 3778 1567 2130 20114 5714 8957 1534 11651 576 76 2389 4598 454 13798 1003 8604 87 9724 1394 19294 1346 11031 22645 48904 14619 13255 1124 16053 6625 7858 12712 7817 34400 32611 12494 11924 13986 14719 3-(N-acetyl-L-cystein-S-yl) acetaminophen 2337 16586 2739 21993 190 58 1346 35 94 1017 6861 221 1723 1684 1296 1555 1048 1205 3-methylhistamine 243889 173001 108610 110474 109834 150276 125142 714601 336122 55200 970632 814489 821771 235285 471627 333654 681137 176574 542622 1531646 169964 943910 241745 185495 53478 103919 211176 2004421 1378046 23511 447658 112009 1197498 103492 2214715 81876 1423146 2783143 1141172 1083192 761638 748989 716735 627156 768355 695517 3-methylhistidine 41066 101187 21517 53981 2753 20669 3407 14077 10948 8007 12193 22371 13917 25699 46868 172608 32709 156471 2694 5805 101473 300675 6619 27950 4325 12603 6483 43017 5915 27981 5587 22414 72196 14983 3413 64500 17661 39249 18245 25575 73250 277288 133113 123465 63597 64427 72117 69297 4-acetamidobutanoate 1875 1516 3184 2858 850 20342 276 677 489 470 1283 2268 710 1339 1853 1119 692 3070 350 420 650 2227 351 1324 422 1235 331 1446 562 2778 600 704 5306 2348 1441 2133 14280 12231 21343 7532 2279 12286 2735 2904 2431 2295 3328 3183 4-guanidinobutanoic acid 3292 897 10043 8338 3490 9956 635 1451 903 995 3397 30277 1556 1292 6153 9490 3452 3108 1173 393 1858 1060 708 731 2007 2461 1465 1046 3665 10079 1273 1118 2481 1637 1556 3305 1574 1921 1377 1243 1240 1759 5552 5825 4240 4199 3642 3599 4-hydroxyhippurate 354 377 2168 1114 28 1834 59 330 13 1265 2001 86 423 1873 933 682 4888 173 306 372 485 139 2863 689 1817 73 872 57 3040 383 939 1192 842 1097 2622 617 1501 1382 987 693 3496 1187 1233 1531 1633 1788 1644 5-acetylamino-6-amino-3-methyluracil 254 2454 12 84 514 722 554 1925 77 421 1141 38 929 81 68 62 87 440 260 261 169 2777 521 433 215 347 360 337 5-hydroxylysine 91510 162553 236505 653939 102697 312731 375125 166238 66960 75858 560463 224230 463059 214933 473334 110092 619649 118738 87101 74105 215477 33838 323623 546421 210006 84325 1160603 160698 534590 994052 956194 995001 596205 341113 597041 485940 565636 1405505 897102 791330 739496 464189 480820 890376 733954 5-hydroxytryptophan 43761 97819 150438 218392 82228 31418 194440 135039 40192 21369 211146 86556 26800 30344 189999 56637 656223 84902 54001 55441 80575 155627 196766 263081 74818 114462 99460 93891 5-hydroxytryptophol 1077043 11495206 6759884 168855 4711553 3220655 3218846 120526 44736 2157139 6932465 1032963 2425017 3379414 1192162 2299558 4907219 3239718 227509 6465554 1486101 4355851 11622598 1751766 6429694 348235 2368511 444437 2797985 918198 1326397 6065825 2042589 909804 13418721 494114 7884573 3440342 1374272 1536665 13222127 4946251 5017721 8163680 8512311 8648308 8844562 "6,8-dihydroxypurine" 27879 6711 43161 76090 12782 45516 6283 47384 5009 13153 26280 12046 27008 70121 54655 110307 18202 112597 6460 118 13809 15769 19585 102120 46579 151256 1350 77446 37332 120334 36615 114032 127835 371905 131631 14570 9146 187206 160938 82672 36718 26375 86811 81652 79640 83770 84413 84902 7-Methylguanine 10286 8593 21694 20418 7729 42787 2442 16388 3108 3643 13129 11558 6174 14041 16579 16119 11129 19816 5217 2948 10991 15157 4739 12029 6742 12082 3338 9205 6672 16921 8875 17717 22105 42295 14966 23006 6943 17517 20339 17837 6007 14033 20876 19488 14119 15180 15308 15415 7-methylxanthine 59 110 367 290 1839 6711 193 179 218 128 1546 2127 88 216 343 268 2079 2530 269 317 808 1598 97 358 87 464 93 209 561 1313 580 618 599 886 42 177 185 884 237 420 162 1637 957 996 896 774 828 751 acetaminophen 23306 278267 19821 23996 2201 36901 3489 6515 1998 2099 5989 13172 3500 8092 6255 13464 53347 144487 6280 6489 12550 5447 7466 53476 4322 41978 218710 724750 3257 15521 5394 8887 40348 17582 9759 120835 99389 264863 7987 7101 122958 21029 84951 85692 70058 71153 80010 79867 acetaminophen glucuronide 56756 44107 1240 85 28767 30211 1475 423 24223 32271 121 193 43835 37314 12302 10587 6058 6499 4979 4970 acetyl-galactosamine 18204 61633 18197 16466 19817 34842 1008 16415 6630 7853 15247 6402 8930 14128 43254 118803 34249 50998 22848 2412 42570 6610 14779 48006 22658 48128 14931 49785 36834 35063 34785 35679 47277 114543 36151 59107 30104 48844 49035 44560 26952 36475 24332 22997 46715 47022 72808 75116 adenosine 49658 118561 133771 746767 63634 763812 21895 261491 19480 38657 31102 306113 27148 366765 25748 490194 37458 209750 32004 12986 36222 91341 43904 424444 36321 773244 21487 578925 18151 249036 17426 1993743 398097 244772 92873 1452835 15226 414525 66285 31095 164084 1013958 279323 279658 401784 405282 145365 146906 ADMA 28626795 31242763 78643771 569757967 18920189 289089554 11694847 166937526 88470946 56763537 36742598 479901856 50894676 220168131 30842791 269299475 30022550 813716200 23843463 8455189 32434379 36017363 27997523 483359185 15634139 525762993 8029631 159392970 18337844 858846906 40778267 535849031 1066378103 508395385 430399586 1430376126 34141922 253349079 176312446 551169740 1268089165 319472412 672589584 661991293 511079784 497414561 608188421 621805305 agmatine 293412 157368 377892 275170 160276 536283 172982 304596 307960 375112 271453 396651 351847 423881 365405 484254 299449 820713 384378 363434 213450 144204 132881 257592 125862 391159 118730 215427 235114 609424 389244 537158 776310 814365 392834 1099893 317749 1027099 950697 759084 693091 621149 537843 491079 470096 494118 542377 484853 ala-ala 185579 831384 436665 9763286 915224 1887923 180595 10965728 506094 2223944 339511 10794005 896054 3545361 581665 4337019 234053 28124883 129532 123109 126389 179064 229484 8811364 210526 4305917 211668 7064614 154280 10013741 167215 3012005 53742040 4755845 2224648 49706442 36222 1895502 113676 1446453 5597750 1983870 3210218 3324099 3285618 3217331 2304731 2493916 alanine 15896 11687 45612 303670 13199 234276 6102 82288 18464 12131 20437 103045 22375 67410 17615 98340 15920 152966 11241 5272 14858 51322 9083 81954 8041 176005 3815 72183 7236 190333 17918 151978 274192 121246 90349 358871 16534 109492 49737 115962 263397 143965 137830 134441 112581 110156 149602 145671 allantoin 3954 1885 5650 553 3431 1196 636 155 306 379 2787 557 879 422 13308 4151 4360 276 3110 1609 5082 947 3653 79 4228 1220 1626 19 2496 656 3250 62 95 1192 52 57 25438 15631 27185 2253 1731 11290 3533 3590 2692 2668 3131 2875 alpha-glycerophosphocholine 465306 4757061 1599878 700560 169494 579407 154111 498923 376156 586944 597310 1766044 246626 242364 673900 2262367 660178 1077840 552662 661812 1441757 1801568 370656 870653 206226 624707 107891 2554810 141870 1623953 350480 1268464 367361 520428 1928894 34008716 204101 11823110 637910 922292 2673443 170374 4713191 4621195 4076779 3981908 4042173 4091889 anserine 131 30 1286 1943 54 802 1161 1101 171 953 686 492 329 2411 976 18258 7840 164 410 8464 362 46 4016 674 4049 292 28219 1233 1 30176 450 1106 940 3252 28666 31395 11247 10756 6987 6832 6893 7653 arginine 1320810 700724 2744635 1705834 1090808 3799546 380711 1800028 1967730 1133425 1823915 1586676 2026939 1005506 1227144 2269549 1355333 5287194 1149825 331341 1361407 206629 786343 1240075 805343 1855388 337398 1110840 567481 2048064 1263404 1619052 5043340 4938662 951324 9817081 2836940 3419996 2809949 3998396 4709201 2793329 2319265 2283103 2338062 2346746 2497954 2494578 argininosuccinate 60026 11658 248200 81505 39205 43957 56375 730307 20980 32854 125666 247050 32561 873972 770899 18586 3722983 117380 471042 864413 1232793 205998 561310 598954 810468 916764 1185823 1170357 asparagine 9852 8002 29996 224859 10633 159955 4274 79593 15399 14101 14613 98026 18596 40225 8859 95125 10350 237282 7574 4456 13237 19676 8440 148271 6754 158766 3819 82947 5365 279830 12886 202746 462449 165524 117658 667153 10451 106235 39838 168625 307547 110810 172161 172447 156534 155847 197909 194108 aspartate 6328503 3226287 30658065 51237225 11784194 50847298 3236941 40669827 10802081 6613003 13884851 38873656 19589779 24499589 9664048 35186845 13347895 57529208 6692341 4726002 13949301 3896633 9495519 33441902 9337173 93696025 4204346 16095129 8939580 100132504 13729937 41671955 198531517 81541003 88492615 229642161 18618303 164807028 77818490 101430213 69300519 119893467 29769423 29987572 31888806 32927187 42837749 39810395 atenolol 293510 94268 368 16 39425 28062 96 733632 441799 655 0 0 23630 23470 20322 20263 18686 18152 beta-alanine 2112552 835241 3120139 21977441 1197323 25276281 1002724 8467960 1026564 1576916 1860010 8010945 1715534 8990783 3208084 7732364 1900760 11317569 1044595 187129 2340336 8123224 1523701 11946290 1032087 8962912 661506 9435766 819072 19070990 1286688 61315667 37795759 5535105 20691627 2328999 10597089 12582477 19242722 30752677 15092210 14705365 11290463 10872160 15989860 13034475 beta-guanidinopropionic acid 1054400 157488 1569346 59336242 1111650 3454751 86130 1242983 618008 831249 2913768 36770551 533825 494606 900895 3396948 5610359 52702008 157641 54489 633306 303863 459245 3269988 635837 5827075 322174 7173625 1428780 21110770 388935 729254 11610087 4863754 2780055 110063637 1223208 9758188 2027852 3441808 3577315 47220054 18765345 21149152 31970215 31309255 31043072 30935567 betaine 718110 575427 1526384 9137088 670568 6704337 425476 2997846 410640 546350 852380 2476968 653570 2022297 770514 2063156 842724 936879 472506 307215 992805 3860259 504231 633747 614711 5027636 499143 4398718 537765 7124258 543956 1189447 5599417 2367485 4378637 21513556 863795 5661028 3122881 4223016 2420358 2614931 5898421 5827924 5466921 5307643 6007313 5906671 bilirubin 2972760 231273 218777 34954 4867053 11500 286923 201376 4 134641 1588697 29 7 128666 164965 328491 120555 196320 174370 102412 97364 3108413 24569 103813 759746 724551 biliverdin 65771 256003 926026 741999 85022 5106647 352260 70115 66648 38524 502196 180 5007932 1959628 25749 3244084 1819310 4926 623971 366918 333396 1904583 611531 287950 10914892 129045 215618 255791 51805 789005 883076 549294 487847 20322 17875 biopterin 110130 71279 131788 423506 100744 23710 182211 43874 10282 235833 47810 1231348 138646 109124 34097 46050 53822 166638 87551 1472884 40789 1029790 205656 246919 320907 286950 286312 500674 526360 543951 572437 butyrobetaine 48863 16028 94495 831323 31841 379619 16426 107189 13603 22933 41344 251079 38337 135823 61305 96051 59833 173427 25248 5114 60326 129809 26866 93572 41137 347157 16399 333698 30736 555225 31066 171454 328593 159094 127569 1359659 37636 130759 281583 392616 236616 267576 281835 279464 255546 244288 270973 271985 cadaverine 39314 45748 152461 19284 23254 35259 55536 69574 56028 69930 31986 64009 22373 34181 374956 101565 103959 151173 47027 12675 19269 47803 95361 85667 68763 24112 36965 182572 125834 160828 11339 21302 16414 18081 caffeine 2959 5032 3644 3267 51689 332950 3288 3207 3499 3482 61642 107150 1904 2457 6232 8447 4821 10839 2431 4539 14408 24484 3927 7468 4540 17739 3042 4222 75200 160978 16824 39769 29596 19652 1770 4652 4837 21691 5605 9523 5795 120658 36460 33361 29682 30535 26437 25712 carnitine 2200617 1376370 3760772 21193523 871792 8155907 384025 6763478 693961 776014 1578463 8567653 934422 6223094 2513797 5061275 1982208 15492722 1374870 329167 2147966 3734123 800859 11622907 1767375 12086122 733610 11806860 1782746 15505902 1559792 8028740 13387183 4979748 6692084 25210667 1109382 4223356 5061396 8062928 9654901 7127688 10235720 9959145 9173887 9097705 9867652 9761474 C2 carnitine 2635857 763936 4732288 6311116 1088361 572111 403760 2438168 729764 1673677 2902889 6788688 2089598 2799516 2782175 2282436 3061684 9964209 1012592 82954 3335336 3381425 2095467 10063419 1768930 3350922 955545 2626578 1531983 7169203 1949378 2708398 2171320 312383 1421879 19633305 1618033 163154 6237400 8372647 3514050 1149743 5908323 5718408 5445391 5344238 5844943 5805576 C3 carnitine 73074 26257 69387 264817 20084 92603 24037 193909 11680 33965 34257 81779 29574 61056 57896 107928 60079 342418 46357 5358 40293 43963 36106 217870 25731 103269 12870 133551 27263 202868 31296 76228 266619 30307 101068 1480439 38992 66200 37829 135307 167220 146040 237448 230511 222535 231962 254996 244151 C3-DC carnitine 130712 195061 5119471 46538 1140182 259998 67039 53142 536915 43244 487989 139210 607931 92171 1965903 137909 239917 639365 1730778 1230825 1005076 46831 381495 942109 361614 1025784 7651776 45949 243231 291433 724960 800759 1020955 1657670 1654557 1532682 1625904 1963268 1899894 C3-DC-CH3 carnitine 6606 381 9052 6125 2464 8283 1830 4493 907 604 3913 2770 2142 1710 4084 1150 3853 32330 2388 4825 3294 2177 6232 2320 3276 851 396 1666 2353 3302 327 2268 388 868 211246 1133 550 2187 1046 1259 7722 21156 20077 14185 12866 12878 14142 C4 carnitine 107564 71054 304266 1278833 37921 63803 8097 102919 37259 64310 401710 142722 75758 428603 164832 132464 144356 1080506 54163 8612 201270 103435 156146 773957 62742 450070 65538 385249 74351 815375 115956 466019 322077 69070 197503 2851810 72535 39673 255242 907261 519637 45175 517053 524384 496670 506206 551981 552095 C4-OH carnitine 73070 43149 271890 1789375 35547 228547 14958 556789 66556 113294 189735 1653007 186192 1380674 96637 384520 135290 398129 47003 2763 146431 232395 230059 1672528 50265 1631770 67676 1760118 42638 1751198 131498 1911608 2885607 512021 656731 1537935 69335 227459 783816 1556462 964879 597356 1065619 1021123 962994 962334 1096213 1064471 C5 carnitine 54187 7112 60119 88974 9300 12891 6400 30654 2987 7136 15161 9764 18041 28728 76039 58738 30830 110532 24302 2742 23128 30464 12117 62805 14290 32733 5783 90679 19637 83774 21934 32250 44492 3382 27938 330078 24798 22852 46155 48737 17488 14131 70577 71501 64696 64689 69919 68680 C5:1 carnitine 2356 1492 2384 16663 722 1959 657 2379 758 987 1267 2661 985 2550 2608 8851 1512 7730 1063 184 1716 1966 952 2054 1149 14004 729 10159 1098 6604 1356 1422 9095 1033 1023 25869 1121 1166 2232 4515 2066 2086 5819 5590 4957 5386 5758 5795 C5-DC carnitine 722 1014 2207 5392 227 1354 406 77 299 383 2223 235 737 509 767 1069 201 488 925 2189 21 907 489 473 140 1954 219 1453 417 964 2398 1338 1773 441 890 364 951 1953 12094 1531 1096 969 794 439 576 796 C6 carnitine 12695 6920 33148 33921 4019 3179 2160 52921 3321 6815 224042 11748 14324 21600 15749 9693 20825 43558 7221 978 24221 8260 137605 45571 8649 10120 8684 20530 13020 28646 36750 25620 19345 1117 5741 16349 12026 783 23097 50229 30492 2662 38947 37787 35707 34047 37244 35558 C7 carnitine 335261 104839 442765 270113 114059 83752 326316 89921 133192 266006 174578 99771 171537 413441 119036 334385 597297 149443 330902 248068 224960 389112 187161 154309 231481 179797 264439 150142 240030 230095 288673 98739 1535614 277507 69883 311335 333603 127996 204719 295949 312173 312458 417843 388295 C8 carnitine 3032 6348 5257 3835 603 341 6097 215 583 99651 242 8505 145 3228 649 7836 752 142 416 2936 3515 99374 528 3703 604 1464 2409 11590 1934 17651 3127 1262 64 367 1643 176 944 55 7491 7139 7903 7982 8101 7800 C9 carnitine 31862 296145 126160 22753 23510 55905 53230 47589 103356 325665 78570 35806 25293 42337 177204 38021 34006 44482 38026 36889 57199 47436 C10 carnitine 4784 40148 8561 6430 1279 325 617 6157 247 655 4359 229 588 539 4708 542 3922 516 313 4241 2263 6944 2494 364 2405 452 1085 1653 1024 1257 1812 1922 1003 222 1050 1142 112 142 39 2547 2374 1854 1895 1242 1266 C12 carnitine 6954 38735 13645 30907 1279 2664 1076 47609 1027 2769 8611 246 2140 3504 5446 2389 9100 14477 1729 7479 8508 14824 4184 3592 3091 6287 1912 8323 1666 8066 3500 11968 9357 42 1938 9643 2832 37 2866 1772 571 591 7685 7616 7827 7801 5957 6345 C12:1 carnitine 2379 21680 5799 17474 338 381 6897 154 1020 1985 287 653 1909 3659 555 527 4093 1834 6512 386 1322 724 595 535 253 2213 938 2166 567 33 1418 733 76 991 1216 1662 1249 809 705 C14 carnitine 19370 51318 54057 311505 5151 29622 3150 106838 7576 11085 13688 6222 12340 28497 14166 18421 33733 162632 9184 13891 44156 42207 13738 39184 8164 80615 9762 35022 8169 159975 10688 82057 83381 3919 31349 34590 20948 5185 31928 21454 21901 12272 55420 57022 50836 52673 49217 46056 C14:1 carnitine 7524 25192 30185 269543 2138 18184 1287 75133 1902 9463 6001 4068 3126 12494 6665 6566 13889 20940 2124 3214 13002 26385 4426 5491 3287 26703 3199 9590 3368 61539 4246 51643 48319 153 17018 20879 5785 1008 6656 4988 11772 2175 21840 22098 22145 22637 18383 17075 C14:2 carnitine 4495 16439 11776 115885 1069 12315 517 32916 648 3198 5188 4636 1136 3588 2858 1826 6899 6097 864 1928 4955 8590 1678 1987 2076 14961 840 2475 1593 28042 2682 29137 36841 3245 16699 2417 673 3206 2553 10515 1187 11241 10563 10814 11169 9173 8395 C16 carnitine 109972 910319 272429 397546 36198 45156 22869 292497 44531 35611 61301 10777 59148 71714 109049 44801 187848 393566 62215 188619 214424 145777 89168 127037 49206 148736 49529 60050 66196 191757 58707 178635 97063 18780 110051 132013 122841 13145 164001 74571 20449 25545 159045 161331 154706 153304 149661 147868 C16-OH carnitine 555382 1686688 2882181 6577516 137253 1021877 28845 4603942 351044 435159 740333 821802 258555 2761693 425426 2380718 1396009 2427434 343287 272696 1207748 3855885 858569 895017 363443 6432475 114967 1864153 297021 17308053 399985 1832568 3955463 465736 1181247 1793186 314577 294996 3043404 2802901 1015872 1415121 3112350 3080416 2322199 2240954 2233673 2184963 C18 carnitine 58187 504505 149405 145492 19523 16927 13059 165675 37955 30645 64864 6197 48367 64681 94635 44536 88650 1728934 42121 130115 177497 93047 74896 620483 42844 73718 24950 45067 40757 120766 46210 86349 39492 30932 45342 149537 87741 12334 140684 113286 26555 13492 248386 232723 201235 202173 197992 193955 C18:1 carnitine 77735 401804 250696 826547 38384 44737 34747 440203 38410 37800 54026 16893 46481 55387 144053 66291 158359 217487 46201 111648 172727 116008 91278 100787 45458 124482 53700 96499 56505 187478 40385 236582 152222 17467 130969 400457 123094 9632 75332 55932 29251 15929 179950 165383 167617 158828 162699 153376 C18:1-OH carnitine 529562 839051 5030701 14643034 155396 924928 18485 5244095 435727 601591 627960 1485190 313059 2844354 639364 3449957 1540391 2496237 263661 130229 1530689 3654589 399338 1651644 303542 8478125 139071 3951565 328682 22076151 365191 3562408 5452474 534634 2017364 6029567 443338 228003 3006121 3469732 1002367 1579601 4203330 4148881 3438142 3242071 3408649 3570929 C18:2 carnitine 32411 175003 64311 767157 14936 57143 11192 282080 6977 13819 22702 10502 12671 29123 33687 33197 53302 36518 11758 43655 45124 41955 31823 22821 15870 129017 13163 112337 16482 175323 15216 152700 206823 3461 46963 305970 34136 7409 25403 25216 18885 7084 112255 102699 114807 108793 98936 97844 C20 carnitine 5673 78362 32646 68136 2641 5646 542 31629 5049 14778 18375 5665 9982 70164 19160 15646 13905 2666377 7117 46110 38941 27191 11595 1943778 9460 28467 3376 16457 7750 34938 10541 21335 16620 10317 8481 101772 15091 5504 54875 67749 13746 1684 354251 353142 283882 270729 253582 259586 C20:4 carnitine 5768 23898 7646 180150 3199 21427 905 81399 2053 3606 4880 11625 1956 17057 8766 17303 7868 41790 1896 667 10826 9214 5531 28383 3781 41911 1369 42068 4288 50582 3681 33273 50750 4772 23636 112568 4612 2584 9423 20138 13957 2078 36287 35527 31801 32398 28818 30098 C26 carnitine 1445 474 2746 2931 475 2145 255 2550 691 576 1036 1043 1671 3849 1740 800 2562 13982 1984 6498 3335 3999 2022 17161 661 2088 168 108 644 4033 1409 790 2394 2013 1527 323 593 680 1409 294 1551 3983 4146 3652 3400 3682 3271 3258 carnosine 249774 840196 1820416 1824379 94196178 633041 190772 655242 204086 893953 517065 378142 1773832 477502 2621672 55791 583054 460029 956640 408315 573615 111758 9944522 161992 1661550 36913 335156 11814037 1078519 56914332 1005081 7035701 2843339 36301592 3671530 19333634 9700354 9850678 7182046 7468487 7387999 7360208 C-glycosyltryptophan 2299 962 4672 5119 1624 2476 718 1346 571 861 1433 1488 987 2833 2255 2155 2069 7180 1626 1968 1215 614 1903 1133 1237 783 1568 1254 2315 1931 897 2804 1555 1853 4373 1078 443 4408 4212 563 2810 3244 3062 2484 2395 2391 2455 choline 2655860 937894 3959317 4621340 729013 5031952 193984 2836383 1271792 969873 2352943 1336020 1354951 2643206 2997767 3803000 2575786 7764323 1826435 414520 2928388 2500892 1489978 4608605 1423680 4151245 695561 4367117 1572683 5135860 2021283 6269579 5031330 6450735 6670375 4729479 2195761 9906602 6873620 3797416 3668382 5193833 4842926 4865697 4562802 4555484 5060169 4995850 citrulline 6667 10893 51470 44631 2030 13985 1214 15108 2077 1151 3562 8313 5375 11344 3707 7740 3366 19559 2023 3001 2473 10387 1361 10097 2841 30742 1045 11168 1986 36083 3472 30229 28488 30013 18549 24609 6505 20803 14377 13508 9848 51817 19262 19522 17117 17553 22905 22947 cortisol 360290 595116 711233 343222 164835 258693 346279 140575 236555 401150 179867 354882 256806 311176 498822 164880 436426 2136497 1042741 134373 1269332 745720 494843 217570 425327 158026 612685 287058 205305 182680 191736 251348 212585 3669622 590396 710997 486775 355357 584917 550549 cortisone 1318 151 359 2587 136 1043 1698 2151 569 844 2232 2173 882 2804 1614 2577 574 1670 927 1719 1390 1052 1022 411 1532 2727 9828 3862 433 554 1396 4487 1483 1961 1191 810 1206 611 creatine 935824 350199 1093298 3466657 516063 4069380 457258 5500164 288631 474702 571946 1730792 444747 2971276 1005990 1135249 723025 4236811 439265 59768 745696 921475 547917 2731438 348910 3005494 268025 3103165 341561 2324706 732271 955879 1101660 1496553 734751 18158815 588860 1372999 1458808 1553946 1067688 3651752 5091686 4845076 4028609 4015467 4183053 4204202 creatinine 554504 485975 1189351 909128 264952 1215252 53528 220218 82824 106600 411797 475802 196173 244901 1019110 1266069 506155 669401 252084 103467 556735 726185 240267 319449 307579 708074 172957 504123 264342 598178 384883 533409 499412 395778 366883 1441418 449323 662167 628375 343067 167078 1006033 737373 713439 579185 555858 602616 612207 cyclohexylamine 4332 4745 3295 2835 3305 2374 3067 2825 2970 4213 3564 3238 3083 2969 2769 2765 3477 3076 3519 3885 3572 3719 3776 3480 3421 3008 4042 3059 3833 3387 4356 3624 3861 4538 4659 4117 4434 3766 3984 4781 4449 4141 3378 3294 3344 3430 4206 4354 cys-gly 27431 1418127 26502622 348126 75290 35725 3160905 7891 28724 5138211 59972 4204182 17721 325993 102302 15731408 11411 143808 589803 127608 11931342 162459 7137792 87665 5036354 17405 6387841 52579 22617906 13633613 12651815 962195 72271 16514 6735477 23113 912665 1722577 2748572 4654972 5177786 6221465 6026032 4060285 3923830 cystine 1704756 6881609 1775990 4931526 2754557 77694335 334681 962832 4169501 660736 5367995 3772670 2715394 852681 1953213 8214342 1950429 8843679 1186004 2174082 2007662 921723 955787 3821619 1480627 2355234 258927 764415 1914838 8157032 1626751 3641328 13469315 4320846 1207374 58043148 10655767 11560582 18860322 4389927 8199519 106538352 6129261 6134499 9740853 10008174 28198809 26613313 cytidine 639773 3991285 8697177 2011201 11298134 1071136 838502 470078 239559 797235 5260122 538330 2212381 1091116 6710737 478416 2975535 298018 3139629 2345048 1721602 2009691 4358344 122760713 666206 2952698 331536 941944 386120 5927185 22491314 75056572 637278 128603306 256432 1416234 2124342 3159913 2488025 1914586 19676372 17153450 6943537 6701302 5846205 6072708 cytosine 1133149 6566225 14575875 3677786 19157959 2026278 1586399 978180 754304 1588178 9953595 1110103 4408729 2198905 12518054 1172011 5944082 784004 6183564 4936367 3543206 4127925 7915206 241855236 1332145 5388155 665198 1955956 846445 10439236 37792936 128936585 1299484 202797544 577898 2521547 3723537 5533250 4183796 3217148 31224987 26681991 12652369 12140661 9477291 9003980 deoxyguanosine 298856 662958 631879 2347036 255029 72171 2027724 397099 224836 154494 728028 127680 895749 1088379 113921 770795 70823 171574 108488 94415 1122967 108072 1314940 20768 1086678 54746 2282802 329035 858375 2683056 1129377 3490412 55055 397907 1992328 1323145 1146737 1166376 4290103 4072463 1657187 1625929 1647973 1677375 diacetylspermine 732 51510 2632 581 367 12525 2226 103179 31 366 129 43 358 1256 6498 2731 289 159 2372 51350 3254 5991 685 1953 858 2102 284 3642 62 1423 2434 1121 28802 9055 1342 98923 388 4894 1904 2459 1196 28647 17898 17176 16729 16684 17638 18405 dimethylglycine 1362 1757 4921 4163 604 2864 333 659 367 401 674 1283 653 1418 1589 853 1380 4314 410 463 1754 4507 521 1652 756 2610 982 3130 736 2807 1020 1244 1646 3354 1222 3658 2248 4549 2794 1586 498 2828 2456 2364 2123 2163 2424 2261 DMGV 790658 1165800 415799 82950 93912 897436 236835 73065 141752 617567 41705 166161 506429 218847 247397 524629 19011 70972 246797 408246 11639 322155 55988 42578 21304 40522 63683 468209 24117 208520 789564 313778 300664 307077 530268 168450 213557 378081 342969 379366 300095 386805 351498 360329 ectoine 845573 1002837 398744 143921 118758 216662 46514 364413 155867 77318 219392 343742 191964 303033 556731 387047 749401 1495593 220873 139087 361980 514249 263912 356476 266906 135086 147213 419192 127040 519620 86131 52608 785142 723501 49975 122819 188168 568956 502077 584468 3590267 458188 430126 425519 343038 377481 362056 GABA 1798 607 2006 130207 793 12748 420 2646 1194 1539 1601 5221 2055 9324 1945 44586 1236 2513 960 305 1141 5564 930 1823 737 56561 413 21743 1256 67460 1722 110354 44441 3569 76759 2963 1269 43576 10548 28500 44455 2675 22948 22408 19872 19310 26899 25868 gamma-glu-cys 545829 3270720 135244 1524521 516111 472961 226775 383064 3175377 1768486 65103 296578 271791 307664 2510891 2256011 1849797 131175 1626926 1217520 112957 231701 3865061 1606547 1645555 1616690 1646630 1306401 1418863 glutamate 127706 90837 193562 1426927 94547 1124610 36610 220842 72415 69219 152563 182058 114716 438458 129000 688485 146504 382473 75850 34055 130179 225541 68045 330105 90890 657239 34482 448643 85866 622174 153827 2606521 661538 1154196 506171 1284856 132259 274743 657928 827150 540532 550914 781586 764759 688337 690669 878438 890809 glutamine 121188 111651 537128 1895838 152585 2187529 54373 795237 115283 129984 169615 682141 161817 448085 162712 842411 170139 1530299 104091 39081 184498 476178 67469 846872 67522 1393508 70883 588184 84568 1607230 155668 2117665 2984638 1394537 971090 3363851 1716337 2099311 2145179 1888117 1864517 2320110 1239716 1237911 1128516 1135197 1461973 1451730 glycine 2216 1856 7114 30425 1924 60605 1057 9290 3356 1378 4602 9395 3138 9554 3114 15476 3410 29679 1571 743 3034 6877 1990 30010 1484 13441 1002 10351 2201 23130 3858 15932 62604 20777 14546 42075 6153 29642 17252 16819 27952 51995 26912 21690 21641 21617 27636 27213 glycodeoxycholate/glycochenodeoxycholate 7392 8323 39 243 14840 6718 89 81 409 2252 1243 301 1301 21848 3543 257 23 5846 1595 741 1760 1140 804 978 65 662 1819 1503 1305 1494 1996 1476 gly-gly 911514 370856 1377341 4401012 628381 3409896 271120 2245670 904584 799243 951677 3211377 943230 1586465 525629 2498916 787858 6325085 559107 77111 644232 545442 612258 3062425 646820 3892052 259446 2624289 490209 7691453 801390 4660927 9446773 4197549 3019028 13721925 584116 3764428 2243923 3969021 13920058 2260439 2565883 2512040 2641870 2804275 3252502 3275778 guanidinoacetic acid 1669 783 5817 129747 2041 129491 995 43539 1092 3076 1750 8662 2227 25713 2023 35665 1697 42911 1129 209 1618 20162 757 27488 652 14580 597 6202 861 38971 2204 55211 24792 9500 17212 3430 2274 143106 16194 35401 49899 14471 40778 38936 25484 24647 22193 21987 guanine 944809 164294 2171026 3057376 569144 3120301 252766 1635029 145524 607956 1413013 1099487 979988 1734794 1242043 1534495 1002329 2850298 824813 26602 1057243 677093 727179 2138587 745664 2241558 381339 1520360 571342 2139723 1082781 2364184 2532655 2799669 1991646 664402 623245 2136388 2639281 2466885 1726436 1709170 865474 812353 572742 570965 384210 387332 guanosine 500504 114455 1125569 3181916 574640 2838612 124054 891473 125970 349753 661400 826402 355495 941261 479874 1510963 607065 1678912 402169 6192 608916 288643 310170 1336208 379377 2160422 237701 1374886 360572 1452148 580681 2242127 2002261 2243028 1262491 1666799 475455 1280885 1178274 1224561 1126738 799884 1828980 1689372 1137076 1133037 893040 914899 hippurate 2888 5532 17138 10905 236 5943 464 1155 139 544 2264 5352 1303 2531 2435 4193 296 34225 106 590 659 1584 62 17841 2342 16423 22 2986 561 13897 634 2209 9638 4331 1833 36324 6396 5067 7871 1987 2619 15037 6528 6615 4027 3932 5349 4792 histamine 5813 1825 4117 3647 94202 29991 84717 2619 1943 1313 1669 47360 34036 97724 1950 6551 9306 23583 1965 856 2447 12691 3699 50290 5653 10651 884 1092 2956 201805 10081 1176 15854 3582 12959 3271 28348 4046 3063 4219 28120 81157 20380 21533 21182 20777 22927 22072 histidine 28895 65810 168291 414121 39886 569202 31671 100743 35934 26048 27529 168197 54433 48651 31879 194834 26173 467740 21520 60495 27999 43010 20068 180891 15821 388057 9028 93140 13968 323830 30775 285002 647394 189674 146658 1647506 77333 241773 96600 193333 531445 1061902 248573 242397 216580 228694 474285 481785 homoarginine 915698 1228163 5624278 40481177 573811 8571509 886068 4861647 393455 376524 1129009 4225466 456982 988336 1394583 2006273 1302183 7183762 1167766 1145915 1477517 4627171 930098 21140831 2660159 26661005 845696 16024927 1099530 12325304 2026191 18217444 5748851 1090669 5701427 3111931 4262959 12086750 5335882 3447754 4878663 24646174 10624739 11078412 7969530 8044666 9122914 8744742 homocysteine 45163 23328 11608 63909 62116 91296 101948 68745 61731 43452 60480 44314 170060 126852 48766 24559 147617 96136 hydroxyproline 2021 2643 8610 89185 1575 64227 1089 16223 511 618 1629 8360 1440 15334 4235 11069 2306 33957 751 499 2692 9495 646 19060 948 12235 870 10901 1320 24894 1187 24826 74216 42727 8360 19187 7752 61030 20945 28116 8843 53550 23818 24407 22399 21464 21679 21894 hypotaurine 1751 230 3744 34305 2123 52038 4 2990 896 753 3476 17320 977 5121 607 4537 2269 12750 132 3804 1471 707 16977 1116 17953 756 12510 1111 20385 2013 6396 27701 16611 8550 25267 922 5060 8624 9907 5678 9862 10928 11794 8507 8324 7721 7924 hypoxanthine 7852086 4439239 10349755 19072086 4259068 17875761 2362340 7909624 4024526 5223600 8398871 9654999 6625938 9364335 7162772 12309964 8721266 17941264 7553061 879962 8123550 4921712 6308598 16026232 6326839 17036565 2974795 13449263 4629716 17261248 7313569 19009950 16660645 15933116 14366789 24891779 12334296 18022543 21932243 15156751 15933205 15147136 16137846 15642724 14390029 14340514 15729809 15993893 imidazole propionate 507 430 1067 212 227 1167 106 21 99 129 1322 4583 407 1990 177 479 168 1063 78 154 158 634 73 223 118 113 89 212 1831 149 156 10 137 377 1633 329 284 452 282 389 832 1072 1046 700 645 641 708 imidazoleacetic acid 215635 128025 5973760 1823546 389180 8315920 270978 610951 388998 206081 154977 1372709 519079 1499246 178515 2330203 235884 3766733 79889 104660 164162 531182 72827 1380140 164205 3635907 208631 628427 183852 8001767 200598 1081284 4302946 1624724 963637 8714314 1319106 3288837 1038671 256800 3095137 6490522 3646107 3720454 2486081 2355383 2707169 3004245 inosine 1515494 748526 2337681 5662926 1568007 5049235 462632 1590345 461559 1504670 1874061 2650300 1193915 1806893 1261790 3971226 1888293 3565087 1696858 80785 1766087 893074 1162529 3781134 1575761 5128259 890774 4487083 1227414 4547913 1880140 5267240 4225789 3926453 3447930 7064708 3855641 3390491 3599600 2838792 4170443 2331957 3539629 3511543 3226354 3213712 3430034 3550154 isoleucine 34577427 31827364 90325460 224915373 20486120 153796051 9009499 133754147 33765644 22082945 42201653 130965077 44314284 68458684 43835507 257917948 31545537 373248885 24376619 13883873 36716137 43308663 20903107 165680255 21181762 286570823 10181647 108594604 16836386 408716496 34621455 181515523 459018880 203999307 166242694 1376848406 258986712 321560140 440727645 245570426 634857040 330489160 286927296 275995851 226584846 220071690 313522116 321277458 kynurenic acid 1077 1642 2964 2561 1125 894 1480 1656 910 970 808 1681 853 2781 1369 2373 1572 934 558 688 651 1487 508 607 960 674 715 1344 612 1016 803 303 419 1035 805 976 2842 1648 3964 2248 1150 3450 3665 3537 1511 1460 1276 1235 L-alpha-glutamyl-L-lysine 2610 563 7872 4857 1912 7152 919 4435 2036 1781 1889 4431 5063 4882 2019 4659 2353 6654 5229 986 5372 4109 742 2688 2066 2909 965 5133 1781 6248 2071 1419 8852 1879 3387 13994 5286 6444 12020 4463 14569 13525 4780 4922 4515 4332 5375 5517 leucine 96480982 67271937 225777861 628519518 89633274 597840887 29584076 371085502 103986213 75112165 139589448 452180218 156920447 187945949 106967543 790735403 90368654 1090037643 70357490 45510719 97688517 93036925 68611033 483973046 65053982 831093664 27471991 271521319 48319854 1189157704 107637785 560170921 1305767307 533083707 428717668 3907374818 297467061 640940029 583583288 684430476 1649740351 668500488 812790487 785421741 632224460 635224349 863502859 872331397 leu-gly 276373 4154817 564030 1714809 2665119 1868547 201001 3665430 595150 2578144 351042 2638447 569587 805796 287826 2987802 290762 6837283 177700 447848 203289 78478 183130 1112342 448881 1678438 356482 7579757 331573 2087627 116953 440640 13312224 1114639 1946235 48628621 40589 317942 186497 1218002 4458461 784971 1226966 871298 845392 748800 899343 695470 linoleoyl ethanolamide 3843 71389 1425 11899 9166 11833 8247 184316 13548 8823 2971 7015 7111 6000 4407 9416 2247 3577 2165 6065 1718 1420 888 3948 2468 13014 4555 9016 4620 16378 3372 13002 9369 12874 6816 13242 2467 31624 11763 8661 9783 9829 17250 16826 14719 13720 15512 15184 lysine 359002 243778 590371 2194778 183748 947036 128790 876929 541563 192009 292011 1982287 670752 645736 276782 1353535 258689 3090876 211464 163446 261525 365558 171088 1971802 133929 2110867 44120 755598 105932 3444369 470800 1860790 2964390 1728689 1848938 4846068 1299306 1608187 1632374 2048052 5004076 2019075 2489929 2482001 2087453 2092904 2697704 2729852 metformin 2106 2090 2207 1700 2309 1342 2480 1687 2344 2688 1629 1842 2332 2083 691124 667783 2539 1729 1754 1126 1423 1720 1336 1254 1752 1393 2085 1662 1778 1145 1558 1514 1067 1293 1263 854 1344 1209 1157 1191 1073 987 29290 29428 25117 24941 26908 27382 methionine 15866036 5433044 41280068 216711535 12257068 103158283 5240609 74800954 20913498 13354214 21575160 107482641 25265153 39475036 12270572 133946878 14567275 344942804 11249250 3555428 17615029 11802160 10590135 138270671 8272660 196531812 2901795 66038544 6750200 326587455 17630394 148102563 376781304 150271087 108718012 1107784052 55145050 130100859 122292375 190370659 445995980 146114011 218258516 206416254 157339097 153534502 201908757 207530681 methionine sulfoxide 2324 9775 8193 5041 2479 5917 553 5335 5520 3429 2321 6773 3799 4322 12267 92600 3433 12931 3503 2600 3347 2150 1526 9429 2688 29636 778 2621 2104 11115 2212 2633 8250 16992 7680 10779 3664 5031 7472 8543 8353 6497 9154 9610 8576 8241 13731 14004 myristoleate 11966 7931 5571 15847 33827 4077 6702 5991 4818 23754 21627 18035 15337 10359 17357 18986 32874 17013 22085 6292 18366 32679 37683 17629 20119 13406 17402 16308 12771 14690 20611 10185 19804 15374 21303 6656 22064 10174 12327 22382 19386 14778 10213 10367 16356 17148 16361 15936 N1-acetylspermidine 137130 114841 322364 149259 70260 1497333 64881 2363137 21552 105225 82057 35698 106042 115629 263619 57795 104600 176259 252549 31325 364825 415625 222587 322947 222418 137863 82810 356744 60056 198367 109091 158264 1535330 445803 150696 646610 104912 669811 436392 704518 163193 4575989 750753 739113 666138 671158 736876 731204 N1-acetylspermine 2017344 2998367 5547262 3337098 1775495 11899529 123557 13321032 566921 2294520 1385092 904407 3722592 2456099 6585654 3326514 3474210 5543934 2888820 4187176 5207186 1635250 3373898 10366386 3879695 2301102 1490603 11344188 1231849 4707795 2340616 3625329 33597976 17036100 7599513 14267557 1187917 14091228 946183 8215856 9060217 39588264 6273055 6896418 9300707 10083738 10650561 10615549 N1-Methyl-2-pyridone-5-carboxamide 93616 90931 204305 205913 7913 23088 4211 11508 11615 10280 23801 25669 17143 26709 107652 101003 41472 62478 34244 17037 39482 42769 17669 31816 25639 67552 10793 22713 18787 35767 31299 40501 47818 54316 67977 75733 21565 45368 27404 36575 20123 730114 126303 120563 92977 93643 92419 92568 "N2,N2-dimethylguanosine" 4365 4753 8147 17855 1850 27341 352 20635 546 475 4055 3014 1320 11784 7675 11087 3264 14790 667 747 3600 4589 731 7133 1305 8737 192 10260 1830 17459 1957 14136 29765 63977 12605 25370 2571 20459 7973 6415 4883 11978 22124 21977 12425 12552 13744 14533 N4-acetylcytidine 3917 4746 7597 9463 1238 9122 3160 34 95 1620 1133 527 1879 4225 4573 3039 8813 911 577 2901 4554 382 2093 965 4107 50 2321 561 3616 1772 3757 7943 14737 4300 8332 2798 7001 5102 3558 1176 5427 6063 5229 3750 3598 4302 4698 "N6,N6-dimethyllysine" 16969 16250 26949 225224 9488 71732 8939 91400 77231 25367 24729 290209 45849 66791 21475 184055 18275 450416 10928 4271 13040 12603 17063 310124 6734 215435 3681 48117 8933 333205 21925 158640 377262 164218 144819 296156 29924 64466 63672 301285 544270 141152 339097 324119 217399 217811 250357 255173 "N6,N6,N6-trimethyllysine" 27591 20099 36270 100727 13028 115518 12325 40536 35642 8121 17673 140749 25392 43140 37543 138334 23837 329879 16239 11206 24053 36101 23092 292949 14667 171763 5111 23412 10247 321193 20371 65328 240999 110359 118353 320571 50800 120527 72263 118106 509286 168483 169318 162169 140608 142121 189847 191022 N6-acetyllysine 3094 1414 8068 28352 2263 4798 396 11849 7212 9995 5409 38981 5581 4194 2777 18042 3250 44700 2286 317 2708 1479 3162 27452 1723 22349 932 26449 1332 48061 3159 19241 43400 17365 16479 52283 1740 5045 7264 44894 100717 9361 23550 23762 21045 21239 28327 28636 N-acetylalanine 913 503 1447 4086 260 2339 253 2062 769 627 912 3636 1591 1809 723 1692 726 4695 742 207 834 1084 420 3509 458 2421 146 1814 301 11912 696 2619 6819 2934 5666 12625 765 2725 2373 4133 16768 3072 4015 4358 3538 3312 6469 6420 N-acetylaspartic acid 5701 6998 16785 11852 15117 37095 762 675 2423 5007 2585 69865 4470 628 4745 54369 21099 28316 6196 232 21130 1736 6439 3169 2906 37469 3341 10607 17792 136381 25106 23944 73286 863 100046 39339 22152 78370 26780 22679 28262 579 22421 22986 21383 21019 25394 24473 N-acetylmethionine 9421 823 13231 7423 4232 42759 3119 13730 8525 9074 9209 3142 13511 11804 6545 21594 8718 10956 7510 514 10114 3189 6066 4907 4448 13690 2591 54037 4794 22556 8270 10434 37266 7502 36120 220411 5430 8788 6796 9338 10596 42848 22140 21793 18100 18542 20413 20443 N-acetylornithine 269 343 494 875 1795 58 1472 152 375 1075 319 1129 1397 2647 236 1121 58 442 927 198 1623 670 4053 899 189 1047 212 1193 590 632 507 2778 1363 2252 1742 801 864 2239 1137 1239 1172 1165 1404 1279 N-acetylphenylalanine 281046 2300846 3708513 579950 9250866 187947 418459 512892 948207 353172 329890 2878275 481920 1397067 518505 3558391 616734 319731 1253858 615903 917770 3301392 218864 5577262 499516 2330387 1246609 2402704 1218539 6205658 5135699 5204808 3759334 12646214 245045 12284292 5227041 2089947 6278601 7969629 1187171 1516955 2423958 2448070 10766890 10488095 N-acetylputrescine 686 686 2340 1453 562 702 231 2086 139 484 1432 1830 671 379 1079 244 676 454 388 191 851 1446 482 812 637 314 287 420 586 1977 879 152 2650 1223 531 2029 267 158 3685 7484 10 783 1192 1134 1133 1144 1216 1262 N-alpha-acetylarginine 1135 905 3906 5058 1550 2247 218 1854 397 2018 913 9306 579 1028 1660 15771 1281 6524 668 130 1316 1771 548 4957 707 5707 1350 2912 1241 7199 1337 1322 12314 1374 2928 91367 1682 163 3129 11560 13957 2556 8302 8347 8691 9120 10289 10386 N-carbamoyl-beta-alanine 772 1055 1025 768 499 960 860 574 746 524 618 753 555 499 816 612 592 718 429 542 558 967 370 537 529 708 507 622 506 710 608 461 686 1064 741 1888 2174 1759 5351 727 934 1155 963 1111 710 788 913 975 neopterin 45842 33275 108872 134107 25322 31434 63354 17705 23755 24331 18350 78738 25635 10152 50748 187614 10829 1079398 1905834 245490 133785 96226 94798 118149 80180 83701 niacinamide 260453 56471 525893 776363 109119 952501 52945 511426 117364 190537 343560 215262 128507 468896 263889 806791 342396 1169408 216253 7292 334957 126361 202103 1112979 138342 772466 28684 630112 29138 259221 18757 174010 84499 69555 76177 182747 28863 102944 93178 88977 57012 117293 1187206 1328119 1084065 1147812 158647 185011 N-lauroylglycine 2078 1998 2566 1278 1600 1842 2374 966 2327 1494 1242 1963 1793 1427 1743 1521 1173 1466 1554 1428 1696 2511 1322 1634 1139 1674 2223 864 1758 1847 3524 1205 1018 1833 2412 2890 2693 2506 1873 2998 1649 3436 1370 1827 1282 1133 1928 1798 N-methylproline 5466 4409 13422 12074 15951 69492 1229 2438 3568 3549 1478 1416 4337 7391 2250 1430 13102 14929 1102 1122 12976 26205 3763 2164 3493 4182 1381 2192 2244 4470 2317 1178 18497 1903 375 59145 3950 3413 28585 30223 675 8610 9507 9991 9301 9354 10504 10546 NMMA 28020 16222 96934 485534 12883 262959 10193 204922 67757 32161 42043 269578 45434 196213 24448 241061 34776 698484 31846 8259 35811 40588 31015 565283 21085 621024 9469 185909 18291 868128 45721 534471 997292 430099 301183 1005069 47607 474848 188868 515525 857507 515056 491869 491872 438757 437713 576375 586537 oleoyl glycine 79558 2327067 118134 93514 325024 270542 91435 143701 155806 205154 114589 252638 181750 113828 234005 76058 96373 116863 103681 119479 72149 111326 196478 59659 204046 151191 95188 76009 305649 94663 99477 144683 195572 275567 184433 86285 127705 87114 59932 ornithine 47502 37832 101758 685876 17392 241620 38576 266574 37511 15677 23829 529725 41523 231565 34222 376843 24804 703756 16016 34875 24349 61718 23295 806947 16418 698763 10336 266499 18433 1117534 50093 736977 565032 148439 669383 47904 41381 484912 319264 410520 1130078 493726 819353 812505 590769 597013 859793 868522 pantothenate 117179 57264 426641 2666619 53420 765009 12061 320853 82930 71236 115487 163847 99268 515327 340125 957819 119036 1713332 82641 11077 100311 53352 74110 2303976 44533 1319267 10367 664759 59572 1566088 112633 1594138 1801857 1629665 2116229 1449433 1586607 2191779 2350518 1093722 1085982 1323240 1047981 1044164 966268 996028 1209118 1178713 pantothenol 8085 8341 250980 4524 6002 4603 7764 7027 7182 6871 5800 5687 5091 5471 4920 4574 5072 6410 12228 8108 10621 10342 7512 7156 9039 6669 6312 3930 5078 4418 6155 6796 4205 6661 4414 3672 5532 5454 4005 8223 3611 4773 6704 6083 4839 5629 3354 3138 phenylacetylglutamine 33799 192701 18075 9091 18786 71592 172 2309 3954 11329 39819 50440 15345 15020 94723 118430 25773 71127 7000 25433 10985 42447 611 2466 31504 56963 8781 28148 18777 61425 29982 18816 18749 34477 1174 56289 45474 26193 16580 26961 8034 17135 17412 17743 23942 23293 28239 29002 phenylacetylglycine 9410796 5858108 81156005 3178006 885022 8991486 784847 947172 1107094 971394 1364087 1194973 phenylalanine 88419456 72231273 171971071 195763703 93750386 258516374 31386742 208886168 85172898 64776879 109957392 258799206 151052429 138390942 89522491 429302020 86792566 362182192 67431534 44845898 77680602 77050187 54932276 239323927 61222337 294643692 21205011 134312202 41735644 444865079 105047886 231739202 396619650 242786731 226965798 899911670 280494571 275244904 322004677 371754080 482304858 271210593 344507032 330379195 307483352 308213495 411727295 399878664 phosphocholine 1224581643 72228638 3475664159 4108456449 424092532 2174905483 44610102 611450032 438997389 542432707 1421987751 883880536 752639872 943202306 1224468177 1795882753 1664188073 6442842400 929242721 34405523 1772333205 192965967 1110321750 3467582298 704438453 4192564636 381636819 972265136 743911893 4016142792 1104415539 455745241 792214189 2071360617 3759142870 7153709527 635414295 3095771566 1124129362 1549573231 1745301518 1665861129 2512770559 2534285885 2216300728 2235200927 2385661795 2423224997 pipecolic acid 1440 1520 4632 30337 872 2963 710 1847 960 1212 1130 2367 892 1867 3001 3809 1100 4004 1217 1204 1324 2715 1097 3613 1846 9839 1117 4369 888 3651 1918 15118 15113 9320 3274 11994 1135 8550 2095 2960 2331 11089 5274 5515 5360 5581 5357 5313 piperine 9811 48756 169641 237377 21389 80708 8753 34104 7465 8481 26341 63636 6133 8851 46487 83745 14954 37133 9889 28601 30127 48938 11068 27067 24508 127611 13242 98858 8095 28335 19488 73642 131074 40961 3984 306869 26070 186255 49084 45419 159396 265703 88298 89178 79252 79263 90951 88079 pro-gly 349810 235570 1401540 12824192 142034 742972 54047 951323 458176 302097 344325 6272581 373148 1246183 233189 6585868 207348 5515945 202041 114055 223272 170770 242606 3077866 94095 9394353 31994 3113438 63976 24273973 152404 6788159 21283201 4623833 6491752 83385886 204328 5962178 996423 3513234 35807196 6443877 10901636 9952311 6408139 6566091 6282348 6584730 proline 290101 223803 672936 1425855 220309 3467708 96166 892096 353829 170799 321412 900318 404124 1063339 440700 1528734 300651 2113585 246049 118287 309089 770254 119614 1301488 149834 1411545 78066 654853 162772 1970171 344758 1026916 2605778 2062352 712637 3745964 263141 1431261 1123276 1842405 2011676 1788420 1687574 1652444 1427146 1438130 1744336 1733387 proline betaine 512863 373580 392194 712836 428025 1824672 45778 76738 48195 55820 74402 101017 212658 466976 94517 75786 783354 765935 26793 13906 253806 381696 179670 144509 149303 345070 14609 26731 35869 98107 66618 39713 758966 23588 1315 1434930 11071 15026 828070 984765 15346 252120 341734 342025 323459 317329 363791 351699 pseudouridine 76350 41779 37392 25019 5238 24276 2266 36303 2098 4236 39596 35354 32857 45541 55440 20637 35923 47158 20015 14211 23424 60445 8509 30441 23689 18086 3214 14132 6161 73135 25695 23558 30275 41340 58861 22615 45627 51866 48857 26455 44753 43402 28493 24883 26198 31972 50376 50484 pterin 476586 1124163 101054 750355 237157 82464 164010 416900 836343 189892 803294 611315 2030343 232748 752350 267285 389970 383569 255000 517589 444498 213633 35733 86127 444281 116280 2274537 492837 232350 404775 212863 1030759 1063229 1076970 472788 7772940 5040885 4096021 246837 254384 265536 598229 536165 983638 896775 putrescine 5446 2464 12898 13486 5712 66872 1997 9248 1147 4793 7248 6400 4000 8733 5097 3201 4451 5494 6219 389 4769 8242 5326 6851 5279 5539 2065 11909 3465 9677 4457 2647 23520 14857 3167 5537 2732 23564 23831 33524 3128 35115 13071 13180 9532 9119 10516 10577 pyridoxamine 9341172 8069723 16033602 15507315 4729243 16316495 3747234 16742570 14667040 5164828 9459223 32206379 19808354 16146666 8900749 23525859 8596779 39601862 7039286 5760783 8537476 12227268 5798321 35504419 4491600 26032339 1069855 12029071 3163681 46355912 14410804 14165283 21991217 16789649 29738297 30605806 31526631 24567130 35633777 32872197 51691738 20500404 34156193 33834055 28514855 29020590 29842041 30160419 pyridoxine 5204819 204724 726562 102494 436820581 250544438 472053666 7379216 13733627 214718779 28650045 28146187 25379559 24666172 27172755 28118781 pyroglutamic acid 464 199 3294 484 85 8226 126 140 161 16 191 23 543 713 1157 119 422 18 67 356 1049 75 283 157 969 26 125 195 240 319 938 2446 1065 289 1643 13879 5852 12268 966 555 8994 1603 1545 1748 876 1696 1613 quinine 654069 222089 538 62 123 39 53 180 57 87 1910 15 27 178 1619 22 48 46 47 185 35 18 177 50 69 592 60 5548 332 457 1749 13111 14083 13943 13815 12770 12150 SDMA 9782528 8261358 18643792 74212292 5047162 129670445 1697395 16919159 10197981 3526646 8827599 37159811 8669306 26533000 10734699 30750463 8220267 83653470 7444350 2366537 8874781 12801006 4787996 59320692 4506530 75799714 2067726 25977715 2983700 82025981 8797636 73622425 102119362 35514801 67095737 87626141 9247462 46873351 29012327 56005665 131238826 79305171 70556752 72155541 45801844 62857887 82957257 78140359 serine 9846 2978 28740 39208 8098 55213 2747 28370 13866 9389 16798 32698 12633 21166 8140 51355 11170 78141 8488 2626 10937 7868 9763 57113 8646 77117 5847 33980 8615 140364 19125 85306 140473 85607 62272 208372 28892 103382 61427 102172 183000 89097 52671 52540 49559 46968 105971 106371 S-methyl-L-cysteine-S-oxide 27786 27278 48348 98244 20009 61571 6500 37253 12586 16692 33365 56452 22681 47290 43565 65852 32127 68957 26754 8468 35829 35168 23620 64482 24030 70467 13609 69098 23563 61752 32167 77779 60967 64790 53859 44305 34063 66747 66446 57162 52753 85642 65400 64708 63800 65325 60832 63112 solanidine 123171 1022547 144033 212937 181814 3006149 40989 368228 613995 77736 34761 147418 419343 309060 969929 474070 124980 28344 362879 1444219 113911 44323 838440 2382011 86476 4042966 16569 639929 481674 235420 388666 595283 591331 617643 565483 625307 647447 spermidine 1056982 342025 2352680 2690907 824788 4558330 206118 1340185 542881 719977 1315470 1351255 1081358 1415061 1100609 770579 1423644 2515598 1179410 137956 1606164 882888 1224881 2703032 1051385 2284333 648613 2362229 881328 2422342 1534507 1982337 2729653 2843157 1066326 1334762 833945 1690702 3646021 3808888 1747377 4895764 3131959 3164325 2492072 2544485 2659321 2583061 taurine 561123648 295751288 900499241 4074543754 324097426 2505251921 85492750 746223205 370681080 421880986 718661175 1484867557 335461511 1684467888 717882911 1228763179 1043912880 1165229169 464599912 23813152 870864813 595258156 406543748 1902310822 407261656 3510126975 339706390 2988690373 378598352 2196322231 708922279 2003563946 2926421992 3831043756 2756773253 5088398781 444856391 4051280179 2570115465 2408351259 1735716408 3082830944 2115031328 2091449148 1989000050 1992661423 2252419563 2241098458 thiamine 3415 2376 25285 898011 1389 46756 123 13779 2657 4566 603 15567 1798 3347 5419 146906 2174 194063 1619 383 986 59 952 209815 634 82003 17 11946 1452 412448 2412 97019 91039 4426 95985 347080 753193 564794 982308 135782 74745 467097 139660 139990 128398 129396 159967 158869 threonine 14579 12427 41157 77290 15497 78846 8339 57684 21733 14859 23070 67628 28637 36175 14959 96648 17079 134482 13811 8962 18067 27461 12948 83729 14097 112559 7681 52509 11324 173379 21517 89389 167287 93304 73437 234176 79735 132299 110898 120522 246494 119576 87913 85845 88965 88670 130315 131834 thyroxine 22389 323 10354 22826 906 14074 447 16414 11456 20600 16824 10712 3435 16268 8233 11012 26202 7071 16381 9493 6304 5330 2230 2528 2848 2387 trigonelline 13982 14055 5999 6790 5455 37567 1990 4664 2702 3409 29025 52046 1846 2964 24975 22971 3379 1718 7923 3259 17276 12034 5868 3204 35109 163423 4414 3724 49524 243486 12462 5804 21417 19589 17 7492 9749 21380 30055 35480 9218 65888 25900 26386 23581 22399 24287 24688 triiodothyronine 345103 97025 1372310 389576 452278 146595 387786 340407 154314 127037 591262 130867 271378 296022 240382 43907 193169 182246 43354 46616 180277 159207 trimethylamine-N-oxide 24778 19792 33999 34523 17105 19523 20564 47206 16867 18250 20835 22120 19065 21808 31762 37084 22045 26761 20884 15039 51675 87037 17513 18572 19490 25064 19027 22500 13982 16149 20153 37892 12483 10818 7120 8637 9801 9023 13062 12035 10949 16468 31819 31810 29018 28456 20639 20871 trimethylbenzene 10734 6558 9476 11749 11780 8156 10193 9855 8071 9270 9502 11694 9899 10270 12020 9954 12561 11951 10707 10413 11950 9832 9616 12821 10345 13395 12523 11943 9950 12273 10202 13550 13924 15677 12795 13709 11235 15837 10868 14514 14356 18159 12985 13078 11964 12218 13244 13483 tryptophan 42044 53231 101359 166754 25033 282480 12235 121136 20346 18066 45738 124273 51577 49325 57892 342610 31096 252574 25833 33624 31412 66331 17245 113252 22031 249492 7771 106940 11464 280230 47715 119596 245340 119213 106890 829619 97999 141755 140456 158885 327430 96820 265828 233197 177342 169048 214038 212174 tyrosine 65600 39672 182911 322342 42537 367308 16428 194126 59239 45726 80910 214543 77717 121198 68055 366904 68271 564893 49426 25025 58619 50219 46261 281452 36421 401173 17788 139727 26748 559198 70324 322875 547949 326201 214926 1222943 175805 412776 360359 345747 632885 423287 453218 445321 330141 334357 408248 410427 urate 8835 13965 29136 17142 4028 21123 4288 436 1872 1568 11532 4569 14286 389 30691 4040 26816 16906 17051 1311 18323 451 15469 91 8322 14058 11394 17884 22059 179 3939 685 11567 4986 13477 15722 14847 9416 9522 3449 3234 urocanic acid 20758 30716 610112 18810 28572 14458 10140 7949 16155 42314 8553 3199 12687 41839 9543 14915 11872 39137 8208 102464 24387 33125 13483 23495 17686 34219 17617 9337 53543 10199 30102 13668 74765 50639 14968 29492 24538 19026 14315 53294 13999 19801 39665 40785 59391 58719 10591 11389 valine 44363128 42255457 106078967 306146119 35624064 247223326 14845505 167599351 47797252 33627979 54116294 174304921 65079424 93178055 54285998 277402090 43665199 436001154 37294443 28093000 49577215 73721790 31468966 220171936 30473789 343889290 15689481 137634022 25491332 440584497 53581328 265133315 526754730 301618759 201332602 1361411677 165138551 304874770 279731140 302287181 591800873 356541995 286420459 280102052 253762526 250589286 350053123 356425040 vitamin A 2311842 17908885 9980880 22892579 624591 32065153 3665780 293000 869540 1417532 1787583 555808 2750777 882619 3741504 1288937 6150432 461144 2116152 1390719 7942455 389885 8365874 562371 2023904 722976 15364918 350528 6268326 532512 2208640 23245865 89634087 2446889 84863828 139504 32379224 2422671 1829813 3640730 6976267 15480695 14709279 10204094 10420444 7598630 7955518 xanthine 125069 41153 68821 47429 13035 58283 11959 59749 168740 7459 11377 16213 15115 30749 40377 76563 131395 98710 43611 6120 149198 30208 55719 19398 11670 12867 5885 69999 35444 43214 17444 12834 23228 24192 20620 680328 52381 165884 130491 24721 26963 47223 1001000 982728 703906 724872 864801 817713 xanthosine 37932 8745 55598 104576 17591 56516 8513 65838 6636 17759 35708 21089 36299 90470 73613 145219 23771 147318 8177 45 17720 20470 27587 137931 68931 201320 1794 114474 56627 171254 60426 171853 195365 563061 208761 24420 15492 301189 262874 138217 60301 41207 116715 112564 108537 110426 140405 140845 C14:0 LPC 255 34542 3806 45173 2113 20428 818 18436 670 16215 349 10627 1273 5268 2006 57803 1085 27328 1136 14037 54 16419 524 8896 137 128967 219 9422 154 11843 13638 64838 7891 7522 210 13624 1385 4836 1913 8335 19504 20217 19936 20031 18020 19740 C16:1 LPC 3754 69402 29248 187318 11293 67998 1846 46283 549 2881 4756 22085 3642 25941 7131 25834 10453 97204 4547 73112 6019 25920 1961 28832 2686 24919 1981 355540 2440 30811 4473 35769 31644 127460 29168 48642 1358 43904 5173 16837 4320 23687 53415 53810 53295 50380 51530 52745 C16:0 LPC 321887 7950932 953337 5459132 504018 7900777 156946 4155502 157801 213817 452197 1351042 251434 1157161 601010 3456898 538708 2402891 388906 8856198 610999 1562026 309589 1169371 264797 3404214 138757 19274325 208627 3452473 287864 3080062 2166673 3198758 3173228 4285158 199006 5007387 763158 1705003 1387851 1870663 3817422 3842909 3642482 3589498 3659184 3774962 C18:3 LPC 34697 1085595 132461 449030 45302 986033 9802 852602 9074 20873 55348 276518 42780 241198 72450 489118 62513 287356 38553 1258274 63601 288637 22238 177242 20365 332654 7816 1363921 12147 568381 36328 293863 230159 237995 382744 205522 28842 613202 123525 255816 249445 235834 530180 526509 515090 498896 503368 526564 C18:2 LPC 9399823 43982380 40919201 109506123 14464248 47794640 1095133 26977629 3003673 8107390 17492642 27337774 3973251 16754139 18470805 28095613 18311440 78200234 12528877 53411552 17956705 38760836 6821318 32919349 14314442 59228319 7626578 249936958 5362769 41500892 13986516 49807931 75360677 58872562 17886306 40340321 3824570 59067623 13253180 29977571 11746811 44785284 44078338 46183259 44203689 43094578 47150999 49254405 C18:1 LPC 106685 1548296 396634 1223233 202824 1142034 37886 568269 43473 84284 160407 256041 68576 242319 251027 686827 159218 600904 130109 1715495 212698 382418 100434 260945 142556 628698 67247 4633957 77521 557609 144184 637617 539150 997908 852366 544740 60861 871605 178261 367110 172657 397451 648527 671711 627349 645571 664298 685698 C18:0 LPC 251576 3741194 646877 1649990 292298 2938874 95155 1021028 154271 189567 376813 417307 240250 676442 470270 1477305 385770 988354 383843 8992940 480348 630590 305905 682501 229611 1158756 95699 7696793 213663 1629700 224160 862159 963247 1922955 1033921 1188380 236580 3311724 624766 794083 730150 897843 1471638 1549297 1482503 1457086 1456604 1518998 C20:5 LPC 3013 83197 22353 38510 8467 32608 203 33514 44 757 5976 36674 2051 12023 10332 16881 8762 23450 3679 84902 6427 81295 1262 11649 4123 31439 1689 128560 479 31398 4075 13918 25935 12054 10169 4720 2345 34951 4612 14513 10958 19074 33909 33268 32813 30745 33332 34680 C20:4 LPC 33444 362119 205817 310550 89190 619922 7174 154852 22806 44312 73784 150916 29305 127762 95355 241993 56482 123665 31299 297036 81376 203616 26139 48020 58205 189843 32267 541331 30112 216324 72456 136498 332827 188345 269368 111586 33446 426562 101014 140847 57558 368828 171146 176182 157850 163164 195104 198357 C20:3 LPC 2097370 24908949 5998737 7313830 3335501 13383515 312197 13094858 740601 1931682 3083223 3207507 2950692 8040318 3445112 6682838 3144896 6371812 3469870 58624966 3404871 5363864 1629554 3020064 1738087 4749091 745209 23110800 1297782 9693245 2467424 6426273 6711078 6771278 4268426 7095531 2860578 11300949 3684827 5254919 4129665 5679190 8306160 8723703 7460850 7412209 7814063 8211448 C20:1 LPC 163739 5756926 151634 4258099 98551 1091023 108630 2080490 43019 125928 220405 935818 75291 583070 324370 2369028 144297 686896 96086 6717717 335579 601368 89285 442373 105005 2703885 13746 10190133 88259 2331249 188731 5171832 1113872 3861912 2224564 1990141 137630 657091 535417 860532 947682 488634 2396017 2182138 1998553 2188656 2623096 2460235 C22:6 LPC 454772 4056560 2245155 1921123 567106 1922706 19708 2501555 59615 237911 460144 666754 242162 1237288 1073790 724001 925785 1357731 470893 3405800 651487 2845020 514123 436058 539294 785019 705091 6875400 77719 884234 621881 740360 1739130 1557624 1014259 486806 57186 1629648 365097 625609 334642 2124728 1377628 1396896 1168157 1163142 1462416 1610800 C22:5 LPC 577 3534 9003 9600 3232 13257 1620 59 1372 2239 3141 46 6693 3409 3837 2208 3063 2167 5364 2562 2930 80 972 888 2522 1323 25231 851 8197 1790 4348 3027 10631 4095 134 5794 3345 6797 623 8663 3122 4354 3613 2980 4238 4080 C22:4 LPC 22249 221822 362506 70873 329769 71428 40348 89694 65682 24007 100623 137514 136645 39376 108436 38373 108139 95553 35349 44384 117703 17806 553713 46380 341507 91640 496546 194585 302696 169358 41447 219857 195262 370856 22468 315689 148090 177993 145974 120404 141530 163778 C24:0 LPC 16333 623170 80308 171197 241350 17852 215252 22112 35566 108594 26725 126645 34033 12457 12267 209041 20120 2206989 31282 113756 156863 15054 190248 32173 72237 27586 17439 11893 47662 82729 242036 18243 72124 119789 142749 104044 91516 193322 175136 162891 134458 180695 127350 C16:1 LPC plasmalogen 11211 320439 11925 111529 11412 39445 4891 252916 4050 7378 12316 43235 10070 25028 15185 53226 10318 26975 8480 287669 10383 48790 8686 17443 5609 26057 2112 534380 7461 37028 9365 55428 15990 92390 56920 51834 9468 37343 10771 21686 99575 49591 76228 77373 77613 81317 77577 82733 C18:1 LPC plasmalogen 670471 42202746 1049750 7302345 441569 7405111 339527 19765603 220173 548251 703603 609402 431641 1121957 861593 2980763 517004 1885616 384236 53961802 675314 2888218 450322 1020879 472707 1941268 156463 39219195 383311 2597008 515878 2771105 4661739 5834343 5296727 9971504 417021 4292561 951816 1982581 1449664 2338451 7332187 7481583 7411010 7249356 7061294 7076695 C18:1 LPC plasmalogen minor A 72354 8185870 87659 600607 68095 343009 1813759 15862 36040 52026 88578 41134 366150 121655 434340 48024 137330 53068 3973334 76368 815702 59330 66684 66622 16065 3179614 59207 153666 49667 636316 67934 2158943 186700 63023 281152 48039 112057 1016221 861899 676671 748070 633755 587591 701129 635377 C16:0 LPE 18944 34325 26803 88989 9595 140356 10484 167437 8282 11284 15534 18468 14032 29928 19053 148656 16222 61609 17192 104135 26121 12211 12906 38145 7735 187927 5725 963432 8353 174296 11910 93480 49251 94848 130145 143213 5263 195371 50259 85485 68789 56237 118179 124428 121123 119960 126004 132961 C18:3 LPE 187730 278494 220687 989561 1578748 123999 1888783 65176 110429 134423 165555 142648 300633 148961 1377901 804220 163482 993347 269065 124638 462975 1794218 10436108 1703468 127575 892616 465662 886575 1121788 1221653 1742833 446918 741994 674498 543161 1344840 1434337 1160140 1130540 1104765 1258040 C18:2 LPE 14478 24964 31824 172531 7199 63725 2148 47120 3979 12474 16496 29947 7208 17660 17492 53666 17953 219802 29997 42848 25976 10281 7456 132787 10034 175159 4605 368450 10536 72856 18520 68223 89561 130142 27092 59523 4715 76582 25114 48686 26748 71219 82881 85513 75580 75457 92612 90149 C18:1 LPE 26526 61651 49196 304959 19057 299068 22873 240034 10130 21601 26451 41251 19108 56595 40088 250265 22420 344302 29929 120383 38731 22473 18873 201609 17931 380170 8510 1377406 19187 229627 29746 153958 126629 309578 244851 174501 11886 226355 65240 108112 75038 137613 209907 215556 198552 196726 221179 225558 C18:0 LPE 108223 109600 141092 377764 70210 1229006 38450 1434502 63036 136596 130802 76751 79872 166038 136197 1051750 82428 413144 110852 280744 183675 83648 83620 194533 61082 679909 27413 5600155 78214 1103971 70014 262868 332715 525767 477037 559826 56265 1967476 333763 502072 910719 260514 746350 766721 739786 726061 784827 790065 C18:0 LPE B 64123 4015874 458875 4207636 126888 1753562 57353 2471699 33924 27251 456914 69923 598313 212346 960524 148728 1656263 105518 3377828 154391 810695 42731 700593 59098 891674 38350 11527359 37334 917453 50023 1352814 1061377 1918218 470985 2533247 35108 1747802 89895 452710 112553 757684 1871783 2026236 1742964 1613105 1769346 1761497 C20:4 LPE 46072 46999 126731 541883 33117 871863 16354 134250 31612 41160 61409 126140 62315 106793 118592 253039 79568 421772 81564 71199 132535 42519 65493 229684 56411 478065 25941 432969 77654 264751 89592 169273 350711 336875 181914 214975 35935 411947 135524 130441 98985 773168 218046 223294 217261 211720 303980 302212 C20:1 LPE 1340121 149731 1051914 27834 351122 515556 175971 71738 252672 116984 1038035 49589 313963 37261 243293 3599880 238365 347143 102711 466119 39429 963863 340911 137989 34726 102318 437667 446622 382848 442688 485321 535397 C20:0 LPE 4509 188676 19788 89878 6433 100332 2766 77796 3793 6021 5011 9396 5489 27688 14680 65546 6917 24475 7315 261251 13797 30950 6959 20898 4900 52347 2461 370018 4620 64538 4840 57997 34252 66465 44867 146875 5113 105211 16156 32181 27904 27167 70724 76564 68956 69067 67478 72739 C22:6 LPE 16771 3408 45874 248147 3139 196694 1937 146047 5965 10103 11737 49955 17953 34875 26473 59517 26636 542559 24119 8665 34457 9462 18020 167332 8150 124262 7158 165835 7102 74684 33810 106825 130829 118967 83520 85775 4882 90896 44590 47629 102962 285236 125278 112813 112057 108706 148674 144730 C30:0 PC 203322 68273 480402 3610918 143019 1783294 154773 1083626 120654 194170 173565 665164 343217 1680117 216788 930529 231955 8308873 249533 331820 337969 388713 123466 5531660 109263 1502389 89800 2302926 134878 2347999 277455 1647247 2811312 3693091 1314259 1583579 168450 1294826 1881077 1866545 2555749 2270987 2279409 2282028 2038241 2089338 2158485 2005269 C32:2 PC 84293 23582 181401 853454 51532 419774 33081 282564 38200 84497 68766 193875 104659 572485 64672 242409 106698 2144030 104454 73103 82679 142915 48092 1193984 45365 339333 26560 561908 38086 412651 72617 352645 643298 991261 314262 337140 41605 389359 287356 281468 394575 506265 608191 610554 598114 566033 601537 555935 C34:3 PC 919149 286426 1682858 3460991 475326 2551813 243317 3746469 739439 1063455 904093 2145086 961602 2463893 772182 1947626 970603 4174693 828811 1189632 850092 907760 682011 3674552 455138 2339403 296822 2629907 410734 2394794 874040 2088207 2217811 2642400 1999556 2937514 669041 2240042 2596543 2751465 2560772 2368305 3135659 3076062 2679617 2580975 2638265 2583917 C34:2 PC 1671 1905 53620 65 14986 14141 104 590 374 5593 207 2590 800 6900 1638 42959 1484 225 683 579 24271 66 30375 19072 105 20654 199 36243 41687 14963 3011 42687 117 26942 6361 7892 27968 19796 17330 18622 15151 14567 13100 14513 C36:2 PC 1256 1849 23920 5887 1695 210 133 681 2336 351 1219 436 1797 941 12940 1101 680 1392 12548 773 13392 4128 322 14468 730 17963 31879 13659 1734 9905 13682 3297 1249 10116 14113 9038 8435 6165 7129 5481 6267 C34:3 PC plasmalogen 214444 238667 266339 1553948 240416 155313 54000 443439 106491 113332 185603 1037754 196653 364810 173502 149686 211896 440679 214556 717563 139499 226126 170809 682416 93737 452062 57898 504872 112373 415412 182899 592062 334213 1058087 219058 600093 129483 270809 335293 326917 785289 641467 653300 579553 532382 486603 553611 553729 C36:5 PC plasmalogen 718328 895313 1704841 12533011 548848 4058862 194594 3232237 902323 631685 1367450 9729017 885980 3008703 1048236 2554366 955431 3214541 669372 1115016 890019 2118471 844617 2250050 445622 4056493 292470 3958419 441721 3633908 1043058 5176292 3871375 5289601 4137868 6721681 855976 2751309 2286492 2141512 6360363 13662563 5098171 5209117 4822931 4654776 4976501 5149717 C38:7 PC plasmalogen 114777 224459 162100 1695760 52736 416218 33227 908950 78200 75210 100223 852611 119326 403542 98452 208882 124040 637393 82114 261150 83373 274320 99693 358244 48135 334807 45572 455461 41005 304244 134548 896917 500020 815697 301309 1333732 73759 261622 265634 273201 1468729 1879884 681384 690661 621530 606838 657073 682420 C38:6 PC plasmalogen 215473 478901 403768 3265522 132001 911400 71389 1248109 166843 143428 299004 1580814 245425 685125 293836 406016 271918 776280 189986 587338 212576 514197 230018 585101 124699 657262 85318 772243 104520 701637 261825 1489450 1023406 1677801 706156 1526812 199693 516672 778969 830005 1502769 2760504 1163220 1161874 1024354 995191 1079297 1117357 C34:2 PE 792775 32521 807331 1400219 254814 727495 110133 753042 361088 639822 573511 947886 458401 484450 515389 1013878 629876 1197086 687586 156865 620959 206184 489519 1367612 404764 2061390 285839 1636353 306063 1649320 393491 1531038 1044063 971565 753713 1400022 263742 1394901 1198533 1348068 2046373 948101 1196016 1171615 1155601 1138372 1147474 1176586 C34:0 PE 102873 57587 322632 1561497 42031 685086 56615 1047962 99824 166878 72492 297686 146890 530858 147563 516835 103450 1440205 135124 301544 202252 150963 82349 1439893 65105 772605 52683 1071172 68985 955565 150104 639754 969339 633505 366931 3220904 91741 654332 982228 1057462 1074586 876255 1043475 1048235 1001164 985256 1020548 943242 C36:4 PE 542729 99804 666096 1421618 294843 1823078 199107 633841 417273 498905 433371 889166 456811 737242 513567 1674535 460541 754605 390437 148647 578220 360018 409340 761003 385522 2376935 287750 1258392 292227 2158351 372747 1055657 1233133 878698 1460251 1457357 291821 2113255 1225604 1134386 1535481 1521929 1180575 1150138 1037769 1056798 1130056 1135049 C36:2 PE 1928451 101996 2221104 5232308 938611 2628502 330346 3011001 1315196 1831719 1845512 2637664 1386374 2100986 1563837 3240243 2016682 4496606 2062603 313241 1828126 1079565 1802365 5025941 1599029 5620291 840701 6093727 1393040 4827468 1389226 3703662 5633978 3902876 2825984 3604355 935586 4529668 2928623 3725919 5914616 2952433 3893530 3835130 3625212 3728797 3733813 3808538 C38:6 PE 399363 71681 429781 702086 107450 832134 137612 681875 190329 227316 192427 429270 329355 557105 272765 727616 354040 748731 254418 88126 348195 165157 290633 509715 187929 1208780 219391 941712 114723 845172 257751 628546 649650 397024 1004428 1050089 126466 798742 643881 519173 1460485 1016457 772924 726409 623116 654707 719404 710015 C38:4 PE 2104307 452271 3354818 5352772 1640126 12046420 687635 3290200 2035218 2290832 2184038 3558978 1922453 4929573 2308666 6384884 2092476 3185354 1699566 307885 2805763 2387807 2009155 2920849 1965103 6895795 1320068 3934440 1830842 7077609 1858298 2669802 5474432 3776532 4134818 5684011 1659209 8263312 5214254 4694727 5016782 6942052 4578193 4266974 3785526 3964102 4300634 4329846 C40:6 PE 442979 78817 609475 1877402 165798 1689468 176885 1602949 331598 339102 306535 1038477 414755 695976 321701 832467 434975 1938415 359874 74028 426166 317924 407430 1291052 205814 1318741 264327 1708344 213674 1861050 400161 1442253 1415776 1000715 1532570 694083 204095 1595177 1022499 1060075 4584171 1365175 1359135 1281459 1133122 1222467 1285999 1251060 C34:3 PE plasmalogen 287787 26041 173608 512574 200906 106912 71750 233084 138832 160561 189421 279158 170052 133909 136346 95769 286126 738219 343363 154992 170558 64891 193752 819321 118573 230183 86124 297469 131934 235841 156556 256370 266843 347874 142026 543740 117180 328178 187510 248461 386859 175393 372840 364461 327738 342884 346792 349452 C34:2 PE plasmalogen 306118 48896 333796 596232 333022 219251 732782 463772 322920 261489 370110 346553 385169 168703 328654 158810 324140 919380 354430 359491 314531 118322 279445 847349 223448 154852 181186 195386 252253 223042 361984 313260 330774 471827 431370 562772 297749 214442 393774 308870 496466 279595 445338 437407 398412 407082 413917 423710 C36:5 PE plasmalogen 2352141 386217 3305992 6247190 1709364 6379602 813548 4290202 2380365 2492315 2666752 3744904 2071568 3299549 2023595 3764818 2388392 5465106 2149912 659893 2134610 1730039 1980643 4724768 1571173 4692456 1296307 5060659 1678819 4991481 2054611 3839766 6784220 4063029 4880156 8583900 1632731 6229177 4065239 3159392 3796558 6126927 5134985 4832442 4302855 4543914 4742758 4593019 C36:3 PE plasmalogen 197067 38521 158526 333901 193553 95807 291424 203366 143794 98436 180769 171487 161486 144556 165386 79262 210288 341674 230868 304903 181483 93865 180438 387680 139545 147276 90412 235480 150294 135805 158228 346916 260624 430871 136481 335323 174498 214529 172458 195768 265170 256480 263556 256421 229419 232937 257382 255080 C38:7 PE plasmalogen 757060 98504 657466 2071980 231206 1378872 340333 3083702 373922 476510 436640 1477034 682101 990160 420733 799777 683201 3982105 578108 212413 464154 339884 612536 2136367 279157 797001 387566 1155392 222157 806891 667909 1381235 1905407 973178 1092901 3221247 301174 916636 1030565 1014563 2512355 2032022 1884818 1856799 1599502 1680049 1725452 1630622 C38:6 PE plasmalogen 1186573 182540 1866105 4813269 1013004 2719458 561362 1506939 1228151 1006827 1577358 2690114 1236608 1307555 1227600 1491080 1391480 3682292 1178519 466932 1141850 762696 1164172 2921021 878102 2252208 643846 2380688 956961 2615201 1066457 2926703 2595286 2516102 3286979 3312382 1114771 2007918 2279202 2002629 2470389 2916126 2682323 2634259 2280694 2369383 2445262 2351909 C38:5 PE plasmalogen 2175876 289146 3145515 4518554 1892590 6592967 861871 2497447 2647506 1811485 2902176 2677248 1805264 3762967 2575978 3555084 2265804 3504917 2072263 972377 2812404 2842499 2193407 3082410 2006584 3916648 1340889 4498223 1948771 3911821 2244791 6073536 7231973 4841570 3212166 2855426 2526460 6573907 3809425 3126093 3333960 8777293 4302289 4242625 3793548 3928712 4072949 3888506 C40:7 PE plasmalogen 607363 72756 616090 1546606 220069 1340812 233219 1548023 350319 308403 456949 897015 531077 1024319 483044 670080 621329 2077378 517363 265206 566784 405226 592741 1259100 306062 669869 307763 1057830 237246 782706 586231 2224064 1795497 1336874 731533 1162403 325218 879204 1112211 1170001 1821217 2617178 1375997 1374263 1232910 1212054 1242230 1216139 C14:0 SM 171592 325735 433265 703477 103644 885444 99115 377926 148359 157389 260334 256426 288059 606067 254935 299786 226061 1159575 303613 2433640 278704 259762 127882 380805 131524 445226 112179 317456 132060 638247 283208 508393 505148 483621 258507 475789 176661 457143 1049881 669255 379577 664598 527418 538558 489736 490765 473210 472973 C16:1 SM 139949 394280 345133 414000 70744 327338 75112 224743 110639 97980 162580 161971 164128 334036 172733 186303 173581 669780 146935 1215519 156717 175970 127123 283078 86939 276506 65256 119498 78833 503578 127969 166229 252884 300592 229264 529133 137959 235060 525119 340046 109189 620839 325361 325966 293045 293488 275346 289310 C16:0 SM 3697681 2170273 8933969 11534355 2372373 13009520 1200266 5953909 3661195 3482244 5765431 4116804 3915401 6632043 5426104 5689710 4724667 22385416 4064249 13233898 4741943 2447175 3490213 9716543 2554150 9268128 1883312 4240709 2715097 10335878 4050028 6643434 10003693 11846278 8546596 15030736 2958391 10656564 14099667 10833265 6990470 13317744 9213008 9165950 8335603 8250173 7740906 8097216 C18:1 SM 85182 141603 194428 130567 41340 90872 36009 129586 100948 51474 83359 65615 81376 101597 102072 67517 112573 305951 96916 334239 111767 82806 99548 107317 43569 85409 42645 35986 57979 124211 63447 41579 119028 116276 77300 511706 86289 138965 177148 90656 34526 256109 161451 155776 134849 136489 137495 127457 C18:0 SM 728418 46207 1160119 796577 427147 799736 195698 1334941 955881 390544 909509 630643 642416 641063 826774 450120 963448 2525797 860408 844399 1011504 386607 758448 863961 382850 608090 416879 243156 620871 682614 679032 486499 1377892 1205303 540600 4149658 707665 1852025 1281146 776451 823264 1643125 1318363 1267645 1137239 1144852 1108495 1101211 C20:0 SM 643573 40003 901674 1711812 379041 1211178 122256 1448057 757875 639930 1076288 1446694 573753 981471 560803 1099766 854808 2842912 804428 800520 874402 479621 719805 1373832 400918 957140 304504 451645 483751 1242686 601154 1580281 2802070 2001326 974799 6080294 465047 2159327 889079 812768 2356121 2765171 2109479 1937478 1793199 1787635 1876335 1822505 C22:0 SM 30519932 1533311 43954635 84174418 21194894 57099803 7937714 22545201 32073279 31094100 49840185 60784109 27026825 40717080 26694284 39271921 35093939 64876983 37388198 43241853 39516909 29502644 29510537 55551994 26712946 67494785 18131492 35383537 19955238 53907126 27297656 30490185 62206585 54717554 47091763 29705984 24687841 59137146 40740088 42423284 92164817 87490828 51421937 45475582 41923529 42041825 42372189 42652383 sphingosine 5164 72324 5790 9597 2180 7765 1639 259180 4993 5482 4320 597 3185 5142 1781 6429 2338 7025 4196 4246 2082 2212 1571 3547 1163 7370 708 6319 2362 14184 2791 8214 7931 10462 7611 2816 1345 25517 16300 5996 6984 7955 20694 20750 18228 15810 17901 18072 threo-sphingosine 243158 42555875 470277 682771 85450 982317 61555 5441515 100249 235923 91966 164910 133538 222201 118791 330713 117688 497831 101914 502486 119186 83561 94657 234425 57034 219389 30195 197904 52397 461330 80371 268170 460830 322920 247047 1975267 54908 278083 236386 288440 199350 579117 3815091 3609088 2328513 2237918 2210145 2171740 phytosphingosine 7254161 313828719 34974304 31494050 4814781 91490614 856879 102455442 4860199 6457137 5743619 7737971 7074524 10802405 4282168 32236879 7084570 17051207 4242210 2965858 7416495 2045941 4672340 7466388 2434539 20017179 1860145 8712739 4292456 20765829 4241495 35571844 23012251 25887143 10054571 154161719 2467257 70908336 11139167 6419393 7372909 15656192 65481808 62803584 39414058 39741914 35049882 35861314 sphinganine 60798 2975541 103642 124959 37880 259856 24199 491090 17670 44513 24262 21089 57149 77920 38555 55895 31265 63058 27072 109290 32669 33876 28075 38054 16910 54324 10541 114927 17763 90585 27649 74946 171895 67456 41724 351297 14299 192336 64985 61035 51320 135387 368288 338357 218881 209751 189829 188798 C16:0 Ceramide (d18:1) 448106 5865904 1218555 1793341 175859 1915503 72146 3227156 654949 413457 610938 302684 389098 741936 497857 1103795 436408 2800819 395050 1485034 505937 237946 315546 1601146 272057 1471968 113977 1447885 275798 1564749 514546 2567324 2059505 1704246 1593262 3562984 252935 1860400 2144172 1837182 1321155 2907928 1948203 2004159 1792921 1759794 1983499 1969595 C24:1 Ceramide (d18:1) 326648 322517 752095 930204 228175 1090369 179140 1240941 579948 521389 647551 329505 385396 683378 524776 402819 333710 956266 370879 1451833 486223 398453 334036 1197067 345655 935732 144518 1267501 228115 963142 497296 888852 1101508 1389444 1112510 1309129 242968 804267 1598448 1727198 1052064 1670376 923916 931674 830104 810914 915554 940895 C34:2 DAG 1667 48268 2201 17565 1609 12070 6698 1891 777 3466 2129 382 7823 163 6313 873 8450 1383 2153 272 311 1114 4292 108 12925 507 8279 117 9108 1170 10246 15242 14669 4212 9877 43 6504 8845 4385 2594 8773 5472 5951 5249 5123 6676 6117 C34:1 DAG_NH4 141416 70405 150631 1040965 166902 698407 16554 345102 109109 84412 149511 206652 106421 300108 111955 495599 102920 468657 103319 58466 94017 71598 119414 347126 68208 549433 73502 461423 58790 537950 132992 612341 946013 1332723 698110 903688 48647 532764 355762 263153 276137 556723 355025 353009 363813 361744 434617 423372 C34:1 DAG 19496 42392 16940 114745 21326 157056 805 52671 18480 10304 27931 27859 10689 46212 11932 75043 11953 78466 17230 12489 10399 5768 12128 50599 6901 108639 5809 63809 3426 90495 10400 77342 141519 108482 66256 112266 5732 93190 70697 46913 41803 90621 55419 52612 51405 54651 53634 56243 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Compound m/z RT phenylalanine-d8 QI11007 174.1371 6.52 valine-d8 QI10470 126.1369 7.19 1-methyladenosine QI5728 282.1200 7.43 1-methylguanine QI12206 166.0727 5.07 1-methylguanosine QI3540 298.1147 4.86 1-methylhistamine QI6865 126.1027 9.23 1-methylnicotinamide QI9725 137.0710 7.89 2-aminoisobutyric acid TF1 104.0708 7.49 2-aminooctanate TF2 160.1335 6.25 2'-deoxyadenosine TF3 252.1094 4.97 2'-deoxycytidine TF4 228.0984 5.74 2-methylguanosine QI3636 298.1150 5.06 3-(N-acetyl-L-cystein-S-yl) acetaminophen QI12299 313.0864 4.90 3-methylhistamine TF5 126.1029 9.55 3-methylhistidine QI8877 170.0929 9.49 4-acetamidobutanoate QI2862 146.0811 3.29 4-guanidinobutanoic acid QI5212 146.0930 6.99 4-hydroxyhippurate QI2540 196.0612 2.57 5-acetylamino-6-amino-3-methyluracil QI3643 199.0829 5.06 5-hydroxylysine TF6 163.1080 9.05 5-hydroxytryptophan TF7 221.0923 6.31 5-hydroxytryptophol TF8 178.0866 1.82 "6,8-dihydroxypurine" QI12652 153.0408 4.11 7-Methylguanine QI11873 166.0727 5.50 7-methylxanthine QI2825 167.0571 3.20 acetaminophen QI1887 152.0709 1.97 acetaminophen glucuronide QI3842 328.1034 5.34 acetyl-galactosamine QI3732 222.0975 5.19 adenosine QI12352 268.1043 4.80 ADMA TF9 203.1508 9.42 agmatine TF10 131.1294 8.83 ala-ala TF11 161.0924 7.66 alanine QI5819 90.0552 7.55 allantoin QI2892 159.0512 3.35 alpha-glycerophosphocholine QI8654 258.1100 10.12 anserine QI8642 241.1294 10.13 arginine QI6679 175.1192 8.87 argininosuccinate TF12 291.1303 9.10 asparagine QI5979 133.0608 7.69 aspartate TF13 134.0451 7.74 atenolol QI10933 267.1714 6.62 beta-alanine TF14 90.0552 7.72 beta-guanidinopropionic acid TF15 132.0770 7.22 betaine QI6552 118.0863 8.64 bilirubin QI15127 585.2723 1.69 biliverdin QI14248 583.2562 1.95 biopterin TF16 238.0939 4.94 butyrobetaine QI6442 146.1177 8.42 cadaverine TF34 103.1232 9.01 caffeine QI2629 195.0882 2.75 carnitine QI6494 162.1127 8.49 C2 carnitine QI6395 204.1235 8.34 C3 carnitine QI9669 218.1389 8.01 C3-DC carnitine TF31 248.1134 9.15 C3-DC-CH3 carnitine QI9514 262.1286 8.26 C4 carnitine QI9863 232.1547 7.70 C4-OH carnitine QI9350 248.1495 8.53 C5 carnitine QI10081 246.1705 7.49 C5:1 carnitine QI5846 244.1550 7.58 C5-DC carnitine QI6201 276.1441 8.03 C6 carnitine QI10343 260.1865 7.27 C7 carnitine TF32 274.2018 7.19 C8 carnitine QI10579 288.2178 7.08 C9 carnitine TF33 302.2333 6.97 C10 carnitine QI10705 316.2493 6.90 C12 carnitine QI5026 344.2806 6.74 C12:1 carnitine QI10798 342.2651 6.77 C14 carnitine QI10943 372.3117 6.61 C14:1 carnitine QI4916 370.2961 6.61 C14:2 carnitine QI10904 368.2805 6.65 C16 carnitine QI4839 400.3431 6.50 C16-OH carnitine TF17 416.3377 6.92 C18 carnitine QI4807 428.3746 6.39 C18:1 carnitine QI11043 426.3586 6.41 C18:1-OH carnitine TF21 442.3535 6.85 C18:2 carnitine QI4827 424.3429 6.46 C20 carnitine QI4783 456.4060 6.32 C20:4 carnitine QI4796 448.3430 6.36 C26 carnitine QI11225 540.5008 6.13 carnosine TF35 227.1142 9.47 C-glycosyltryptophan QI10702 367.1513 6.90 choline QI6153 104.1071 7.94 citrulline QI9615 176.1032 8.11 cortisol TF36 363.2171 1.97 cortisone QI13938 361.2009 1.97 creatine QI9649 132.0771 8.05 creatinine QI11158 114.0666 6.22 cyclohexylamine QI11165 100.1123 6.20 cys-gly TF37 179.0488 7.66 cystine TF38 241.0315 8.84 cytidine TF39 244.0933 5.61 cytosine TF40 112.0507 5.61 deoxyguanosine TF41 268.1046 5.14 diacetylspermine QI8713 287.2448 9.95 dimethylglycine QI6339 104.0707 8.25 DMGV TF42 202.1190 7.66 ectoine TF43 143.0819 8.62 GABA QI5514 104.0707 7.27 gamma-glu-cys TF44 251.0700 7.67 glutamate QI10176 148.0604 7.39 glutamine QI9798 147.0763 7.79 glycine QI9935 76.0393 7.66 glycodeoxycholate/glycochenodeoxycholate QI12627 450.3231 4.14 gly-gly TF45 133.0610 8.04 guanidinoacetic acid QI9970 118.0613 7.63 guanine QI3742 152.0570 5.20 guanosine QI3644 284.0994 5.07 hippurate QI13328 180.0659 2.55 histamine QI6671 112.0872 8.86 histidine QI6728 156.0768 8.97 homoarginine TF46 189.1350 8.91 homocysteine TF47 136.0429 6.82 hydroxyproline QI5923 132.0657 7.66 hypotaurine QI6048 110.0273 7.76 hypoxanthine QI3412 137.0460 4.59 imidazole propionate QI10475 141.0664 7.19 imidazoleacetic acid TF48 127.0505 7.81 inosine QI12403 269.0883 4.68 isoleucine TF49 132.1022 6.87 kynurenic acid QI3658 190.0504 5.08 L-alpha-glutamyl-L-lysine QI6967 276.1558 9.45 leucine TF50 132.1022 6.75 leu-gly TF51 189.1238 7.25 linoleoyl ethanolamide QI1615 324.2907 1.95 lysine QI6807 147.1128 9.11 metformin QI10662 130.1093 6.97 methionine TF52 150.0587 6.82 methionine sulfoxide QI6412 166.0538 8.38 myristoleate QI14908 227.2012 1.76 N1-acetylspermidine QI6971 188.1760 9.47 N1-acetylspermine TF53 245.2341 10.55 N1-Methyl-2-pyridone-5-carboxamide QI12647 153.0661 4.11 "N2,N2-dimethylguanosine" QI3683 312.1305 5.13 N4-acetylcytidine QI12665 286.1041 4.08 "N6,N6-dimethyllysine" QI7123 175.1444 9.91 "N6,N6,N6-trimethyllysine" QI7427 189.1599 10.82 N6-acetyllysine QI9623 189.1234 8.10 N-acetylalanine QI3030 132.0656 3.70 N-acetylaspartic acid QI3283 176.0554 4.31 N-acetylmethionine QI2917 192.0689 3.40 N-acetylornithine QI6280 175.1084 8.17 N-acetylphenylalanine TF54 208.0977 3.44 N-acetylputrescine QI9949 131.1180 7.65 N-alpha-acetylarginine QI9724 217.1294 7.89 N-carbamoyl-beta-alanine QI12735 133.0607 3.91 neopterin TF55 254.0888 5.55 niacinamide QI12892 123.0558 3.55 N-lauroylglycine QI2292 258.2069 2.33 N-methylproline QI6384 130.0866 8.31 NMMA QI9083 189.1346 9.06 oleoyl glycine TF56 340.2851 1.96 ornithine QI9130 133.0973 8.97 pantothenate QI2736 220.1179 2.99 pantothenol QI12864 206.1397 3.62 phenylacetylglutamine QI3347 265.1191 4.51 phenylacetylglycine TF57 194.0814 2.68 phenylalanine TF58 166.0866 6.51 phosphocholine TF59 184.0738 10.60 pipecolic acid QI9876 130.0865 7.69 piperine QI1508 286.1440 1.93 pro-gly TF61 173.0925 8.21 proline QI9757 116.0708 7.84 proline betaine QI6697 144.1023 8.90 pseudouridine QI12774 245.0774 3.81 pterin TF62 164.0569 4.53 putrescine QI9092 89.1076 9.03 pyridoxamine TF63 169.0951 9.10 pyridoxine TF64 170.0814 5.84 pyroglutamic acid QI4822 130.0498 6.44 quinine QI11245 325.1922 6.11 SDMA TF65 203.1508 9.34 serine QI5740 106.0500 7.44 S-methyl-L-cysteine-S-oxide QI6389 152.0387 8.33 solanidine TF66 398.3425 5.70 spermidine QI7228 146.1655 10.18 taurine TF67 126.0223 5.87 thiamine QI8952 265.1115 9.30 threonine QI5714 120.0656 7.42 thyroxine QI3993 777.6951 5.51 trigonelline QI9340 138.0552 8.56 triiodothyronine TF68 651.7984 5.55 trimethylamine-N-oxide QI9778 76.0760 7.80 trimethylbenzene QI1889 121.1015 1.97 tryptophan QI11093 205.0974 6.30 tyrosine QI4913 182.0813 6.61 urate QI3190 169.0362 4.08 urocanic acid QI3273 139.0507 4.28 valine TF69 118.0865 7.18 vitamin A TF70 269.2269 1.59 xanthine QI2973 153.0411 3.57 xanthosine QI3200 285.0830 4.10 C14:0 LPC QI5983 468.3099 7.69 C16:1 LPC QI9993 494.3255 7.60 C16:0 LPC QI5830 496.3408 7.56 C18:3 LPC QI5831 518.3231 7.56 C18:2 LPC TF22 520.3410 7.46 C18:1 LPC QI10082 522.3567 7.49 C18:0 LPC QI10104 524.3724 7.46 C20:5 LPC QI10043 542.3234 7.54 C20:4 LPC QI10205 544.3405 7.38 C20:3 LPC TF26 546.3547 7.44 C20:1 LPC TF24 550.3878 7.40 C22:6 LPC TF29 568.3405 7.35 C22:5 LPC QI5626 570.3566 7.35 C22:4 LPC TF28 572.3719 7.28 C24:0 LPC TF30 608.4658 7.20 C16:1 LPC plasmalogen QI5702 480.3462 7.41 C18:1 LPC plasmalogen TF19 508.3773 7.60 C18:1 LPC plasmalogen minor A TF20 508.3772 7.30 C16:0 LPE QI4645 454.2936 6.15 C18:3 LPE TF23 476.2758 6.15 C18:2 LPE QI11298 478.2940 6.06 C18:1 LPE QI11252 480.3095 6.10 C18:0 LPE QI11278 482.3249 6.08 C18:0 LPE B TF18 482.3251 7.63 C20:4 LPE QI11368 502.2935 6.00 C20:1 LPE TF25 508.3404 7.55 C20:0 LPE QI5785 510.3569 7.51 C22:6 LPE QI11390 526.2939 5.98 C30:0 PC QI4894 706.5386 6.58 C32:2 PC QI10992 730.5390 6.54 C34:3 PC QI4865 756.5531 6.54 C34:2 PC QI5953 758.5697 7.67 C36:2 PC QI9890 786.5994 7.68 C34:3 PC plasmalogen QI11038 742.5751 6.43 C36:5 PC plasmalogen QI4788 766.5749 6.34 C38:7 PC plasmalogen QI11092 790.5750 6.30 C38:6 PC plasmalogen QI11080 792.5909 6.31 C34:2 PE QI11960 716.5232 5.40 C34:0 PE QI4895 720.5546 6.58 C36:4 PE QI3835 740.5231 5.33 C36:2 PE QI11994 744.5544 5.36 C38:6 PE QI12028 764.5226 5.31 C38:4 PE QI3824 768.5541 5.30 C40:6 PE QI12045 792.5541 5.28 C34:3 PE plasmalogen QI3851 700.5283 5.34 C34:2 PE plasmalogen QI12007 702.5443 5.34 C36:5 PE plasmalogen QI3806 724.5281 5.27 C36:3 PE plasmalogen QI3832 728.5601 5.32 C38:7 PE plasmalogen QI12059 748.5279 5.26 C38:6 PE plasmalogen QI3792 750.5438 5.25 C38:5 PE plasmalogen QI12066 752.5592 5.25 C40:7 PE plasmalogen QI3766 776.5594 5.22 C14:0 SM QI5350 675.5442 7.16 C16:1 SM QI5309 701.5599 7.11 C16:0 SM QI5292 703.5751 7.10 C18:1 SM QI10626 729.5916 7.02 C18:0 SM QI5231 731.6067 7.02 C20:0 SM QI5201 759.6378 6.98 C22:0 SM TF27 787.6694 6.96 sphingosine QI14114 300.2907 1.96 threo-sphingosine QI4081 300.2908 5.61 phytosphingosine TF60 318.3008 5.71 sphinganine QI11758 302.3062 5.62 C16:0 Ceramide (d18:1) QI1329 538.5204 1.86 C24:1 Ceramide (d18:1) QI1147 648.6297 1.81 C34:2 DAG QI15192 615.4986 1.66 C34:1 DAG_NH4 QI577 612.5568 1.62 C34:1 DAG QI15276 617.5143 1.62 METABOLITES_END #END