#METABOLOMICS WORKBENCH cclish_20230330_193733 DATATRACK_ID:3827 STUDY_ID:ST002536 ANALYSIS_ID:AN004172 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-neg: Hydrophilic interaction liquid chromatography (HILIC) analysis of CH:CHROMATOGRAPHY_SUMMARY water soluble metabolites in the negative ionization mode CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Shimadzu Nexera X2 CH:COLUMN_NAME Phenomenex Luna NH2 (150 x 2 mm,5um;100Å) CH:SOLVENT_A 100% water; 20 mM ammonium acetate; 20 mM ammonium hydroxide CH:SOLVENT_B 75% methanol/25% acetonitrile; 10 mM ammonium hydroxide CH:FLOW_GRADIENT 0-10 min, gradient from 90% B to 0% B; 10-12 min, isocratic 0% B; 12-14 min, CH:FLOW_GRADIENT gradient from 0% B to 90% B CH:FLOW_RATE 400 uL/min CH:COLUMN_TEMPERATURE 30 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Plus Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS MS analyses were carried out using electrospray ionization in the negative ion MS:MS_COMMENTS mode using full scan analysis over m/z 70-750 at 70,000 resolution and 3 Hz data MS:MS_COMMENTS acquisition rate. Additional MS settings were: ion spray voltage, -3.0 kV; MS:MS_COMMENTS capillary temperature, 350°C; probe heater temperature, 325 °C; sheath gas, MS:MS_COMMENTS 55; auxiliary gas, 10; and S-lens RF level 50. Raw data were processed using MS:MS_COMMENTS TraceFinder 3.3 software (Thermo Fisher Scientific; Waltham, MA) and Progenesis MS:MS_COMMENTS QI (Nonlinear Dynamics; Newcastle upon Tyne, UK). Metabolite identities were MS:MS_COMMENTS confirmed using authentic reference 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 thymine-d4 118536 79244 49843 28008 62545 25065 2945 41373 46434 34487 27956 36078 20785 31597 17095 25610 15907 33817 51909 24893 22635 10577 9286 33511 18199 24329 12429 17176 13085 16803 12369 12720 11542 16879 11700 49858 17364 16074 20904 16610 12444 41789 39377 18238 13372 9377 11285 inosine-15N4 109422 105533 82876 48788 106259 48340 121094 71265 110052 812 78615 53690 87481 65257 72397 43168 70578 38281 73387 97195 64076 65335 58315 37021 61208 29438 73134 35955 62998 26473 50684 28666 45426 52446 57043 26684 66433 52371 60103 56403 36668 48133 72850 66636 38933 38205 43678 41649 glycocholate-d4 2607156 2680283 2013742 916661 2741415 696646 2843392 2135602 2552452 2509561 2205333 1921660 2324360 2127569 1933718 756284 2133877 678769 2124727 2277286 1940349 2161849 1809406 971846 1813108 620749 1985358 1333392 1904721 1069201 1663420 1170069 959683 1208442 2001684 382838 2599316 1337121 2119021 2272273 1483964 1160889 1559332 1444928 1158503 1157283 1569001 1600445 1-methylurate 942 5236 1532 240 3765 21925 561 568 7092 11852 82 442 918 4677 3533 3246 77 6384 13886 1024 120 1248 1625 697 284 10472 349 1657 1146 2478 1408 23 231 3517 2791 4520 912 10879 8499 7687 4026 3831 4052 3985 2-aminoadipate 732 335 1563 528528 755 146185 1086 1169 242 67 211 6589 448 7420 462 3618 291 343 228 481 10527 160 3090 40 11320 15 47985 238 12215 1052 346566 47422 61039 11826 502 8 6104 1311 4235 114758 88274 102919 96449 47290 44708 32935 31446 2-aminobutyrate 2254 2038 7041 15399 1228 15399 1086 3474 1276 828 2160 2669 1698 3544 3831 11805 1808 4331 1541 922 3002 4505 1828 6204 926 3401 841 3259 901 2761 1444 5815 11912 4210 6878 11219 1662 6143 2682 2469 2323 5799 12598 12150 5627 5531 3986 3871 2-hydroxy-3-methylbutyrate/hydroxyisovalerate 12279 23078 16975 19898 2154 19342 2512 10140 1387 1929 7535 16256 2224 6578 11839 9341 5494 15651 2399 5498 4724 20071 2594 5746 4094 15993 1279 9442 783 4818 2465 8202 9671 17678 7087 14661 2950 6347 2629 2729 8487 20040 27364 24234 10642 10066 9135 8722 2-hydroxy-3-methylpentanoate/hydroxyisocaproate 4042 6738 5810 13055 2511 15758 2461 3981 1912 1815 2498 5880 2240 7756 3169 5616 1666 3142 1698 1589 1763 8279 1429 1742 1070 3679 1083 7989 860 3001 1478 4515 5167 4193 2747 3012 1544 2551 1259 1461 5212 4310 10001 9053 3859 3630 3652 3326 2-hydroxyglutarate 6513388 13737817 6334067 113045207 4787647 16761547 6755281 7551574 3472344 3115009 3208752 6349708 4367307 62213690 3448562 13183407 3286868 6418643 2512246 2722108 3299124 14566691 1670110 4456347 3273612 9791613 2058797 41501980 3276448 5335066 1719926 25034050 14055089 7592253 3187501 5719603 2757732 3346201 3424549 3903946 13322133 7570422 33425135 32304546 11431095 11003415 8311993 8177290 2-hydroxyoctanoate 2142 3264 6655 18304 1612 20542 1724 6748 1075 417 10376 12207 4317 8227 5597 12552 1597 3180 1079 2169 1442 13015 2402 1092 653 6652 714 6125 717 7504 1356 4201 13407 2445 14280 258 898 6118 1020 2986 5474 4893 13498 11902 4799 4663 4152 3943 2-phosphoglycerate 1070218 85813 1202662 404612 289436 7306965 133569 860010 285501 181929 415115 2134858 575145 1084366 534197 321781 285568 150394 410069 310806 268495 248405 152035 152536 830570 106443 766377 130975 1569006 139524 39754 455571 315717 822541 35520 180168 3229268 294692 67929 588444 1452966 3384429 3288136 855164 853450 650583 701157 3-3-hydroxyphenylpropionate 2150 12480 4296 7904 2197 22957 3637 12716 1518 2824 1486 4510 1558 4218 5373 13508 1116 1856 1119 15108 948 9262 609 3950 977 4309 1202 24754 2103 16672 21393 3933 2471 1700 1838 2598 1592 2248 1536 5954 1299 3294 14454 13266 5826 5521 4552 4023 3-hydroxydecanoate 5743 15787 24450 59412 12311 84898 7156 22455 2249 146 7882 30714 8694 56898 22582 56310 8008 6838 2576 14294 2692 102369 9769 2586 4357 31083 1432 24979 1327 45294 3250 13631 70736 15856 81323 204 2616 38934 5384 8540 23597 47642 52925 46724 21999 21461 18862 18502 3-methyladipate/pimelate 3507 3840 3174 17027 2999 5982 3187 3226 2475 175 1718 3135 1969 2589 2106 2750 2187 2229 2053 1940 2062 1524 1469 1750 1356 2086 1090 2280 1230 1514 1294 1979 3188 2684 1928 3073 5524 5491 4529 2555 2889 4485 7373 7001 2925 2768 2345 2065 3-methylhistidine 2935 6802 1185 1831 16 63 192 780 1115 648 892 1793 801 1929 3558 8747 2511 8053 28 201 9323 28457 233 888 77 93 273 2333 229 1140 214 842 4248 587 34 4127 1535 1405 1540 2665 4349 13338 8981 8822 3945 3430 3141 3053 3-methylxanthine 112055 272985 487370 3278062 13784753 2427670 2512481 357677 3460256 5025593 299960 347610 921937 1087631 267886 349237 101934 89242 416157 645202 485585 569972 428613 1430085 213266 633040 286212 341103 878569 1902827 1605558 991257 957503 888379 904354 3-phosphoglycerate 2727438 249459 3086658 1711345 669439 39740128 458226 3190365 982758 709142 1232444 9094596 1650742 5199644 1300311 1397382 698890 787212 898621 814435 1084016 678938 784558 400908 4650001 264828 3942158 308578 7920970 323995 433269 2478832 2031226 3522104 127254 551059 16378903 1244579 447675 2251777 6624759 11166176 11010340 3997092 3899973 3212339 2929915 4-hydroxybenzaldehyde 2554 4803 1182 1638 3855 1649 3660 1067 3362 183 2244 1430 2144 2546 3557 1038 1212 1376 2721 6847 897 2275 1994 1721 1751 1335 1469 1443 1917 848 2931 700 2623 1459 1440 3692 12578 3681 4137 2394 1329 2645 3286 2233 1474 1574 2379 2040 4-nitrophenol 1902 3497 1454 931 2214 1966 2480 960 1906 1365 2091 1226 1490 1119 1443 822 1337 1070 1308 6441 1151 1559 942 1093 954 936 1669 641 943 600 1528 627 584 577 748 56 2018 1327 822 639 325 1037 1778 1738 1037 1062 905 939 4-pyridoxate 5014 8335 87701 24509 2422 9617 1596 850 1425 867 1781 4332 1432 2532 12107 9140 1307 2341 839 3758 937 2580 979 1445 1045 2779 671 960 512 421 780 423 142 362 1304 234 8372 4215 6909 578 184 4578 9132 8190 6280 6670 4359 4025 6-phosphogluconate 5066 2652 12660 126 501 38151 277 72432 824 823 2309 11731 1901 52110 5908 20114 4575 121562 2233 22 2812 19611 2623 20580 586 15541 762 12216 454 16837 481 3645 9716 2165 26441 1171082 1220 33411 1053 3043 16987 15104 268140 258427 114777 110797 87032 85628 acetaminophen glucuronide 269817 170292 391592 210010 50726 64999 132376 388628 14502 178010 13965 509965 395184 52354 191335 503973 115826 343984 310505 174703 163897 119424 111389 aconitate 306786 25948 444544 306894 303925 566630 11000 36150 39070 57001 258369 62659 69101 34512 450806 617370 370511 322118 294728 11279 361295 10274 176250 73931 149770 225778 117314 54936 192534 30920 191073 26379 110689 63766 25583 325063 196049 69508 73294 52152 30242 44225 267374 266057 93707 88661 68636 69517 adenine 2591 9444 99692 376265 35784 228657 5639 314957 2754 4791 31790 3193 19028 4676 31111 6782 259772 4872 882 11688 26311 3712 156402 3044 394949 3967 209806 6815 8942 4474 815003 472857 263846 74873 866813 1908 93389 19393 92066 28377 144534 62616 58917 38550 37325 40639 39688 adipate/methylglutarate 2753 3510 2616 16192 2703 6255 3463 2737 2667 102 1442 2973 1906 2564 1642 2275 1781 1454 1559 1333 1642 995 1155 835 938 1846 680 1909 840 1256 1110 1168 2680 1291 1479 10955 2033 2270 1847 1327 1242 1567 6722 6141 2240 1990 1842 1628 adonitol/arabitol 53875 54183 59788 180425 26989 170878 11086 371290 11497 513 32011 59769 16543 229126 57411 137704 28349 35110 16754 14361 23764 52149 14301 38495 13613 539610 7710 117090 18804 82662 20738 80289 188136 229929 137149 134215 40413 114457 49163 62187 22940 96942 199792 188610 86745 84024 80389 79830 alpha-glycerophosphate 2689 13191 1097 4160 1265 71392 2655 10408 1228 521 11659 515 2334 2111 6400 4956 178457 1848 1537 1080 1807 897 135426 182 18838 1877 87499 817 9637 460 1696 7132 14100 48581 10371 1810 36395 838 554 542 9373 39816 38413 19168 18060 10383 10436 alpha-hydroxybutyrate/beta-hydroxybutyrate/hydroxyisobutyrate 38579 60550 75008 43913 4318 35343 4089 19900 6012 6641 13078 19085 11957 26515 52246 28223 13218 30765 11942 15837 19518 57189 20381 39331 5291 10982 12961 36211 3556 13750 11563 17360 17869 20651 50302 21139 6253 12493 4888 7834 9357 23238 77929 69040 23836 22482 16248 15695 alpha-keto-beta-methylvalerate/alpha-ketoisocaproate 22866 34844 26291 221106 13610 52686 12800 12300 12406 8193 11328 54426 11056 29833 13052 165872 9772 17912 11612 22901 9926 76871 8192 11654 8508 44744 10793 13985 7928 24012 8875 28397 18571 14617 12572 11411 20068 22895 9542 12063 51954 33061 113597 104088 46525 45214 37692 36340 alpha-ketoisovalerate 4919 11418 3978 47826 1865 16729 1413 2934 1352 335 1797 7187 1648 6605 2207 35556 1293 3791 1943 3472 1601 14497 1203 2026 1232 6746 1676 3174 920 4869 1528 4816 2942 1781 1857 1361 3402 3758 1322 1421 9784 5592 23228 21699 9388 9017 8190 7891 AMP 157 431 37620 861 40873 7311 723 318 523 1514 793 15621 80 11630 484 3084 326 205 1447 129 3869 412 8870 5490 212 16835 138 19985 13613 328 8525 260104 25 7622 78 5303 7842 257240 7796 7639 4719 4700 5720 4576 anhydroDglucose 10405 12817 13663 443106 9837 223657 9921 14071 6894 91 6463 8828 7558 48701 8229 18325 6098 10102 5131 4717 5712 42393 4135 8350 3937 22783 2315 499382 3917 13478 5407 229176 135049 39096 12712 34564 13130 26126 17425 19148 542167 197776 268285 256078 112901 105042 85186 82752 aspartate 37261 35949 126613 651079 54734 612246 10645 155927 14958 6428 57081 154062 64800 92150 37567 223135 38765 454242 21285 12471 38139 13217 23997 112456 19674 367223 755 87235 14740 250508 22972 199379 1042322 502532 250445 1093599 36404 477097 202225 411696 216473 378181 534502 492113 221379 211901 167674 157009 ATP 923 13495 15182 1072 4410 243 4396 3814 133 6575 5886 7220 72 2386 1717 3192 7522 10253 75 8191 6750 2431 2854 3032 385 1340 2449 bilirubin 319 7373 10976 37142 2224736 17895 26145 23979 25500 48126 1824 5380 48285 6934 620492 27 21129 60 10392 122598 114864 35608 34574 42509 43795 caprylate 1019 1504 1296 2014 1851 3303 1207 1612 745 777 259450 1231 15730 2788 1018 931 6816 3609 647 1002 947 1021 106651 3221 10084 892 765 3316 6006 4881 59197 1341 677 599 2459 2070 681 511 728 207 827 34154 31374 16125 15857 13139 12336 citrate/isocitrate 5171947 307242 7449893 189728 5938477 549766 72268 148744 770287 1068833 4446334 575788 1192986 77060 7729510 10359248 5812323 361588 4778637 84473 5641016 121948 2809861 221555 2524525 3067815 1825714 73298 3006974 111898 3014248 57340 142826 150004 45772 115423 2898614 196631 1099544 638860 42382 273905 2356804 2339419 851068 767540 646827 637313 CMP 254789 253578 510271 73377 33614 54273 28080 12655 31126 14084 63391 21708 25394 58946 170288 12833 396306 112977 6318 14975 372399 56394 69586 43452 44526 35043 32830 CMPF 63266 310874 29831 15385 24 71 921 3425 106 2893 16996 27507 126591 17092 15587 14770 86601 1969 22056 3975 29078 5274 18963 313 2684 1198 23821 33 629 6075 7402 1963 1045 425 637 362 1083 27 107 7636 7706 36604 34766 17167 16631 11963 11396 cys-gly-oxidized 661 3521 1742 1052 3790 3 5239 5817 2317 593 24461 6730 50760 826 921 258 114 27 2122 102 169 4596 193 191 22172 288 1 1863 13790 29 18738 31 61086 57323 18269 19061 22175 21731 cystathionine 57008 143851 59906 10264 20443 13139 1524 113137 22293 254738 38769 42654 23350 12670 10763 9343 cystine 1399 32261 15836 1031 124702 613 536 3058 310 2527 470 119 1173 1048 13391 341 1930 36 435 78 232 138 11 138 788 686 810 15010 765 641 26680 3725 5646 1879 677 4803 19719 30363 26257 11893 11169 5119 4628 cytidine 523154 787829 57932 74929 1931656 147141 1325823 3651259 1686431 275076 238226 84578 95375 72057 72669 dCMP 16106 81024 69163 31482 6619 12552 15427 25378 24553 28015 28613 5026 5505 2766 3287 erythronate/threonate 131700 125745 536464 1228048 161613 1252840 275950 598213 360589 300712 102816 435595 74454 149274 168010 548703 146526 1424728 88278 10688 171043 172228 60376 693391 25917 566641 181079 421827 138721 169067 79461 278171 1154594 1252130 286879 1911673 187628 514313 292355 458673 246280 673741 1283515 1152737 491842 474003 486049 463458 erythrose-4-phosphate 230562 131349 7513 74800 163557 13550 150001 32477 80572 163725 86956 45938 64086 36437 42594 20174 23403 FMN 5616 24788 108513 60517 7337 11786 18487 211906 11967 69258 15279 3518 3906 10090 207685 1833 56815 87788 10308 49560 13500 68230 49467 24599 18348 29108 57506 37245 70532 16046 64908 71592 41943 34536 28266 23083 folate 85439 59904 84010 3909 4603 42003 4705 3298 1600 1867 2830 2283 fructose/glucose/galactose 20930354 25573960 17367811 13062031 16546009 13935507 9385909 10397742 16048579 15394915 14640563 12393093 14021397 13225964 12702759 8204466 11709329 11741836 9854839 6362160 8736726 7307928 8146145 3797726 3713364 4389044 4654985 7540811 6461780 1090855 2772106 3257292 6827740 23748386 17994173 20553599 9618578 7752518 14243119 26585322 20660842 9093155 9139284 7947839 8857279 fumarate/maleate 929625 257670 1668652 2234022 489641 2200017 132677 777941 347925 487543 685647 1472541 417127 1064614 641665 2348793 619795 489452 579811 24873 553657 439174 491493 418600 280241 1698858 219105 300335 310821 1358855 376540 827900 1339260 752448 1156063 1314343 515547 1370751 825286 1021532 1006116 1042740 3830604 3629663 1706671 1657908 1514722 1453820 gamma-linolenate 319788 486168 311163 666296 259318 618646 75438 1248124 103060 43 178129 145565 175049 273693 127340 150641 108899 534839 212291 113649 62493 83886 63216 193812 43883 225732 24251 278637 40140 139486 122211 176766 415337 613788 180001 376480 90303 370716 230881 188593 101036 475578 593634 545554 303349 312016 356751 340738 glucuronate 7046 57339 7593 6182 926 5988 943 3902 2001 560 4963 1543 3938 883 6386 2904 6210 1799 3409 132 4839 1367 1327 1015 1493 1235 30 1462 1827 1218 1891 694 1543 627 981 2234 3328 705 6892 5046 1834 625 9447 6922 2171 1959 830 1154 glutamate 189544 188886 334014 5060954 143697 3918978 49647 376278 67779 21021 191390 330249 119644 647570 163022 1195880 158831 769111 69699 27778 101033 178255 21048 346056 6474 932584 3959 415537 51824 718431 67325 2497589 1531308 1869943 635830 1728264 18514 453633 662093 1042578 519358 879143 2914775 2683453 1178648 1125805 832063 789358 glutathione oxidized 20408 152960 1498764 18841 18063 175262 17343 270340 23400 298183 71 3005 26723 240895 12291 46231 104765 17015 205819 16281 722912 6733 842104 2199 386089 15150 787014 250166 489118 463626 66 283393 7538 273679 139276 10373 140176 142254 69075 64907 76308 72159 glutathione reduced 35252 229681 181797 57927 1044 4750 255738 1574 20917 7067 308387 8836 218086 36243 47234 35608 18211 29600 3522 65605 41409 28918 189215 15473 264355 17658 101839 6671 59006 13180 81931 17997 242197 57955 1401 870 24497 9793 76069 10844 5132 37792 35862 20472 17484 11260 10321 glycerate 35792 5348 80915 257750 35283 577201 11195 67003 31718 27800 29599 67288 13772 47939 30167 65004 22221 130812 17446 1100 25356 6882 13142 64961 6000 175634 15240 100241 18958 95034 11798 40154 175112 134706 93615 256670 15560 203863 90178 78655 75284 120779 244179 221839 105299 98933 103358 100228 glycocholate 38920 260981 67983 1387 23421 3303 21926 36296 17038 17418 16248 13274 15743 11481 30953 2901 19136 483 17015 132287 13031 20222 13786 940 13527 1277 15374 14180 13393 3625 12828 5190 4044 8125 27982 6607 21839 12520 2369 4328 8636 9621 10175 7852 12560 13950 glycodeoxycholate/glycochenodeoxycholate 386 39833 26025 1 5393 36799 3942 19504 14 57 1071 6964 958 7713 23978 6242 6704 3499 313 208597 54 30407 721 1 743 960 344 19965 165 6147 7405 0 3 2613 525 25832 10711 18714 1451 868 7936 2647 2694 5839 5333 10880 9293 guanine 5013266 956840 14835914 15170354 1904939 22268052 1414573 8950703 592453 2584162 8425197 5248231 5498149 11451006 6318285 6133680 4677547 17921794 3901191 94963 4381462 3082546 3452408 8383592 2792077 6820973 1036341 4275461 1781792 8067770 3722587 8336996 18044846 17575880 12315943 2428951 2275645 13562381 17230770 19960108 7330695 9617180 1183252 993666 529678 463841 450895 503602 guanosine 97724 16833 212005 637132 97890 712127 23140 179787 26300 8874 142199 159835 68680 193839 91287 289269 118229 333018 77764 643 112911 44243 55419 217162 61632 378125 33516 234939 54271 214211 86991 393767 520110 590336 312493 149965 105396 245986 264750 375421 199128 143041 361239 351489 191846 189653 195819 190470 hexose diphosphate 6329 13849 3005 4261 669 521 1025 8151 9292 4280 1061 6674 14282 9100 906 6150 10806 1247 4314 49 2290 4572 1668 70 1114 5710 4092 282 8246 17822 3526 67 4405 6774 884 1261 15486 15337 7291 7417 5211 4917 hexose monophosphate 61929 2527 77981 4204 18227 64287 6856 42587 55083 39450 59302 10624 51875 24425 39404 52530 58517 13526 49180 953 51705 10614 32293 14292 21619 7755 11201 10348 15023 4836 29984 2366 2055 1562 17974 57283 26934 4284 88202 86254 12081 4458 53854 50760 22805 22317 13413 13127 hippurate 1375169 3856315 8093484 5306875 463011 2418286 461997 898643 409871 436722 1088964 3143985 549434 1223659 990534 790277 195609 403412 195329 95521 587036 495498 2117094 42166 251959 317128 2534023 121511 58950 699517 501815 2630196 1457146 1611600 1543364 387008 135011 3616195 3501040 3295681 1720440 1700613 1614567 1516536 homovanillate 376 3388 5789 86464 3146 23335 2404 11484 1273 3290 134 4419 90 6505 1622 13003 284 7369 811 431 12776 3501 61 27162 1563 54283 1352 14037 3025 13082 50120 21166 5076 16463 912 6772 7337 114773 8093 23276 27753 24926 12034 11132 11311 10883 hypoxanthine 1080408 366969 2080125 4000794 370485 3667705 300185 1746602 600300 21164 1023043 1076363 717233 1600586 998426 1212771 930156 2674597 725291 29898 948286 609146 653505 1522262 405276 1654431 186601 1354958 361826 1517720 557344 2092337 2597959 2737438 2020204 2853126 361707 2431409 1856376 1792349 1221468 1847589 3401413 3173761 1831809 1803027 1757849 1727677 imidazolelactate 1959 2754 6759 32517 4568 45697 2491 15541 1556 1926 1330 6833 1606 17384 3500 14321 1310 15173 474 2301 10559 225 2470 403 16345 1153 28665 2178 9228 1319 9964 29998 16972 8699 17670 1051 15834 2052 12450 4688 39571 34812 31187 13196 12898 10318 9764 IMP 12732 17898 713 1547 491 4671 1134 86 937 3142 9217 20795 4789 1979 132898 25 13499 26 135 2521 49313 2343 2120 1815 1617 1815 1709 indolelactate 1931 7098 38 7921 712 774 439 2064 371 856 3054 576 182 1884 306 3070 88 7493 2216 2148 1082 1119 1277 443 6311 69 662 337 4544 347 593 2930 2361 1530 1488 1224 908 indoxylsulfate 9047 30866 36867 6342 7403 59249 2295 7220 877 1890 27344 114518 2823 8362 25638 15641 10773 20377 906 18471 5895 60202 224 130 3177 5313 341 4516 1320 26774 3886 5002 629 6832 206 2296 2679 9024 6472 8737 459 9099 30678 27500 14903 14585 12819 13617 inosine 1324371 348922 3106499 9122549 1538936 9381727 382915 1898790 412940 1109174 1905112 3264166 883148 2159732 1274239 4186967 1616496 3782441 1362812 20575 1603740 948592 864233 3120244 895785 5491485 624860 4383500 827391 3456883 1180984 5197033 5316951 5388993 3952755 6536865 1596945 3460142 2524810 2769675 2902149 2009246 5821659 5393794 3189069 3113652 3478289 3340209 inositol 6753317 747673 15325855 19324465 6646106 18765660 526103 6357707 2290182 2801027 9249773 10870051 3908386 4047067 9806524 12615369 8728006 15887689 6613569 165192 8668280 1207623 5323627 7957339 4907677 8867425 2622815 4660809 5475163 7524604 5220115 8350148 11727148 12395354 5676998 7197217 5882981 8372669 7719725 8603088 8326210 8661982 17531897 16231109 7942187 7743200 8035260 7567061 lactate 332876 524198 838326 1030027 173087 1261529 79186 395096 148573 168744 350436 403042 136174 361382 286548 292710 218452 610880 116190 95365 270537 282549 115735 283313 87924 408183 79418 203597 88248 249982 98714 322056 438178 402927 217027 1021671 110500 299774 224442 299485 261754 316941 1118186 1025580 414928 389203 270880 258477 levulinate 264446 705985 1025436 193550 1380047 590082 274969 418494 287955 896302 261486 566561 335753 710713 278746 1349160 238842 289790 124202 160034 844483 126279 980384 106279 540882 130424 923582 222286 319139 863517 486242 786148 617592 263648 1543856 694193 609505 806375 1154106 1087475 1163764 832740 850608 979961 925235 malate 1338513 355093 2379742 3218268 673971 3078449 187254 1088445 489020 683936 941560 1834410 550748 1436892 840510 3033833 773640 602888 734683 30911 669934 547687 601158 522865 340442 2008919 257028 335470 341311 1448872 404981 921712 1395904 828649 1155653 1348829 532386 1364356 850796 1056195 1014294 1108885 5653931 5298216 2118812 2040023 1539831 1464003 malonate 4716 5643 5123 14942 6127 19103 5307 4489 4896 555 3940 4232 3512 3485 3428 4910 3801 13976 2742 2876 2770 2181 2171 7359 1819 5848 2366 4188 2145 2393 1799 1703 8355 4573 3464 8096 3339 6065 3178 2596 3561 9477 8771 8197 4079 3970 3622 3607 mesaconate 15422 17350 27965 766164 7283 112044 7903 15187 4492 653 7518 19746 10907 458663 10373 40639 10020 32106 6138 1993 11448 85631 4653 12936 4326 65710 1783 353863 3830 35725 5481 206996 61449 17665 15102 35680 7944 19669 11689 17045 106289 54100 193138 188962 83707 79628 74540 72686 methylcysteine 99 43 1732 2990 35 3175 229 92 263 377 93 314 416 351 82 1110 27 226 490 77 379 262 1293 22 398 185 57 432 891 542 447 699 29 424 219 365 149 522 1495 1397 541 525 368 446 methylmalonate 301984 4286088 201320 1443313 1388445 558772 499874 403271 432029 N-acetylalanine 15019 11113 27289 88088 5025 67348 4725 33201 15334 10423 14333 35556 16276 21197 10048 42398 9131 53032 7190 2355 8579 7814 4906 24467 2976 26518 2238 16950 3439 37688 5379 19622 54004 32317 27315 59971 8830 19463 18503 28896 41336 16444 106512 98220 34394 31910 24052 23003 N-acetylcarnosine 1194 1591 3762 23372 854 5262 713 11607 34 156 1825 14815 1476 2101 1122 4653 1576 9688 379 211 973 1215 678 2909 391 5430 54 4615 96 16504 358 4216 23158 1677 7058 54960 947 1590 505 5571 24375 5402 18795 17095 7860 7413 7202 7576 N-acetylglutamate 9393 3933 56806 68540 8027 18197 1756 6186 2677 198 4730 2797 3768 9221 7348 42379 14307 24142 7083 1721 4161 3535 1661 34826 5513 5606 1395 4128 4742 6479 6003 11611 20519 23323 7260 8884 3412 5687 24026 197764 35066 7698 37287 33664 15827 14897 13243 12615 N-acetylserine 25973 17724 77002 192089 11399 284469 5528 80643 40617 22534 37773 62610 24727 81900 18034 92636 22943 215385 21403 6917 36078 27256 12992 109836 7678 90099 4758 43274 7970 146479 13530 141589 199756 150212 65318 163649 18037 158763 69664 148702 94266 73941 278158 254691 102154 100341 88406 86754 norepinephrine 17 8531 21 22 656 101 133 60 61 118374 99562 105833 4308 5338 71706 39212 35043 15291 14257 12612 12205 orotate 87 850 7081 359 268 36 625 245 27 94 57 22 125 77 131 316 40 109 32 40 12 21 85 16 86 24 11 37 180 583 25 22064 21 1487 3065 1753 4150 3851 1185 1040 941 946 oxalate 27327 19616 34237 11984 20236 14807 11731 9210 17548 26112 9985 6547 27898 6356 12270 8258 13903 9304 13536 7123 10046 5443 6158 4477 6812 5093 21827 6338 9489 3825 7297 1690 6385 4449 6512 3774 19460 10616 15358 6303 4847 6453 25153 24859 11428 11114 10421 10128 pantothenate 174570 155322 661113 3800705 120753 1050474 28205 611613 171643 115487 159306 230260 151923 927402 341437 1077370 135117 1648036 97060 12152 91576 45400 72644 2117510 43590 993611 12182 677691 60218 1366941 66215 1206935 1681474 1659868 2542558 886284 1728907 2624694 2202388 1060614 825893 1076125 2118888 1960750 1063702 1050472 994353 985663 pentose monophosphate 1692 586 2706 664 1820 5583 4078 2599 726 161 1732 1724 782 4324 1678 1540 1469 1276 750 103 1350 2544 1117 1923 487 1277 143 1034 189 1446 468 574 1058 5415 1785 761 310 1230 1533 2146 430 1571 7012 6756 2314 2536 1552 1581 PEP 2382 5454 1550 26 14743 979 559 388 1552 5316 868 2362 952 2749 593 1554 872 746 860 382 605 154 8071 130 3105 95 4251 486 292 2622 2284 4035 1028 15918 2040 556 3128 3215 14651 13566 5085 5030 4242 4026 phenylacetate 26 67 4770 43 795 44 268 62 70 239 18 492 118 699 39 1465 42 4583 22 887 42 950 3883 1865 294 1073 273 424 11810 469 1457 679 980 557 639 688 755 phenylacetylglutamine 26812 49189 20723 17928 44082 44758 3846 3082 5407 2866 21101 31764 14437 12182 70036 31497 94075 17033 4227 9424 5841 21451 45000 858 11377 10504 2679 6116 7725 8861 16143 15369 3801 10472 2681 19572 12265 13231 10001 10086 305 19678 23719 22239 20164 19218 22464 22381 phenyllactate 160 178 1051 8303 307 37 44 220 90 975 2829 202 49 3989 83 756 15 94 6663 247 115 89 80 184 678 121 19 2049 296 24 38 248 918 1067 588 652 581 802 773 propionate 978554 1170703 1733345 2546769 648651 3739911 516455 1396981 1023534 1372315 981730 1692605 886570 1560667 937920 2191847 993590 2861420 808844 391489 976157 737202 777935 2199490 502576 1915427 482189 1285367 585179 1134937 636317 906840 2558626 2080432 1767238 3744336 657916 2436297 1384579 1707905 1189216 1225204 2816200 2898762 1767125 1554650 1876443 1643539 quinate 16845 138532 5148 4840 11651 674 21286 5988 16925 15811 9971 20244 1524 1975 13773 9765 1508 896 4750 6667 22355 19658 3264 3588 14206 23993 23948 4040 25949 10209 19684 8676 6603 7266 6339 5650 7908 6109 7094 16938 3775 31949 25685 23290 10731 10461 10218 10077 ranitidine 76027677 72487751 2617641 1379513 3677548 3354658 2079526 1928841 2220763 2275408 riboflavin 4483 1060 7886 45545 2261 27907 28424 8366 9149 7476 7811 21515 4981 32391 2988 19713 2998 247 2979 771 1050 13118 1507 23714 34750 2470 67207 1797 36892 58212 15828 72621 13812 7536 51384 35674 89267 108144 25261 34986 35914 24985 21798 36762 37560 salicylate 4930 6591 2149 2217 39779 140975 2684 1188 2122 1983 3752 1018 2146 1216 79521 56171 1063 201 840 1376 868 965 1747 668 848 686 1247 755 1071 455 775 275 62 620 614 982 1196 952 435 277 393 6442 5673 2194 2188 1405 1493 salicylurate 548 8862 214 100 13096 74603 19 21 167 43 47020 30062 14 13 284 10 79 19 2448 1893 2583 32 175 555 4158 3978 1702 1655 1191 1125 sebacate 2952 3953 1651 2274 3134 3024 3273 2722 2336 21 3130 4430 5659 3435 17125 1809 3202 3600 2110 1849 2744 996 2325 1555 1911 2026 1011 1413 1302 2008 5023 1081 4926 8141 4792 2721 1749 2561 953 1266 2259 3525 6213 6216 3202 2938 2755 2550 sorbitol 351209 300062 199181 990752 256608 1503890 30280 575967 47486 43791 102612 160913 46363 146044 207576 389216 303589 719351 77730 13518 132970 95433 48984 147411 46786 356358 31780 560755 62325 176080 55964 194323 381805 294634 134888 584952 516105 345912 454116 262042 137258 457106 638419 605734 285088 273233 262049 256272 suberate 551974 842509 389503 528379 374530 594933 378050 540719 593170 351805 267317 357983 310665 331277 268183 238743 271428 196932 272152 282380 235553 261787 299805 194972 187348 185784 197330 218206 182101 216353 172470 161010 228598 289886 234393 248767 278613 297397 192096 190845 200232 262945 578532 567359 249377 235135 260995 253172 succinate 5379252 12578897 9709041 57214531 7419329 279276625 2611490 5222483 1024520 1684149 1466013 13403965 1645846 7661638 3962069 14315992 2566900 388396327 1297531 5028178 1218987 2186561 1108723 209712592 1418862 1731594 1778974 64018703 806185 3378220 787941 2442378 10495220 3025224 3782080 32659508 6686754 10846024 852871 585129 1865356 13133542 40701011 37626573 13406784 12886854 11742380 11367550 succinyladenosine 185354 20829 459999 1383381 437965 597392 126171 90752 88339 249765 279632 128453 207534 178521 751141 140591 205313 72305 97887 9368 91171 243414 101067 1235138 21929 226933 237011 867138 152690 247070 937840 339929 389216 569881 72978 645775 371478 872083 509028 176678 580717 576233 327821 342640 348965 339401 sucrose/lactose/trehalose 2908898 1865579 3391808 5242172 3784357 8393003 725770 2960284 1372515 980539 1819408 1853686 1763073 1736568 2711891 1748960 2519876 1155377 1904070 921668 1979556 1007448 1532399 857429 1671206 872267 992726 676953 2275376 1186676 1486949 608245 476708 1113382 1147332 6748931 2679966 1081848 1399906 2396145 626002 2840354 5770690 5583895 3280795 3229111 4301215 4146105 taurine 891491 834444 1670395 6666233 639731 4651033 291283 1631306 936339 1008613 1117368 2582594 508621 2847428 763885 1899657 1208062 1839454 565215 74282 891333 1001702 479549 1908803 409189 3262462 443217 2751748 396387 2230850 571048 2173447 3436078 4549152 3327705 5264068 775226 4103321 2935161 3023362 2041171 2957463 4766454 4424402 2382727 2260149 2342566 2292875 taurodeoxycholate/taurochenodeoxycholate 114442 676713 203962 371605 651733 431259 53423 1022507 158478 67046 38181 443565 245292 450725 248332 107998 116737 80825 80213 104266 95936 thymine 15704 7886 10944 15963 9230 14296 2008 18463 3981 88 6232 14969 10512 16265 21224 10275 7472 19685 5523 1314 5140 6230 3328 7736 3318 6961 1507 6824 2612 16411 5251 12193 21219 26765 13230 29912 8491 13892 14427 13691 17046 11795 22643 21904 12767 11641 16216 15695 UMP 564128 216537 109569 721348 202039 168730 41615 339927 80644 57832 31702 15944 5018499 8526 296031 61363 2484527 90084 59311 40826 44314 46800 32780 uracil 853504 174626 1146862 1519292 481384 1766110 167881 822942 391102 261127 802425 608934 518956 783824 632875 722931 628234 1170575 498208 15143 623719 344973 445768 682853 356598 960145 228887 700475 368334 751257 620713 1033018 1144634 1579761 754605 1297795 731505 915853 1230342 1430469 601566 827950 1916383 1838969 960864 953659 946484 930614 urate 248571 874853 528228 410542 47449 626993 165838 2593 14746 188019 322086 64622 81551 164245 163068 189463 292354 15663 149842 197970 432816 93070 124612 87170 152496 3075 149034 1630 144832 6945 96021 300531 293031 236535 463688 1262 149769 90546 154175 39757 281795 380121 343463 159090 151580 142691 137010 uridine 8322819 1140654 11640614 7270636 5154978 11898665 1500450 1908380 3550564 3268569 7822258 6408420 5689237 4755570 6119339 4592868 7028093 9283832 5685711 113474 6937911 1573516 4938809 3918215 3759802 4018188 2468611 3105962 3409180 2127748 5196669 5925100 6395197 11051320 1133031 4136312 8324422 4474551 8789421 7375809 5204716 4296587 10948058 10449146 6043950 5969129 6498873 6448596 warfarin 25543374 24994220 858647 716347 631742 694060 599593 596595 xanthine 898357 448510 262991 217240 88185 209902 87785 340709 823910 39080 79205 90059 127313 215334 216660 220414 490477 227445 198162 48154 463075 149201 273338 43313 70660 33062 21706 181392 137303 176745 69988 48556 79096 136959 117465 901191 323496 628671 502951 122762 105413 145727 4154806 3642864 1714597 1688251 1589023 1520375 xylose 91575 27766 148883 323806 76668 391702 18505 57220 24854 15681 84950 229310 49561 204126 144685 435293 121669 100007 121579 10336 94046 29329 51268 93971 37734 264148 38375 113276 75739 125224 77834 85752 190916 127060 107865 110142 85108 133490 78008 107664 137406 127218 192349 188706 109045 104904 124504 118842 5-methyl-THF 21065 65581 14669 12572 17764 33131 164812 9966 8855 17524 16541 14443 28875 15297 adenylosuccinate 8784 429 13203 202 470 3016 4201 14916 305 23862 181 1017 1569 22663 232 77 205 390 332 ADP 1152438 1382206 59061 151639 85774 344381 356437 46951 1737654 397445 27351 1968010 29097 30407 chenodeoxycholate/deoxycholate 101994 19094 150666 73806 22513 6135 50518 30538 36631 3963 12302 10088 corticosterone 117339 117674 466498 dTMP 26620 13254 24741 9684 20748 76351 60998 6759 9827 63107 dUMP 58205 232968 16449 3053 38668 62170 92815 GDP 53473 41115 11006 28950 160940 5998 3629 27217 7098 2038 kynurenine 75138 74715 317386 604898 1468741 NAD 107165 22879 149 21176 620 287 3098 312 348 6640 783 9382 15384 135 NADP 142699 42931 29649 9862 15537 9801 49640 quinolinate 337937 51452 28218 28012 19080 349054 482337 21261 13508 UDP-galactose/UDP-glucose 2062 9405 108 1099 7426 2527 200 348 1259 716 197 1190 1449 2162 2994 2380 323 290 302 285 UDP-glucuronate 23456 58351 4303 158285 125882 XMP 82153 102904 29807 108443 269473 234536 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Compound m/z RT thymine-d4 QI1 129.0609 1.25 inosine-15N4 QI2 271.0615 3.16 glycocholate-d4 QI3 468.327 3.73 1-methylurate QI4 181.0369 4.43 2-aminoadipate QI5 160.0616 5.02 2-aminobutyrate QI6 102.056 2.85 2-hydroxy-3-methylbutyrate/hydroxyisovalerate QI7 117.0558 3.4 2-hydroxy-3-methylpentanoate/hydroxyisocaproate QI8 131.0714 3.36 2-hydroxyglutarate TF1 147.0299 6.7 2-hydroxyoctanoate QI9 159.1027 3.35 2-phosphoglycerate TF2 184.9857 9.1 3-3-hydroxyphenylpropionate QI10 165.0558 3.53 3-hydroxydecanoate QI11 187.1341 3.27 3-methyladipate/pimelate QI12 159.0663 6.48 3-methylhistidine QI13 168.078 3.8 3-methylxanthine TF3 165.0418 3.25 3-phosphoglycerate TF4 184.9857 8.9 4-hydroxybenzaldehyde QI14 121.0295 2.33 4-nitrophenol QI15 138.0197 3.38 4-pyridoxate QI16 182.046 3.54 6-phosphogluconate QI17 275.0173 8.55 acetaminophen glucuronide TF6 326.0881 4.3 aconitate QI18 173.0092 8.77 adenine QI19 134.0473 2.14 adipate/methylglutarate QI21 145.0507 6.54 adonitol/arabitol QI22 151.0612 1.58 alpha-glycerophosphate QI23 171.0065 7.03 alpha-hydroxybutyrate/beta-hydroxybutyrate/hydroxyisobutyrate QI24 103.0401 3.55 alpha-keto-beta-methylvalerate/alpha-ketoisocaproate QI25 129.0558 3.19 alpha-ketoisovalerate QI26 115.0401 3.24 AMP QI27 346.0561 7.45 anhydroDglucose QI28 161.0456 6.55 aspartate QI29 132.0303 4.95 ATP QI30 505.9884 11.3 bilirubin QI31 583.2572 14.61 caprylate QI32 143.1078 3.34 citrate/isocitrate QI33 191.0198 8.77 CMP TF9 322.0446 7.25 CMPF QI34 239.0925 6.89 cys-gly-oxidized QI35 353.0598 6.25 cystathionine TF11 221.0602 5.15 cystine QI36 239.0166 5.76 cytidine TF12 242.0782 dCMP TF13 306.0497 7.15 erythronate/threonate QI37 135.03 4.11 erythrose-4-phosphate TF16 199.0013 6.5 FMN TF17 455.0973 7.2 folate QI38 440.1328 9.8 fructose/glucose/galactose TF18 179.0561 fumarate/maleate QI39 115.0037 6.73 gamma-linolenate QI40 277.2174 3.09 glucuronate QI41 193.0354 4.7 glutamate QI42 146.0459 4.91 glutathione oxidized QI43 611.1474 7.59 glutathione reduced QI44 306.0767 5.75 glycerate QI45 105.0193 4 glycocholate QI46 464.3021 3.73 glycodeoxycholate/glycochenodeoxycholate QI47 448.3071 3.66 guanine TF20 150.0421 2.65 guanosine QI48 282.0844 2.85 hexose diphosphate QI49 338.989 9.84 hexose monophosphate QI50 259.0222 7.06 hippurate TF21 178.051 3.7 homovanillate QI51 181.0508 4.16 hypoxanthine QI52 135.0313 3.06 imidazolelactate QI53 155.0463 4.18 IMP QI54 347.0402 8.49 indolelactate QI55 204.0667 4.2 indoxylsulfate QI56 212.0024 3.76 inosine QI57 267.0733 3.17 inositol QI58 179.0562 2.47 lactate QI59 89.0244 3.68 levulinate TF23 115.0401 3.7 malate QI60 133.0143 6.73 malonate QI61 103.0037 6.91 mesaconate QI62 129.0194 6.6 methylcysteine QI63 134.0282 3.32 methylmalonate TF24 117.0193 6.8 N-acetylalanine QI64 130.051 3.59 N-acetylcarnosine QI65 267.1098 3.79 N-acetylglutamate QI66 188.0566 6.4 N-acetylserine QI67 146.0459 3.73 norepinephrine QI69 168.0667 2.06 orotate QI70 155.0099 4.24 oxalate QI71 88.988 7.18 pantothenate QI72 218.1034 3.72 pentose monophosphate QI73 229.0121 7.01 PEP QI74 166.9752 9.38 phenylacetate QI75 135.0451 4.16 phenylacetylglutamine QI76 263.1035 3.59 phenyllactate QI77 165.0558 2.91 propionate TF26 73.0295 3.8 quinate QI78 191.0562 4.05 ranitidine TF28 313.134 1.1 riboflavin QI79 375.1313 1.47 salicylate QI80 137.0245 3.62 salicylurate QI81 194.0459 5.82 sebacate QI82 201.1133 6.5 sorbitol QI83 181.0719 1.83 suberate TF29 173.0819 6.45 succinate TF30 117.0193 6.6 succinyladenosine TF31 382.1004 7 sucrose/lactose/trehalose TF32 341.108 2.5 taurine QI84 124.0074 3.49 taurodeoxycholate/taurochenodeoxycholate TF33 498.2895 3.3 thymine QI85 125.0357 1.13 UMP TF35 323.0286 7.35 uracil QI88 111.02 1.46 urate QI89 167.0211 4.96 uridine QI90 243.0621 1.66 warfarin TF36 307.0976 3.1 xanthine QI91 151.0262 4.67 xylose QI92 149.0456 2.04 5-methyl-THF TF5 458.1794 7.5 adenylosuccinate QI20 462.067 10.04 ADP TF7 426.0221 9.55 chenodeoxycholate/deoxycholate TF8 391.2854 3.8 corticosterone TF10 345.2071 1.05 dTMP TF14 321.0493 7.15 dUMP TF15 307.0337 7.25 GDP TF19 442.0171 10.2 kynurenine TF22 207.0775 3.1 NAD QI68 662.1038 4.82 NADP TF25 742.0687 8.7 quinolinate TF27 166.0146 7.15 UDP-galactose/UDP-glucose QI86 565.0487 6.87 UDP-glucuronate TF34 579.027 8.8 XMP TF37 363.0347 9.25 METABOLITES_END #END