#METABOLOMICS WORKBENCH cclish_20230330_193733 DATATRACK_ID:3827 STUDY_ID:ST002536 ANALYSIS_ID:AN004174 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 C18-neg: Reversed-phase C18 chromatography analysis of compounds of intermediate CH:CHROMATOGRAPHY_SUMMARY polarity in the negative ionization mode CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Shimadzu Nexera X2 CH:COLUMN_NAME Waters ACQUITY UPLC BEH C18 Column (2.1 mm X 150 mm,1.7 µm,130Å) CH:SOLVENT_A 100% water; 0.01% formic acid CH:SOLVENT_B 100% acetonitrile; 0.01% acetic acid CH:FLOW_GRADIENT 0-3 min, isocratic 20% B; 3-15 min, gradient to 100% B; 15-18 min, isocratic CH:FLOW_GRADIENT 100% B; 18-19 min, gradient to 20% B CH:FLOW_RATE 450 uL/min CH:COLUMN_TEMPERATURE 45 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive 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 70-850 at 70,000 resolution and 3 Hz data MS:MS_COMMENTS acquisition rate. Additional MS settings were: ion spray voltage, -3.5 kV; MS:MS_COMMENTS capillary temperature, 320°C; probe heater temperature, 300 °C; sheath gas, MS:MS_COMMENTS 45; auxiliary gas, 10; and S-lens RF level 60. 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 15R-15-methyl PGA2 279193 284993 266632 246645 263133 280488 271200 263017 260588 269950 264791 250081 272103 271400 262116 266454 257581 263872 260672 262464 242636 283361 258536 264997 266725 259951 272771 275926 269512 265219 260394 244400 260480 255227 271203 261936 275647 262785 276398 273796 265312 245732 271816 275419 260655 257450 254198 261878 15S-15-methyl PGD2 90466 93184 72621 77197 91593 74521 83547 86036 86746 76971 74333 72033 80112 77994 81558 61520 80669 68796 71762 70029 60082 66042 74535 71483 73470 65014 73873 73063 71698 65667 67555 69397 59081 60975 70485 68251 62900 71934 57609 67160 67939 63038 80216 84717 78939 79876 72310 73068 15S-15-methyl PGE1 185818 193727 172009 173792 158356 171899 178668 172483 179212 158559 151705 160811 163490 166771 175357 143688 172058 157763 162083 158787 154024 157404 163333 151504 160578 141974 161526 157832 164269 143391 143618 144533 127587 133076 138208 162325 145609 170180 136292 142227 158104 154861 187226 195825 167402 169436 173428 174708 15S-15-methyl PGE2 225636 184125 225355 219763 204641 208057 214485 207960 202769 209894 205768 197715 208664 221451 196046 214452 198205 195183 199287 197975 189726 223474 204560 195734 204954 188422 201440 196406 196059 193438 195974 192988 195369 198488 190651 188276 186887 181146 200913 186623 185053 174670 172843 175773 177829 194513 178124 177921 15R-15-methyl PGF2a 455820 393647 450777 461446 440930 456104 431165 439290 425481 432486 439205 430062 424370 464164 433769 428017 413502 434346 427298 405396 401313 481783 429569 423985 429394 422940 427071 429873 418263 422546 432236 436426 411655 408356 439152 408729 419878 409622 456549 421181 407255 370516 405411 394146 398449 399772 388412 397838 caprate 2333 2382 3052 2731 2237 3897 2011 2162 2278 2590 3143 2249 2691 2940 2574 2403 2219 3369 2272 2496 2579 2643 3057 2587 2495 2908 2509 2952 2715 2793 2365 2367 3845 2372 2869 2369 2728 2434 2605 1888 2311 2797 2463 2597 2733 2520 2665 2386 5-dodecenoate 262 701 683 1967 36 3141 17 613 91 248 1496 55 130 21 2876 23 606 21 1056 155 704 41 617 21 1583 889 80 620 1566 1141 1224 333 19 564 56 113 65 763 898 728 634 657 733 697 dodecanoate 15714 11975 13351 23522 13755 34802 10867 14516 11367 11724 28889 10822 16528 18656 10603 12799 12186 23338 14762 11559 12957 14015 22259 16853 11390 16660 10995 15667 10782 17567 22065 14585 27204 39085 15926 12719 5668 14591 11050 13016 11634 16904 16688 15397 18141 16248 15596 16819 myristoleate 2764 2502 7203 30940 5080 17514 982 5595 4863 407 886 1711 7272 12696 1881 3208 6745 24726 3217 1532 2392 2040 2470 9856 1893 9155 987 7188 2170 9064 4714 4818 17432 17776 6559 5159 651 5928 2056 1303 1070 7417 6904 5841 7243 7374 7169 6382 myristate 290113 522372 285151 452197 372721 340061 238245 305523 284763 237027 267163 246122 310924 361280 274369 261056 322969 491266 288321 276173 279955 273081 319267 362016 258408 291690 267345 294206 281173 312681 321849 298383 392468 468374 294175 287064 270164 266831 263491 270843 253638 331142 351757 349861 336049 345801 333969 337241 pentadecanoate 65732 127775 69925 80561 66191 55384 54373 85202 93373 58844 54263 60711 63182 131600 73644 64387 69176 75095 62425 64537 61667 59674 62593 64061 55431 57637 47581 53874 71783 67122 60561 56904 69845 68510 58183 67578 55780 49108 55112 52233 51242 60720 73801 69860 80565 80765 73131 70863 palmitoleate 248375 930799 531833 1961136 439986 719689 136650 1280075 395476 136111 173178 190795 476984 1009914 223523 318200 333648 1662530 295143 273245 217559 193033 213175 732636 157846 382614 124198 587277 240632 470996 433686 416256 648578 1628998 481431 897315 165550 390362 211204 229280 160520 537102 702075 687685 712252 715842 671174 666245 palmitate 3738754 7260496 4283305 4859081 3978150 5374519 2926872 5752660 3789038 3234658 3346682 3392857 3640261 3837116 3919109 4501789 3733055 4693670 3391858 3987898 3711932 3399193 3400714 4004164 2954510 3712562 3035245 5236215 3397823 4424298 3823757 3795784 3970515 4321022 4111107 4014521 3150251 5995170 3564933 4055837 4698298 4560812 6208127 6225960 5659857 5976645 5548110 5843133 10-heptadecenoate 18596 104238 37292 95987 23515 41036 10888 128817 46699 14194 12973 14040 23735 110068 21977 42662 24018 60236 22894 21746 22199 18754 20861 32289 14707 24646 12585 32541 23738 36928 24336 29710 44954 71042 25691 98686 14886 24808 19215 23999 17593 30583 48190 46550 50017 51441 46640 43906 heptadecanoate 55519 313614 78002 79022 57451 92346 51374 273124 86137 54114 52317 49049 57442 120180 64593 112657 56739 62855 53262 63632 60899 53399 61927 60638 47117 56835 49560 73498 55399 72711 55186 66799 89283 82697 49247 71473 53072 108222 57721 67400 87096 75357 204407 205161 128749 153306 129703 136064 gamma-linolenate 148460 363688 161018 385786 139302 644173 39319 1636973 78581 39691 91789 91086 92113 205608 80572 134176 74370 422758 132573 65264 53973 55049 44973 164651 38074 198827 16566 273324 27994 171716 88910 174866 238301 318076 130215 611522 53182 312432 96198 123694 80757 400900 359680 351513 321798 339625 328390 319443 alpha-linolenate 86686 109001 144777 285509 85761 217951 22533 250957 17449 17893 66774 75899 67603 102287 52985 63095 57124 308857 106169 46553 30666 30366 46010 123668 23630 131983 16117 213664 25516 81051 87456 141906 194885 294572 56872 247986 39544 135316 91780 89754 57128 219684 141028 133630 140982 139101 137247 136206 linoleate 2625098 8553906 3535549 7765606 1755414 7848270 514890 16683095 1595125 1190918 2100871 2569194 1382897 2525793 2241988 3625532 1888728 9340948 2139357 2001471 1610974 1311821 1510133 4887953 976265 4842278 530657 8107378 970393 5528557 2113836 3958244 7533324 7421185 2755083 9942819 1201001 6384948 2881103 3227171 4172754 6649764 6215892 5960255 6633087 6247187 6096265 5982721 oleate 1521891 6407936 2449711 4485923 1698281 4365525 607124 4943795 1475065 940347 1356223 1334250 1567532 1737378 2096025 3328241 1650681 3563536 1603947 1237519 1648750 1113686 1502674 2707806 940205 2459706 627050 3807980 1154777 2549899 1994830 2390692 3401137 4788996 3111859 4508607 1016154 3439416 1625805 2320867 2161647 3199338 3432880 3399172 3269007 3735825 3214130 3526043 stearate 7246715 7972946 8027645 8083671 7153089 8696072 6608770 9918718 6896017 6728040 7347871 6590537 6959574 7372025 7079635 6860981 6925007 7798861 7227737 7347036 7652501 7474769 7186872 7855730 6993218 7298374 6674998 8519546 6737570 9107120 6938879 7450049 8086604 8162164 6749708 6742783 6832901 9786528 7608945 7560760 8650772 8856149 9178715 9583977 10560799 10013946 10059611 9873507 10-nonadecenoate 816 178699 3689 21453 2298 17412 156 79627 3955 575 644 1607 2986 10603 2243 12508 1564 7329 1369 1878 1359 255 2130 3820 316 5082 8889 625 7908 1088 10339 9969 13744 2204 41870 67 10424 2283 6642 7161 11744 29585 32161 23145 27371 24708 26054 nonadecanoate 24923 485574 63705 107942 17310 70628 15507 721382 26795 22665 23053 21315 19930 54031 21302 62337 18552 43161 17307 25272 17073 16480 19027 27284 15151 43424 11783 37514 16109 75619 16682 82848 72092 45922 23096 174578 15390 62845 23376 24717 73427 40848 286665 302102 301331 304081 255746 272938 eicosapentaenoate 312922 940753 327142 924382 532229 2281609 69296 3989574 96177 102177 192054 157301 250717 865181 222243 910678 772835 831967 190474 202873 183444 120100 526937 365457 143872 448268 79170 2097057 58414 397936 176253 346071 581577 764483 305662 707940 81148 1621570 182191 220514 657094 1217640 869477 858675 822222 842260 800790 790435 arachidonate 3135952 20954368 5885451 10087856 2419684 39973253 942200 44951689 4306852 3768349 5219082 3024976 2566967 6116196 6501774 27467337 3529261 8910633 2494636 2375863 5768711 2469321 3329210 4165958 2706287 11856888 1306786 54702478 2590600 27023304 4499980 8848184 16779105 13615613 16379490 12520258 3735852 55483091 9684619 9559866 29752429 19018478 18454852 18599943 18263241 18386108 17659287 17762886 eicosatrienoate 328929 5118422 684685 1748495 275653 8096291 137827 14753321 381363 331915 326806 316185 257747 1846436 474123 1386352 370016 2111054 406114 474253 414448 239415 194155 575581 168943 1103661 78842 1666033 187071 1864759 409540 1629108 2470391 2993847 620312 4370603 172876 1235789 703042 1012015 1186220 2817901 3100982 3085702 2675042 2859524 2558426 2660495 eicosadienoate 30335 1292085 50931 419182 19556 359427 5794 390206 33139 23727 42555 113929 30668 181321 44831 133143 31185 341981 27461 58964 27996 29958 28727 180876 17546 267060 6968 249391 22447 325971 46838 569058 621968 986612 103252 441954 19410 286478 152962 317172 306219 633326 271739 256259 332741 339444 321699 322016 eicosenoate 43110 1789274 58076 1014435 36337 239216 13170 770578 42216 28507 35342 170352 30802 127691 48257 213591 32273 288616 29353 41411 48170 33861 43936 180855 22441 313149 9138 116581 24570 226497 50999 506224 607078 857633 210328 489974 13916 71904 58988 139161 147820 235812 296416 309247 330680 327886 302835 309694 arachidate 126774 731248 215070 1126496 124218 353224 78797 1843231 105826 111077 110820 217523 91520 306125 83936 274664 89605 358451 108588 147139 98349 111555 114644 244635 98258 422987 80389 136082 90627 357816 90987 516099 789002 693294 247219 283541 91849 257001 125016 116212 286207 357060 770664 811728 896696 846493 884210 815678 docosahexaenoate 593636 4918864 721258 1391203 72655 3558223 142848 17533003 236086 140919 225121 343506 312601 1666946 429657 973653 421746 2062989 248050 747491 401184 362325 315834 678531 137606 949603 111773 1707648 75732 907500 434678 866087 2223431 1805269 712491 2352747 180614 2130282 598416 454237 1402884 2992008 2193485 2173403 2342440 2219566 2119736 2069075 docosapentaenoate 265967 3040423 292747 843162 77620 2411413 33222 1801328 139020 80845 181787 256939 140963 650913 211576 393847 141524 1060284 142983 297642 163845 98412 141565 368199 63742 481490 39592 719263 62938 646408 135516 575635 836404 1474927 287805 480046 112492 716967 513113 499985 507906 1381308 683890 651124 736992 703610 686581 663809 adrenate 67093 2156959 149679 645730 80688 1931475 23349 532725 116550 59289 98751 157756 72623 237537 129898 249211 78706 336139 48876 164341 132843 76628 59425 148055 52185 251170 23840 277030 71066 380612 122825 406558 774593 1021831 226594 382314 60304 432603 284294 463874 198188 1360625 412407 396024 397540 430869 392512 407835 13-docosenoate 33223 1263254 70104 523982 38701 295582 17342 650688 67071 82002 53480 123421 40969 113989 58243 157096 38359 367046 41170 76115 44723 37848 36402 276545 36405 214843 28434 60203 48616 193255 52236 191372 451489 585607 135172 165783 48714 119041 81567 107279 124266 202038 273429 285830 315200 300529 306119 272813 nervonic acid 34269 1692776 165442 327508 17624 280847 13125 1322825 45262 74834 53984 48452 32518 121631 49894 75642 37740 359708 42452 590066 63489 59320 39440 304909 35413 205507 12999 80540 31341 199759 44971 112061 367560 447855 153936 101054 19818 79167 108643 151534 99691 197829 462909 504213 673543 575400 589152 568304 17-methylstearate 188064 1449089 231704 310202 111273 81361 101166 596839 115311 138909 110325 108974 90123 148504 146528 131035 113049 226317 159074 226182 59733 199786 112565 200607 103679 270681 113284 174147 128549 342297 135561 286549 301205 245804 156917 240022 161809 103669 189304 197286 240389 170743 338413 430621 261592 224210 195775 173950 phytanate 4612747 27418153 8525406 39555333 5486336 15200405 2787500 79472765 4166664 3435810 3534425 10240042 4177709 12022425 3457500 12203076 3620805 13854200 4001812 5284892 4144409 4260858 3819337 9609381 3415979 16688670 2880876 5708323 3209642 13031485 3392308 18913242 29798141 25412379 9134607 12429974 3018127 11985878 4766079 4264702 11015014 14813875 33556528 32629086 34367250 33174463 32806548 29913206 3-methyladipate 1366 1973 1757 1340 1293 1696 1406 1304 1150 1823 1113 1105 1361 1634 1579 972 1803 1302 1285 1664 1018 1783 1706 1176 1242 1056 1291 1162 1541 1402 999 753 702 941 1102 1043 138 1289 1202 1025 1141 1096 1126 1146 1360 1344 1154 1047 levulinate 2448 2662 2858 28276 1937 10233 2656 1595 1627 2446 1457 4231 1910 4299 1516 23220 1324 3397 2554 3460 1950 12799 2086 2220 1831 4104 2507 4444 1908 6736 3952 8920 4666 2656 2400 634 2843 3172 2291 1463 8894 6798 7139 6701 7950 7538 8255 8198 azelate 31449 36301 29513 30409 24924 50256 28854 30556 24850 25807 23441 20883 26513 32506 27251 25450 32607 25848 31635 26928 30522 26264 53728 30168 25253 23030 23733 22218 30721 33332 31165 20230 20729 21314 24332 22726 23268 25654 24417 20636 49675 22494 26167 25985 31883 32910 24914 25013 sebacate 49894 53769 47989 48754 49088 51948 51705 50802 52533 45417 54529 55749 60445 54877 96158 47801 54398 56959 49576 50752 53230 50720 53989 52824 54049 51051 57886 49733 49443 55037 74012 49096 64140 73902 64782 51114 47702 54364 48712 49721 54157 61642 55006 55589 56478 55651 56853 55264 undecanedionate 109922 123341 112230 111472 109144 116029 113642 116343 108467 105454 108807 111255 111801 115723 108273 107454 108629 111602 112008 112620 109686 115310 108138 114731 112961 112572 113557 115474 108891 117127 111531 112784 114334 112080 116025 113621 111022 115125 113263 114637 119335 114979 117005 117084 118004 116072 116865 117157 dodecanedioate 122736 141488 131112 128389 129313 135624 131437 131388 129311 119747 130193 144704 128710 137368 124179 125937 126690 132791 128019 133198 125639 132446 132313 134353 129322 129613 128779 138891 125279 132312 128753 130709 131369 127341 134653 131241 124986 132070 128817 136237 136430 135651 137280 138063 137868 135162 138630 134925 tetradecanedioate 59988 62851 66337 61560 62680 83427 61154 63357 60229 56185 59187 64824 65651 68944 60357 62317 60751 62317 58784 62812 59909 63734 74887 61466 61546 59315 58009 64623 57004 59644 57752 56406 56038 54062 57099 59752 56722 61902 54558 58282 59863 63190 63768 65328 66060 65550 62549 62882 hexadecanedioate 31971 39231 37822 35134 40716 38629 31952 37111 30268 30741 32168 33916 32236 35894 34137 34495 35755 33148 28809 35543 29614 33694 59813 34846 34663 33032 29971 36858 31313 31873 30025 29946 31190 28302 29905 27665 29864 29227 30172 28571 29869 31546 30350 30823 32956 32130 31242 30885 eicosanedioate 1137 7306 2151 4347 1223 2283 865 1430 739 829 1236 2693 1248 2427 1808 1976 1042 1160 732 1899 1297 2405 1077 1503 864 2367 709 2271 998 3633 396 1398 1746 1249 1217 1045 869 599 1161 971 1012 1472 1870 1302 1655 1822 1763 1504 3-hydroxyoctanoate 1414 1201 7041 20409 897 26111 1306 7020 564 1166 10736 11836 4560 8623 7048 17722 1950 4006 845 1162 1826 20944 4720 1900 972 17482 739 13754 1448 22722 3369 11185 27025 3584 26642 942 1220 13825 2049 5996 13085 15922 8213 8420 8771 8424 8611 8961 3-hydroxydecanoate 6765 6419 19844 49649 3939 75617 6493 19742 3489 3446 8111 27070 9883 61862 22983 68773 5548 8658 5352 8706 6620 127909 8046 6102 4611 53989 3298 39326 4457 88804 7489 27776 92120 21891 101020 3143 5591 57099 9674 14086 39207 88656 29205 30485 29708 29497 28512 29321 3-hydroxyhexanoate 642 591 1689 11728 312 7029 360 1988 203 370 1623 3209 1460 4181 1317 3729 668 6122 299 309 524 2778 856 1553 174 7408 203 4029 333 4871 629 7175 6494 2172 3712 1694 267 2225 971 2931 3923 2481 2786 2646 2808 2846 2857 2815 16-hydroxypalmitate 54617 65778 61708 106123 276011 60459 45205 81320 46178 45100 48522 51887 48753 57344 45663 49986 140120 61221 40743 46946 43354 52465 205273 47327 68361 48567 42274 51427 41790 80628 46565 44481 51467 41715 45560 45116 37632 42468 42311 44723 43095 47627 53967 52084 55670 54969 53912 52736 2-hydroxyhexadecanoate 32366 1204468 50716 46540 23529 69670 23136 97985 23950 25219 23367 37117 25065 79813 53483 52577 30317 65307 26433 69170 29647 49458 28444 38509 24198 34533 19761 41709 21016 69003 24536 30875 39084 52716 49689 40796 24571 64044 28197 28005 35535 87548 135592 134403 130606 137718 126460 128118 13-HODE 48907 93809 33466 58955 26824 30573 15701 150163 34185 15742 34496 9521 14422 15082 11154 22178 29169 22939 46594 14020 15091 7361 17733 12037 17368 24194 10190 39891 15394 76913 18972 10504 21410 20037 18406 14196 19049 40197 65619 72971 29115 49478 37596 39022 38973 37888 36174 36073 "9,10-diHOME" 14597 20230 14817 13677 15315 18411 10903 18353 16048 12123 12522 14532 12432 13714 12900 11750 13261 12581 15978 13199 11439 13070 13042 12568 10331 11076 10631 11701 11812 13069 10794 10679 12613 11070 11510 11520 12448 11275 12367 12801 11448 12642 12998 12068 13861 13742 13116 12954 12-HETE/8-HETE 44321 57511 22129 4545 4201 7509 4480 80968 72977 1580 54044 87 20581 1257 9379 5918 18758 14113 27059 172 13121 7938 25257 598 12679 714 1098 7311 4561 23997 12940 90 1810 7520 11461 419 13665 31990 25461 4244 10389 425214 43351 44693 45134 47037 41717 40351 11-HETE 1538 10560 1125 1325 408 2289 665 14816 3695 462 1293 1362 685 319 1648 1201 94 1666 129 903 112 719 413 547 342 6225 1383 9380 506 117 699 682 2113 133 323 11578 5602 5354 3049 4214 3240 2166 2605 3068 3116 2657 15-HETE 3698 16501 2083 2355 1536 4906 764 26210 6348 2112 2994 320 2958 1185 851 6588 2385 396 1764 241 1520 65 2023 363 1235 1502 244 8783 1255 12628 1317 579 1615 1796 4319 650 1265 16410 5960 5549 5104 4757 4789 4668 5606 4458 5273 5153 3-oxooctadecanoate 8613 21815 13118 11102 9598 10704 9507 11441 9573 10113 8440 9029 8214 11017 16621 9074 8589 11310 6934 11083 8930 32497 11257 11475 8627 17532 3507 8364 8423 22130 8605 12889 26096 40609 20475 8847 8584 7660 14322 7130 9296 9602 11926 11541 11616 10734 10121 10526 2-aminooctanoate 755 8100 1790 3010 12983 2306 8602 30229 743 8793 1052 881 24586 811 9578 37429 16685 2253 29155 2466 1860 1803 18757 70144 10961 1279 4835 23624 932 19447 9193 7778 5707 10426 9624 17390 9-cis-retinoic acid 12734 6177 11026 13909 136834 12584 81681 13554 11447 11364 10109 11137 18859 13225 11369 10184 189274 9733 13841 9440 8591 8768 135439 8110 32305 11307 14355 7915 13569 13415 15178 10910 10222 9844 10048 8459 10310 10851 10936 8799 8752 9092 14495 14975 16157 15368 14616 13868 chenodeoxycholate 38 8379 962 718 27687 185 36 222 1411 50 3259 445 571 36 72 2202 84 35 95 83 112 126 98 178 deoxycholate 971 24350 5482 1481 1867 40018 1128 8392 159 6818 34141 5145 10921 40 39 3075 19976 237 18050 680 15131 129 609 5240 73 6784 538 11115 943 2049 2475 3251 6804 342 3675 4502 5169 4901 971 6817 6605 6687 6291 6435 6532 cholate 2218 183620 11225 1622 3569 28511 4184 3136 3657 5139 3594 7911 2037 18037 2375 6038 1226 2272 6655 5744 4031 4571 11134 20203 52555 7638 1035 3566 17777 6359 4344 1436 3109 2007 2896 2490 3448 2038 2255 1792 906 1263 8303 7527 8423 8246 7840 7330 glycocholate 10232 133673 56310 5361 1286 26165 398 16442 227 184 180 17514 12219 3866 7441 1164 103439 47 2790 797 166 1443 4774 2085 146 99 4120 4064 4382 6927 213 923 4760 8099 7959 8188 8314 7270 7938 glycochenodeoxycholate 590 41647 69566 4800 4988 170872 2652 32557 100 276 5550 576 9352 40918 39246 5974 19721 164102 103 26438 1022 56 176 6151 19465 16778 5048 134 546 51 3274 17020 21011 17075 18321 1794 5296 16260 12912 12130 13161 13263 13080 12672 glycodeoxycholate 40858 61192 1570 2574 125332 1319 62864 1597 7972 517 9882 12672 10906 3857 10997 136891 22443 3421 44 41166 16839 6376 256 615 376 19090 3005 9309 3914 611 1537 6099 15404 15096 14002 13122 11970 12618 glycoursodeoxycholate 5945 3545 100 207 15690 129 2407 45 1427 6561 24982 853 96 2427 140 46 496 47 696 824 736 507 566 653 salicylate 2304 1937 2324 2177 4846 28970 1843 1650 1705 1621 1970 1787 1618 1796 16383 9164 1727 1831 1644 1548 1578 3255 1924 1573 1649 1608 1504 1513 1550 2045 1407 1419 1785 1580 1661 1746 1853 1766 1924 1509 1731 1675 2161 2230 2248 2219 2218 2281 4-hydroxystyrene 7011 7858 20385 1152 100495 2564 23414 824 1980 2079 761 2532 5997 13582 18563 22065 16223 12281 1766 52213 718 155873 670 202429 137149 9438 798 23181 3456 42731 8373 10212 33581 5632 102598 23969 23660 26856 21374 29544 29256 oxypurinol 38753 15907 20560 12324 4262 15559 2903 25020 89076 1634 3061 6237 7600 20388 14859 17624 45466 34937 15433 89 54940 16563 30078 8759 5474 2771 1860 35766 18375 28994 6235 4954 9246 27535 14846 198296 26116 87663 53357 16156 13825 21229 285981 279005 295314 300697 290459 294629 mandelate 45 31 11303 10171 65 1771 6374 1450 32 251 155 1176 373 844 2052 1265 1426 7424 95 225 143 322 1069 1180 228 1889 144 6531 24 319 419 2121 1745 417 541 3105 1066 2150 62 92 578 60 2081 1954 2073 2009 1991 1979 phenyllactate 850 539 2023 68 4563 117 1650 36 30 649 16 519 763 1697 218 1300 37 1697 68 1672 1263 2754 8459 8 9412 9 1611 1172 1006 460 2889 80 923 611 2285 689 3234 1670 1780 1715 1773 1591 1830 formylmethionine 468 1941 4721 1451 27 1993 2655 339 219 1705 2467 1484 1983 1539 9729 2114 910 2125 857 812 708 1560 9766 1578 1633 1676 1791 1645 1470 glucose/fructose/galactose 47026 25124 128278 192233 84611 127013 15333 54861 52619 48118 85537 112035 47540 52499 113893 169141 112309 187649 84358 9841 133058 30549 90952 137050 70561 184574 113770 86601 156617 128351 103588 166009 157568 223065 77086 100461 107240 124027 152781 145524 125367 171538 121631 127156 110059 111284 117502 122410 theophylline 3502 2401 349770 1581436 1695 4374 13606 13396 757707 1049554 4263 2574 36641 14488 5590 12015 80800 221947 803580 3112 16495 423991 1038078 296333 113600 2612 4723 207778 75405 949567 175074 167986 235586 190580 183551 197686 ribothymidine 2092 644 1362 157 9686 137 12871 90713 673 168 122 798 429 12519 549 221 100 671 334 1190 1969 191 11344 389 1887 991 4716 3845 10974 4672 3468 3110 2100 3202 3415 phenylacetylglutamine 14840 33018 18182 20098 46127 61223 836 2788 1668 1734 22871 40228 10227 12785 70672 31023 85285 27237 3350 6345 7701 23823 32881 431 12211 21131 2595 9426 7864 19341 17479 9613 5940 13459 1609 13159 10566 18684 7181 6711 1058 16879 15493 17239 16390 16676 16726 16048 hydrochlorothiazide 16130 15243 615 185 675 45 9150 12485 7548 10295 8085 5760 3809 443 165 269 89 2970 2911 1379 33 36 88 27 918 1387 1306 1106 999 863 warfarin 852 989 1199 1142 1115 1256 420 2347 528 259 666 883 840 579 187870 200066 1389 1604 545 830 915 570 786 797 811 2486 813 1058 1320 1645 830 1244 961 794 901 3402 740 958 547 899 1060 725 7139 7030 7148 7249 7471 6765 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Compound m/z RT 15R-15-methyl PGA2 QI01 347.2229 9.72 15S-15-methyl PGD2 QI02 365.2334 8.69 15S-15-methyl PGE1 QI03 367.2491 8.56 15S-15-methyl PGE2 QI04 365.2334 8.42 15R-15-methyl PGF2a QI05 367.2490 8.24 caprate QI14 171.1380 10.90 5-dodecenoate QI17 197.1538 11.60 dodecanoate QI18 199.1695 12.48 myristoleate QI20 225.1855 12.86 myristate QI21 227.2011 13.85 pentadecanoate QI23 241.2169 14.44 palmitoleate QI24 253.2170 14.06 palmitate QI25 255.2328 14.96 10-heptadecenoate QI27 267.2329 14.60 heptadecanoate QI28 269.2486 15.45 gamma-linolenate QI31 277.2172 13.72 alpha-linolenate QI32 277.2172 13.61 linoleate QI33 279.2329 14.33 oleate QI34 281.2486 15.09 stearate QI35 283.2643 15.89 10-nonadecenoate QI37 295.2642 15.54 nonadecanoate QI39 297.2798 16.32 eicosapentaenoate QI40 301.2173 13.50 arachidonate QI41 303.2330 14.17 eicosatrienoate QI42 305.2485 14.63 eicosadienoate QI43 307.2642 15.24 eicosenoate QI44 309.2800 15.93 arachidate QI45 311.2957 16.74 docosahexaenoate QI46 327.2330 13.95 docosapentaenoate QI47 329.2485 14.30 adrenate QI48 331.2643 14.90 13-docosenoate QI49 337.3113 16.73 nervonic acid QI71 365.3424 17.62 17-methylstearate TF2 297.2799 16.17 phytanate TF3 311.2956 16.73 3-methyladipate QI64 159.0652 1.33 levulinate QI11 115.0388 0.89 azelate QI59 187.0967 4.54 sebacate QI60 201.1125 6.19 undecanedionate QI19 215.1283 7.20 dodecanedioate QI22 229.1441 8.01 tetradecanedioate QI26 257.1757 9.42 hexadecanedioate QI36 285.2072 10.73 eicosanedioate QI50 341.2698 13.16 3-hydroxyoctanoate QI13 159.1016 5.92 3-hydroxydecanoate QI15 187.1331 8.50 3-hydroxyhexanoate QI16 131.0702 1.56 16-hydroxypalmitate QI29 271.2280 11.15 2-hydroxyhexadecanoate QI30 271.2279 13.77 13-HODE QI07 295.2278 11.61 "9,10-diHOME" QI06 313.2387 10.14 12-HETE/8-HETE QI09 319.2279 12.01 11-HETE QI08 319.2279 11.88 15-HETE QI10 319.2279 11.72 3-oxooctadecanoate QI38 297.2433 14.40 2-aminooctanoate TF1 158.1187 1.46 9-cis-retinoic acid QI72 299.2017 12.76 chenodeoxycholate QI51 391.2854 10.50 deoxycholate QI52 391.2857 10.70 cholate QI53 407.2804 9.12 glycocholate QI57 464.3017 8.13 glycochenodeoxycholate QI54 448.3070 9.23 glycodeoxycholate QI55 448.3070 9.47 glycoursodeoxycholate QI56 448.3069 8.08 salicylate QI58 137.0232 3.09 4-hydroxystyrene TF5 119.0502 2.42 oxypurinol QI67 151.0250 0.71 mandelate QI12 151.0389 1.96 phenyllactate QI69 165.0547 2.42 formylmethionine QI65 176.0377 1.04 glucose/fructose/galactose QI66 179.0552 0.66 theophylline TF4 179.0574 0.95 ribothymidine QI70 257.0776 0.84 phenylacetylglutamine QI68 263.1038 1.37 hydrochlorothiazide QI61 295.9572 1.32 warfarin QI62 307.0978 9.20 METABOLITES_END #END