#METABOLOMICS WORKBENCH araskind_20180625_104429 DATATRACK_ID:1430 STUDY_ID:ST000992 ANALYSIS_ID:AN001618 PROJECT_ID:PR000673 VERSION 1 CREATED_ON June 28, 2018, 12:59 pm #PROJECT PR:PROJECT_TITLE Costa Rica Study PR:PROJECT_TYPE MS analysis PR:PROJECT_SUMMARY Large-scale case-control study of myocardial infarction PR:INSTITUTE University of Alabama at Birmingham PR:DEPARTMENT Epidemiology PR:LABORATORY Aslibekyan, Stella Lab PR:LAST_NAME Aslibekyan PR:FIRST_NAME Stella PR:ADDRESS Birmingham, AL PR:EMAIL stella7@gmail.com PR:PHONE 205-975-9108 #STUDY ST:STUDY_TITLE Metabolomic Markers of Dietary Patterns in the Costa Rica Study ST:STUDY_TYPE MS analysis ST:STUDY_SUMMARY The study will examine associations between dietary patterns and the metabolome ST:STUDY_SUMMARY on a random subset (n=80) of control subjects in a population-based case-control ST:STUDY_SUMMARY study of myocardial infarction in Costa Rican adults. Each sample will undergo ST:STUDY_SUMMARY complementary LC-MS-based approaches, specifically untargeted metabolite ST:STUDY_SUMMARY profiling and targeted lipidomic profiling. Subsequently we will test for ST:STUDY_SUMMARY associations between 1) previously derived dietary patterns and plasma molecular ST:STUDY_SUMMARY features and 2) the top plasma correlates of dietary patterns and metabolic ST:STUDY_SUMMARY syndrome. ST:INSTITUTE University of Michigan ST:DEPARTMENT Biomedical Research Core Facilities ST:LABORATORY Metabolomics core ST:LAST_NAME Kachman ST:FIRST_NAME Maureen ST:ADDRESS 6300 Brehm Tower, 1000 Wall Street, Ann Arbor, MI 48105-5714 ST:EMAIL mkachman@med.umich.edu ST:PHONE (734) 232-8175 ST:NUM_GROUPS 5 ST:TOTAL_SUBJECTS 79 #SUBJECT SU:SUBJECT_TYPE HUMAN SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS SU0012556 S00018999 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012557 S00019000 Gender:Female | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012558 S00019001 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012559 S00019002 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012560 S00019003 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012561 S00019004 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012562 S00019005 Gender:Male | Metabolic syndrome:No | Smoker:Yes Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012563 S00019006 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012564 S00019007 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=Yes; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012565 S00019008 Gender:Male | Metabolic syndrome:No | Smoker:Yes Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012566 S00019009 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012567 S00019010 Gender:Female | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=Yes; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012568 S00019011 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012569 S00019012 Gender:Male | Metabolic syndrome:No | Smoker:Yes Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012570 S00019013 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012571 S00019014 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012572 S00019015 Gender:Male | Metabolic syndrome:No | Smoker:Yes Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012573 S00019016 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012574 S00019017 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012575 S00019018 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012576 S00019019 Gender:Female | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=Yes SUBJECT_SAMPLE_FACTORS SU0012577 S00019020 Gender:Male | Metabolic syndrome:No | Smoker:Yes Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012579 S00019022 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=Yes; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012580 S00019023 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012581 S00019024 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012582 S00019025 Gender:Female | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012583 S00019026 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=NA; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012584 S00019027 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=Yes; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012585 S00019028 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=Yes SUBJECT_SAMPLE_FACTORS SU0012586 S00019029 Gender:Male | Metabolic syndrome:No | Smoker:Yes Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012587 S00019030 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012588 S00019031 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012589 S00019032 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012590 S00019033 Gender:Male | Metabolic syndrome:Yes | Smoker:No Meets HDL cutoffs for MetSyn=Yes; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=Yes; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=Yes SUBJECT_SAMPLE_FACTORS SU0012591 S00019034 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012592 S00019035 Gender:Male | Metabolic syndrome:Yes | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=Yes; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012593 S00019036 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012594 S00019037 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012595 S00019038 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=Yes SUBJECT_SAMPLE_FACTORS SU0012596 S00019039 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012597 S00019040 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=Yes; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012598 S00019041 Gender:Female | Metabolic syndrome:Yes | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=Yes SUBJECT_SAMPLE_FACTORS SU0012599 S00019042 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012600 S00019043 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012601 S00019044 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012602 S00019045 Gender:Male | Metabolic syndrome:No | Smoker:Yes Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012603 S00019046 Gender:Female | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012604 S00019047 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012605 S00019048 Gender:Female | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=Yes; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012606 S00019049 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012607 S00019050 Gender:Male | Metabolic syndrome:No | Smoker:Yes Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012608 S00019051 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012609 S00019052 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012610 S00019053 Gender:Female | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=Yes; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012611 S00019054 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012612 S00019055 Gender:Female | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012613 S00019056 Gender:Female | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012614 S00019057 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012615 S00019058 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012616 S00019059 Gender:Female | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012617 S00019060 Gender:Male | Metabolic syndrome:Yes | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=Yes SUBJECT_SAMPLE_FACTORS SU0012618 S00019061 Gender:Female | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=Yes; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012619 S00019062 Gender:Male | Metabolic syndrome:Yes | Smoker:Yes Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=Yes; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=Yes SUBJECT_SAMPLE_FACTORS SU0012620 S00019063 Gender:Female | Metabolic syndrome:Yes | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=Yes; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=Yes SUBJECT_SAMPLE_FACTORS SU0012621 S00019064 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012622 S00019065 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012623 S00019066 Gender:Female | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=Yes SUBJECT_SAMPLE_FACTORS SU0012624 S00019067 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=Yes; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012625 S00019068 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012626 S00019069 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012627 S00019070 Gender:Female | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=Yes SUBJECT_SAMPLE_FACTORS SU0012628 S00019071 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012629 S00019072 Gender:Male | Metabolic syndrome:No | Smoker:Yes Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012630 S00019073 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012631 S00019074 Gender:Female | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=No; Meets waist cutoffs for MetSyn=Yes SUBJECT_SAMPLE_FACTORS SU0012632 S00019075 Gender:Male | Metabolic syndrome:No | Smoker:Yes Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=No; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012633 S00019076 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012634 S00019077 Gender:Male | Metabolic syndrome:No | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=No; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=No SUBJECT_SAMPLE_FACTORS SU0012635 S00019078 Gender:Female | Metabolic syndrome:Yes | Smoker:No Meets HDL cutoffs for MetSyn=No; Meets blood pressure cutoffs for MetSyn=Yes; Meets glucose cutoffs for MetSyn=Yes; Meets triglyceride cutoffs for MetSyn=Yes; Meets waist cutoffs for MetSyn=Yes #COLLECTION CO:COLLECTION_SUMMARY - CO:SAMPLE_TYPE Blood (plasma) #TREATMENT TR:TREATMENT_SUMMARY - #SAMPLEPREP SP:SAMPLEPREP_SUMMARY - SP:SAMPLEPREP_PROTOCOL_FILENAME Untargeted_metabolomics_analysis.doc #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 6530 CH:COLUMN_NAME Waters Acquity HSS T3 (50 x 2.1mm, 1.8um) CH:METHODS_FILENAME RP_Neg_Untargeted_440_modified.zip #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE Untargeted_metabolomics_analysis.doc AN:ACQUISITION_PARAMETERS_FILE RP_Neg_Untargeted_440_modified.zip #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Agilent 6530 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_RESULTS_FILE ST000992_AN001618_Results.txt UNITS:counts #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS counts MS_METABOLITE_DATA_START Samples S00018999 S00019000 S00019001 S00019002 S00019003 S00019004 S00019005 S00019006 S00019007 S00019008 S00019009 S00019010 S00019011 S00019012 S00019013 S00019014 S00019015 S00019016 S00019017 S00019018 S00019019 S00019020 S00019022 S00019023 S00019024 S00019025 S00019026 S00019027 S00019028 S00019029 S00019030 S00019031 S00019032 S00019033 S00019034 S00019035 S00019036 S00019037 S00019038 S00019039 S00019040 S00019041 S00019042 S00019043 S00019044 S00019045 S00019046 S00019047 S00019048 S00019049 S00019050 S00019051 S00019052 S00019053 S00019054 S00019055 S00019056 S00019057 S00019058 S00019059 S00019060 S00019061 S00019062 S00019063 S00019064 S00019065 S00019066 S00019067 S00019068 S00019069 S00019070 S00019071 S00019072 S00019073 S00019074 S00019075 S00019076 S00019077 S00019078 Factors Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Female | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:Yes Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:Yes Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Female | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:Yes Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:Yes Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Female | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:Yes Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Female | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:Yes Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:Yes | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:Yes | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Female | Metabolic syndrome:Yes | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:Yes Gender:Female | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Female | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:Yes Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Female | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Female | Metabolic syndrome:No | Smoker:No Gender:Female | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Female | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:Yes | Smoker:No Gender:Female | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:Yes | Smoker:Yes Gender:Female | Metabolic syndrome:Yes | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Female | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Female | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:Yes Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Female | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:Yes Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Male | Metabolic syndrome:No | Smoker:No Gender:Female | Metabolic syndrome:Yes | Smoker:No (S)-3-METHYL-2-OXOPENTANOATE (M-H)- 1322468 668214 1740281 1151315 1322796 24101 1136973 1142193 1587926 1090511 1561086 1153511 191765 1118028 1100698 1196837 1562936 76284 146137 1249353 871673 812582 1640941 841767 1347002 882149 961287 1043858 1029415 1511371 949850 1435132 1410695 1490163 1599035 1792722 1582323 1525095 967313 1583904 1264968 1378878 1690223 1324658 1596036 1386811 1076614 1024937 1192646 1665627 617141 1286388 1742060 1106034 1534975 1238331 989691 1993964 100459 1778918 1618916 499769 968508 1192212 1553829 1743581 10617 1660375 1730128 1163811 1088624 1762197 1565804 150051 1080746 1428234 1430611 851826 1200258 1,3,7-TRIMETHYLURIC ACID (M-H)- 21001 81124 26083 10140 13298 13866 25072 19071 81937 15631 29161 44545 29276 18255 31496 11037 50927 53172 8899 45456 21215 20969 10704 7484 24877 16798 29975 42365 35764 14018 8755 49950 6514 15481 45370 19000 27524 75449 7603 6252 8765 10609 13117 13107 18350 30451 14407 28372 21611 24552 6832 19769 17446 63169 28812 50732 10918 22791 7635 2085 29698 17817 53357 28967 13257 20405 23632 44971 16:0 LYSO PC (M+Cl)- 11581 15265 10270 35854 22087 27795 11175 9645 10827 13577 10612 8864 25938 12326 15669 10457 10921 18416 19428 11862 9640 31230 32263 7253 14668 10426 9902 20267 6911 35586 15115 46779 8687 10477 10506 9717 9626 10132 12134 9493 7397 8098 7722 27233 4237 6246 7251 4327 4348 12195 9287 9493 15888 5320 8106 7353 6149 5672 20556 7631 7084 8476 21657 7189 10847 17810 16259 6840 2482 9474 4017 2970 12215 13398 13189 4512 27628 2993 5800 16:0 LYSO PC (M+HCOO)- 265292 350980 239730 937478 529312 633445 216988 227737 242335 325361 211711 191245 666550 258861 354267 216181 238099 449718 454606 230555 202048 716596 728876 163606 281072 205370 162702 381665 111609 768684 249194 185627 136473 162973 203545 193764 182811 218099 261837 216054 161288 210040 200092 168702 126957 160907 203706 119893 111589 246659 168359 236735 327630 121827 219052 182457 189381 161837 554963 196243 176366 204220 106025 148557 42284 66806 357538 27358 43722 31640 67141 46013 40847 222857 44657 81080 609398 65248 100579 1-METHYLXANTHINE (M-H)- 69161 381741 278791 14061 169817 18985 119159 63039 49485 148298 194210 65226 27174 379412 434612 164660 34221 102565 111507 224395 5306 319816 56965 150419 120475 173062 86546 2616 135608 98049 36173 157257 103125 54119 91865 37528 67505 56092 47493 94157 244329 75827 57034 333017 1967 1795 90642 22594 79976 239730 55209 60561 42144 31810 104130 46941 141647 132816 16260 130227 111452 98366 31766 231811 56441 21749 38390 58954 9833 92285 51210 5377 119673 59342 116658 108623 63551 115676 2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)- 431314 795808 901978 672373 348452 307748 756291 598013 405330 617427 508652 265091 397261 391986 6246 863880 601268 605080 475313 311200 664100 380071 443215 478372 445296 381150 599559 343296 466218 867707 749750 650563 590322 790868 492652 578121 522660 705220 509358 450781 934097 335777 419183 357320 206213 7056 381658 483377 792958 734847 431969 527833 520192 422295 929367 201567 300743 586593 628927 667927 421511 8474 636865 570565 555326 674403 597071 305580 1063315 502417 268662 420682 3-(4-HYDROXYPHENYL)LACTATE (M-H)- 80623 140209 149691 96980 56708 73876 86959 86631 86537 81990 152558 51511 72085 161024 106031 111025 119657 78424 135882 145827 70300 77300 99336 58931 90821 102524 135498 59292 62608 114902 99822 109384 112820 213296 86298 136113 133298 106822 134176 113580 82095 129436 139346 101869 92751 82493 70571 59668 62486 98200 52860 102608 105625 109732 135505 158886 71530 155534 101153 91049 147385 39334 43227 50721 164595 169601 59033 95829 86535 124367 100203 127997 102899 126717 92596 81242 125397 46428 65088 3-METHYLXANTHINE (M-H)- -30106 -473693 -274418 -9972 -176494 -24730 -15517 -34728 40061 463719 406165 35316 25545 739118 861869 23572 74860 237419 35994 580104 13804 706543 29967 4590 23811 188241 15390 2107 101948 5442 6835 7867 8904 31772 3480 21977 6131 7746 3677 56293 10286 3258 970 209504 1307 1752 6390 11113 1695 151184 33118 37139 42527 5297 157974 76329 43217 36057 23820 342711 46479 48939 26684 189374 35225 66670 12045 35619 21196 305024 56733 10430 48731 42940 326594 17440 21496 6085 4-ACETAMINOPHEN SULFATE (M-H)- 105321 12294 317316 86667 2646652 421675 6394624 5119865 1221542 4-NITROPHENOL (M-H)- 14116 12976 10470 9158 12737 12497 12636 13380 15343 13815 11720 15215 13440 13346 14869 12611 10269 10111 13271 13615 13127 12463 15363 10221 16277 15672 16241 15439 13895 14908 29007 12999 14804 15931 15863 17443 13479 13041 12228 10980 9736 11481 14629 13562 13103 9306 19006 20432 12528 13188 10669 9655 15672 13763 12156 15215 11999 10866 10617 10958 13767 11878 16451 14499 12401 13483 12545 13763 4-PYRIDOXATE (M-H)- 29761 23117 25232 23153 24771 155136 32447 24561 33484 70875 54545 41815 22735 31810 53383 24834 23716 14373 66139 30615 17510 36062 22702 55666 30650 28776 120507 13477 42982 9535 16479 20207 28952 104655 33240 21713 19994 22092 47044 24823 41646 24879 29654 44122 19754 64087 23773 35422 29145 77307 26719 29903 46372 39817 12964 40260 58369 46758 46117 14330 22700 23274 41052 32004 25041 62805 32804 34951 45338 24181 14160 25013 481673 11410 27572 18452 17915 ADIPIC ACID (M-H)- 19243 32152 22363 16558 16995 26145 24917 26814 22812 19397 23417 22591 33251 24859 9984 23629 37875 20729 34817 22636 16355 11728 17840 17894 19411 15494 26664 17822 7739 11404 15425 16747 12535 23619 13051 19238 15571 24173 51236 19647 14770 13240 19443 12477 13344 13249 14030 11700 16675 14331 22530 20685 17905 26827 28731 11736 19521 15544 28592 24658 9091 6774 16621 24657 56575 23001 20185 23005 23525 24825 26924 25562 18721 31804 16678 17445 BENZOATE (M-H)- 3912 4315 4005 5642 19396 3844 3302 4308 4208 4060 6781 9869 3864 7188 4612 4643 10112 13241 4487 2555 3229 6189 3472 4048 3005 5518 3165 4204 3820 3507 5423 5600 7989 6265 5315 3571 9247 3668 6148 6591 5323 5241 4486 6436 5294 4316 4046 6699 3745 5805 5203 3463 4895 6696 2928 6708 16189 6050 5955 1723 3902 6744 16889 6519 17125 14043 7043 8728 9560 10187 9724 10585 10094 5448 9403 6792 7389 BILIVERDIN (M-H)- 4351 4724 4898 3181 5214 7452 1646 2070 3021 3710 3815 4212 4025 2175 3037 3120 4590 3123 2079 2544 8554 10945 3258 10461 5707 3007 4331 2323 6653 3768 7494 11231 4165 4580 3086 8424 8414 7050 5477 3433 3654 3625 5522 4456 1860 5739 6366 4210 6669 5138 4916 2086 5034 8874 5592 2635 2930 6176 4402 8962 5682 5988 1344 3476 3300 2856 6903 4427 2006 3581 1917 11564 4640 3095 CHOLATE (M+Cl)- 1229 1496 6854 6041 1330 1647 1993 9260 10515 26940 2249 6435 912 909 1911 1495 7305 8443 3201 9993 8582 2756 9291 7347 2375 47967 15099 32469 4075 15266 8153 17496 1729 20032 55993 CIS-7,10,13,16-DOCOSATETRAENOIC ACID (M-H)- 19842 50544 40939 14799 18718 25186 31630 21279 16456 17944 27628 26925 27306 19644 20946 22923 13062 15169 32815 15978 22411 27840 48177 17566 31539 32636 44461 31355 17533 40762 9948 25158 18896 24347 14685 22123 19608 12197 59140 35682 19214 25024 29789 18283 25180 25448 34892 29224 33313 38033 13392 34091 13460 20863 23830 43695 25267 26727 34262 28374 13606 27181 19246 73409 70624 28854 16564 24794 14161 17504 39762 21696 7691 16197 30877 14468 21906 25987 11545 CIS-ACONITATE (M-H)- 346877 427829 393662 455699 385612 375358 490020 350686 540839 564289 396570 530378 524078 497198 437867 361587 406263 511164 464959 429573 677371 375380 432909 431210 382539 397178 289790 400190 388080 350206 380888 435823 383365 483037 361083 313188 406978 401305 323878 295322 331912 338706 321316 425481 457562 329849 415133 439016 405768 467481 404252 319259 427136 364786 537657 334099 386822 466485 393884 368798 5325 391034 443071 341320 490796 449886 333069 480226 287757 CITRULLINE (M-H)- 28906 35027 25510 18614 18789 24508 25026 22755 22221 24409 34549 19812 16847 45307 27744 36277 25804 26580 23872 26365 45613 18781 28245 18627 20496 26027 37274 18729 18901 42746 26665 24692 33187 36704 39791 26383 25436 26544 21872 22523 41581 32995 27956 16611 24960 21771 34246 27414 22502 23161 23381 26242 39282 46334 45221 37616 21949 31927 26339 46173 18549 22857 17751 36062 30048 27305 32978 29418 51537 26469 24135 29421 24143 23870 41091 16144 35393 CORTISOL (M+Cl)- 21515 47486 18570 10858 12885 34800 24418 32084 15378 44186 47203 33259 35196 40585 23630 36848 34857 37782 58960 38316 29791 9484 22795 21132 24708 37979 31983 25174 22957 52453 21250 51596 30201 36384 46818 66031 39632 38887 39277 30119 26229 36344 49606 40810 39744 27391 30121 22218 27445 17461 8502 31121 84687 29499 52429 84212 25348 55335 54152 37668 26214 16296 32519 61757 38894 25802 53344 47476 41969 43432 45258 44159 15405 17470 45904 18281 40033 CORTISOL (M+HCOO)- 90127 195597 86422 50231 53183 147725 100812 127447 63053 163539 166647 119603 132079 146374 85637 117971 130519 137169 205363 139082 113891 36847 81118 86436 93742 145610 121331 94250 97164 187991 81705 184514 106740 127478 163188 235350 144627 142654 127996 107375 100521 131520 178400 147908 143524 97699 108226 79890 100342 69702 33495 120966 309492 105251 170021 291878 88379 181566 179240 4811 126500 87489 56719 112120 201557 132955 91563 174558 163172 138549 147241 149356 150329 56771 64987 176753 20390 77164 165369 CORTISONE (M+Cl)- 11046 13739 12074 8351 8430 15342 15821 13422 11297 19620 14775 11619 13354 12651 8115 9381 12707 13937 13765 12096 11715 5744 8600 9091 8241 13687 13776 9895 6165 15024 9282 8342 11055 12675 15001 12230 17494 14486 21174 15888 15164 16466 15608 14470 17973 14654 11043 10056 9771 14173 4699 12331 19291 8409 16001 21192 7738 15945 21230 15185 6034 7820 9436 11703 14701 8736 8893 13895 10356 9512 12402 15747 7928 10280 16940 10522 14548 CORTISONE (M+HCOO)- 20015 25367 23898 16809 17789 27237 30991 26268 22895 38629 29859 22626 23690 28062 17974 21493 27966 28493 26921 27240 26107 11931 19061 19991 20582 30903 29648 23440 13973 34656 20590 20015 24791 27599 32643 27588 37501 29692 34139 29674 27211 26653 24155 23308 25764 24204 17298 16991 17190 27194 8716 23748 37098 17416 28625 40179 19038 33373 39970 1490 30623 14698 17017 23304 22879 30597 19047 18378 29535 21838 19805 25549 31457 18490 21895 35447 2571 21771 30096 DEHYDROASCORBATE (M-H)- 171126 194752 183615 184162 158565 248953 166695 253922 209210 314191 229741 180260 230162 274505 203589 427055 225532 229665 267998 295650 234521 222181 194617 243346 242807 255333 299765 259047 254899 325391 214133 283159 290204 215952 183828 250463 267811 216451 293452 383907 449382 293246 371788 421272 266290 282262 320467 508035 270698 278508 326614 463368 435519 349802 318406 399467 449815 416351 464949 439699 490003 340972 521382 468565 DEOXYCHOLIC ACID (M+Cl)- 2777 1666 1321 3720 2494 3090 2022 4157 3163 15413 8669 10425 4126 5523 1535 3320 1355 1124 1182 1616 2595 3175 1607 967 6016 2164 7007 3641 3474 3154 1656 4650 14058 5639 2480 2164 4543 21344 1938 4952 4624 4791 6224 1182 2852 1372 3176 2928 1543 11510 1879 2201 1861 3997 36192 EPIBRASSINOLIDE [ISTD] (M+HCOO)- 5161202 4886114 4074606 3377571 3843024 4825854 4709645 5004470 4781465 5642294 5485180 4797405 5156216 5475433 5339337 5367262 5425282 4287644 5268553 5705080 5392339 4230852 5307512 4496601 5228967 5132073 5394490 4138067 2320251 5255762 4315493 5162536 5476666 5423057 5617954 5589618 5910355 6332532 6201789 5571978 6858037 5273810 5394195 5583787 5822198 5948485 5564273 4498865 4188779 6377239 3881610 5527605 5576668 5760359 5481546 5809249 3962780 6052809 6048302 4945870 5018298 4397129 3840992 4882459 5052262 4891559 4081784 4975017 5009833 4943585 5551275 5412789 5018794 4926676 5438575 5040547 4859737 4882890 5273535 GIBBERELLIC ACID [ISTD] (2M-H)- 257337 228292 161085 130812 139560 237562 245227 254332 234157 291833 265367 222857 267965 263442 288280 274897 247342 202653 242743 305781 293047 159743 292309 185639 266843 253796 295671 206384 64068 273928 202017 326397 317735 296410 344109 332603 304471 375648 320831 254137 296319 331397 234176 238267 230337 245842 230092 148428 136787 296210 144320 267769 296687 250316 256950 291823 152681 309450 364576 240236 296234 198893 175910 287402 310004 287208 258035 292877 300332 277773 326977 356837 311399 350106 343515 343396 313609 306028 340745 GIBBERELLIC ACID [ISTD] (M-H)- 1933207 1830777 1567610 1430028 1475417 1825948 1865597 1903270 1815648 2006336 1944827 1816325 1946077 1938132 2012769 1982604 1908915 1718652 1904501 2103009 2051223 1595945 2006023 1667713 1942178 1891179 2047445 1742260 1025049 1937488 1665057 2054478 2009156 1967913 2098417 2124337 2058443 2308476 2194570 2023891 2183797 2327437 1990781 2025149 1991293 2038582 1962196 1611700 1533191 2081594 1530137 2005751 2105121 1967160 1992966 2094080 1508884 2071828 2165287 1809256 2014396 1663014 1578580 1995573 2053317 1965790 1758579 1969936 1955934 1881294 2075239 2148733 2037271 2072360 2112907 2115993 2040099 2052612 2121501 GLUTARATE (M-H)- 9351 5324 59092 10678 5589 27499 7395 9300 31250 34756 8659 10293 7156 3819 13692 6348 8435 12593 8275 36484 16828 13834 24568 9089 10990 8636 8611 14379 7851 53295 10203 10572 7167 56853 11285 19513 4820 12391 10434 GLYCOCHOLATE (M-H)- 43628 169626 4871 4384 2065 12446 11405 14578 38466 31327 7310 7631 67686 195915 39565 40544 15576 17490 92331 80992 6410 4359 7217 10633 4799 4233 6512 13967 55709 16737 10464 896204 19187 14061 8890 84109 17495 56621 12297 73465 15912 70416 39482 18417 293719 11020 14809 80959 303113 48268 20225 4932 12612 15613 58563 5235 79555 29080 10660 7530 59029 156339 7907 80665 17883 7799 GLYCOLITHOCHOLATE (M-H)- 6953 1162 2160 1777 1570 5562 1221 1811 1288 1668 2882 1449 3389 4312 4739 2422 2533 1671 1435 1498 2266 5798 3507 1513 3801 5466 5022 8577 3093 3015 3660 2605 2521 3933 4849 6596 2653 2824 2993 24489 4069 6829 9675 3887 2074 8120 17172 1527 3109 3671 3147 7969 GULONO-1,4-LACTONE (M-H)- 41136 46765 41630 27213 17216 53976 22078 50132 30317 30906 53579 1024 24557 55986 11718 33292 20946 1054 61230 20960 15670 13320 28131 1007 32555 38732 27207 27839 14297 46189 28883 26967 43440 33723 30025 37665 26803 32104 29283 28655 34561 40743 27332 28288 32183 32306 28589 27635 20566 16117 4893 12689 33965 49790 40720 38386 22016 29879 14026 34491 48740 15377 20011 21236 54732 22334 31702 58400 38016 28458 65441 60369 29965 40366 38110 9022 56570 39850 60049 HIPPURATE (M-H)- 379730 1887540 526679 165020 77629 318513 298150 764034 669042 539536 655332 69177 46855 2853203 404699 2135984 586340 791116 582420 594347 745687 100006 1470141 886719 781484 647130 1040066 93425 191755 404766 411877 268493 862539 1843111 238771 470325 748627 553887 540789 454335 748631 784042 281091 736841 561615 474766 139416 371123 406050 387168 122982 289773 954554 2491948 611760 521335 368153 715249 334551 294532 835377 542203 867485 540237 497952 804304 811852 1184019 525765 937932 363984 158842 307028 271825 65282 1167839 142482 328707 HYODEOXYCHOLATE (M-H)- 1075597 426345 417359 446404 100323 422475 1067082 710174 736223 1189011 724888 784283 385286 1122572 588623 764126 605380 1123425 309090 795300 755223 510093 523705 764726 714510 461640 463086 771683 279111 207001 890017 698439 785358 776753 793109 789599 787587 604921 454394 1050726 244424 420711 197484 787108 526333 215903 227725 537518 511521 1240593 1974151 3150414 1785962 621930 539043 913754 689373 667016 197366 536190 190658 906515 958442 640703 415163 588497 196197 443737 678762 680284 569235 767074 544610 244463 1206212 222959 419596 1189966 256695 INOSINE (M-H)- 58507 52392 3139 5532 3890 4089 9680 13378 14988 11445 18376 6677 80034 63328 33377 11119 3007 1354 15088 69958 22727 5762 28033 2525 15989 28760 61739 12120 20112 3350 145296 34683 26698 186570 46734 8251 11844 5482 68754 21926 291821 9852 414574 13536 93774 24434 92350 INOSINE 5'-DIPHOSPHATE (M-H)- 62739 55023 52076 51152 58037 60216 52120 55252 56045 67281 55238 62144 63545 43014 58099 50923 65307 57691 59799 51681 51226 49407 40619 25841 48432 66132 44953 51283 36133 41005 52434 35969 57378 57407 55239 56699 30376 35478 49610 45943 44790 49402 52269 66598 72426 58940 43669 53075 49174 8592 47523 40833 45630 52628 50362 37476 48995 51065 48021 58888 18272 61314 32984 67808 53762 52363 42825 56795 ISOCITRATE (M-H)- 6644654 5755271 6889676 5069926 5773592 6617681 8203841 8205338 7661923 6437713 8285298 6240925 7286089 7277161 7575299 6702346 5329658 6975168 7296919 6065305 8096677 4540311 8938149 6654908 7003370 7748952 8160750 6253321 156839 5409056 5477609 7079113 6683791 6029202 6452291 7318637 7373281 7579827 7809350 6723152 6875096 7224599 8008928 6537237 5665992 6629525 6897493 6059188 7193031 8607873 5065298 8346433 6863758 7047807 7029541 7730544 6442044 5466832 8036499 6424237 7772945 6287656 6381691 7369424 8010341 7955889 7831427 6294156 6357728 7776769 5091713 7823824 5968016 7435653 8235201 5578918 6506145 6043047 7296215 ISOLEUCINE (M-H)- 191285 98316 182894 75247 90597 137671 172608 145563 162360 257949 244360 90085 74919 225853 120871 97890 183148 247674 127927 118212 236523 182517 142014 180310 121455 215934 147097 211860 284747 150187 157806 245191 159997 156973 316220 107442 234007 237027 218218 182146 184980 227824 135132 57951 195556 269919 155827 185202 288565 156680 179970 162784 143700 157816 70187 218542 151247 185511 232456 114930 243287 203438 152778 258619 191636 190672 164253 186460 212007 143572 217459 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 47188 39330 40203 48247 81613 36052 46460 35379 50630 112842 11554 53708 58254 51971 142064 24137 51891 32816 55766 75741 28737 78136 76583 32524 29388 46587 52069 73542 45960 32682 70537 42001 81169 62892 29877 53162 45843 38501 53466 39787 97404 81628 48327 31987 51057 44002 47506 56260 50519 50331 59502 57852 70499 30419 71892 57627 59987 80762 36896 44756 72017 23699 37081 51154 55514 36191 25279 56840 39279 58860 73721 89901 36141 43692 162821 32714 63942 17788 LEUCINE (M-H)- 191472 98413 183073 90686 137806 172777 145706 162519 258202 244599 90173 73547 222583 120989 84620 183327 247916 128052 118327 236755 182696 142153 180487 121574 216145 147241 212067 257083 148255 157960 245431 307095 157126 132460 308761 78003 234236 237259 218431 182324 185161 228047 128873 58482 197361 272412 155980 185383 288847 156833 378846 110299 143840 137397 70255 218753 151392 185689 232678 115040 243523 88204 152934 258908 191868 190928 164500 186776 209083 143881 217983 L-HISTIDINE (M-H)- 69933 55713 72810 52961 64165 56223 74520 58228 71785 87987 59150 45841 76970 86978 73806 45164 72172 76729 83757 63624 75827 70557 74837 76034 75496 46720 38418 77842 57016 67613 82219 80913 83316 75018 76028 71875 71659 80809 85401 81726 81040 89520 79113 88009 71833 72384 68791 39880 74798 89041 77417 83837 90377 65165 103167 57741 87711 110491 51445 57744 58538 98163 100533 52785 85043 82694 92318 85081 72751 67441 72170 80308 66932 80534 LINOLEATE (M-H)- 520750 795553 414523 455484 602371 450710 861250 394618 427222 661257 612236 797796 547685 465602 252841 456660 388181 300229 629090 514372 632721 647445 710141 463516 742886 967977 1069369 516817 454224 453895 212448 826667 401221 595667 583690 591988 642938 269401 1123059 605807 441936 513619 553941 385414 440530 749340 569803 472715 622481 933247 507223 671771 477683 362318 667438 914042 613320 529692 571474 595442 469251 774898 555076 1316409 1342721 632494 596751 539231 366295 300763 690395 785291 249586 527137 1235156 418890 889676 480942 514316 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- 98625 88418 75407 60805 66818 92597 92037 91857 92186 95576 95910 82540 95236 101625 98856 94563 97050 77394 91224 104089 97815 78174 94804 79744 94869 93184 98582 73495 47919 96529 83061 94531 95977 95956 101640 106807 100311 106309 97800 89771 103214 106919 92532 95026 100617 96147 90973 75300 74167 96682 66447 97832 98795 103138 98212 95391 77690 104998 107490 99998 101296 83273 75688 89169 98482 98916 80603 95356 104711 99202 93429 107445 102180 99846 102641 108547 99546 97279 103572 MALATE (M-H)- 206645 190265 125252 140658 198635 241492 214223 101891 157093 264727 224029 207752 110052 116274 185572 165176 222319 197281 183058 156048 162558 214244 85865 214168 196987 129015 162630 59072 98526 162305 166517 205613 75953 175451 229115 150644 157524 174314 237102 122145 171759 92940 184773 156104 148943 81220 87651 83402 111600 182267 157826 354338 107966 112708 167115 279553 97303 115426 137778 164288 242467 247872 96512 177529 220668 171023 190724 189231 102986 100777 204911 368144 162570 100267 MANDELIC ACID (M-H)- 7581 7687 6289 5661 2668 4449 4587 6827 3824 2567 9795 11916 5050 44136 4642 5543 9154 16377 22902 54330 11274 3615 2650 8948 6664 4551 4464 17089 3095 7349 5487 11066 3399 29047 7114 5940 4225 9167 7594 5664 5045 5522 92948 46987 6469 5116 7555 7118 7661 13561 5953 4281 12213 5627 29958 5078 42909 4047 5933 19082 9311 6194 6426 5784 17522 10376 11381 8718 3992 10945 15322 3664 8939 METHYL BETA-D-GALACTOSIDE (M+Cl)- 18895 21970 23316 34005 46456 51499 18401 26482 25198 23707 49681 57825 48469 3553 6090 19073 5728 8231 18466 9021 11850 13586 14581 7902 33476 24582 43269 48752 74074 96458 197795 113567 126136 4915 72174 187226 185185 108278 220333 177872 174238 188533 184925 170806 216879 179497 170016 435931 208267 53868 192583 222139 290455 176558 172119 300853 329632 50733 108553 118794 29811 148598 13011 38211 27831 54905 27533 18761 9929 14028 20504 36663 31128 25610 13508 30058 18393 20510 METHYLMALONATE (M-H)- 50427 7251 63231 48877 59675 129903 85985 70165 70873 72126 101698 65782 210820 93713 19997 10647 46180 115220 150110 16849 29509 47588 68945 55586 56155 68813 74244 50602 48688 67497 44127 65610 8954 69825 71621 69164 59669 77417 88153 57312 12877 83743 60977 46775 13409 11082 58576 53355 54374 -49732 -42614 -95094 -259292 66999 10911 64761 58838 67867 129483 75268 75290 47057 60979 50331 76881 72772 144167 64713 74230 98098 93079 81504 101833 239458 108566 144238 45484 203890 707972 N-ACETYL-D-GLUCOSAMINE (M+Cl)- 28009 15929 25390 17529 15279 27869 36165 41920 19875 36935 23325 21003 23290 9994 21399 14972 15778 16281 19572 38411 14071 16270 20908 8210 14591 19082 N-ACETYL-L-ALANINE (M-H)- 64382 148471 119879 69116 62850 116741 85774 81480 107854 140703 133855 81821 90486 149466 114454 111200 112071 88601 117523 83750 113169 81707 104802 95653 117105 103764 84390 87188 50134 73713 77382 56717 102104 163619 79164 84825 105147 106086 108118 109814 115624 119663 112514 88542 100305 108499 125698 78669 97808 103745 63913 85791 107669 118222 106433 105341 89158 78059 104127 73204 127522 51802 78301 62522 85119 81201 94076 109477 123279 128912 98724 102886 124833 65700 81303 87573 54477 111742 ORNITHINE (M-H)- 22692 20127 17571 12798 14614 19540 17230 15023 15216 22868 10824 18183 26984 16165 13529 15361 18392 19679 17946 26261 11318 14222 12840 10809 19635 15658 12799 13649 17035 15646 14989 15405 18923 22063 13198 1955 15465 14539 14118 20904 16394 14813 1598 14793 9632 11166 16871 11825 11556 15597 14364 20921 19394 19109 19373 13265 15886 15850 10744 2328 9067 10089 1466 13794 16997 19431 14772 14644 22696 18024 12852 18468 13798 15769 19914 9479 17311 PALMITATE (M-H)- 218960 977374 312739 193651 211730 255802 416890 169743 288948 368101 352482 270310 280566 159898 133364 274614 180801 116596 218176 258186 192349 310807 481032 147261 384197 388074 491642 505328 191543 351034 79947 373386 142693 220445 247550 366447 242071 85110 537100 262327 187977 243574 195141 124780 214735 240124 258891 178948 205896 413720 164316 228732 142948 130681 328209 444929 413834 191407 256961 163963 159880 280419 217942 658561 544670 265178 148639 219184 134485 98978 317880 266413 115113 180925 544192 129169 450542 229167 156752 PANTOTHENATE (M-H)- 25440 20841 18710 21584 15324 53052 13484 10827 19897 31755 27700 26164 23339 13924 22963 19494 23415 9541 18527 14998 12118 15649 16582 10325 26071 20180 25024 15752 11434 103657 16422 15947 13672 21611 21844 28142 10579 16228 18526 18894 14704 17237 21683 18515 13286 13244 20662 17787 19407 16813 9954 13018 15302 29067 19714 51372 34559 16371 13898 27624 13826 9949 13442 18432 22172 21287 14017 36579 20014 17493 26144 18822 12774 18314 16271 13931 14121 16271 21937 PHENYLALANINE (M-H)- 572458 542175 527611 434960 365855 454573 444678 514771 559981 546639 598629 401805 491630 647637 438663 636794 515461 417014 688139 654508 444445 535777 595868 494685 566928 468101 651320 398062 360736 554283 399610 653801 597718 1211210 577904 658477 569121 642252 678236 619754 764612 791533 428279 557583 586257 645184 500776 489681 466944 663154 341780 572947 663500 454748 813069 692453 509501 896922 583184 885511 741796 285038 470943 464919 741519 638408 412645 589843 658343 665494 617007 726082 596875 768627 661923 608179 843713 434105 848776 PURINE (M-H)- 187218 316522 210256 98909 116347 96929 93810 141411 44722 137571 102660 88256 17288 152774 18116 44903 66202 53221 56753 109678 103146 67567 96156 97560 95770 50672 36982 76613 104742 76330 98435 3215 34534 22273 10204 28955 12455 62237 102902 22409 19688 88052 98534 96635 82837 23228 25343 31298 101240 106289 68611 16981 96323 123486 87460 57892 SALICYLATE (M-H)- 26757 29612 11596 178516 90039 49997 15395 21117 29152 22433 2534297 20296 22256 46025 8964 5204722 13821 51988 32868 61056 423708 84467 23377 18034 77998 25097 221501 7880 11133 31392 53598 35148 26786 19480 29922 23953 29281 45003 44768 37857 26451 122976 49748 29437 25687 25974 83229 130158 18500 43443 19076 28154 174200 28322 55815 103665 104992 19447 86232 11950 422687 16541 35671 5193319 83997 31678 12073819 42502 15814 1533530 36607 21465 124589 958521 27492 11041 18001 13814 143698 SEBACIC ACID (M-H)- 16608 47631 15552 19859 15715 26314 32613 23039 26839 36944 33250 21885 29986 31279 15278 23032 19195 18034 24480 38161 19513 21233 24750 22120 21557 35838 33381 19656 13392 23038 20786 28683 21351 25951 26797 25724 29580 36400 39115 39821 42521 33314 32693 26243 44881 44684 31061 33153 32373 39666 25158 26613 34630 33831 37937 39602 30330 76842 20097 34969 32451 22403 23774 18031 25751 30026 18193 29887 30643 22732 25752 44553 17853 41714 29033 23578 35206 17885 18465 STEARATE (M-H)- 114717 249789 164408 134460 188050 145443 240375 122326 116996 133295 201943 184476 155657 146265 99891 220766 114361 80236 144356 141118 161286 155372 304283 142030 202843 155120 494800 211355 114667 1018909 104832 136055 103294 103945 214334 157879 191222 105857 234447 156302 159137 139726 145538 66727 74907 143090 183882 173725 161495 293525 113673 119794 175698 106843 205146 287381 159802 127405 153871 238603 119870 142742 129117 323490 189211 94506 92289 117701 102632 100747 335852 135151 103605 120764 188292 90037 397422 96109 111419 SUBERIC ACID (M-H)- 17910 20617 16775 16633 18771 92848 26686 21628 24071 26646 24033 20542 56886 32248 19852 23446 33862 37936 49376 35022 22124 19491 20790 20566 18763 23641 24776 18422 13494 21319 20876 22642 20470 25411 23882 21149 22018 32125 33192 30052 35509 32017 24032 27621 24205 30785 26269 28961 31553 41561 44631 27641 37451 24065 27841 38180 24855 45320 45327 29011 25957 21133 23123 19340 22876 24838 50639 20477 24271 22319 25818 41782 21276 44572 25114 29409 29103 15754 25410 THEOPHYLLINE (M-H)- 474966 868639 436917 182103 490295 499193 389102 384067 460593 396140 821033 403207 466395 573775 639497 251843 495315 242254 269328 639388 36663 856926 167375 716589 350473 442912 279635 25250 229097 601870 321165 504564 489981 28544 445148 261220 258169 716503 201477 533121 635386 442527 449017 1158635 295352 83347 262055 222246 283213 354891 300462 347986 546264 216862 542436 454212 533949 429259 170834 218631 518103 676833 324835 390238 188122 227958 150336 148752 16497 322403 204316 296080 316742 272098 253550 234102 381669 TRYPTOPHAN (M-H)- 844541 536682 801775 668176 478574 687495 608427 653320 802038 856929 852302 552581 678844 960569 841159 719481 841960 485240 544746 928056 599999 578682 779925 599761 752321 656134 711539 438513 360879 844615 749346 812198 814342 967349 942411 1234806 860318 862671 767223 860234 885122 877192 733499 863260 791242 618675 684914 534231 508892 765261 422939 828309 1075945 917146 1113391 676549 779057 1010376 757156 1222639 1082327 413227 643468 536687 823079 903167 527119 754321 1012947 916191 631082 968944 924743 689382 592610 650765 768840 584851 707672 TYROSINE (M-H)- 233617 245839 233377 233660 152772 204502 219009 171412 281470 199230 201078 181842 243810 183863 252386 231712 185629 303798 205332 194651 199649 211554 253633 214787 212802 140186 240240 165504 176799 237498 258129 391169 266728 333837 191639 283725 384253 184015 212863 323254 199869 261255 213027 216154 264089 185852 215190 270469 144070 233397 266175 218930 299860 240191 329867 320852 281862 290745 247665 123655 208814 213124 266340 239901 246382 262272 174611 258453 243432 181377 243189 271235 215603 248412 175716 234858 URIDINE (M+Cl)- 1084276 739189 831149 904986 673482 779617 975385 655892 976911 669621 958420 762937 596805 756824 1114734 931874 1007743 571473 761711 1078299 537254 703831 1300793 848575 829398 931523 879008 570847 631097 1251950 813234 1046309 997665 1419351 962113 1405085 1240286 1223918 1057157 940769 1049226 1277018 783308 959138 932086 1008533 1076994 718860 689286 978469 354139 1047945 1479511 769873 1120758 1532846 1017449 1331781 913823 1080123 1261305 695857 543129 1182544 1111651 1433274 584316 1301948 1187877 932092 1011155 957723 909797 722388 1038185 501992 604184 860237 1048108 URIDINE (M-H)- 140348 108334 119089 159009 110939 130515 135632 102301 128162 95636 126506 104908 96990 108897 164274 142821 130171 90165 120704 173249 94373 116673 172508 122511 111692 124645 114050 84864 112325 158732 119978 121969 126486 172417 127940 167699 159986 154549 139883 155493 148230 195291 145531 174710 137068 152581 173084 133084 134338 112320 54542 137818 183389 141027 141748 239560 157087 186528 129061 139293 175276 111477 80664 149516 196799 92794 189767 149556 125303 139886 126726 120776 98347 119847 79457 66962 112545 127436 URSODIOL (M+HCOO)- 14375 12828 20900 2718 2041 18621 56832 33042 9380 2873 15949 20054 44383 3394 10697 204060 3253 97382 323911 50921 73367 3701 2656 32346 16520 9714 3577 6246 17370 29223 14158 143563 7895 63751 43304 8101 230444 61472 33249 16954 16123 26027 6529 98963 7488 60363 7392 17496 4255 2118 7349 942393 11541 17099 5586 4832 104896 4724 5465 105339 4916 32893 7764 126727 51300 5580 69248 7686 10910 41624 20919 6160 210610 440857 1157 5640 URSODIOL (M-H)- 63807 53631 39997 71341 74928 61041 62537 76627 76752 45044 168790 69008 90926 127974 51535 69581 81558 57251 62008 77787 95199 45821 170795 64071 47582 83297 78634 73577 77772 245227 81493 53321 77422 168074 46902 92141 52028 88694 94777 110894 43016 68202 46496 84708 71589 81289 51455 281897 82342 55891 49417 45032 74967 XANTHINE (M-H)- 40383 49458 64048 45914 68477 44442 47421 33681 57990 51161 71135 65298 108471 44814 51354 31124 32393 32976 68189 92553 26803 77774 84339 34751 42162 43181 68346 35017 63455 50593 16321 39200 33433 75133 35621 92084 50620 39350 63539 46514 48437 64699 25272 50345 41377 46437 46370 50225 47605 45900 14040 41104 112155 38901 57452 133336 48962 76846 63566 66310 112952 27985 34202 42766 66022 59289 24811 35719 74598 38209 80294 51727 52536 45580 35617 39069 73742 52004 73513 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name quantified m/z retention index PubChem ID KEGG ID other_id other_id_type id_confidence ri_type inchi_key (S)-3-METHYL-2-OXOPENTANOATE (M-H)- 130.0633 4.2638597 47 2A Time, min JVQYSWDUAOAHFM-UHFFFAOYSA-N 1,3,7-TRIMETHYLURIC ACID (M-H)- 210.0745 4.9923244 79437 2A Time, min BYXCFUMGEBZDDI-UHFFFAOYSA-N 16:0 LYSO PC (M+Cl)- 495.3335 22.26098 460602 2A Time, min ASWBNKHCZGQVJV-HSZRJFAPSA-N 16:0 LYSO PC (M+HCOO)- 495.332 22.246284 460602 2A Time, min ASWBNKHCZGQVJV-HSZRJFAPSA-N 1-METHYLXANTHINE (M-H)- 166.0496 2.6050477 80220 2A Time, min MVOYJPOZRLFTCP-UHFFFAOYSA-N 2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)- 118.0631 3.4712875 853180 2A Time, min NGEWQZIDQIYUNV-BYPYZUCNSA-N 3-(4-HYDROXYPHENYL)LACTATE (M-H)- 182.0577 3.8236327 9378 2A Time, min JVGVDSSUAVXRDY-UHFFFAOYSA-N 3-METHYLXANTHINE (M-H)- 166.0486 2.4781027 70639 2A Time, min GMSNIKWWOQHZGF-UHFFFAOYSA-N 4-ACETAMINOPHEN SULFATE (M-H)- 231.0195 2.4139066 83939 2A Time, min IGTYILLPRJOVFY-UHFFFAOYSA-N 4-NITROPHENOL (M-H)- 139.0264 7.0639806 980 2A Time, min BTJIUGUIPKRLHP-UHFFFAOYSA-N 4-PYRIDOXATE (M-H)- 183.0524 1.9090635 6723 2A Time, min HXACOUQIXZGNBF-UHFFFAOYSA-N ADIPIC ACID (M-H)- 146.0579 3.5439496 196 2A Time, min WNLRTRBMVRJNCN-UHFFFAOYSA-N BENZOATE (M-H)- 122.0368 4.977423 243 2A Time, min WPYMKLBDIGXBTP-UHFFFAOYSA-N BILIVERDIN (M-H)- 582.2485 18.550594 5280353 2A Time, min RCNSAJSGRJSBKK-NSQVQWHSSA-N CHOLATE (M+Cl)- 408.2862 20.35182 221493 2A Time, min BHQCQFFYRZLCQQ-OELDTZBJSA-N CIS-7,10,13,16-DOCOSATETRAENOIC ACID (M-H)- 332.271 22.993395 5497181 2A Time, min TWSWSIQAPQLDBP-DOFZRALJSA-N CIS-ACONITATE (M-H)- 174.0167 1.1732172 643757 2A Time, min GTZCVFVGUGFEME-IWQZZHSRSA-N CITRULLINE (M-H)- 175.0957 0.66541433 9750 2A Time, min RHGKLRLOHDJJDR-BYPYZUCNSA-N CORTISOL (M+Cl)- 362.2093 13.821042 5754 2A Time, min JYGXADMDTFJGBT-VWUMJDOOSA-N CORTISOL (M+HCOO)- 362.2093 13.820266 5754 2A Time, min JYGXADMDTFJGBT-VWUMJDOOSA-N CORTISONE (M+Cl)- 360.1931 13.400652 222786 2A Time, min MFYSYFVPBJMHGN-ZPOLXVRWSA-N CORTISONE (M+HCOO)- 360.1927 13.402713 222786 2A Time, min MFYSYFVPBJMHGN-ZPOLXVRWSA-N DEHYDROASCORBATE (M-H)- 174.0174 0.79387915 210328 2A Time, min SBJKKFFYIZUCET-DUZGATOHSA-N DEOXYCHOLIC ACID (M+Cl)- 392.2934 21.720922 222528 2A Time, min KXGVEGMKQFWNSR-LLQZFEROSA-N EPIBRASSINOLIDE [ISTD] (M+HCOO)- 480.346 19.832636 3239 2A Time, min IXVMHGVQKLDRKH-UHFFFAOYSA-N GIBBERELLIC ACID [ISTD] (2M-H)- 346.1411 8.515203 6466 2A Time, min IXORZMNAPKEEDV-OBDJNFEBSA-N GIBBERELLIC ACID [ISTD] (M-H)- 346.1422 8.515123 6466 2A Time, min IXORZMNAPKEEDV-OBDJNFEBSA-N GLUTARATE (M-H)- 132.0415 2.0489662 743 2A Time, min JFCQEDHGNNZCLN-UHFFFAOYSA-N GLYCOCHOLATE (M-H)- 465.3083 18.875908 10140 2A Time, min RFDAIACWWDREDC-FRVQLJSFSA-N GLYCOLITHOCHOLATE (M-H)- 433.319 21.616348 115245 2A Time, min XBSQTYHEGZTYJE-OETIFKLTSA-N GULONO-1,4-LACTONE (M-H)- 178.0482 0.71211284 165105 2A Time, min SXZYCXMUPBBULW-LECHCGJUSA-N HIPPURATE (M-H)- 179.0581 4.7980695 464 2A Time, min QIAFMBKCNZACKA-UHFFFAOYSA-N HYODEOXYCHOLATE (M-H)- 392.2948 22.881977 5283820 2A Time, min DGABKXLVXPYZII-SIBKNCMHSA-N INOSINE (M-H)- 268.08 1.846725 6021 2A Time, min UGQMRVRMYYASKQ-KQYNXXCUSA-N INOSINE 5'-DIPHOSPHATE (M-H)- 428.0153 0.8792317 6831 2A Time, min JPXZQMKKFWMMGK-KQYNXXCUSA-N ISOCITRATE (M-H)- 192.0283 0.7499781 5318532 2A Time, min ODBLHEXUDAPZAU-ZAFYKAAXSA-N ISOLEUCINE (M-H)- 131.0939 1.5892383 6306 2A Time, min AGPKZVBTJJNPAG-WHFBIAKZSA-N L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 138.0445 5.34853 227 2A Time, min RWZYAGGXGHYGMB-UHFFFAOYSA-N LEUCINE (M-H)- 131.0939 1.5960284 6106 2A Time, min ROHFNLRQFUQHCH-YFKPBYRVSA-N L-HISTIDINE (M-H)- 155.0698 0.64269096 6274 2A Time, min HNDVDQJCIGZPNO-YFKPBYRVSA-N LINOLEATE (M-H)- 280.2403 22.748962 5280450 2A Time, min OYHQOLUKZRVURQ-HZJYTTRNSA-N L-TRYPTOPHAN-15N2 [ISTD] (M-H)- 206.0845 3.6521347 16217285 2A Time, min QIVBCDIJIAJPQS-BGQAPUEUSA-N MALATE (M-H)- 134.0225 0.7428817 222656 2A Time, min BJEPYKJPYRNKOW-REOHCLBHSA-N MANDELIC ACID (M-H)- 152.047 5.642559 11914 2A Time, min IWYDHOAUDWTVEP-SSDOTTSWSA-N METHYL BETA-D-GALACTOSIDE (M+Cl)- 194.0779 0.89806914 94214 2A Time, min HOVAGTYPODGVJG-VOQCIKJUSA-N METHYLMALONATE (M-H)- 118.0271 1.3537214 487 2A Time, min ZIYVHBGGAOATLY-UHFFFAOYSA-N N-ACETYL-D-GLUCOSAMINE (M+Cl)- 221.0919 0.68750036 439174 2A Time, min OVRNDRQMDRJTHS-RTRLPJTCSA-N N-ACETYL-L-ALANINE (M-H)- 131.058 1.5096511 88064 2A Time, min KTHDTJVBEPMMGL-VKHMYHEASA-N ORNITHINE (M-H)- 132.0895 0.66354066 6262 2A Time, min AHLPHDHHMVZTML-BYPYZUCNSA-N PALMITATE (M-H)- 256.2401 22.874302 985 2A Time, min IPCSVZSSVZVIGE-UHFFFAOYSA-N PANTOTHENATE (M-H)- 219.11 3.256991 6613 2A Time, min GHOKWGTUZJEAQD-ZETCQYMHSA-N PHENYLALANINE (M-H)- 165.0785 2.5220904 6140 2A Time, min COLNVLDHVKWLRT-QMMMGPOBSA-N PURINE (M-H)- 120.0436 1.6028982 1044 2A Time, min KDCGOANMDULRCW-UHFFFAOYSA-N SALICYLATE (M-H)- 138.0315 8.252464 338 2A Time, min YGSDEFSMJLZEOE-UHFFFAOYSA-N SEBACIC ACID (M-H)- 202.1204 12.9683 5192 2A Time, min CXMXRPHRNRROMY-UHFFFAOYSA-N STEARATE (M-H)- 284.2713 23.204784 5281 2A Time, min QIQXTHQIDYTFRH-UHFFFAOYSA-N SUBERIC ACID (M-H)- 174.0886 8.253072 10457 2A Time, min TYFQFVWCELRYAO-UHFFFAOYSA-N THEOPHYLLINE (M-H)- 180.0646 4.448149 2153 2A Time, min ZFXYFBGIUFBOJW-UHFFFAOYSA-N TRYPTOPHAN (M-H)- 204.0886 3.6527634 6305 2A Time, min QIVBCDIJIAJPQS-VIFPVBQESA-N TYROSINE (M-H)- 181.0737 1.3638979 6057 2A Time, min OUYCCCASQSFEME-QMMMGPOBSA-N URIDINE (M+Cl)- 244.0697 1.3722496 6029 2A Time, min DRTQHJPVMGBUCF-XVFCMESISA-N URIDINE (M-H)- 244.0696 1.3732184 6029 2A Time, min DRTQHJPVMGBUCF-XVFCMESISA-N URSODIOL (M+HCOO)- 392.2925 21.612303 31401 2A Time, min RUDATBOHQWOJDD-UZVSRGJWSA-N URSODIOL (M-H)- 392.2909 21.708872 31401 2A Time, min RUDATBOHQWOJDD-UZVSRGJWSA-N XANTHINE (M-H)- 152.0334 1.324564 1188 2A Time, min LRFVTYWOQMYALW-UHFFFAOYSA-N METABOLITES_END #END