#METABOLOMICS WORKBENCH STUDY_ID:ST000992 ANALYSIS_ID:AN001619 PROJECT_ID:PR000673 VERSION 1 CREATED_ON 01-18-2019 #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, 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 PR:DOI http://dx.doi.org/10.21228/M8PD7W #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:SUBMIT_DATE 2018-06-25 #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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 #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:METHODS_FILENAME RP_Neg_Untargeted_440_modified.zip CH:INSTRUMENT_NAME Agilent 6530 CH:COLUMN_NAME Waters Acquity HSS T3 (50 x 2.1mm, 1.8um) CH:CHROMATOGRAPHY_TYPE Reversed phase #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE Untargeted_metabolomics_analysis.doc AN:ACQUISITION_PARAMETERS_FILE RP_Pos_Untargeted_440.zip #MS MS:INSTRUMENT_NAME Agilent 6530 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS - MS_METABOLITE_DATA_START metabolite_name 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 1,3-DIELAIDIN (M+Na)+ 376739 840028 1397042 1911562 1359127 493354 935706 418252 1374698 1376071 907149 577549 1899523 398477 1106101 906497 1487145 730769 1180503 538648 339652 509134 2738047 423590 1058652 852877 1141767 2468270 1050955 8547990 851696 638135 205682 394995 528267 1030816 865296 354735 1601696 993146 514655 1155676 698103 223702 887328 578199 1517136 663231 1431448 1178134 678623 619216 1483407 826410 1468700 1117690 1863038 634020 1109977 609981 1017884 786836 567723 1283472 713991 510881 448794 257692 778433 183002 1546982 480137 469191 858042 597307 772406 1755058 989861 1258157 16:0 LYSO PC (M+H)+ 448182 263634 507809 2363024 1536445 280700 348058 368426 363875 485687 292237 303679 1105187 389642 557305 379031 398218 884856 835576 382673 337449 477861 1394187 299664 318111 287214 194356 602531 255954 1234526 375822 250791 182215 169752 247332 244404 243452 301978 340758 287887 167531 204808 278583 223680 163441 214615 235856 202763 204454 361509 290828 319352 595817 163352 257168 220837 284941 179499 561384 308308 343073 334171 151578 157094 58319 78397 423176 19337 50840 16127 86680 68790 69459 253367 51459 93924 1405887 113244 174149 16:0 LYSO PC (M+Na)+ 949784 610624 1041760 3586953 2557431 4534742 741066 784261 771038 973957 659092 654529 8464217 739719 1010751 744488 772933 1472007 1374243 774000 711021 6238512 9659806 713953 778681 735249 515111 1267054 611969 2110548 797122 601634 452333 425650 572810 593746 611998 694479 818371 715487 409610 491107 634833 520781 2939318 501568 555527 490917 490926 788441 664907 731575 1123427 409185 584320 521754 650045 424554 7336118 703975 840530 812505 379606 382314 150311 211068 888032 60546 136736 45633 183029 181630 175854 4405996 135912 239668 11580834 2060279 427865 1-METHYLADENOSINE (M+H)+ 23122 16867 30226 21079 34934 4198 22244 20498 28942 12963 36191 16793 54857 29909 16218 20176 26423 12229 32462 21423 15471 9890 19941 25712 26826 39689 26804 22664 20062 31329 23915 13102 22945 29591 16716 12103 24527 14654 19415 17137 33963 20103 21787 16102 24831 24188 23232 25642 31569 25179 15207 20006 21433 25812 29319 21309 19751 23236 14563 26921 16964 19517 16876 10205 19028 16399 5592 14674 17416 7637 37953 20222 17463 25840 8284 20537 18619 16101 1-METHYLXANTHINE (M+H)+ 1661636 980308 2060509 1884259 1466764 295530 1311192 1801260 1808892 1620964 1803481 1349165 1390567 1996480 1390115 1925682 1528787 1444175 1931153 1799449 1260933 507689 1644631 1638336 1501401 1326147 1700499 1351478 1828439 1652074 1346099 1736072 1671141 3028344 1569153 1758802 1666758 1709702 1837221 1766422 1656721 1485144 1234316 1549826 1629142 1828707 1305315 1642111 1634188 1666846 1202356 1591363 1762740 1107694 1947288 1816315 1413714 1960848 1290970 2077811 2268312 1084344 1673393 1216363 1966085 1620864 1216555 1700523 1734875 809691 1718336 1900626 1910203 1827258 1566215 1303639 2382060 1357406 2191956 1-METHYLXANTHINE (M+Na)+ 27668 20760 33254 30634 24934 5399 21453 40039 41742 38754 45712 35855 53640 40759 59617 47741 51724 46028 29768 7715 18546 15541 14609 11186 12315 8862 10369 9941 7855 9676 10014 17949 9955 13971 13703 16381 21216 23144 23289 21674 6554 21940 17299 26359 22371 22961 25958 22233 21625 9450 29602 4959 6038 39113 7633 46565 61794 21996 47891 34900 52828 4801 48178 44473 4900 4962 28502 24139 4831 16376 30215 6955 29860 1-OLEOYL-RAC-GLYCEROL (M+Na)+ 65488 75015 153026 422348 322245 184518 151579 34744 109557 103312 67817 66503 586433 31151 46135 82440 109425 155583 513211 53579 51753 68047 388321 74366 152945 96574 163872 272185 154347 972012 44524 44274 19422 43317 44144 63051 64758 29987 159984 93493 41073 99373 48451 20212 57173 57582 181418 95333 258723 131606 52770 47249 99849 45216 185892 111772 159104 53162 433001 71601 47368 79723 56731 221164 107132 29992 155782 20412 58258 13740 153436 39528 24198 272379 66044 57908 379712 68173 110834 2-METHYLPROPANAL OXIME (M+H)+[-H2O] 188016 193788 163686 223780 303532 191333 264357 249881 313258 245668 327815 297374 220385 341111 201154 245740 303329 279231 206137 146279 252716 252735 202470 205337 204759 238031 214413 222410 297388 187709 239254 319019 238084 153216 225272 248420 170269 247079 288905 209399 262105 465505 170442 308048 214898 218186 225313 230200 227532 221467 210579 290984 147909 145605 224028 264530 178695 207770 355878 254642 245783 303280 232711 202465 211183 217737 3-AMINOISOBUTANOATE (M+H)+[-H2O] 12695 16629 6505 12276 3338 11356 14076 6654 4331 12023 15815 13335 6884 11399 11950 7595 10273 3077 10087 15574 5852 3BETA-HYDROXYANDROST-5-EN-17-ONE (M+Na)+ 6240 8275 6914 8720 1442 9576 9651 7360 10065 16686 10325 8599 7776 5328 7618 11472 4692 6621 10327 8892 11106 9291 15988 12710 5076 9640 4898 8178 9412 3430 14929 12023 12691 11314 15557 9853 5617 9377 5710 8714 5570 4803 13766 6237 4779 1822 10895 8226 8334 13783 9426 7490 9239 16040 6070 5261 10566 5412 3-HYDROXYLAUROYLCARNITINE (*) (M+H)+ 1301 1814 2433 2008 1279 3189 2115 4127 1238 2570 1606 1468 3238 2405 1434 1495 3-METHOXYTYROSINE (M+H)+ 16065 18436 21102 11713 15464 8156 20449 11108 27635 19153 19757 20516 9980 19914 30164 17843 8403 16566 12993 21864 24707 7933 7820 16353 23541 23698 16628 15544 10585 11247 13903 22426 22508 15304 17628 23136 30177 5698 6956 25922 14808 11572 12238 10884 11071 19408 30718 12994 9410 16275 23329 18816 17705 16392 11517 11461 20510 10086 13614 15881 9998 9979 19121 11205 35849 22153 34642 19450 6228 5347 24079 33565 22790 5-AMINOPENTANOATE (M+H)+ 1926375 919146 2467488 1602493 2325130 1079207 1619343 2030950 2431243 3682098 2432106 2463304 2118445 1922762 4632382 2280434 2227877 2853271 3691504 2166251 2273728 5517535 3192657 3202720 3908612 2670430 3446368 2884683 3628804 3846705 7939833 11028141 12898309 4284845 9434882 5450909 6482992 7337063 5777206 4129018 5466506 7283442 3538647 6262355 6321697 6704532 4635840 7196210 5499822 4953916 96409 5305258 5442931 4720919 4104711 4349418 4700732 3923216 3677509 4405077 3356978 1966596 3536457 2040441 2768195 4533686 1742723 2434624 2989343 1401022 1761941 2443721 1757790 2883673 1474147 2001387 1823070 1974149 2186900 ACETAMINOPHEN (TN TYLENOL) (M+Na)+ 1836 5872 94862 2571 1215 2831 6137 191157 3430 1748 6593 1517 8933 37225 1952 5499 2453 2391 911026 2432 4292 5400 2726 7940 9729 3030 2742 1153 319833 2366304 1226 1713 6412 4364 1589105 4287 234801 AZELAIC ACID (M+Na)+ 32952 23631 32036 60073 52867 56115 53310 59951 59639 69287 47238 41769 120747 60675 30900 47172 62753 63881 94371 61761 39053 15187 35215 41506 22913 43597 35601 36555 35974 41244 33152 38541 41510 40419 37605 36259 42392 62702 65990 61304 65385 44989 45666 43896 43077 64431 45024 78830 80743 70699 325874 38142 45982 35207 43432 38803 38543 68473 57511 42415 50543 30585 47815 22521 32599 37169 131126 37389 35396 11564 45214 78224 38330 77513 52295 61964 34016 50235 BILIVERDIN (M+H)+ 74814 41689 108017 62808 98849 23747 45305 51835 44377 52785 49142 56922 49079 45820 28498 42796 50475 68928 35921 43056 39119 57109 121093 41673 41472 101163 54351 39529 91086 28474 22390 67876 39356 74338 97467 43316 73085 34537 78303 92199 71257 71556 64456 53399 37798 37038 52592 60337 35883 54030 37028 62580 37355 56403 52444 47616 41387 30649 58620 56939 37127 38882 67283 47826 80327 60097 55763 30016 43799 23658 42317 69533 51116 19333 33753 21964 114309 56809 34164 BIS(2-ETHYLHEXYL)PHTHALATE (M+H)+ 3217 3300 6771 3325 5900 4997 2048 2616 3588 3247 1963 3116 2707 2743 1870 2298 722 2378 1993 1440 2045 5869 3403 4749 6062 10763 5484 4355 16707 5733 3858 4761 3305 5351 4574 5595 5181 6585 3959 3197 3651 3221 2757 3552 5152 4647 6558 6867 4340 5476 3230 6342 3629 3216 6817 4283 3754 3443 5238 4444 5870 3705 5905 4529 2840 1906 3000 3349 3324 7367 3757 4655 3518 3304 2700 3520 5100 BUTYRYLCARNITINE (*) (M+H)+ 203121 1026460 309095 182222 212522 34851 160063 301976 166001 125511 84108 78254 140348 131451 171555 132684 634708 142133 137358 109137 257676 41167 78443 419864 114654 82470 137152 112289 403609 139040 107622 165843 84348 122978 121417 226052 204071 689156 148189 107500 525545 113334 396256 83998 198498 56905 60498 226278 49422 244312 51110 627458 90186 79513 106195 427759 114886 91074 82797 54763 395038 54025 44820 166998 40480 70388 257275 303918 139897 101669 226895 38713 203314 145983 124143 56155 208893 44476 524581 CAFFEINE (M+H)+ 1049578 2393734 1133373 128379 664728 223916 597487 906251 1470763 385508 3509461 834137 1255370 596907 1564489 435216 969295 403175 404872 1982300 2304344 359601 610680 279887 1874034 429320 991418 942553 1450618 384947 332059 2300656 192598 460518 957792 816882 903615 2955055 137191 132568 293161 169665 375301 364336 513677 933398 1004440 416287 1024621 728068 531891 825648 230771 464682 1092067 1878603 1490936 1581713 274806 960059 517927 246251 668828 367152 846884 1068279 477867 498955 1002690 1785169 CARNITINE (M+H)+ 4695406 6183542 743708 4289512 1484851 4938211 4812891 5718850 4456319 4480625 4977959 970471 4007472 4569542 4326348 4132794 4256778 4051577 4718142 1118983 819514 4662594 850034 1130313 4540448 1277469 602420 6289613 6925157 5663337 8262692 5858418 6858997 6760250 6950933 6916820 7034285 5711810 5627450 5389771 666575 5194917 4358194 2707011 5639933 4606097 5536253 643678 2233647 5791672 7370310 3977886 4096469 3189998 5043934 4265918 2846689 4162989 5007254 4661940 5232023 4736449 4462461 934760 3246828 5679971 7369416 CORTISOL (M+H)+ 23757 30406 25540 17986 17114 25404 32394 16749 35963 38162 31428 24929 33202 22377 28982 31629 30064 43253 29386 25208 3665 20680 24626 23412 36292 25840 29481 47973 46495 22642 44819 25453 32681 36585 54082 35133 35062 26918 28657 18069 24120 38545 32413 29777 21115 21834 22961 30114 16372 11726 27567 67035 21183 34461 64799 22279 23417 36571 34524 18116 24043 46932 27963 37311 35450 16937 34342 34122 47902 13455 37316 3143 22638 39668 CORTISONE (M+H)+ 4260 3520 6773 6147 6354 10287 11336 11391 16039 14957 17714 15900 20829 22132 27760 21022 11787 12265 889 2090 3139 2376 4653 4219 4633 5029 6473 3792 3345 4205 5141 5168 5068 7075 5241 6814 6069 4072 4741 5267 3882 5285 3753 4530 5047 4753 2175 6807 2876 6029 8111 4424 5653 4198 8506 5736 5043 3621 4877 6815 3201 4652 6421 3241 5435 7384 11856 3185 5252 9924 7071 7181 DECANOYLCARNITINE (*) (M+H)+ 768548 2270408 791787 26860000 836342 704671 611816 783691 750817 141049 289608 15103148 27058543 188749 19949366 15834863 895316 270407 4290761 1546842 850915 721793 803291 336902 617239 287915 191984 114289 468785 317632 467825 307409 209067 420872 141647 523248 13373 3683 281402 145268 118869 172962 208225 148280 178401 236392 363556 323879 3817 240511 79595 402931 209624 231727 125329 248446 392401 271510 245124 222803 68488 228839 266750 200616 29129 62677 11181 87045 226679 98480 137103 71294 131771 173666 144693 158583 DECENOYLCARNITINE (*) (M+H)+ 50217 39644 416559 231383 74387 30415 31402 37474 219874 55838 133551 69165 39509 65856 45646 107042 58247 43342 70019 43168 33604 16712 168454 37701 44388 62730 15929 23402 53124 18786 20330 9557 37878 15004 96669 76608 34558 32889 18682 58716 121500 37330 22680 20994 86118 32191 81300 38570 10814 161961 42281 45652 29068 32129 21692 48259 97713 29969 165398 14209 67653 40300 36886 11729 13014 16421 184809 22554 39001 14759 16880 56577 49895 75879 7182 46548 143122 30939 106946 DEOXYCHOLIC ACID (M+Na)+ 74732 4568 65986 40829 51533 95863 75989 80765 20206 30494 45737 59554 76440 400498 23867 241190 271354 91537 151534 6753 38937 50802 74707 26343 50064 56345 57867 83218 6073 10559 35975 3581 192800 50849 292179 99251 99580 66317 29925 92810 20850 7179 21072 106988 30355 76638 18986 54390 99077 139617 36968 30474 93460 49301 8818 141081 11005 51167 67242 37364 12128 75165 8652 95791 25239 360582 26130 79296 42701 35131 16383 45582 23761 22950 DODECENOYLCARNITINE (*) II M+ 5842 10656 13380 25882 39740 6562 51400 14840 35104 7904 61024 6281 6768 32678 25598 6297 31993 5533 31855 13824 11363 7770 86594 11669 16586 25174 15647 12851 15588 6402 4601 51347 14855 25021 14717 6847 24066 6679 26132 47377 11810 11075 8507 5917 8089 13470 6679 10785 12544 25351 16895 87339 12056 3814 25483 19948 8210 5151 45892 21157 54530 15905 63977 22464 12512 10719 55112 2343 18166 14278 17104 4125 9930 5383 13471 5671 9512 EDTA (M+Na)+ 1837330 2496757 21803803 1630842 1430362 2732456 1398345 23187533 1437586 18586230 1173638 2001915 17073744 18331834 16927973 1324766 1323839 15346939 17224662 1363947 20300123 1408427 18262814 22906931 20351534 1245615 21176315 1145482 22863696 1805502 1546775 2728248 19592372 1880494 1824705 1338733 ELAIDIC ACID (M+H)+ 32355 50506 36526 35237 38081 15238 42384 30416 38575 40778 41344 37269 37803 27398 24665 33491 32578 17687 32374 37331 34583 20135 39825 26233 37398 44791 45901 44993 38218 33805 16090 42025 25605 33566 35677 38866 38614 13127 59410 43158 21928 27282 24138 18163 26546 30325 33592 31428 28877 37857 32425 37841 25585 19010 34352 37982 37934 18795 24335 32657 36043 56807 31799 41368 39686 31257 23159 26163 21338 9781 38400 33961 18700 24876 42045 22340 38776 36091 26204 ELAIDIC ACID (M+Na)+ 17787 14439 55641 50947 60236 2091 16934 4659 34264 10550 6510 10250 76905 6141 6454 7608 10671 41839 9327 12337 11391 5251 51024 8790 13694 15125 6526 15953 15880 17732 2976 10310 10371 4413 13874 8018 10113 503 16852 18559 10204 4677 4477 21244 2237 3317 4632 5303 21395 8248 28514 31905 25755 4706 9802 19259 14224 35099 7682 74938 41880 19201 24505 22672 25037 13316 97964 15514 30898 17321 13072 11656 15393 48659 9473 4438 55687 7587 5024 EPIBRASSINOLIDE [ISTD] (M+H)+ 1457762 924001 1546860 1416469 1489491 380144 1471186 1605132 1593531 1598557 1576192 1553778 1524274 1536089 1591000 1604692 1577099 1464795 1503544 1557433 1478572 471344 1388095 1412617 1406526 1429904 1414331 1464728 1399001 1585697 1428687 1466981 1534148 1514537 1515717 1493495 1670443 1683394 1637806 1555265 1382086 1099425 1361479 1392235 1401554 1555639 1316061 1412606 1456240 1444794 1488799 1484290 1338641 1195430 1288267 1301454 1030390 1205918 1181358 1659288 1829436 1840385 1376376 1257824 1373415 1254807 1098333 1261879 1373309 671000 1502692 1424802 1586577 1155544 1245156 1254522 1350795 1490168 1485351 ERYTHRITOL (M+Na)+ 10136 3980 3991 2437 3017 2626 2313 1162 2634 3775 2206 3586 3727 2676 GIBBERELLIC ACID [ISTD] (M+Na)+ 95066 41713 91453 95286 82821 15919 89850 86190 88305 98712 87597 97582 90347 88571 100941 95250 88739 94191 81639 102328 98162 21709 90515 80499 94543 94294 91381 101825 89834 93176 79617 90713 84787 87428 90748 87193 89731 93800 66813 78110 84372 62000 79630 81416 76961 79670 65229 75988 78950 81758 88709 83779 83896 68351 72809 84886 57015 74204 69073 72708 84639 93142 85916 72778 82632 79815 69953 81019 80615 30774 88604 84206 111700 70916 78501 77350 83327 100919 97202 GLUTAMATE (M+H)+[-H2O] 66240 29946 234242 13386 58934 9242 45766 29511 50876 294070 281055 376593 6061 232625 51803 14486 23043 15214 87470 29787 67885 359962 53731 17765 250021 16176 29186 32139 19274 22857 23664 5890 145605 243791 46140 12597 35655 59690 36403 39005 29667 70464 44828 92368 95137 14536 38371 52759 96648 26513 328402 86936 16502 90938 35206 81674 90215 238247 346720 101415 476025 46629 43384 41735 40532 21121 182339 11832 10168 47356 28315 GLYCOCHENODEOXYCHOLATE (M+H)+ 15277 3619 2471 1918 11733 6675 16145 7290 4780 2705 6678 1555 7883 13331 4480 10599 24826 51991 5220 6802 5327 5481 1405 1552 2330 7872 6308 4657 1914 17019 10694 7929 12968 10216 1730 5649 6109 5755 19365 4895 9728 7717 6246 15284 34648 7283 5587 9770 3594 37024 52497 5981 8265 11793 11323 4010 8594 18251 9152 13244 42882 4891 5152 5577 19793 3476 GLYCOCHENODEOXYCHOLATE (M+H)+[-H2O] 21100 96752 5492 5052 3081 9618 25585 20618 51037 31189 24504 6896 30703 47969 12444 11597 19560 20320 36908 148386 9716 2142 19185 1847 19782 7305 11998 10390 3306 32360 23330 55238 35098 19106 85068 19089 14326 27266 47851 47758 4518 34139 23933 74646 39499 119482 41810 24718 28312 9623 19191 36817 78839 59987 33415 21669 17023 214033 129746 19735 13460 32125 67715 14457 71219 7756 33419 79157 2932 28784 68252 159598 10654 10562 21462 33139 15127 19126 GLYCOCHENODEOXYCHOLATE (M+Na)+ 75172 302248 26765 12867 11560 31451 95550 89575 179219 101460 83151 18277 123651 150775 23018 50622 64717 85314 266832 458923 38363 6452 56495 60636 24594 31293 24186 29276 95168 67963 145923 103503 47549 240700 52945 33910 79490 139068 129565 13178 74064 54890 164840 59543 252424 95425 45202 58857 23076 39060 69506 385236 113504 66674 42160 29293 429370 12766 253596 57377 21898 64646 132579 27739 146997 24969 66509 160770 13787 62391 153747 358554 29151 25832 59452 66470 40401 49044 GLYCOCHOLATE (M+H)+ 3390 10546 900 1152 4841 3302 6126 19598 3795 4128 981 2085 9509 7237 3728 52691 702 5985 1953 5208 1263 5452 1292 2656 30565 6616 26450 7764 2510 2244 5048 11361 2430 8238 25619 9417 2039 1404 HEXANOYLCARNITINE (*) M+ 110979 195116 183100 104854 49153 5069 101119 74412 123560 89024 60363 49988 18688 75511 39404 48450 71469 11267 19980 73600 78614 48257 62214 63971 81964 110894 81277 96465 68537 42473 29960 97008 73860 102152 59481 54169 81093 38062 131299 148997 58700 39122 35170 48229 50123 39118 33036 50162 68145 59936 231261 48807 24583 86844 64086 78755 43811 21586 68425 115586 74322 47961 22293 41577 62500 18857 8845 20455 3061 13404 46596 26250 10792 28470 48185 40070 47846 54804 HIPPURATE (M+H)+ 400500 239121 79880 104741 266053 245019 184277 219339 907595 132259 718772 200644 285413 193130 196090 238833 473778 318588 247478 208275 298840 122703 133826 141942 80250 265476 584096 247615 169210 169790 152740 213982 179542 88584 235457 158191 43321 140196 164981 113876 95542 290480 671863 158391 120143 196072 78036 91633 303003 216219 337048 146642 223328 201761 343782 157327 138202 133397 109548 72172 361728 50269 60778 HYPOXANTHINE (M+H)+ 839115 121207 1161222 77435 444531 102317 416451 371184 146997 453745 410949 459257 362831 400923 509514 263541 692700 980155 162930 189396 629491 185742 308042 216559 228818 248574 395641 782339 651327 368422 762884 456957 486484 974109 434301 602932 385658 846891 764756 169423 160115 509845 1220419 140104 857673 277927 569720 450279 409039 128892 1080502 587532 1404657 254169 1050012 466996 1585667 139475 177997 505084 990086 INDOLE-3-ACETATE (M+H)+ 66609 26740 93051 68180 47290 18407 311828 312186 94424 41044 94843 76587 45303 85062 61870 277514 116330 78325 58926 50159 10406 64175 50275 77061 100971 30598 26636 35243 59694 178389 42657 128010 62216 39524 64895 36409 71073 48152 83800 66691 73296 42627 86724 30382 195015 102400 69921 54795 30860 46888 53171 36778 27315 45302 36623 69314 104643 27256 53768 118832 129287 86232 121961 73056 52933 37512 55864 123049 56466 67441 58914 60831 39159 79344 34601 31386 218634 INOSINE (M+Na)+ 115657 1635 188533 22550 25999 30573 19461 11677 59585 18927 40544 11141 14105 121521 125022 2837 9021 91083 1233 4550 3699 16553 7597 5284 5622 26023 3634 136677 61581 923 17944 68462 7331 38840 114101 161580 34225 52931 10445 425348 116600 50027 324689 3161 144827 8177 21598 59493 19230 3298 154298 52501 477511 23904 629831 28695 186487 2191 1938 54784 159229 ISO-BUTYRYLCARNITINE (*) (M+H)+ 394895 206979 657815 254271 199969 33140 144335 368314 342918 243659 466754 131962 140599 517474 272911 656876 642097 143957 139262 168015 532247 36047 140840 407840 324517 253254 599060 154469 360657 299341 379451 192106 492674 578821 236113 374068 284262 633834 201868 350204 500814 66779 384097 237435 195154 169887 225400 229072 124344 255422 157250 658446 210395 130220 285010 458884 206012 262266 89773 255758 521815 133987 135598 185338 184284 120873 293947 349975 162367 118962 267708 193870 244051 176835 151802 116212 260575 120758 668512 ISOLEUCINE (M+H)+ 32697553 18236635 36194683 35145901 36252748 3424212 28342374 30528638 37199851 27957574 34324777 27518909 33771549 31814022 28367072 33658483 33602588 33459856 31516622 34562564 27276551 3344053 35249482 32886367 32398228 26566324 26450127 31530229 38062560 33237664 26839712 30851428 34892776 38190683 29322023 37192670 33521820 36080338 29236982 36519069 33178467 27730149 28184098 31965335 32666706 32070109 28242560 31674712 34108760 33702664 26240894 30707620 33706458 25632920 29902328 33561739 27609612 36651367 31509055 23757802 40388309 18804173 33467758 25159606 28904858 31804251 20674448 34472342 34344105 6045865 29307902 36824273 34503106 29809853 28009935 29192634 35495473 29073831 34931117 ISOVALERYLCARNITINE (*) (M+H)+ 251585 38549 238381 225631 87954 28187 72889 145924 214718 172709 93187 118795 146973 282309 166289 215867 202263 119388 202774 393679 134264 44619 199867 92609 170640 106618 218130 108310 282888 166130 133575 289419 180140 248872 185967 187519 260525 224981 159402 254995 218581 61915 92330 127814 179825 186509 112216 126894 125139 134490 124879 109510 119348 99771 218678 192444 284348 283163 51723 175279 282151 80687 161994 96686 294619 124361 54089 105679 163636 28589 84321 174182 290174 437616 129908 239509 132693 215476 211089 KYNURENINE (M+Na)+ 17536 7660 25743 10989 3874 9612 12971 18776 15326 21932 9296 9185 20919 17471 20413 14724 13330 15461 19663 14026 2801 13895 16012 18102 16693 25814 13427 12665 17235 16212 15457 14832 28982 17404 21852 17733 16565 20482 16411 9719 8889 11794 10862 12494 6514 9490 5760 10367 7823 8639 3698 9626 10284 11935 7856 12015 12123 7487 5622 17183 12137 11495 11984 21505 17073 16064 24334 10309 28807 12839 20697 17744 13760 19433 19614 L-ARGININE (M+H)+ 46869 19394 142037 18723 24197 28073 26157 21610 15897 23209 65904 18381 20008 24261 20962 15563 25272 23615 27850 17921 14954 26226 30335 31179 27708 34647 31421 31205 24587 99029 37795 46068 60555 20955 51612 20823 41514 32136 17464 16337 LEUKOTRIENE B4 (M+H)+[-H2O] 10333 718 1143 104604 1257 26510 1795 71701 32038 15577 6171 3180 32354 58038 14312 46725 16240 31561 60568 9103 3467 41407 43199 3078 181808 17347 L-HISTIDINE (M+H)+ 12595 121502 25655 4588 15554 105053 5598 8250 5117 233416 180819 139765 1528 105367 7538 9343 2816 574485 132078 6223 7790 115076 6626 96444 96795 6916 37077 84804 110201 49147 80265 5442 154401 1773 6326 109086 6110 5566 5702 9511 475454 18604 116153 9712 96399 10809 63113 119282 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 1136414 688841 1133269 1071353 1130627 289028 1145393 1176973 1177687 1159186 1133251 1155736 1136036 1102029 1158920 1158735 1156654 1124792 1145290 1146150 1114662 370013 1068582 1075648 1087025 1097428 1074695 1098538 1060646 1157702 1053528 1075368 1085968 1079227 1072716 1073126 1193630 1168199 1143458 1062373 1051162 854820 1039659 1040788 1034419 1141773 963713 1027062 1066165 1079778 1099484 1102768 1017670 928564 966301 986969 816571 964004 943427 989558 1193829 1244803 1042643 957553 1005962 982514 919001 991943 1078592 529555 1121264 1098250 1284803 980908 1041134 1026492 1082764 1222399 1157598 LYSINE (M+H)+ 21233 17043 23866 25636 20591 28522 20608 13676 23304 19302 25646 16000 22546 24878 20633 25015 23358 24849 18081 16516 19732 20066 11041 28574 21725 19685 17100 17065 20135 25464 15697 21480 15959 25830 20053 19318 12401 18365 17653 13240 21402 20019 21166 25983 22845 19623 19236 25962 20607 20458 18907 18620 20304 23801 15904 22632 21519 19140 32185 20044 26326 18841 18939 24304 24617 25271 36839 29522 26515 23882 23684 23007 18596 29275 27154 26067 23881 28605 30425 METHIONINE (M+H)+ 1147100 1712826 1638688 1304495 28386 1307006 1336452 1417397 176929 1486853 1446703 138637 199526 1563490 1051983 952933 1173396 1283657 1497003 1231260 1836534 1305752 1411326 1284040 1458065 1256670 1433152 1308602 1142488 1132547 1500656 1491225 1079383 1277861 1265432 1441918 1232153 1392218 162582 1996144 1925277 897066 943443 1432110 1468245 89079 1499420 1297812 1556912 1579102 1461756 282196 1529838 1132732 1273892 N(PAI)-METHYL-L-HISTIDINE (M+H)+ 10181 25967 41353 3977 39852 21277 28565 55102 25621 31217 2095 11732 5538 46002 3927 8693 4715 36549 11802 15160 41398 4197 36167 6748 26883 8309 17573 49706 8772 3875 19263 4407 10033 13851 3351 26131 3828 4533 35129 30572 N6-(DELTA2-ISOPENTENYL)-ADENINE (M+Na)+ 13369 27500 15685 16512 17835 24130 12346 21192 14932 17781 20767 25319 21260 33873 11943 7354 17417 17705 21950 29143 31163 9307 15641 24682 19881 19656 35131 18686 29598 23551 34025 31452 24984 25035 18642 35447 28274 17937 18136 32895 18535 34158 17735 23169 34186 22959 32761 34111 25450 33512 8035 35075 26615 21063 18133 18294 27048 39849 22463 18985 13842 25231 28290 17226 20173 13734 29046 21684 8292 N-ACETYL-DL-SERINE (M+H)+[-H2O] 194071 26528 194737 11109 266203 11668 145301 136150 47720 267986 259926 5778 225206 119172 144527 531707 543875 326772 32953 81425 448436 68254 31687 330229 21773 348162 476763 416612 425475 35927 16071 243700 398241 181328 21019 59945 82885 366600 359389 50592 452196 832878 353638 579710 340088 397454 166642 556077 557264 141847 711812 588870 541072 514987 148175 388067 559433 328979 742163 390207 70829 64985 60695 58051 29770 252815 291334 62359 42151 N-ACETYL-L-ALANINE (M+Na)+ 95154 83720 29645 89143 97480 75522 101037 73456 91186 34596 85736 84668 42572 63211 93779 41113 101141 103210 87342 91811 65639 78005 77253 74537 239188 104718 110113 89241 30476 69931 46775 72806 66598 60113 79795 76171 40436 68468 78830 67622 89218 OCTANOYLCARNITINE (*) (M+H)+ 275189 493882 818985 314687 179106 48154 267219 377731 442737 288756 234559 147246 169483 297516 120343 213910 239604 162835 158744 262526 257429 132650 240877 208369 229967 368613 197333 358641 195748 136968 90491 364434 265496 376805 222330 150550 326142 118299 479205 678524 242030 240148 127373 109982 138548 182585 108538 135275 209071 268816 256265 746846 181396 66819 298156 149551 203561 116680 204493 254359 265843 211093 187489 58329 184198 216399 169640 24622 56741 9467 69789 201754 81460 106680 80404 122468 164505 115230 146474 OCTENOYLCARNITINE (*) M+ 96361 21994 72597 56176 211877 43149 221496 43276 43386 81337 34469 73559 189187 146413 34955 22112 130851 80014 134002 68419 98127 40513 56396 67102 29079 262702 81461 44400 55860 22954 29892 19776 34780 24243 33030 23261 49148 76471 23120 75951 87935 92738 10093 49588 53985 129430 46338 35677 60784 31355 52667 120730 40094 43869 43429 38668 108991 48014 40916 38759 104303 90720 65440 35408 9863 39461 109657 43871 2645 24952 69227 54614 24220 25603 85353 54661 26693 128318 OLEIC ACID (M+Na)+ 27643 29485 13218 10132 27612 28491 38962 28122 31375 11616 13282 34435 14317 31679 23351 17434 14020 35785 29385 15089 34511 39095 14773 35425 25350 17357 53918 20843 21024 13922 27322 18814 48151 59836 22739 21734 43976 44535 19376 44546 32837 34533 22209 27108 31527 32485 19872 32775 31292 13610 25835 9649 21649 25586 30913 21961 29082 22469 48811 14849 44632 37272 37960 31613 23567 36107 13331 39883 133427 10047 34137 52436 61807 32552 32089 35463 18484 40789 41567 ORNITHINE (M+H)+ 9955 7860 7870 7281 8001 6575 9686 8736 9074 6097 9072 5162 8803 8938 7873 8147 6456 8942 10745 7882 9238 5212 3873 5881 6738 5851 5431 3518 4170 7149 7861 5631 6527 6820 5509 5491 5998 5664 6740 5410 9970 3825 8274 6677 6511 6420 8714 7370 6530 5370 5499 5308 8053 8362 5285 5030 6521 6038 9515 7835 8515 3920 4876 6124 6846 7928 11071 4806 10877 6872 8025 7930 6362 7315 5578 7362 10352 5812 11614 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+H)+ 24241 -3507509 848 99721 13358 79025 197140 60459 PIPECOLATE (M+H)+ 9102 1161787 12335 762097 11665 452624 1938645 2244788 13185 185266 14397 10280 118462 454754 4295682 1556804 13326 14033 232186 388358 2595180 226608 15999 10689 10934 1080903 9610 111977 10495 203505 8287 7741 756527 226797 307139 1365560 1192324 7639 7340 9521 1861924 1065250 9287 7695 7804 157401 10123 9647 128814 566799 1321046 377348 244727 6326 773719 193425 603587 261364 8411 10846 190435 443405 606041 745729 357630 16086 660800 696378 1009823 10168 1016706 1207553 879774 14246 11998 958113 221092 837336 PROGESTERONE (M+H)+ 2212 2911 5650 3748 4261 5332 2159 5099 4587 2249 4356 4596 5317 3034 5713 5184 4520 4300 5788 1384 4765 5800 4514 5448 4978 2569 4467 1542 5110 2265 1518 4929 3079 2121 5971 2547 5307 2546 3369 3894 3226 4524 4660 2657 5482 5776 5104 2301 2800 4853 4077 4947 5074 1544 2879 5407 5049 8193 5056 3738 5349 3429 3823 2302 5624 2011 4211 2260 5613 3747 4332 3695 5305 5446 5048 PROPIONYLCARNITINE (*) (M+H)+ 1976696 426667 908842 913371 314966 83425 346271 1021964 843383 1999345 539205 294231 344187 1086868 909385 1180287 499984 242973 807967 787370 136018 335795 670601 595846 443642 324377 341430 476475 337879 1021484 498425 766001 998992 461061 1130719 489290 889198 502010 868404 401773 587349 622469 656584 371090 446020 386936 239099 143854 457647 355434 933130 626674 263639 529909 331628 426209 381323 285940 709234 369797 231318 83805 129643 10756 4967 144719 242624 21603 209048 168133 108767 257881 SARCOSINE (M+H)+ 25327 4252 12153 8318 19228 8897 15812 7150 35952 7452 12795 20340 26279 9506 8195 10277 13545 9919 22141 13870 6519 8200 15096 5731 21999 8954 18442 5900 20828 16156 13394 3669 16771 25104 25297 10932 28390 11373 3986 18490 5700 18363 SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+ 563882 134069 1072539 2599468 5299286 721045 1481053 1256511 752576 938957 1393414 2142468 1696904 952706 1044415 1710366 1133601 1911279 2246655 886659 1913722 595727 6328283 1831096 95863 994853 2505578 1512868 1592964 2562989 1395169 945759 1187957 28739 1713678 1446203 2047583 1607507 1863330 1211941 1935029 1100409 1583675 1066829 1521754 1536882 2040297 2123465 2248688 1732291 846854 891808 139345 1443985 1715428 1531078 1224401 1474247 397882 2253462 1118707 1371341 1546810 1887482 1771887 962671 61721 1605537 2219705 179566 2901613 1358486 2730650 2120707 1377370 1007464 8818189 1917533 1634081 STEAROYLCARNITINE (*) (M+H)+ 23101 45314 35405 33885 11058 23586 155741 25890 29422 18391 15285 25493 20443 16366 15830 19217 12559 12243 19991 12341 15661 30754 23211 27609 25684 34330 38617 20158 88435 23751 20482 19660 21636 28746 22904 25011 20928 25434 28595 20728 17792 19243 15206 18428 19868 25135 71837 90193 25278 34195 18368 22129 13834 19856 23552 22987 15584 19008 25970 25717 26676 18860 20866 16887 17587 13683 11565 16282 13424 21749 15105 15036 16792 16220 17072 30083 15179 19232 TETRADECENOYLCARNITINE (*) M+ 12807 93953 33110 17126 23501 3675 28973 27633 20319 20981 26241 12276 9927 13200 9615 1395 19671 8731 7596 22228 7878 13781 24992 28323 27016 14787 61869 3061 13420 25632 11769 5391 11121 26386 17752 5551 12176 4098 9052 8049 12190 9345 48081 12226 12549 15598 10375 2143 31015 131044 16125 9846 118108 80746 120772 76257 26330 51958 42236 29814 1839 5934 6737 19650 5179 8587 2746 1367 12772 2516 10262 THEOBROMINE (M+H)+ 145741 299649 693703 290033 244174 73384 129643 187165 143570 191624 282616 126040 92043 287814 233465 138092 186067 99783 118856 263832 396943 45357 194585 96796 127676 181596 224747 296105 175219 255126 236157 384860 106993 345533 88345 242750 86053 160818 203247 110969 200879 358532 91018 76472 87299 168411 193606 240436 392966 197802 63434 221522 189276 164051 100013 54904 632633 196069 399032 165054 351376 70200 190085 70977 94362 169217 110011 142498 204290 121351 152575 213993 217944 THEOPHYLLINE (M+H)+ 793767 234923 926243 296290 685667 193810 442460 82259 400401 390819 203000 282066 198879 577036 570110 381721 458301 222972 248256 485813 555949 88673 307230 180192 193723 198165 16193 116817 73553 120672 54730 400307 13162 46977 208129 140022 86815 157783 292745 360907 42596 409969 156158 124553 29040 157886 119698 185266 338359 224399 338796 52309 143410 60775 61423 388995 52480 18069 50250 104548 156902 90513 120276 42011 64232 322921 48883 2116 101188 424978 107146 119661 82615 810440 163856 285387 THEOPHYLLINE (M+Na)+ 255238 391029 296802 149075 302488 115244 219460 235753 253347 218370 475492 213108 179384 238697 280118 148667 230216 84732 330089 5814 472520 130719 365994 171079 225435 328425 104427 219758 334068 162684 260483 224473 82473 270025 171873 157282 358218 110555 204918 249813 194514 220261 501989 126370 89966 133306 118277 162864 197488 182290 222401 213834 110922 210586 243422 209289 124108 99510 176116 300103 424363 134786 239666 103753 53810 84424 103984 16266 193413 116877 110974 131225 124656 152820 206532 THYROXINE (M+H)+ 10910 9574 14550 12385 14522 2760 11438 14803 10908 13332 13543 13113 11769 15554 15451 14649 11162 8934 8984 11072 12525 3643 11286 12807 13697 14914 17697 13336 9864 12698 12838 11138 14187 8607 8900 13633 12354 11778 18347 14236 10547 10332 10164 7612 12716 11579 11153 10653 11821 10549 11831 11358 14984 8310 11584 11332 7671 13468 8067 15940 9075 18078 12825 12791 8987 14274 2798 11982 12871 6775 16954 10460 11673 10208 11568 7345 11903 11352 6603 TRIMETHYLAMINE (M+H)+ 4956 3647 3737 2561 919 3124 4700 4534 2746 3666 916 4477 1738 1833 2937 4076 1768 1731 1292 1720 4510 2266 4475 3710 4041 10295 1755 1844 7638 8621 1796 6618 11133 8115 6833 1157 3365 8318 6585 6317 11542 2457 5387 5236 6233 7080 1482 5269 5459 5739 4466 3939 4371 TRYPTOPHAN (M+H)+ 9739989 4191954 11742931 10729347 7191621 2011886 7240998 7630755 9250980 9275946 9062559 6864111 7329712 9492528 8833908 7987063 9120742 6468017 6464840 9515080 6652162 2840627 9094613 8220067 8565765 7987958 7907796 6607803 8213346 9860143 9321856 8955014 8832174 10420403 9700226 12232244 9802634 9366106 8725587 9894626 8901576 6969359 8132790 9402118 8250551 7296856 7043500 7427885 7566318 8184264 7069137 9454007 10597964 8241711 10282374 7127337 8507810 8957756 6741464 12003280 12760802 6243300 9082321 5758104 8588320 8996968 5850244 7886089 10501017 4868980 7541372 9939789 11768688 7059068 6275295 6550628 8927200 7806658 8326630 TRYPTOPHAN (M+Na)+ 678274 311809 838953 780169 520682 145901 548890 581617 659304 646822 629797 489089 475629 627877 605690 545555 608823 383994 434981 616192 440388 196835 575783 542513 590329 564349 576278 500210 609543 716680 707855 704446 697026 829181 804802 994945 812690 785567 726748 824769 658474 506194 588655 657852 559068 528514 505747 526291 544718 593757 518912 658199 722643 573221 714941 510564 644575 695586 404509 885428 955106 531333 705971 461602 619473 642318 300638 641323 818572 382173 600894 801040 939975 507478 486698 515473 648687 599140 595716 TYROSINE (M+H)+ 4170556 5013402 5133538 5266161 3957666 1948672 4185730 3136854 5311009 3745297 4598965 3813590 3488288 4340276 4672159 4411572 4183076 3814964 3581953 5257739 3647351 2612634 4290659 3674214 4238544 3886937 3617812 2968710 5613387 2805744 3120995 4179697 4173783 8281757 6055289 5713015 3579750 4612125 6773664 3175014 3311591 6410760 3551290 5819267 4322465 3832389 4057174 3538186 4259936 4418743 3758113 4016439 5540105 3330638 4678339 4088759 4097262 4736619 3771195 5041226 4450521 2475554 4077430 3475103 6149965 5204642 3773011 4082563 3096922 4292744 5047250 3981494 3706793 3710237 5731893 3122968 5879604 3286509 5290171 TYROSINE (M+Na)+ 50113 69362 69166 53676 78182 63937 57857 85823 78029 74086 92027 100221 90463 79495 110152 72576 106066 83155 52220 88649 59799 48359 47521 64484 82618 44362 96804 76577 61719 33400 59445 78586 80315 37955 46181 54392 94682 45440 59895 URATE (M+H)+ 1881182 1628343 2508203 1779652 1533205 1481621 1847172 1395794 1748826 1504707 2386736 929457 1634890 1702718 2119985 1458794 1710119 1243267 1438673 1545518 1246665 1838356 957535 1491807 1342314 1289669 1821404 1338729 1601543 1452876 1260391 1543676 1857494 1699378 1540223 1600641 1402706 1325055 1582025 1962686 1438385 1821675 1581317 1692178 1398112 1553725 1115857 1266117 1395466 1482445 1206136 1540224 1222348 1458637 1112009 1496239 1116922 1577201 1220721 670238 1970066 816406 1255853 991775 1852643 2228983 1033902 1543641 2160568 2100683 2637388 2140396 1494981 1409528 1038572 1363238 1193298 1807407 2136522 URSODIOL (M+Na)+ 74472 4544 65541 37731 51081 96933 75234 79977 20015 30220 45351 59791 77734 398209 23814 240156 270527 91304 153153 6742 38872 50718 74582 26300 49981 56088 57770 83080 6062 10542 34601 36875 192479 50765 291693 99086 99452 66206 29875 92656 20815 342722 21037 106810 30304 79057 18955 56099 98912 139391 36913 30433 95679 49256 8812 141242 204101 51045 67225 37346 12113 75032 8262 95506 25146 358959 25988 78787 42379 34821 96567 45045 23441 19499 VALINE (M+H)+ 2284787 2140615 2548615 2841454 2599530 2846132 2272065 2141577 2430983 2157135 2454277 2122796 2678057 2338760 2031245 2853369 2495022 2584413 2519452 2333401 2038691 3472195 4049851 2971528 3796310 2972154 3075013 3861951 4178020 3929941 4619080 5961329 6739084 4730450 4678461 4638171 3718626 4666805 3646317 4582702 4052337 3943995 3052044 3518504 3351461 3585977 3608031 3729112 4222295 3729234 5765178 3780293 3593585 2830384 3263570 3574619 2870798 3495769 2857060 1865405 3104180 1816736 3018761 2034617 2216729 2510308 1755976 2703049 2269694 2967987 1959537 2539202 2145274 2480880 2201496 2246306 2500734 2051563 2853042 ZEATIN [ISTD] (M+H)+ 1648078 1090517 1607792 1671666 1637959 467665 1689412 1720628 1743939 1709939 1712164 1735243 1721822 1673997 1698268 1757251 1724873 1665032 1751644 1693320 1699767 591278 1589267 1584843 1619654 1627224 1563178 1588259 1603965 1696619 1577622 1621690 1633732 1671617 1649678 1650661 1617999 1722702 1757961 1820759 1575125 1337905 1605248 1667063 1558188 1697340 1541400 1563181 1636591 1677064 1648593 1733089 1620363 1401662 1477995 1463011 1435349 1422986 1302220 1512818 1530793 1808113 1522275 1514296 1427662 1362164 1194168 1461651 1547320 807424 1526005 1547459 1827110 1381526 1522062 1490992 1500898 1750838 1625448 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type id_confidence 1,3-DIELAIDIN (M+Na)+ 620.5386 26.721262 Time, min 5316908 DRAWQKGUORNASA-XPWSMXQVSA-N 2A 16:0 LYSO PC (M+H)+ 495.3331 22.24472 Time, min 460602 ASWBNKHCZGQVJV-HSZRJFAPSA-N 2A 16:0 LYSO PC (M+Na)+ 495.3335 22.260456 Time, min 460602 ASWBNKHCZGQVJV-HSZRJFAPSA-N 2A 1-METHYLADENOSINE (M+H)+ 281.1119 3.0134337 Time, min 27476 GFYLSDSUCHVORB-IOSLPCCCSA-N 2A 1-METHYLXANTHINE (M+H)+ 166.0486 2.5263476 Time, min 80220 MVOYJPOZRLFTCP-UHFFFAOYSA-N 2A 1-METHYLXANTHINE (M+Na)+ 166.0502 2.561711 Time, min 80220 MVOYJPOZRLFTCP-UHFFFAOYSA-N 2A 1-OLEOYL-RAC-GLYCEROL (M+Na)+ 356.2931 22.738407 Time, min 5283468 RZRNAYUHWVFMIP-KTKRTIGZSA-N 2A 2-METHYLPROPANAL OXIME (M+H)+[-H2O] 87.0687 0.7092888 Time, min 9023 SYJPAKDNFZLSMV-UHFFFAOYSA-N 2A 3-AMINOISOBUTANOATE (M+H)+[-H2O] 103.0634 1.765289 Time, min 64956 QCHPKSFMDHPSNR-UHFFFAOYSA-N 2A 3BETA-HYDROXYANDROST-5-EN-17-ONE (M+Na)+ 288.2092 17.333021 Time, min 5881 FMGSKLZLMKYGDP-USOAJAOKSA-N 2A 3-HYDROXYLAUROYLCARNITINE (*) (M+H)+ 359.2655 16.21925 Time, min 71464535 ULWDPUHFMOBGFJ-UHFFFAOYSA-N 2A 3-METHOXYTYROSINE (M+H)+ 211.0839 2.0431068 Time, min 9307 PFDUUKDQEHURQC-ZETCQYMHSA-N 2A 5-AMINOPENTANOATE (M+H)+ 117.079 0.7299094 Time, min 138 JJMDCOVWQOJGCB-UHFFFAOYSA-N 2A ACETAMINOPHEN (TN TYLENOL) (M+Na)+ 151.0632 2.9772375 Time, min 1983 RZVAJINKPMORJF-UHFFFAOYSA-N 2A AZELAIC ACID (M+Na)+ 188.1056 10.755813 Time, min 2266 BDJRBEYXGGNYIS-UHFFFAOYSA-N 2A BILIVERDIN (M+H)+ 582.2483 18.407467 Time, min 5280353 RCNSAJSGRJSBKK-NSQVQWHSSA-N 2A BIS(2-ETHYLHEXYL)PHTHALATE (M+H)+ 390.279 23.126707 Time, min 8343 BJQHLKABXJIVAM-UHFFFAOYSA-N 2A BUTYRYLCARNITINE (*) (M+H)+ 231.1468 2.936159 Time, min 213144 QWYFHHGCZUCMBN-SECBINFHSA-N 2A CAFFEINE (M+H)+ 194.0814 5.9329166 Time, min 2519 RYYVLZVUVIJVGH-UHFFFAOYSA-N 2A CARNITINE (M+H)+ 161.1049 0.670246 Time, min 10917 PHIQHXFUZVPYII-ZCFIWIBFSA-N 2A CORTISOL (M+H)+ 362.2084 13.828744 Time, min 5754 JYGXADMDTFJGBT-VWUMJDOOSA-N 2A CORTISONE (M+H)+ 360.1926 13.409466 Time, min 222786 MFYSYFVPBJMHGN-ZPOLXVRWSA-N 2A DECANOYLCARNITINE (*) (M+H)+ 315.2411 15.384024 Time, min 11953821 LZOSYCMHQXPBFU-OAHLLOKOSA-N 2A DECENOYLCARNITINE (*) (M+H)+ 313.225 13.895902 Time, min 57357170 OQWOHRPOYAVIOK-UHFFFAOYSA-N 2A DEOXYCHOLIC ACID (M+Na)+ 392.2926 21.709497 Time, min 222528 KXGVEGMKQFWNSR-LLQZFEROSA-N 2A DODECENOYLCARNITINE (*) II M+ 342.2637 16.782574 Time, min 53481671 JEOZLTJHDSKQIT-CLVCIHKQSA-N 2A EDTA (M+Na)+ 292.0901 1.1380423 Time, min 6049 KCXVZYZYPLLWCC-UHFFFAOYSA-N 2A ELAIDIC ACID (M+H)+ 282.2559 22.951698 Time, min 637517 ZQPPMHVWECSIRJ-MDZDMXLPSA-N 2A ELAIDIC ACID (M+Na)+ 282.2577 22.852907 Time, min 637517 ZQPPMHVWECSIRJ-MDZDMXLPSA-N 2A EPIBRASSINOLIDE [ISTD] (M+H)+ 480.3459 19.837307 Time, min 3239 IXVMHGVQKLDRKH-UHFFFAOYSA-N 2A ERYTHRITOL (M+Na)+ 122.057 0.70112467 Time, min 222285 UNXHWFMMPAWVPI-ZXZARUISSA-N 2A GIBBERELLIC ACID [ISTD] (M+Na)+ 346.1425 8.524768 Time, min 6466 IXORZMNAPKEEDV-OBDJNFEBSA-N 2A GLUTAMATE (M+H)+[-H2O] 147.0531 0.68773997 Time, min 33032 WHUUTDBJXJRKMK-VKHMYHEASA-N 2A GLYCOCHENODEOXYCHOLATE (M+H)+ 449.3126 20.661718 Time, min 9548796 GHCZAUBVMUEKKP-GYPHWSFCSA-M 2A GLYCOCHENODEOXYCHOLATE (M+H)+[-H2O] 449.3128 20.332409 Time, min 9548796 GHCZAUBVMUEKKP-GYPHWSFCSA-M 2A GLYCOCHENODEOXYCHOLATE (M+Na)+ 449.3143 20.29396 Time, min 9548796 GHCZAUBVMUEKKP-GYPHWSFCSA-M 2A GLYCOCHOLATE (M+H)+ 465.3084 18.890583 Time, min 10140 RFDAIACWWDREDC-FRVQLJSFSA-N 2A HEXANOYLCARNITINE (*) M+ 260.1863 7.123601 Time, min 3246939 VVPRQWTYSNDTEA-LLVKDONJSA-O 2A HIPPURATE (M+H)+ 179.0592 4.8040724 Time, min 464 QIAFMBKCNZACKA-UHFFFAOYSA-N 2A HYPOXANTHINE (M+H)+ 136.0398 1.1414915 Time, min 790 FDGQSTZJBFJUBT-UHFFFAOYSA-N 2A INDOLE-3-ACETATE (M+H)+ 175.0636 8.422981 Time, min 802 SEOVTRFCIGRIMH-UHFFFAOYSA-N 2A INOSINE (M+Na)+ 268.0812 1.8421109 Time, min 6021 UGQMRVRMYYASKQ-KQYNXXCUSA-N 2A ISO-BUTYRYLCARNITINE (*) (M+H)+ 231.1467 2.851855 Time, min 168379 LRCNOZRCYBNMEP-SECBINFHSA-N 2A ISOLEUCINE (M+H)+ 131.0946 1.5844593 Time, min 6306 AGPKZVBTJJNPAG-WHFBIAKZSA-N 2A ISOVALERYLCARNITINE (*) (M+H)+ 245.1626 4.635372 Time, min 169235 IGQBPDJNUXPEMT-SNVBAGLBSA-N 2A KYNURENINE (M+Na)+ 208.0846 2.2267635 Time, min 161166 YGPSJZOEDVAXAB-QMMMGPOBSA-N 2A L-ARGININE (M+H)+ 174.1103 0.6443795 Time, min 6322 ODKSFYDXXFIFQN-BYPYZUCNSA-N 2A LEUKOTRIENE B4 (M+H)+[-H2O] 336.2275 20.800774 Time, min 5280492 VNYSSYRCGWBHLG-AMOLWHMGSA-N 2A L-HISTIDINE (M+H)+ 155.068 0.72844744 Time, min 6274 HNDVDQJCIGZPNO-YFKPBYRVSA-N 2A L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 206.0852 3.6639278 Time, min 16217285 QIVBCDIJIAJPQS-BGQAPUEUSA-N 2A LYSINE (M+H)+ 146.105 0.56587577 Time, min 5962 KDXKERNSBIXSRK-YFKPBYRVSA-N 2A METHIONINE (M+H)+ 149.0508 1.0189835 Time, min 6137 FFEARJCKVFRZRR-BYPYZUCNSA-N 2A N(PAI)-METHYL-L-HISTIDINE (M+H)+ 169.084 0.6915795 Time, min 64969 JDHILDINMRGULE-LURJTMIESA-N 2A N6-(DELTA2-ISOPENTENYL)-ADENINE (M+Na)+ 203.1181 7.541018 Time, min 92180 HYVABZIGRDEKCD-UHFFFAOYSA-N 2A N-ACETYL-DL-SERINE (M+H)+[-H2O] 147.0531 0.7982904 Time, min 65249 JJIHLJJYMXLCOY-BYPYZUCNSA-N 2A N-ACETYL-L-ALANINE (M+Na)+ 131.0571 1.4224501 Time, min 88064 KTHDTJVBEPMMGL-VKHMYHEASA-N 2A OCTANOYLCARNITINE (*) (M+H)+ 287.2098 11.846589 Time, min 123701 CXTATJFJDMJMIY-UHFFFAOYSA-N 2A OCTENOYLCARNITINE (*) M+ 286.2021 9.587797 Time, min 71464472 LOSHAHDSFZXVCT-MDZDMXLPSA-N 2A OLEIC ACID (M+Na)+ 282.2562 22.548971 Time, min 445639 ZQPPMHVWECSIRJ-KTKRTIGZSA-N 2A ORNITHINE (M+H)+ 132.0899 0.56728035 Time, min 6262 AHLPHDHHMVZTML-BYPYZUCNSA-N 2A P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+H)+ 327.0953 2.2816138 Time, min 83944 IPROLSVTVHAQLE-BYNIDDHOSA-N 2A PIPECOLATE (M+H)+ 129.0787 0.76563585 Time, min 849 HXEACLLIILLPRG-UHFFFAOYSA-N 2A PROGESTERONE (M+H)+ 314.2221 19.762758 Time, min 5994 RJKFOVLPORLFTN-LEKSSAKUSA-N 2A PROPIONYLCARNITINE (*) (M+H)+ 217.1306 1.6788884 Time, min 107738 UFAHZIUFPNSHSL-UHFFFAOYSA-N 2A SARCOSINE (M+H)+ 89.0472 0.69874954 Time, min 1088 FSYKKLYZXJSNPZ-UHFFFAOYSA-N 2A SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+ 257.1025 0.7337633 Time, min 439285 SUHOQUVVVLNYQR-MRVPVSSYSA-O 2A STEAROYLCARNITINE (*) (M+H)+ 427.3655 21.9188 Time, min 52922056 FNPHNLNTJNMAEE-HSZRJFAPSA-N 2A TETRADECENOYLCARNITINE (*) M+ 370.2942 18.999767 Time, min 22833575 NNCBVXBBLABOCB-SEYXRHQNSA-N 2A THEOBROMINE (M+H)+ 180.065 3.5218506 Time, min 5429 YAPQBXQYLJRXSA-UHFFFAOYSA-N 2A THEOPHYLLINE (M+H)+ 180.065 4.348543 Time, min 2153 ZFXYFBGIUFBOJW-UHFFFAOYSA-N 2A THEOPHYLLINE (M+Na)+ 180.0648 4.4562693 Time, min 2153 ZFXYFBGIUFBOJW-UHFFFAOYSA-N 2A THYROXINE (M+H)+ 776.6862 16.244997 Time, min 5819 XUIIKFGFIJCVMT-LBPRGKRZSA-N 2A TRIMETHYLAMINE (M+H)+ 59.0733 0.68733263 Time, min 1146 GETQZCLCWQTVFV-UHFFFAOYSA-N 2A TRYPTOPHAN (M+H)+ 204.089 3.6637251 Time, min 6305 QIVBCDIJIAJPQS-VIFPVBQESA-N 2A TRYPTOPHAN (M+Na)+ 204.089 3.6610398 Time, min 6305 QIVBCDIJIAJPQS-VIFPVBQESA-N 2A TYROSINE (M+H)+ 181.0736 1.3626505 Time, min 6057 OUYCCCASQSFEME-QMMMGPOBSA-N 2A TYROSINE (M+Na)+ 181.0725 1.3578354 Time, min 6057 OUYCCCASQSFEME-QMMMGPOBSA-N 2A URATE (M+H)+ 168.028 1.0591782 Time, min 1175 LEHOTFFKMJEONL-UHFFFAOYSA-N 2A URSODIOL (M+Na)+ 392.2925 21.714737 Time, min 31401 RUDATBOHQWOJDD-UZVSRGJWSA-N 2A VALINE (M+H)+ 117.0792 0.91693157 Time, min 6287 KZSNJWFQEVHDMF-BYPYZUCNSA-N 2A ZEATIN [ISTD] (M+H)+ 219.1124 3.9166963 Time, min 449093 UZKQTCBAMSWPJD-FARCUNLSSA-N 2A METABOLITES_END #END