#METABOLOMICS WORKBENCH araskind_20170619_133612 DATATRACK_ID:1022 STUDY_ID:ST000721 ANALYSIS_ID:AN001127 PROJECT_ID:PR000518 VERSION 1 CREATED_ON July 2, 2017, 9:29 pm #PROJECT PR:PROJECT_TITLE Metabolomic Profiles of Recovery from Traumatic Brain Injury PR:PROJECT_TYPE MS analysis PR:PROJECT_SUMMARY Exploring the metabolome of TBI patients on the day of injury and at 3 months PR:PROJECT_SUMMARY after injury PR:INSTITUTE University of Michigan PR:DEPARTMENT Emergency Medicine PR:LABORATORY Korley Lab PR:LAST_NAME Korley PR:FIRST_NAME Frederick PR:ADDRESS Ann Arbor, MI PR:EMAIL korley@med.umich.edu #STUDY ST:STUDY_TITLE Metabolomic Profiles of Recovery from Traumatic Brain Injury ST:STUDY_TYPE MS analysis ST:STUDY_SUMMARY We hypothesize that differences between the metabolome of TBI patients achieving ST:STUDY_SUMMARY full recovery at 3 months post-injury and those with protracted recovery will ST:STUDY_SUMMARY provide insights into the biology of recovery and yield novel biomarkers for ST:STUDY_SUMMARY predicting protracted recovery. To test our hypothesis, we will perform a ST:STUDY_SUMMARY case-control study examining the metabolomic profile of 128 TBI patients, 18 ST:STUDY_SUMMARY years and older, who either have complete functional recovery at 3 months ST:STUDY_SUMMARY post-injury or have functional decline at 3 months post-injury. Subjects were ST:STUDY_SUMMARY selected from an ongoing prospective cohort of traumatic brain injury (Head ST:STUDY_SUMMARY Injury Serum Markers for Assessing Response to Trauma, HeadSMART. Funding for ST:STUDY_SUMMARY HeadSMART was provided by ImmunArray. 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:NUM_GROUPS 71 ST:TOTAL_SUBJECTS 128 #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 SU0019619 S00025637 CT findings:Normal | GOSE:7 | Gender:Female | Injury:1 month Age=46; PCS=10 SUBJECT_SAMPLE_FACTORS SU0019620 S00025638 CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month Age=18; PCS=- SUBJECT_SAMPLE_FACTORS SU0019621 S00025639 CT findings:Normal | GOSE:NA | Gender:Male | Injury:1 month Age=36; PCS=NA SUBJECT_SAMPLE_FACTORS SU0019622 S00025640 CT findings:Normal | GOSE:7 | Gender:Female | Injury:1 month Age=63; PCS=4 SUBJECT_SAMPLE_FACTORS SU0019623 S00025641 CT findings:Normal | GOSE:7 | Gender:Male | Injury:1 month Age=51; PCS=10 SUBJECT_SAMPLE_FACTORS SU0019624 S00025642 CT findings:Abnormal only | GOSE:8 | Gender:Male | Injury:1 month Age=28; PCS=1 SUBJECT_SAMPLE_FACTORS SU0019625 S00025643 CT findings:Normal | GOSE:6 | Gender:Female | Injury:1 month Age=31; PCS=9 SUBJECT_SAMPLE_FACTORS SU0019626 S00025644 CT findings:Normal | GOSE:5 | Gender:Female | Injury:1 month Age=29; PCS=11 SUBJECT_SAMPLE_FACTORS SU0019627 S00025645 CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month Age=58; PCS=- SUBJECT_SAMPLE_FACTORS SU0019628 S00025646 CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month Age=18; PCS=1 SUBJECT_SAMPLE_FACTORS SU0019629 S00025647 CT findings:Normal | GOSE:6 | Gender:Male | Injury:1 month Age=31; PCS=6 SUBJECT_SAMPLE_FACTORS SU0019630 S00025648 CT findings:Abnormal only | GOSE:4 | Gender:Male | Injury:1 month Age=62; PCS=13 SUBJECT_SAMPLE_FACTORS SU0019631 S00025649 CT findings:Normal | GOSE:6 | Gender:Male | Injury:1 month Age=50; PCS=4 SUBJECT_SAMPLE_FACTORS SU0019632 S00025650 CT findings:Normal | GOSE:7 | Gender:Male | Injury:1 month Age=28; PCS=1 SUBJECT_SAMPLE_FACTORS SU0019633 S00025651 CT findings:Normal | GOSE:6 | Gender:Male | Injury:1 month Age=57; PCS=7 SUBJECT_SAMPLE_FACTORS SU0019634 S00025652 CT findings:Normal | GOSE:5 | Gender:Male | Injury:1 month Age=34; PCS=13 SUBJECT_SAMPLE_FACTORS SU0019635 S00025653 CT findings:Normal | GOSE:7 | Gender:Female | Injury:1 month Age=62; PCS=3 SUBJECT_SAMPLE_FACTORS SU0019636 S00025654 CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month Age=18; PCS=1 SUBJECT_SAMPLE_FACTORS SU0019637 S00025655 CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month Age=85; PCS=- SUBJECT_SAMPLE_FACTORS SU0019638 S00025656 CT findings:Abnormal only | GOSE:4 | Gender:Male | Injury:1 month Age=58; PCS=10 SUBJECT_SAMPLE_FACTORS SU0019639 S00025657 CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month Age=72; PCS=1 SUBJECT_SAMPLE_FACTORS SU0019640 S00025658 CT findings:Abnormal only | GOSE:6 | Gender:Male | Injury:1 month Age=37; PCS=3 SUBJECT_SAMPLE_FACTORS SU0019641 S00025659 CT findings:Abnormal only | GOSE:7 | Gender:Male | Injury:1 month Age=37; PCS=6 SUBJECT_SAMPLE_FACTORS SU0019642 S00025660 CT findings:Normal | GOSE:7 | Gender:Female | Injury:1 month Age=27; PCS=5 SUBJECT_SAMPLE_FACTORS SU0019643 S00025661 CT findings:Normal | GOSE:6 | Gender:Female | Injury:1 month Age=21; PCS=14 SUBJECT_SAMPLE_FACTORS SU0019644 S00025662 CT findings:Normal | GOSE:8 | Gender:Female | Injury:1 month Age=22; PCS=- SUBJECT_SAMPLE_FACTORS SU0019645 S00025663 CT findings:Abnormal only | GOSE:6 | Gender:Male | Injury:1 month Age=42; PCS=2 SUBJECT_SAMPLE_FACTORS SU0019646 S00025664 CT findings:Normal | GOSE:7 | Gender:Female | Injury:1 month Age=44; PCS=11 SUBJECT_SAMPLE_FACTORS SU0019647 S00025665 CT findings:Normal | GOSE:8 | Gender:Female | Injury:1 month Age=32; PCS=- SUBJECT_SAMPLE_FACTORS SU0019648 S00025666 CT findings:Normal | GOSE:7 | Gender:Male | Injury:1 month Age=53; PCS=1 SUBJECT_SAMPLE_FACTORS SU0019649 S00025667 CT findings:Normal | GOSE:6 | Gender:Male | Injury:1 month Age=24; PCS=5 SUBJECT_SAMPLE_FACTORS SU0019650 S00025668 CT findings:Normal | GOSE:7 | Gender:Female | Injury:1 month Age=46; PCS=11 SUBJECT_SAMPLE_FACTORS SU0019651 S00025669 CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month Age=66; PCS=- SUBJECT_SAMPLE_FACTORS SU0019652 S00025670 CT findings:Normal | GOSE:NA | Gender:Male | Injury:1 month Age=25; PCS=NA SUBJECT_SAMPLE_FACTORS SU0019653 S00025671 CT findings:Normal | GOSE:5 | Gender:Female | Injury:1 month Age=25; PCS=11 SUBJECT_SAMPLE_FACTORS SU0019654 S00025672 CT findings:Normal | GOSE:NA | Gender:Male | Injury:1 month Age=66; PCS=NA SUBJECT_SAMPLE_FACTORS SU0019655 S00025673 CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month Age=18; PCS=- SUBJECT_SAMPLE_FACTORS SU0019656 S00025674 CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month Age=20; PCS=1 SUBJECT_SAMPLE_FACTORS SU0019657 S00025675 CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month Age=70; PCS=- SUBJECT_SAMPLE_FACTORS SU0019658 S00025676 CT findings:Normal | GOSE:6 | Gender:Female | Injury:1 month Age=23; PCS=5 SUBJECT_SAMPLE_FACTORS SU0019659 S00025677 CT findings:Normal | GOSE:8 | Gender:Female | Injury:1 month Age=45; PCS=- SUBJECT_SAMPLE_FACTORS SU0019660 S00025678 CT findings:Normal | GOSE:7 | Gender:Female | Injury:1 month Age=24; PCS=10 SUBJECT_SAMPLE_FACTORS SU0019661 S00025679 CT findings:Abnormal only | GOSE:7 | Gender:Male | Injury:1 month Age=66; PCS=6 SUBJECT_SAMPLE_FACTORS SU0019662 S00025680 CT findings:Normal | GOSE:7 | Gender:Male | Injury:1 month Age=37; PCS=5 SUBJECT_SAMPLE_FACTORS SU0019663 S00025681 CT findings:Normal | GOSE:6 | Gender:Male | Injury:1 month Age=57; PCS=7 SUBJECT_SAMPLE_FACTORS SU0019664 S00025682 CT findings:Normal | GOSE:6 | Gender:Male | Injury:1 month Age=36; PCS=9 SUBJECT_SAMPLE_FACTORS SU0019665 S00025683 CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month Age=20; PCS=3 SUBJECT_SAMPLE_FACTORS SU0019666 S00025684 CT findings:Normal | GOSE:5 | Gender:Male | Injury:1 month Age=35; PCS=9 SUBJECT_SAMPLE_FACTORS SU0019667 S00025685 CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month Age=40; PCS=- SUBJECT_SAMPLE_FACTORS SU0019668 S00025686 CT findings:Normal | GOSE:5 | Gender:Female | Injury:1 month Age=43; PCS=10 SUBJECT_SAMPLE_FACTORS SU0019669 S00025687 CT findings:Normal | GOSE:5 | Gender:Female | Injury:1 month Age=21; PCS=12 SUBJECT_SAMPLE_FACTORS SU0019670 S00025688 CT findings:Normal | GOSE:6 | Gender:Male | Injury:1 month Age=27; PCS=3 SUBJECT_SAMPLE_FACTORS SU0019671 S00025689 CT findings:Abnormal only | GOSE:7 | Gender:Female | Injury:1 month Age=80; PCS=3 SUBJECT_SAMPLE_FACTORS SU0019672 S00025690 CT findings:Normal | GOSE:7 | Gender:Female | Injury:1 month Age=29; PCS=6 SUBJECT_SAMPLE_FACTORS SU0019673 S00025691 CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month Age=38; PCS=- SUBJECT_SAMPLE_FACTORS SU0019674 S00025692 CT findings:Normal | GOSE:NA | Gender:Female | Injury:1 month Age=36; PCS=NA SUBJECT_SAMPLE_FACTORS SU0019675 S00025693 CT findings:Normal | GOSE:6 | Gender:Male | Injury:1 month Age=55; PCS=10 SUBJECT_SAMPLE_FACTORS SU0019676 S00025694 CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month Age=23; PCS=- SUBJECT_SAMPLE_FACTORS SU0019677 S00025695 CT findings:Normal | GOSE:NA | Gender:Male | Injury:1 month Age=23; PCS=NA SUBJECT_SAMPLE_FACTORS SU0019678 S00025696 CT findings:Abnormal only | GOSE:7 | Gender:Male | Injury:1 month Age=53; PCS=1 SUBJECT_SAMPLE_FACTORS SU0019679 S00025697 CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month Age=23; PCS=1 SUBJECT_SAMPLE_FACTORS SU0019680 S00025698 CT findings:Normal | GOSE:NA | Gender:Male | Injury:1 month Age=28; PCS=NA SUBJECT_SAMPLE_FACTORS SU0019681 S00025699 CT findings:Normal | GOSE:7 | Gender:Female | Injury:1 month Age=21; PCS=3 SUBJECT_SAMPLE_FACTORS SU0019682 S00025700 CT findings:Normal | GOSE:NA | Gender:Female | Injury:1 month Age=66; PCS=NA SUBJECT_SAMPLE_FACTORS SU0019683 S00025701 CT findings:Normal | GOSE:6 | Gender:Female | Injury:1 month Age=24; PCS=3 SUBJECT_SAMPLE_FACTORS SU0019684 S00025702 CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month Age=52; PCS=- SUBJECT_SAMPLE_FACTORS SU0019685 S00025703 CT findings:Abnormal only | GOSE:7 | Gender:Male | Injury:1 month Age=24; PCS=3 SUBJECT_SAMPLE_FACTORS SU0019686 S00025704 CT findings:Abnormal only | GOSE:6 | Gender:Male | Injury:1 month Age=44; PCS=12 SUBJECT_SAMPLE_FACTORS SU0019687 S00025705 CT findings:Normal | GOSE:8 | Gender:Female | Injury:1 month Age=30; PCS=1 SUBJECT_SAMPLE_FACTORS SU0019688 S00025706 CT findings:Abnormal only | GOSE:8 | Gender:Male | Injury:1 month Age=57; PCS=- SUBJECT_SAMPLE_FACTORS SU0019689 S00025707 CT findings:Normal | GOSE:5 | Gender:Female | Injury:1 month Age=27; PCS=10 SUBJECT_SAMPLE_FACTORS SU0019690 S00025708 CT findings:Normal | GOSE:7 | Gender:Female | Injury:1 month Age=19; PCS=1 SUBJECT_SAMPLE_FACTORS SU0019691 S00025709 CT findings:Normal | GOSE:5 | Gender:Female | Injury:1 month Age=22; PCS=11 SUBJECT_SAMPLE_FACTORS SU0019692 S00025710 CT findings:Normal | GOSE:8 | Gender:Female | Injury:1 month Age=34; PCS=8 SUBJECT_SAMPLE_FACTORS SU0019693 S00025711 CT findings:Normal | GOSE:7 | Gender:Female | Injury:1 month Age=41; PCS=3 SUBJECT_SAMPLE_FACTORS SU0019694 S00025712 CT findings:Normal | GOSE:7 | Gender:Male | Injury:1 month Age=42; PCS=6 SUBJECT_SAMPLE_FACTORS SU0019695 S00025713 CT findings:Normal | GOSE:6 | Gender:Male | Injury:1 month Age=37; PCS=8 SUBJECT_SAMPLE_FACTORS SU0019696 S00025714 CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month Age=62; PCS=1 SUBJECT_SAMPLE_FACTORS SU0019697 S00025715 CT findings:Normal | GOSE:5 | Gender:Male | Injury:1 month Age=48; PCS=14 SUBJECT_SAMPLE_FACTORS SU0019698 S00025716 CT findings:Normal | GOSE:NA | Gender:Female | Injury:1 month Age=41; PCS=NA SUBJECT_SAMPLE_FACTORS SU0019699 S00025717 CT findings:Abnormal only | GOSE:6 | Gender:Male | Injury:1 month Age=23; PCS=9 SUBJECT_SAMPLE_FACTORS SU0019700 S00025718 CT findings:Normal | GOSE:7 | Gender:Female | Injury:1 month Age=37; PCS=4 SUBJECT_SAMPLE_FACTORS SU0019701 S00025719 CT findings:Abnormal only | GOSE:6 | Gender:Female | Injury:1 month Age=28; PCS=5 SUBJECT_SAMPLE_FACTORS SU0019702 S00025720 CT findings:Normal | GOSE:6 | Gender:Male | Injury:1 month Age=24; PCS=1 SUBJECT_SAMPLE_FACTORS SU0019703 S00025721 CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month Age=28; PCS=- SUBJECT_SAMPLE_FACTORS SU0019704 S00025722 CT findings:Normal | GOSE:7 | Gender:Male | Injury:1 month Age=18; PCS=5 SUBJECT_SAMPLE_FACTORS SU0019705 S00025723 CT findings:Normal | GOSE:7 | Gender:Male | Injury:1 month Age=37; PCS=1 SUBJECT_SAMPLE_FACTORS SU0019706 S00025724 CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month Age=21; PCS=- SUBJECT_SAMPLE_FACTORS SU0019707 S00025725 CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month Age=28; PCS=- SUBJECT_SAMPLE_FACTORS SU0019708 S00025726 CT findings:Normal | GOSE:NA | Gender:Male | Injury:1 month Age=31; PCS=NA SUBJECT_SAMPLE_FACTORS SU0019709 S00025727 CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month Age=27; PCS=- SUBJECT_SAMPLE_FACTORS SU0019710 S00025728 CT findings:Normal | GOSE:7 | Gender:Male | Injury:1 month Age=48; PCS=13 SUBJECT_SAMPLE_FACTORS SU0019711 S00025729 CT findings:Normal | GOSE:NA | Gender:Male | Injury:1 month Age=41; PCS=15 SUBJECT_SAMPLE_FACTORS SU0019712 S00025730 CT findings:Normal | GOSE:6 | Gender:Female | Injury:1 month Age=24; PCS=6 SUBJECT_SAMPLE_FACTORS SU0019713 S00025731 CT findings:Abnormal only | GOSE:5 | Gender:Male | Injury:1 month Age=45; PCS=14 SUBJECT_SAMPLE_FACTORS SU0019714 S00025732 CT findings:Normal | GOSE:6 | Gender:Male | Injury:1 month Age=52; PCS=8 SUBJECT_SAMPLE_FACTORS SU0019715 S00025733 CT findings:Normal | GOSE:6 | Gender:Male | Injury:1 month Age=32; PCS=9 SUBJECT_SAMPLE_FACTORS SU0019716 S00025734 CT findings:Abnormal only | GOSE:7 | Gender:Male | Injury:1 month Age=67; PCS=3 SUBJECT_SAMPLE_FACTORS SU0019717 S00025735 CT findings:Normal | GOSE:5 | Gender:Female | Injury:1 month Age=22; PCS=11 SUBJECT_SAMPLE_FACTORS SU0019718 S00025736 CT findings:Normal | GOSE:6 | Gender:Female | Injury:1 month Age=48; PCS=7 SUBJECT_SAMPLE_FACTORS SU0019719 S00025737 CT findings:Normal | GOSE:5 | Gender:Male | Injury:1 month Age=50; PCS=7 SUBJECT_SAMPLE_FACTORS SU0019720 S00025738 CT findings:Normal | GOSE:6 | Gender:Male | Injury:1 month Age=22; PCS=12 SUBJECT_SAMPLE_FACTORS SU0019721 S00025739 CT findings:Normal | GOSE:5 | Gender:Male | Injury:1 month Age=39; PCS=7 SUBJECT_SAMPLE_FACTORS SU0019722 S00025740 CT findings:Normal | GOSE:6 | Gender:Female | Injury:1 month Age=33; PCS=7 SUBJECT_SAMPLE_FACTORS SU0019723 S00025741 CT findings:Normal | GOSE:6 | Gender:Male | Injury:1 month Age=57; PCS=3 SUBJECT_SAMPLE_FACTORS SU0019724 S00025742 CT findings:Abnormal only | GOSE:5 | Gender:Female | Injury:1 month Age=31; PCS=13 SUBJECT_SAMPLE_FACTORS SU0019725 S00025743 CT findings:Normal | GOSE:7 | Gender:Male | Injury:1 month Age=76; PCS=1 SUBJECT_SAMPLE_FACTORS SU0019726 S00025744 CT findings:Normal | GOSE:6 | Gender:Male | Injury:1 month Age=27; PCS=10 SUBJECT_SAMPLE_FACTORS SU0019727 S00025745 CT findings:Normal | GOSE:6 | Gender:Male | Injury:1 month Age=48; PCS=9 SUBJECT_SAMPLE_FACTORS SU0019728 S00025746 CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month Age=50; PCS=- SUBJECT_SAMPLE_FACTORS SU0019729 S00025747 CT findings:Abnormal only | GOSE:7 | Gender:Male | Injury:1 month Age=23; PCS=4 SUBJECT_SAMPLE_FACTORS SU0019730 S00025748 CT findings:Normal | GOSE:6 | Gender:Female | Injury:1 month Age=27; PCS=6 SUBJECT_SAMPLE_FACTORS SU0019731 S00025749 CT findings:Normal | GOSE:6 | Gender:Female | Injury:1 month Age=51; PCS=11 SUBJECT_SAMPLE_FACTORS SU0019732 S00025750 CT findings:Normal | GOSE:7 | Gender:Female | Injury:1 month Age=18; PCS=3 SUBJECT_SAMPLE_FACTORS SU0019733 S00025751 CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month Age=25; PCS=1 SUBJECT_SAMPLE_FACTORS SU0019734 S00025752 CT findings:Normal | GOSE:5 | Gender:Female | Injury:1 month Age=55; PCS=9 SUBJECT_SAMPLE_FACTORS SU0019735 S00025753 CT findings:Normal | GOSE:7 | Gender:Female | Injury:1 month Age=22; PCS=9 SUBJECT_SAMPLE_FACTORS SU0019736 S00025754 CT findings:Normal | GOSE:5 | Gender:Male | Injury:1 month Age=28; PCS=7 SUBJECT_SAMPLE_FACTORS SU0019737 S00025755 CT findings:Abnormal only | GOSE:7 | Gender:Male | Injury:1 month Age=53; PCS=2 SUBJECT_SAMPLE_FACTORS SU0019738 S00025756 CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month Age=35; PCS=- SUBJECT_SAMPLE_FACTORS SU0019739 S00025757 CT findings:Normal | GOSE:7 | Gender:Male | Injury:1 month Age=30; PCS=8 SUBJECT_SAMPLE_FACTORS SU0019740 S00025758 CT findings:Normal | GOSE:7 | Gender:Female | Injury:1 month Age=31; PCS=3 SUBJECT_SAMPLE_FACTORS SU0019741 S00025759 CT findings:Normal | GOSE:7 | Gender:Male | Injury:1 month Age=84; PCS=1 SUBJECT_SAMPLE_FACTORS SU0019742 S00025760 CT findings:Normal | GOSE:7 | Gender:Male | Injury:1 month Age=51; PCS=3 SUBJECT_SAMPLE_FACTORS SU0019743 S00025761 CT findings:Normal | GOSE:7 | Gender:Male | Injury:1 month Age=44; PCS=4 SUBJECT_SAMPLE_FACTORS SU0019744 S00025762 CT findings:Abnormal only | GOSE:8 | Gender:Male | Injury:1 month Age=77; PCS=2 SUBJECT_SAMPLE_FACTORS SU0019745 S00025763 CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month Age=25; PCS=- SUBJECT_SAMPLE_FACTORS SU0019746 S00025764 CT findings:Normal | GOSE:6 | Gender:Male | Injury:1 month Age=21; PCS=7 SUBJECT_SAMPLE_FACTORS SU0019619 S00025765 CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months Age=46; PCS=15 SUBJECT_SAMPLE_FACTORS SU0019620 S00025766 CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months Age=18; PCS=- SUBJECT_SAMPLE_FACTORS SU0019621 S00025767 CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months Age=36; PCS=2 SUBJECT_SAMPLE_FACTORS SU0019622 S00025768 CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months Age=63; PCS=2 SUBJECT_SAMPLE_FACTORS SU0019623 S00025769 CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months Age=51; PCS=14 SUBJECT_SAMPLE_FACTORS SU0019624 S00025770 CT findings:Abnormal only | GOSE:8 | Gender:Male | Injury:3 months Age=28; PCS=5 SUBJECT_SAMPLE_FACTORS SU0019625 S00025771 CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months Age=31; PCS=8 SUBJECT_SAMPLE_FACTORS SU0019626 S00025772 CT findings:Normal | GOSE:5 | Gender:Female | Injury:3 months Age=29; PCS=9 SUBJECT_SAMPLE_FACTORS SU0019627 S00025773 CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months Age=58; PCS=- SUBJECT_SAMPLE_FACTORS SU0019628 S00025774 CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months Age=18; PCS=- SUBJECT_SAMPLE_FACTORS SU0019629 S00025775 CT findings:Normal | GOSE:6 | Gender:Male | Injury:3 months Age=31; PCS=11 SUBJECT_SAMPLE_FACTORS SU0019630 S00025776 CT findings:Abnormal only | GOSE:4 | Gender:Male | Injury:3 months Age=62; PCS=16 SUBJECT_SAMPLE_FACTORS SU0019631 S00025777 CT findings:Normal | GOSE:6 | Gender:Male | Injury:3 months Age=50; PCS=2 SUBJECT_SAMPLE_FACTORS SU0019632 S00025778 CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months Age=28; PCS=2 SUBJECT_SAMPLE_FACTORS SU0019633 S00025779 CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months Age=57; PCS=7 SUBJECT_SAMPLE_FACTORS SU0019634 S00025780 CT findings:Normal | GOSE:5 | Gender:Male | Injury:3 months Age=34; PCS=9 SUBJECT_SAMPLE_FACTORS SU0019635 S00025781 CT findings:Normal | GOSE:8 | Gender:Female | Injury:3 months Age=62; PCS=1 SUBJECT_SAMPLE_FACTORS SU0019636 S00025782 CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months Age=18; PCS=1 SUBJECT_SAMPLE_FACTORS SU0019637 S00025783 CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months Age=85; PCS=- SUBJECT_SAMPLE_FACTORS SU0019638 S00025784 CT findings:Abnormal only | GOSE:6 | Gender:Male | Injury:3 months Age=58; PCS=8 SUBJECT_SAMPLE_FACTORS SU0019639 S00025785 CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months Age=72; PCS=1 SUBJECT_SAMPLE_FACTORS SU0019640 S00025786 CT findings:Abnormal only | GOSE:7 | Gender:Male | Injury:3 months Age=37; PCS=3 SUBJECT_SAMPLE_FACTORS SU0019641 S00025787 CT findings:Abnormal only | GOSE:7 | Gender:Male | Injury:3 months Age=37; PCS=16 SUBJECT_SAMPLE_FACTORS SU0019642 S00025788 CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months Age=27; PCS=5 SUBJECT_SAMPLE_FACTORS SU0019643 S00025789 CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months Age=21; PCS=5 SUBJECT_SAMPLE_FACTORS SU0019644 S00025790 CT findings:Normal | GOSE:8 | Gender:Female | Injury:3 months Age=22; PCS=- SUBJECT_SAMPLE_FACTORS SU0019645 S00025791 CT findings:Abnormal only | GOSE:8 | Gender:Male | Injury:3 months Age=42; PCS=- SUBJECT_SAMPLE_FACTORS SU0019646 S00025792 CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months Age=44; PCS=12 SUBJECT_SAMPLE_FACTORS SU0019647 S00025793 CT findings:Normal | GOSE:8 | Gender:Female | Injury:3 months Age=32; PCS=- SUBJECT_SAMPLE_FACTORS SU0019648 S00025794 CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months Age=53; PCS=2 SUBJECT_SAMPLE_FACTORS SU0019649 S00025795 CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months Age=24; PCS=4 SUBJECT_SAMPLE_FACTORS SU0019650 S00025796 CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months Age=46; PCS=12 SUBJECT_SAMPLE_FACTORS SU0019651 S00025797 CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months Age=66; PCS=1 SUBJECT_SAMPLE_FACTORS SU0019652 S00025798 CT findings:Normal | GOSE:4 | Gender:Male | Injury:3 months Age=25; PCS=8 SUBJECT_SAMPLE_FACTORS SU0019653 S00025799 CT findings:Normal | GOSE:6 | Gender:Female | Injury:3 months Age=25; PCS=10 SUBJECT_SAMPLE_FACTORS SU0019654 S00025800 CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months Age=66; PCS=3 SUBJECT_SAMPLE_FACTORS SU0019655 S00025801 CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months Age=18; PCS=1 SUBJECT_SAMPLE_FACTORS SU0019656 S00025802 CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months Age=20; PCS=- SUBJECT_SAMPLE_FACTORS SU0019657 S00025803 CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months Age=70; PCS=6 SUBJECT_SAMPLE_FACTORS SU0019658 S00025804 CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months Age=23; PCS=2 SUBJECT_SAMPLE_FACTORS SU0019659 S00025805 CT findings:Normal | GOSE:8 | Gender:Female | Injury:3 months Age=45; PCS=- SUBJECT_SAMPLE_FACTORS SU0019660 S00025806 CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months Age=24; PCS=4 SUBJECT_SAMPLE_FACTORS SU0019661 S00025807 CT findings:Abnormal only | GOSE:7 | Gender:Male | Injury:3 months Age=66; PCS=8 SUBJECT_SAMPLE_FACTORS SU0019662 S00025808 CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months Age=37; PCS=3 SUBJECT_SAMPLE_FACTORS SU0019663 S00025809 CT findings:Normal | GOSE:6 | Gender:Male | Injury:3 months Age=57; PCS=- SUBJECT_SAMPLE_FACTORS SU0019664 S00025810 CT findings:Normal | GOSE:6 | Gender:Male | Injury:3 months Age=36; PCS=13 SUBJECT_SAMPLE_FACTORS SU0019665 S00025811 CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months Age=20; PCS=- SUBJECT_SAMPLE_FACTORS SU0019666 S00025812 CT findings:Normal | GOSE:5 | Gender:Male | Injury:3 months Age=35; PCS=15 SUBJECT_SAMPLE_FACTORS SU0019667 S00025813 CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months Age=40; PCS=- SUBJECT_SAMPLE_FACTORS SU0019668 S00025814 CT findings:Normal | GOSE:5 | Gender:Female | Injury:3 months Age=43; PCS=8 SUBJECT_SAMPLE_FACTORS SU0019669 S00025815 CT findings:Normal | GOSE:5 | Gender:Female | Injury:3 months Age=21; PCS=10 SUBJECT_SAMPLE_FACTORS SU0019670 S00025816 CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months Age=27; PCS=7 SUBJECT_SAMPLE_FACTORS SU0019671 S00025817 CT findings:Abnormal only | GOSE:7 | Gender:Female | Injury:3 months Age=80; PCS=4 SUBJECT_SAMPLE_FACTORS SU0019672 S00025818 CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months Age=29; PCS=11 SUBJECT_SAMPLE_FACTORS SU0019673 S00025819 CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months Age=38; PCS=2 SUBJECT_SAMPLE_FACTORS SU0019674 S00025820 CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months Age=36; PCS=11 SUBJECT_SAMPLE_FACTORS SU0019675 S00025821 CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months Age=55; PCS=12 SUBJECT_SAMPLE_FACTORS SU0019676 S00025822 CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months Age=23; PCS=- SUBJECT_SAMPLE_FACTORS SU0019677 S00025823 CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months Age=23; PCS=10 SUBJECT_SAMPLE_FACTORS SU0019678 S00025824 CT findings:Abnormal only | GOSE:7 | Gender:Male | Injury:3 months Age=53; PCS=2 SUBJECT_SAMPLE_FACTORS SU0019679 S00025825 CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months Age=23; PCS=- SUBJECT_SAMPLE_FACTORS SU0019680 S00025826 CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months Age=28; PCS=- SUBJECT_SAMPLE_FACTORS SU0019681 S00025827 CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months Age=21; PCS=5 SUBJECT_SAMPLE_FACTORS SU0019682 S00025828 CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months Age=66; PCS=3 SUBJECT_SAMPLE_FACTORS SU0019683 S00025829 CT findings:Normal | GOSE:5 | Gender:Female | Injury:3 months Age=24; PCS=14 SUBJECT_SAMPLE_FACTORS SU0019684 S00025830 CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months Age=52; PCS=- SUBJECT_SAMPLE_FACTORS SU0019685 S00025831 CT findings:Abnormal only | GOSE:7 | Gender:Male | Injury:3 months Age=24; PCS=4 SUBJECT_SAMPLE_FACTORS SU0019686 S00025832 CT findings:Abnormal only | GOSE:7 | Gender:Male | Injury:3 months Age=44; PCS=9 SUBJECT_SAMPLE_FACTORS SU0019687 S00025833 CT findings:Normal | GOSE:8 | Gender:Female | Injury:3 months Age=30; PCS=3 SUBJECT_SAMPLE_FACTORS SU0019688 S00025834 CT findings:Abnormal only | GOSE:8 | Gender:Male | Injury:3 months Age=57; PCS=- SUBJECT_SAMPLE_FACTORS SU0019689 S00025835 CT findings:Normal | GOSE:6 | Gender:Female | Injury:3 months Age=27; PCS=10 SUBJECT_SAMPLE_FACTORS SU0019690 S00025836 CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months Age=19; PCS=10 SUBJECT_SAMPLE_FACTORS SU0019691 S00025837 CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months Age=22; PCS=5 SUBJECT_SAMPLE_FACTORS SU0019692 S00025838 CT findings:Normal | GOSE:8 | Gender:Female | Injury:3 months Age=34; PCS=1 SUBJECT_SAMPLE_FACTORS SU0019693 S00025839 CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months Age=41; PCS=11 SUBJECT_SAMPLE_FACTORS SU0019694 S00025840 CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months Age=42; PCS=8 SUBJECT_SAMPLE_FACTORS SU0019695 S00025841 CT findings:Normal | GOSE:6 | Gender:Male | Injury:3 months Age=37; PCS=13 SUBJECT_SAMPLE_FACTORS SU0019696 S00025842 CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months Age=62; PCS=2 SUBJECT_SAMPLE_FACTORS SU0019697 S00025843 CT findings:Normal | GOSE:5 | Gender:Male | Injury:3 months Age=48; PCS=10 SUBJECT_SAMPLE_FACTORS SU0019698 S00025844 CT findings:Normal | GOSE:6 | Gender:Female | Injury:3 months Age=41; PCS=15 SUBJECT_SAMPLE_FACTORS SU0019699 S00025845 CT findings:Abnormal only | GOSE:6 | Gender:Male | Injury:3 months Age=23; PCS=10 SUBJECT_SAMPLE_FACTORS SU0019700 S00025846 CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months Age=37; PCS=8 SUBJECT_SAMPLE_FACTORS SU0019701 S00025847 CT findings:Abnormal only | GOSE:6 | Gender:Female | Injury:3 months Age=28; PCS=1 SUBJECT_SAMPLE_FACTORS SU0019702 S00025848 CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months Age=24; PCS=6 SUBJECT_SAMPLE_FACTORS SU0019703 S00025849 CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months Age=28; PCS=- SUBJECT_SAMPLE_FACTORS SU0019704 S00025850 CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months Age=18; PCS=6 SUBJECT_SAMPLE_FACTORS SU0019705 S00025851 CT findings:Normal | GOSE:6 | Gender:Male | Injury:3 months Age=37; PCS=10 SUBJECT_SAMPLE_FACTORS SU0019706 S00025852 CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months Age=21; PCS=1 SUBJECT_SAMPLE_FACTORS SU0019707 S00025853 CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months Age=28; PCS=- SUBJECT_SAMPLE_FACTORS SU0019708 S00025854 CT findings:Normal | GOSE:5 | Gender:Male | Injury:3 months Age=31; PCS=15 SUBJECT_SAMPLE_FACTORS SU0019709 S00025855 CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months Age=27; PCS=- SUBJECT_SAMPLE_FACTORS SU0019710 S00025856 CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months Age=48; PCS=10 SUBJECT_SAMPLE_FACTORS SU0019711 S00025857 CT findings:Normal | GOSE:6 | Gender:Male | Injury:3 months Age=41; PCS=14 SUBJECT_SAMPLE_FACTORS SU0019712 S00025858 CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months Age=24; PCS=5 SUBJECT_SAMPLE_FACTORS SU0019713 S00025859 CT findings:Abnormal only | GOSE:5 | Gender:Male | Injury:3 months Age=45; PCS=10 SUBJECT_SAMPLE_FACTORS SU0019714 S00025860 CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months Age=52; PCS=2 SUBJECT_SAMPLE_FACTORS SU0019715 S00025861 CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months Age=32; PCS=5 SUBJECT_SAMPLE_FACTORS SU0019716 S00025862 CT findings:Abnormal only | GOSE:8 | Gender:Male | Injury:3 months Age=67; PCS=1 SUBJECT_SAMPLE_FACTORS SU0019717 S00025863 CT findings:Normal | GOSE:6 | Gender:Female | Injury:3 months Age=22; PCS=9 SUBJECT_SAMPLE_FACTORS SU0019718 S00025864 CT findings:Normal | GOSE:6 | Gender:Female | Injury:3 months Age=48; PCS=9 SUBJECT_SAMPLE_FACTORS SU0019719 S00025865 CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months Age=50; PCS=2 SUBJECT_SAMPLE_FACTORS SU0019720 S00025866 CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months Age=22; PCS=5 SUBJECT_SAMPLE_FACTORS SU0019721 S00025867 CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months Age=39; PCS=1 SUBJECT_SAMPLE_FACTORS SU0019722 S00025868 CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months Age=33; PCS=11 SUBJECT_SAMPLE_FACTORS SU0019723 S00025869 CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months Age=57; PCS=2 SUBJECT_SAMPLE_FACTORS SU0019724 S00025870 CT findings:Abnormal only | GOSE:6 | Gender:Female | Injury:3 months Age=31; PCS=5 SUBJECT_SAMPLE_FACTORS SU0019725 S00025871 CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months Age=76; PCS=5 SUBJECT_SAMPLE_FACTORS SU0019726 S00025872 CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months Age=27; PCS=10 SUBJECT_SAMPLE_FACTORS SU0019727 S00025873 CT findings:Normal | GOSE:6 | Gender:Male | Injury:3 months Age=48; PCS=7 SUBJECT_SAMPLE_FACTORS SU0019728 S00025874 CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months Age=50; PCS=- SUBJECT_SAMPLE_FACTORS SU0019729 S00025875 CT findings:Abnormal only | GOSE:8 | Gender:Male | Injury:3 months Age=23; PCS=3 SUBJECT_SAMPLE_FACTORS SU0019730 S00025876 CT findings:Normal | GOSE:6 | Gender:Female | Injury:3 months Age=27; PCS=2 SUBJECT_SAMPLE_FACTORS SU0019731 S00025877 CT findings:Normal | GOSE:5 | Gender:Female | Injury:3 months Age=51; PCS=13 SUBJECT_SAMPLE_FACTORS SU0019732 S00025878 CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months Age=18; PCS=5 SUBJECT_SAMPLE_FACTORS SU0019733 S00025879 CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months Age=25; PCS=- SUBJECT_SAMPLE_FACTORS SU0019734 S00025880 CT findings:Normal | GOSE:6 | Gender:Female | Injury:3 months Age=55; PCS=8 SUBJECT_SAMPLE_FACTORS SU0019735 S00025881 CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months Age=22; PCS=7 SUBJECT_SAMPLE_FACTORS SU0019736 S00025882 CT findings:Normal | GOSE:5 | Gender:Male | Injury:3 months Age=28; PCS=5 SUBJECT_SAMPLE_FACTORS SU0019737 S00025883 CT findings:Abnormal only | GOSE:7 | Gender:Male | Injury:3 months Age=53; PCS=3 SUBJECT_SAMPLE_FACTORS SU0019738 S00025884 CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months Age=35; PCS=- SUBJECT_SAMPLE_FACTORS SU0019739 S00025885 CT findings:Normal | GOSE:6 | Gender:Male | Injury:3 months Age=30; PCS=4 SUBJECT_SAMPLE_FACTORS SU0019740 S00025886 CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months Age=31; PCS=4 SUBJECT_SAMPLE_FACTORS SU0019741 S00025887 CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months Age=84; PCS=- SUBJECT_SAMPLE_FACTORS SU0019742 S00025888 CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months Age=51; PCS=3 SUBJECT_SAMPLE_FACTORS SU0019743 S00025889 CT findings:Normal | GOSE:6 | Gender:Male | Injury:3 months Age=44; PCS=9 SUBJECT_SAMPLE_FACTORS SU0019744 S00025890 CT findings:Abnormal only | GOSE:7 | Gender:Male | Injury:3 months Age=77; PCS=2 SUBJECT_SAMPLE_FACTORS SU0019745 S00025891 CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months Age=25; PCS=- SUBJECT_SAMPLE_FACTORS SU0019746 S00025892 CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months Age=21; PCS=6 #COLLECTION CO:COLLECTION_SUMMARY - #TREATMENT TR:TREATMENT_SUMMARY - #SAMPLEPREP SP:SAMPLEPREP_SUMMARY - SP:SAMPLEPREP_PROTOCOL_FILENAME A003 - Untargeted Metabolomics.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent CH:COLUMN_NAME Waters Acquity HSS T3 (50 x 2.1mm, 1.8um) #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE A003 - Untargeted Metabolomics.pdf #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 peak area normalized MS_METABOLITE_DATA_START Samples S00025660 S00025661 S00025662 S00025663 S00025664 S00025665 S00025666 S00025667 S00025668 S00025669 S00025670 S00025671 S00025672 S00025673 S00025674 S00025675 S00025676 S00025677 S00025678 S00025679 S00025680 S00025681 S00025682 S00025683 S00025684 S00025685 S00025686 S00025687 S00025688 S00025689 S00025690 S00025691 S00025692 S00025693 S00025694 S00025695 S00025696 S00025697 S00025698 S00025699 S00025700 S00025701 S00025702 S00025703 S00025704 S00025705 S00025706 S00025707 S00025708 S00025709 S00025710 S00025711 S00025712 S00025713 S00025714 S00025715 S00025716 S00025717 S00025718 S00025719 S00025720 S00025721 S00025722 S00025723 S00025724 S00025725 S00025726 S00025727 S00025728 S00025729 S00025730 S00025731 S00025732 S00025733 S00025734 S00025735 S00025788 S00025789 S00025790 S00025791 S00025792 S00025793 S00025794 S00025795 S00025796 S00025797 S00025798 S00025799 S00025800 S00025801 S00025802 S00025803 S00025804 S00025805 S00025806 S00025807 S00025808 S00025809 S00025810 S00025811 S00025812 S00025813 S00025814 S00025815 S00025816 S00025817 S00025818 S00025819 S00025820 S00025821 S00025822 S00025823 S00025824 S00025825 S00025826 S00025827 S00025828 S00025829 S00025830 S00025831 S00025832 S00025833 S00025834 S00025835 S00025836 S00025837 S00025838 S00025839 S00025840 S00025841 S00025842 S00025843 S00025844 S00025845 S00025846 S00025847 S00025848 S00025849 S00025850 S00025851 S00025852 S00025853 S00025854 S00025855 S00025856 S00025857 S00025858 S00025859 S00025860 S00025861 S00025862 S00025863 Factors CT findings:Normal | GOSE:7 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:6 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Female | Injury:1 month CT findings:Abnormal only | GOSE:6 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:7 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:7 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:6 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:7 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:NA | Gender:Male | Injury:1 month CT findings:Normal | GOSE:5 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:NA | Gender:Male | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:6 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:7 | Gender:Female | Injury:1 month CT findings:Abnormal only | GOSE:7 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:7 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:6 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:6 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:5 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:5 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:5 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:6 | Gender:Male | Injury:1 month CT findings:Abnormal only | GOSE:7 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:7 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:NA | Gender:Female | Injury:1 month CT findings:Normal | GOSE:6 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:NA | Gender:Male | Injury:1 month CT findings:Abnormal only | GOSE:7 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:NA | Gender:Male | Injury:1 month CT findings:Normal | GOSE:7 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:NA | Gender:Female | Injury:1 month CT findings:Normal | GOSE:6 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month CT findings:Abnormal only | GOSE:7 | Gender:Male | Injury:1 month CT findings:Abnormal only | GOSE:6 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Female | Injury:1 month CT findings:Abnormal only | GOSE:8 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:5 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:7 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:5 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:7 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:7 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:6 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:5 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:NA | Gender:Female | Injury:1 month CT findings:Abnormal only | GOSE:6 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:7 | Gender:Female | Injury:1 month CT findings:Abnormal only | GOSE:6 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:6 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:7 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:7 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:NA | Gender:Male | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:7 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:NA | Gender:Male | Injury:1 month CT findings:Normal | GOSE:6 | Gender:Female | Injury:1 month CT findings:Abnormal only | GOSE:5 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:6 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:6 | Gender:Male | Injury:1 month CT findings:Abnormal only | GOSE:7 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:5 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Female | Injury:3 months CT findings:Abnormal only | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:4 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:6 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months CT findings:Abnormal only | GOSE:7 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:6 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:6 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:5 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:5 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:5 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months CT findings:Abnormal only | GOSE:7 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months CT findings:Abnormal only | GOSE:7 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:5 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months CT findings:Abnormal only | GOSE:7 | Gender:Male | Injury:3 months CT findings:Abnormal only | GOSE:7 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Female | Injury:3 months CT findings:Abnormal only | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:6 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:6 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:5 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:6 | Gender:Female | Injury:3 months CT findings:Abnormal only | GOSE:6 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months CT findings:Abnormal only | GOSE:6 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:6 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:5 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:6 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months CT findings:Abnormal only | GOSE:5 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Male | Injury:3 months CT findings:Abnormal only | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:6 | Gender:Female | Injury:3 months 1-METHYLADENOSINE (M+H)+ 42736 51863 40668 50243 45055 84394 60549 50744 54130 73255 53688 45839 62437 51218 45165 58161 39862 51476 40344 68049 54087 47004 42922 35880 85086 54196 39203 35914 34109 59319 41313 44992 35308 54741 43600 71598 72060 68530 57413 53124 98817 20476 84119 57579 64929 69589 62556 55044 24484 49270 56025 46310 38965 44257 51224 34383 48357 26850 42515 34590 46621 48049 374893 53320 54068 34960 52147 49978 52131 61632 48705 45379 85081 85583 52843 36669 42574 41136 50229 56268 91761 57086 45336 58399 69618 56869 40044 67614 54582 42873 49426 41564 35691 45854 57958 59559 49492 50161 40127 68996 53967 39083 36929 41921 47501 29873 50102 35644 248446 46760 42341 52726 45824 79374 47458 136151 58280 78131 45088 61111 48929 74806 41161 57469 53061 41755 106041 42808 34579 46710 46728 29735 47298 40616 31082 37909 53977 49313 542638 45873 59615 50050 49571 44082 53567 62690 50397 42950 50778 59456 44119 1-METHYLADENOSINE (M+NA)+ 81018 519 13513 6858 40380 927 907 50108 825 1-METHYLXANTHINE (M+H)+ 2251427 2553063 2991067 2428794 2833447 2864535 3057529 2453115 3079651 2376180 2990315 2801963 3164763 3234435 3124357 2798952 3065340 2383023 2724105 2822128 3098206 4156426 2551293 2461900 3094062 2928067 2993677 2960792 3617827 3150815 3106800 1950369 2592171 3099131 2676650 2888183 3209022 2567388 2053572 2724190 2581324 1878967 2330862 2531234 2581516 2617771 3080566 2560441 2753495 1720691 2909818 3095329 3089738 2662254 2936620 2661545 3035624 2222025 2745974 2928975 3045788 3156353 2399407 2741484 2523127 2880660 2975570 4151939 2691523 2862962 2777250 2495123 3224597 3023516 2889774 3240915 3324994 2083909 2947637 2652828 2823898 2252907 3174911 3200930 2816275 2846279 2193239 2300838 3278775 2597375 2316508 2867213 2875952 2558665 2821346 3235186 3146642 4016086 2639370 2811283 3225521 2454377 2331496 2846279 3336527 3274520 2767544 2816871 2962195 2673852 3031911 2621867 2937151 2637282 1937820 2668469 3416732 2758142 3096896 3274994 2100602 3030611 3255596 3576759 2172871 3101083 3196306 1926404 2655555 3180995 2274322 2772951 2527500 2846279 2315526 3106660 2859871 3237314 3664289 2810000 2663543 3063939 2764136 5091987 2945445 2949883 2766787 3404754 3203169 2053948 2279752 3212695 16:0 LYSO PC (M+H)+ 3056016 2662505 2641963 2010493 3994616 1612121 3175152 2869531 2812616 2238878 2791888 2330671 2972555 3200883 2094464 2550397 2991067 2359856 3506237 4871144 2436752 4165209 3559907 3085564 2819614 3713084 2442142 2797146 1729571 1662502 3858076 2364691 2816987 3574238 3290386 4757671 2634563 4507825 2770492 1560128 1527278 1281483 3697423 2412214 1838827 1714582 2830086 1726790 1422205 4467181 2371630 3491324 3038735 3492951 2671196 3627005 2224527 3541092 3495051 3111111 2170209 3856317 2724038 2902309 2641254 2864376 2504633 4072430 1650945 1872867 2972555 2411258 1324546 5982382 2981751 2038477 3824652 3134341 2838678 3425306 2972024 3080144 4554217 2616852 2964557 2550020 2273931 2488140 4367328 3046144 2931007 1745698 3296610 1456784 2532519 2669105 2615794 3721742 3571542 4157377 2095136 3593080 3349905 2299652 3987450 2534719 3283317 2192290 3153009 3308663 2940330 2623427 2972555 3687756 3461270 2891233 2911430 2235529 2769230 3204302 3463207 2321810 2562351 2436698 1039307 2929355 2653614 2351793 2749001 2408180 4060619 3848401 2346223 2600902 3113967 3757727 1986606 3305271 2566099 2847073 2894680 2520065 1914345 3002228 3138839 2088800 2226785 1419923 3166675 3630024 2118643 3447595 16:0 LYSO PC (M+NA)+ 619924 669200 697973 1803983 628770 817813 678707 674181 674802 705134 669738 630585 694834 745412 649546 618974 598978 684683 496111 682118 728724 576939 556589 705303 673470 559589 459536 478276 449902 517647 618109 563936 722917 312645 283678 788253 780737 848797 773561 716495 676236 701542 921812 834968 771893 691710 850813 693283 669631 291175 652087 889348 782938 661563 607221 670952 1759913 542645 648127 682395 471753 554844 664817 456336 469609 470608 603624 587536 404995 1650608 499215 590057 1300175 553774 665655 1842091 627688 614912 645222 655301 647574 626149 578089 604906 609330 649994 732774 659912 801279 760027 630622 706038 703908 867633 670950 681923 478172 509368 543550 575208 711038 652087 443281 405599 532477 490988 563203 509411 701997 254063 779348 755738 909138 821198 867842 864433 267365 819134 840059 845729 839110 790041 818973 722506 632740 731138 625684 838160 726407 1861962 618228 631455 725730 657698 602981 697978 381233 618638 460774 506012 548984 429708 395248 502664 561321 618793 1819050 1259789 663545 577077 711474 576274 16:0-18:0 PC (M+NA)+ 48866 77012 39817 51816 53551 51007 66642 58931 65106 68868 37925 66822 41425 47141 32933 58440 41823 63707 20752 67633 54261 66225 41229 46360 58927 60803 60014 55200 31951 44254 51945 36838 41993 63981 41194 31992 18:0 LYSO-PE (M+H)+ 131091 159029 155103 78613 229367 120181 233914 163679 166860 238939 163197 165263 215535 158115 113238 190832 166432 317629 227543 117747 295104 191449 185374 158205 199097 186307 142283 235060 193022 186014 159055 194974 112003 124373 255978 74511 88541 128633 62742 71673 102417 178738 149158 166874 155397 247585 91596 162220 216559 91538 170060 175781 177920 155910 178532 144650 89132 143198 117918 356581 190778 147976 142643 166352 141411 129948 169688 185010 208334 167211 253232 204915 126282 201572 250279 145997 157448 124152 151566 67766 171653 258969 140123 238802 163854 163434 123299 165842 135775 173231 149198 163159 250026 180270 74099 171367 145983 175398 161435 173199 123380 139909 92236 19745 154004 159400 182245 123389 177036 209011 127674 122012 95102 94614 155263 129892 110034 167743 114851 126665 237788 127995 172674 109065 2-DEOXY-D-GLUCOSE (M+NA)+ 66955 45300 41709 16507 28916 94711 10124 60282 70223 91057 63107 17854 100057 83196 102714 19754 52986 94949 47489 39617 8345 44785 51429 57348 46401 55697 59326 14582 54138 66334 8599 47375 74167 69992 85857 78763 66727 122944 36138 64664 61756 69376 56280 7301 36290 38696 27337 20:0 LYSO PC (M+H)+ 233098 203136 199952 133890 218293 36995 340274 267055 222350 136301 201779 147017 149081 303753 224427 164516 237149 226668 297571 192186 155672 298232 321238 136045 145182 314856 109775 229089 199240 84469 170346 215344 206605 216272 289422 243551 237445 189390 254933 190532 464381 182990 74264 103323 191550 274539 383772 93094 288296 193846 206906 194486 241433 181993 533255 182771 273253 97036 81171 170367 173605 255493 307350 30506 180542 33336 127875 106212 168349 304526 333641 213989 35105 245097 64546 237745 201213 106304 170819 310781 261712 117672 132258 196500 124023 203832 99925 166441 198412 115084 3-AMINOISOBUTYRIC ACID (M+H)+[-H2O] 12066 11816 8823 277051 13212 16169 7538 26846 8478 10109 27503 3924 18116 3221 6283 10645 17499 15338 5226 4744 14355 7487 7591 8457 148095 10018 17245 1713 16946 12593 3711 7425 34058 23682 4435 2830 11770 11741 12789 451639 14238 21423 9529 23297 16553 3760 4478 15583 9799 12057 21358 14383 13458 14647 8977 12727 4282 11508 1292 7989 2858 6157 140106 2479 10750 9631 4184 9303 29265 28938 5292 3-METHOXYTYROSINE (M+H)+ 30767 28010 23819 17471 40155 64847 41191 27782 31592 58842 28512 50761 17040 13860 28054 29342 32513 66322 39583 12702 31128 33760 16457 20061 28053 45675 27887 29545 13228 9450 19288 37330 33613 19665 32926 25935 46169 32377 45143 48654 40644 23068 42431 60574 17180 49983 37293 25601 56004 51267 19698 19733 36389 30521 15194 14272 30442 84696 51011 27829 40095 25471 22214 38947 18190 19965 25871 33432 30762 51221 41190 16841 32658 22977 37561 27038 33434 45299 27175 40880 24130 24814 45089 24103 10374 48030 16559 41113 26844 52603 46727 67322 41456 40805 66499 25800 32078 22000 21745 41603 49613 54124 4-ACETAMINOPHEN SULFATE (M+H)+ 78902 44745 107264 104936 77292 22268 195235 6435 1874 9268 39971 19161 54801 127640 14399 166214 63879 51535 11096 123106 180110 4047 3431 426100 203012 4-ACETAMINOPHEN SULFATE (M+NA)+ 6257 26603 15978 37858 41181 31188 8779 65096 2116 1366 17567 9226 25172 49032 5120 54190 19033 21312 17272 41217 57998 859 2140 98390 62874 4-PYRIDOXIC ACID (M+NA)+ 11996 8478 8307 13571 4668 8396 98191 4857 5151 4653 17389 3732 7831 4026 6305 4352 1431 6775 6767 7162 6896 265843 6652 96848 6071 6912 4586 4455 3146 6943 2264 6146 5138 4-QUINOLINECARBOXYLIC ACID #2 (M+H)+ 8612 13181 9590 22556 1011200 9831 10719 8757 55687 23488 3795 8872 27829 32600 24804 12093 9324 6330 21305 7603 19076 14142 11369 79103 9777 18561 14779 12696 30328 10502 19977 49979 23716 43925 16397 34948 8925 9409 55555 6675 17166 9189 9882 16200 20145 18327 8183 5817 26233 9362 16699 31489 4883 8253 11710 5993 8337 14061 14694 8763 894044 23934 1896 28304 8293 6822 9917 17232 8309 27617 15296 7432 7366 30773 8912 6136 2019493 16096 10419 25332 24901 33198 6467 6701 10891 33635 36646 16757 6893 10240 37739 7525 8542 11021 16141 91157 8351 25479 20085 53409 25713 17692 42272 61842 26283 45893 15001 39498 21808 7014 107662 12891 11087 21519 16715 17159 16649 11230 37396 3680 37339 17110 5404 13040 10603 15482 10719 3475 15510 13984 18823 1090923 12543 28600 46027 12883 8136 11534 12298 14197 31810 13960 36188 5'-METHYLTHIOADENOSINE (M+H)+ 23391 30474 37077 33627 42867 112750 61523 44017 34340 126026 66568 72290 99596 40425 46885 41571 46976 31011 53029 61299 39311 81655 31116 27530 65650 37668 32266 38973 29125 55706 31697 26063 55568 57123 42938 44124 54448 35423 66866 45273 58261 23053 39633 29242 30197 39854 39278 33244 40539 54341 52446 67978 21350 47040 34847 23443 27568 25637 30933 16025 17703 30691 33542 75275 28700 31068 25202 51129 35076 41821 47167 35783 8928 68415 25995 18835 26953 28416 33113 43950 43427 167853 56865 44817 46624 113367 47758 46016 106995 31642 44298 45740 49436 40408 34934 79696 59943 78315 29032 26959 67076 33576 33086 40550 45370 52374 16640 49715 51703 117430 49430 63837 101234 53414 33249 47976 80507 35943 48794 44324 29950 56905 57090 60413 29379 51216 81321 50763 35533 41673 33858 34699 27738 33997 30886 27037 32083 32073 47293 80873 31481 38943 37044 58519 49808 25952 59052 48336 41927 56247 55171 28580 5-AMINOPENTANOIC ACID (M+H)+ 2638293 2491129 2791332 2467590 3579641 2272257 1858098 2616651 1335429 3361406 2655538 2836973 2027755 3068773 2976376 3036184 2436234 1906816 2928961 3033099 3841188 2344487 2624387 2137945 3042533 3716466 2147257 2555088 3807873 3308512 2027623 3128249 2490754 2813421 2843822 1740916 5198 2227048 2048028 3395930 2994007 2210835 2600465 1943866 2408871 3211712 1277801 2112858 2101155 3136432 2557046 2545220 3282717 2982083 2577657 2206282 3521538 2607142 2552727 2925884 4097869 1906074 3186933 1821254 2755650 2204201 2408771 2496583 2905437 2657580 2455753 2801788 1909809 2453413 3649 3192517 2269042 3497840 3705424 2418989 2634384 2024072 1902535 2632766 3202042 2261859 2833863 2989002 4012378 3175211 2541230 1905713 2985924 3427085 2062611 2822506 ACETAMINOPHEN (TN TYLENOL) (M+H)+ 7728 2278 39912 3050267 40714 18835 1727853 12481132 4375 7166840 6740856 10210 7441 2242 7998 349597 9752 4976 1437512 26411 19792 5958 13237566 1884 7572 485513 788966 7294 4278 426940 1653 2954 232500 2820 2600 2423046 4157 6994676 5321000 2768 7557101 210469 3972 2444 6553 1078533 2807 5354468 84162 9476 3084 3986 3959614 2866 5442 91723 36262 3448650 669101 3131 4977 65102 2897 17050 6734 7932 13347 2035 7587345 13366 7711 4474 7923278 2733 142807 5787 5586 1910 2680 408611 6636 1241 372870 2938 4708277 7246195 ACETAMINOPHEN (TN TYLENOL) (M+NA)+ 1900 2893 13976 5556 1126468 4053 3070 2564 17129 7633 684261 5879 8707 4008 6239 4523110 8559 4259 3071551 2636019 4791 139 312 5709 62 117 25500 248 153 198 144 71 210 189841 182 217 6540 12224 121 127 1663 186 4846 115 94548 270 260050 355 418 647 180063 203 264903 6282 130 237 241 2176 356988 6686 1476169 6450 5405 4721 5649 7609 8502 3697 4087 2106 4620 1424745 2267 6721 6588 3237 30138 4253 2232 3196 9612 29165 6568 183 1032 186 244 132 182 102125 154 132 264 122742 276 3963 172 713 290 218 527 555 8416 241 103 12230 300 11014 171787 352 ADENOSINE 5'-MONOPHOSPHATE (M+H)+ 5699 11280 13555 2913 3443 4397 3076 3674 2258 3643 3288 5306 7786 6903 5484 2196 5101 8336 6098 2285 3062 5400 5761 3498 3938 16488 6699 3975 5628 2495 ADIPIC ACID (M+NA)+ 49277 57491 103312 91656 61769 93301 44603 43151 21454 10730 67029 310689 26039 41181 39470 10563 88621 41414 17083 11087 33511 15500 40132 47905 27446 48852 26515 59224 100311 19604 12557 36175 34388 69674 24611 62407 15803 42910 34779 19020 48198 38332 24886 48465 26943 16332 22407 11366 13183 122432 3108 49968 9512 17468 33242 57193 19691 16326 31784 24113 22962 11136 32263 23226 42251 24714 34626 131151 11295 30460 20408 28661 174054 12549 31101 13942 7267 25949 25144 21230 25462 35420 9736 42467 ASPARAGINE (M+H)+ 880 3353 2562 7403 2815 8420 5073 9437 2323 1482 2646 3873 6238 1717 11140 3534 21960 16169 9153 10578 6183 5197 3100 5108 4954 1677 5642 7024 2164 3235 2261 2358 2410 2058 27798 2779 2965 2218 2752 9742 5583 4088 6043 2517 10070 3005 4627 10242 3058 6353 7784 3885 2425 2042 5034 12674 5806 8880 18625 5392 10298 2306 1716 5773 2997 3811 5780 1811 6875 14823 1336 5350 2471 4864 958 1039 31424 8596 2662 2058 12322 8601 6818 17852 1565 7879 14609 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ 315022 342465 189414 357263 316326 347673 220063 140238 246864 280243 360511 243509 313617 255653 202362 395514 223476 461574 191060 355658 246274 263555 272108 289978 417184 261719 324804 212048 141550 330559 170380 149693 212504 290028 157253 210042 171665 141990 195172 224098 264376 353916 448594 252547 362427 260185 328019 236351 256695 287651 180240 318467 379575 320301 231151 277664 234683 221077 333530 226661 214880 199325 252792 262983 177326 225543 153910 251966 118145 329942 241146 176216 170959 346627 218507 249253 359727 269842 145411 252979 261499 351642 311237 168678 290240 224271 304225 249763 259243 202983 326574 340591 208873 366461 210614 413101 197018 169921 226187 161303 239653 274296 357014 152851 177495 362582 117771 190439 274296 257677 193734 205530 247455 266898 221959 220128 330973 343972 1627659 239507 374769 207610 293014 216049 257072 240413 214606 326112 394936 376873 267465 274651 350445 261624 260250 149797 193861 141360 306330 297840 218196 279004 173130 201706 226960 252867 256891 216047 276620 463388 273954 264217 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+ 473932 647517 269428 1327316 605244 337860 349710 100722 284191 419050 632602 231866 350809 351507 173155 570747 325416 737501 304622 660545 276138 346863 374134 341334 535347 403551 278628 737911 155866 600517 173140 276395 295442 336125 177884 230320 207088 227493 218045 265167 325817 370952 633370 268872 359366 302826 408161 307045 274758 489664 250964 375124 477504 442404 339955 275799 278921 224722 526414 289480 340897 203727 486111 300154 215321 283224 161880 896454 106557 282753 258280 228386 180078 670599 392053 303597 484190 281360 165465 325662 274404 690297 568972 147506 453379 207274 499208 206571 289936 166979 303548 196618 222056 346816 148794 427437 358927 303380 306329 189858 220387 275088 314591 133766 158308 462492 112182 260730 282810 338854 196958 218906 220427 310973 246859 233563 390001 359948 1641024 351348 453738 177544 267127 219216 282421 299360 237578 281739 486829 372910 292455 230797 325156 450808 464163 136120 191499 119848 378612 477001 239366 308074 187242 209373 186196 276353 249607 167850 304704 690554 369707 329161 BUTYRYLCARNITINE (*) (M+H)+ 34525 34549 48621 204573 115597 270166 40344 119910 95014 109019 33884 33171 151096 103690 64064 81408 181373 65138 156383 227028 98076 346375 131754 372317 142669 164393 133860 141667 194660 177036 153196 822475 217900 312472 213050 504342 241661 517867 644103 221631 190170 47337 108063 45567 104445 187587 99799 105923 35503 3087 24766 254939 308975 150620 186538 265272 112846 183541 97137 134879 170192 106166 78001 212964 148353 55228 93573 74085 20571 1169279 109532 77152 353723 87177 191360 61319 47136 81155 266517 49305 594747 39352 62000 53570 178453 47246 59856 294269 275629 50078 84170 75387 139768 139917 199463 147517 380925 75876 440677 879937 220662 42719 186423 111444 175605 310578 249825 240549 149781 473090 273900 170828 282054 134539 1330396 79318 59761 587096 129648 47954 168082 232592 39284 146486 32915 21298 58469 85170 188078 248906 83033 128629 65918 119779 100257 89559 118733 800219 44138 45396 28347 79262 352813 53058 303431 80227 78627 454324 55443 98082 CAFFEINE (M+NA)+ 20735 4808 11116 35063 4392 3288 1657 6045 8533 5247 34784 5144 19103 13583 12147 4598 1693 1049 7298 11795 1446 11908 22037 9181 10606 1466 5928 2081 3157 4561 5274 36682 24885 2565 6670 7920 32165 28339 4384 12530 22727 5028 22308 1522 13543 1124 5821 54974 8790 32966 19332 26764 3214 20922 1071 31129 2669 3629 747 11753 28460 9837 8379 2195 7199 10738 9462 678 29967 32658 5595 20489 5511 25149 3091 35966 10080 35046 8961 3303 8431 3274 34335 12867 949 15643 6318 CARNITINE (M+H)+ 77926 223173 70794 52144 367445 12961 122834 119195 297132 256693 1254903 480725 157713 2305105 1342417 4405538 5327013 1150996 5685969 204066 2285651 643769 1744437 956989 207831 977952 15609 251611 37796 110186 1911135 202468 2139738 123546 2334387 230182 192119 34205 211097 195218 220347 1498971 1380085 405305 705736 995641 526945 4077070 3684377 3311517 4537409 6349203 5006292 51347 316149 489825 145525 2057478 245008 57093 22612 132278 125401 17931 746040 1081963 1001670 1286886 550434 104832 182579 27181 736871 665631 52475 78556 219477 212935 288352 625611 101163 18096 507474 180181 838384 147426 1328730 1995782 1495545 599757 3333044 841876 5184639 293351 1416370 253160 4467071 1618063 278367 1641235 663082 1078700 90567 56140 220417 14422 92848 256895 424387 15381 142708 2653344 430715 808033 2762089 4313131 31346 3152369 2398903 164192 1839903 487199 256693 3475025 309022 4440702 3697042 3387261 164392 311949 230143 215034 146453 269727 350778 1100699 130936 1243636 106668 25372 87376 160605 670221 51350 35904 594275 681924 654429 77632 14549 181336 289204 CHOLESTEROL (M+H)+[-H2O] 329800 301816 281727 400260 388605 483998 325369 438638 330274 403627 382328 438071 386531 300887 397864 307663 233997 336324 276368 74691 338303 145937 224223 92153 325988 95528 355224 332925 282455 254052 275942 264922 283512 243028 283357 260323 300772 277208 361626 430502 365466 369032 366032 330572 317918 299468 301718 293591 285551 276127 254803 326493 291018 240594 238132 210939 253911 247609 260157 291693 215273 283471 325760 233802 253647 242413 264170 269707 271320 340479 229733 277384 272597 229202 345171 303794 213056 371675 291731 85598 491509 327153 72607 433675 335793 398968 415785 394958 221228 394248 283409 411040 234137 566801 416609 259740 200895 163392 237748 90714 446181 133111 345777 312534 261261 242250 307687 269032 260965 228197 347032 290199 331890 313407 384240 393386 306431 321593 346731 396735 279287 274769 332206 289040 276911 279542 230824 363236 274919 383777 246300 212332 240103 234422 247776 299268 262451 364708 296825 279101 382143 240422 263923 311261 329023 321771 266680 313676 328869 254638 374885 236420 CHOLINE M+ 3679 1700 1740 3345 2823 2285 4295 3128 3929 2950 2945 2489 2507 2006 4980 2150 3378 2414 2708 1319 2336 1917 2134 4633 3681 4884 2699 2074 3380 1488 2724 2840 3397 4305 1928 2825 1720 2011 2722 8387 1124 1499 1109 6475 2288 3692 1559 3238 3489 5502 5530 7207 2347 1519 2479 4303 2045 6746 2048 5629 4543 2358 1360 4082 2923 2564 2743 4242 6533 6794 4260 4202 6976 7468 7782 2405 4247 5937 6201 3181 3547 1132 2554 1497 2354 9682 2786 CHOLINE PHOSPHATE (M+H)+ 4193 14964 15899 9519 3975 6431 12480 8983 9559 7675 14667 11723 16324 5374 15984 6438 37721 30199 9846 23082 18420 4440 7183 14378 9694 9719 3662 6151 20229 22163 10505 4192 4888 8644 17219 14076 16135 3037 12699 15052 11485 4827 9748 26863 9203 9248 12157 17799 15661 8677 26784 35915 13823 16521 28123 6938 9370 7065 9512 2679 8771 11553 11129 19401 4192 12749 12418 13834 33963 9105 4897 9470 6674 9753 12502 9075 1989 12229 5135 9436 10472 7390 10353 19557 10662 11271 11515 10784 4757 6615 44046 8844 6309 11121 2829 4400 6930 5008 1797 7629 17301 17808 7809 7046 4614 8637 7662 12953 16450 9287 10006 6126 7368 10920 23167 10709 8327 3655 11283 21553 14131 27444 21506 8806 9963 4609 8032 9173 13626 2593 9085 8064 9375 4386 12866 14741 10446 23845 4163 12698 1244 CITRIC ACID (M+NA)+ 224413 290211 363292 482057 220813 223329 259547 177863 232403 313441 218163 535410 320162 259932 499592 348580 365279 252424 247124 372315 256487 360768 263621 244318 558316 353454 339625 255171 266389 432912 433936 274122 411625 332001 265079 288251 335605 591347 258922 326295 689317 213258 147664 418517 246496 368022 302992 229560 348789 358782 256408 152408 234687 208503 294847 244451 249441 254475 294695 326526 332294 199950 393603 282559 185155 286189 224353 363920 215964 320527 169632 306208 275140 144456 437302 200820 251980 164561 235267 173584 194907 299367 201176 199136 225977 287818 261502 315887 245627 351338 272404 172487 164701 249441 230361 321170 298464 313463 440228 187453 267755 195303 255600 203973 278271 232695 213957 281392 212845 185444 201859 147550 275137 157029 303982 261963 621099 279698 149784 284906 240287 318711 293721 188719 241349 266438 106777 278123 257712 181577 229371 187139 203783 241911 265736 247227 196847 223501 349333 286616 217643 272507 161741 162872 227052 159317 224696 249946 176087 167034 277379 103268 CREATINE (M+H)+ 262198 322452 546917 243155 125326 24973 616273 31974 142622 183505 104857 116376 108598 582259 166892 296260 377182 240859 561876 334577 270899 64708 205180 155414 17662 49492 68775 818647 234012 397539 289891 97295 52117 512710 405794 538887 354710 600548 259329 62816 491966 609138 531269 239328 625495 56841 450165 809123 127887 384434 367296 272964 464492 191427 305439 255951 229166 222718 398823 128624 156077 134536 258132 1026743 266989 250798 429800 277120 17056 526537 99705 198781 120688 224331 16089 254151 548262 199536 393195 335778 357044 350976 303876 269219 102251 240638 110577 182741 200821 109556 821105 161528 349432 277120 523004 166865 146632 597328 252600 751238 495943 655251 957595 216316 476206 872160 289629 661812 75409 281435 900781 92083 327233 331477 606381 231907 26478 165193 117396 185744 153223 160892 556479 447338 124377 16752 421027 195855 CREATININE (M+H)+ 7454 560219 7671 342718 541929 20347 827929 16543 22936 685195 917424 67035 840861 1127909 724505 35627 857173 802412 360764 3468 762916 310336 5980 240908 22429 358784 157445 116504 261062 350909 204439 220473 12730 707934 315867 311422 7953 389734 12884 662643 512893 649559 8416 554561 511966 250782 200851 608953 111620 521664 104243 375732 156025 6116 184839 238956 230748 124965 1740128 365880 962713 887890 1212311 91387 25628 826679 1239595 429070 304625 126136 314712 389624 665249 8323 9303 775529 225688 846547 11997 530161 32936 1008426 21161 924485 39987 605444 560486 40459 641612 69717 25085 12214 11126 165536 43495 183837 206801 182728 138738 126678 151904 130533 835348 378136 21520 12638 743057 321315 776024 559488 727236 6678 649169 21584 750648 618950 330254 437710 57318 151104 251510 15107 227355 253800 173516 561135 3010280 496998 674455 852455 999209 3359 1060782 373700 1392594 6256 5005 23075 23618 CYSTATHIONINE (M+H)+ 7511 6469 6185 7781 5915 6648 9586 13768 5369 4991 5650 6426 7046 7298 10883 7317 7095 8085 7891 5906 9459 8899 6865 5887 8786 9428 5631 5509 9228 9549 6687 6522 12153 5897 6169 5501 6425 7318 7037 6874 8536 5081 7294 7825 8764 12199 5560 4233 5864 5452 5916 8392 3951 5457 10097 8164 6896 6136 5254 5932 6462 5288 18502 8293 8346 6266 7776 6674 13133 6547 4647 7332 6029 7815 7799 7467 6505 4337 4389 6637 5950 6163 2031 6426 5978 5725 6030 6131 7333 6981 6720 14357 5860 7707 2851 CYSTEIC ACID (M+H)+ 1911 2383 7204 2254 4720 6468 2958 1934 4497 7133 32433 14182 6443 3183 4787 2267 5267 6452 9932 2030 3925 2550 3044 2992 1317 11814 5315 2134 11577 4489 3374 4955 4394 3302 10619 6634 11254 15849 4311 5823 7809 2860 5087 4241 3198 3862 2422 6717 5329 3423 6078 4054 11831 4917 5317 4082 3752 7866 2795 6932 18027 3996 1274 4148 3825 1386 10318 10440 3849 4811 19910 5452 7030 2446 8878 5531 19714 13822 4527 10781 7211 5212 5475 11988 3458 4238 9159 7327 4361 6019 7078 6625 7757 7929 8060 CYTIDINE 5'-DIPHOSPHOCHOLINE (M+K)+ 5791 8612 7295 8519 37766 9417 5325 35091 25270 23273 19849 36541 13929 20589 31337 29189 26426 10218 16277 16842 5380 11000 14092 11351 14541 7668 21189 10918 13709 22477 19227 37568 22947 14896 15605 11379 13672 51746 19853 31304 28473 37664 34025 18313 7172 4628 5464 16000 4063 3626 7217 30120 7219 11759 8719 33706 7062 12670 10073 13072 12403 11155 40217 7646 38746 9568 10690 8217 23660 46415 7696 18916 56691 8989 4594 2392 6144 11202 6929 14356 22966 16413 35682 10863 20318 17917 24245 22597 8191 10182 48592 11605 17145 16436 3440 11805 2786 2296 6306 24962 13433 15019 7787 24273 11370 8538 16560 9422 23663 51986 33421 33477 14161 8141 15129 7861 4680 3175 3344 5741 2901 9799 7545 9547 10451 4195 8855 4941 7121 25250 11632 7067 11649 9335 10334 8128 7513 15537 10673 10490 10614 10933 56467 28051 DECANOYLCARNITINE (*) (M+H)+ 8284 10379 5157 4809 8848 8873 12971 11909 22274 8299 8587 5265 10557 6233 10363 4091 23923 5451 7183 7735 4672 49262 12329 5203 5201 11161 21845 6834 4471 11241 9401 11830 18893 19476 23567 16825 15993 14825 5680 4295 13622 3080 8560 5613 12079 3643 4213 8862 8032 3913 18593 4004 5577 6589 8959 11698 40901 8684 22475 4952 8369 3226 10287 10054 21547 18999 6037 18399 5759 16566 8745 5910 28048 5973 12844 55068 15513 2851 7759 10099 12071 16418 11453 12394 18314 12048 3546 9436 15596 10736 7091 13110 19662 81196 10423 8562 11231 10970 14377 26254 3686 7631 8148 42064 10413 19708 13793 15849 9407 12273 7107 4781 14502 5929 11871 4182 4807 14145 5664 18592 10228 7912 9410 6622 25928 10103 24903 6987 11857 11033 37909 19537 27318 23695 28532 10146 6816 21650 4778 6019 11339 18065 24347 DECENOYLCARNITINE (*) (M+H)+ 8604 7089 33773 33644 27819 62493 18571 14309 50571 47254 38029 29174 26094 28364 38963 29527 58089 34073 11498 37697 21358 30742 76380 57788 34814 29129 24379 29129 15103 6048 9437 17139 4499 46324 17434 28445 18035 28981 29278 32764 14819 13063 34331 16206 21072 47033 26215 20464 118064 18543 8834 16153 28568 35637 23999 94098 26138 38450 12689 45760 52560 1910 21129 19580 41931 38069 35028 45788 51672 35911 78582 18345 45224 24456 20113 32292 55333 51732 18433 25301 72181 26354 14272 17478 138571 44625 11781 51195 18947 60790 32596 36740 38890 10250 71679 49301 16003 39299 32705 58360 39655 15196 15276 13202 9912 30897 20890 30710 32801 43126 24001 31488 32801 53534 23128 37338 53044 33789 62885 99143 52016 31783 24853 30098 44610 36213 23601 31332 46474 53484 47686 21258 DODECENOYLCARNITINE (*) II M+ 22112 30259 29551 23610 47425 12729 54926 19245 38906 15191 81745 101424 113082 30511 17385 109687 59742 77612 76909 12939 96871 36439 36193 148165 46910 21752 22854 32342 187406 302130 84268 95508 83154 21444 40436 15562 14233 12053 36229 97957 93967 130186 9908 10091 47366 61939 8282 9872 34850 16271 122736 204869 67341 131400 56553 16134 29798 32084 83512 168114 27224 935263 118524 237502 69932 185343 17428 12681 42329 15182 93552 57711 10182 17017 6205 25547 39425 51219 149212 26364 97264 57321 98438 26682 6838 112250 54788 10174 227709 11168 9832 30205 69820 28195 20407 14894 77192 118688 37941 32597 4135 31430 23139 48367 36693 7566 25857 20334 11764 3939 27878 48855 21175 74271 24679 68777 75355 42426 53613 47109 100995 38434 19752 11141 28555 156868 112227 9940 49223 61280 35519 28086 EDTA (M+NA)+ 547154 580609 615293 925128 619206 819408 1756389 762951 704362 718128 620548 955281 620863 857638 1512714 545665 452862 658960 1002398 970687 885752 622465 831818 787220 897992 543345 663089 745756 15579 609197 774466 659932 660421 577897 778569 831336 688927 805494 816373 819444 636724 508639 968292 782525 489981 634307 511496 712546 744445 667531 658111 604795 990098 619492 872189 610465 832368 453491 923375 627818 536654 653182 161250 826012 620502 524344 667160 686443 497164 417892 738983 786778 522984 766080 779351 330038 588046 804656 517051 626416 733788 687114 646647 741232 399863 773810 751012 819961 673756 731585 527677 617988 857259 812640 826525 847844 965591 773041 751729 468119 764291 546343 289989 802747 762186 507062 581478 524845 790663 949670 411243 563913 622681 2227799 647797 414483 682920 902930 519639 636771 456572 695671 843952 434091 889793 484466 941132 483000 761996 176388 688977 1102882 935908 746367 687537 633569 581055 521631 465985 320627 1270617 502660 387354 702506 664352 519749 623201 1464989 ELAIDIC ACID (M+H)+ 38364 52421 53161 46187 73910 45499 40587 54429 33719 34269 26028 39875 59623 68195 52997 40933 64919 59607 66533 43371 53356 66221 77690 52761 87599 65796 42918 63275 65837 68168 67537 75481 63114 42059 50919 92116 101807 67090 49101 42337 44030 28552 91438 38416 52470 77656 31880 66624 121652 49756 35386 58274 91305 57682 35446 66983 74405 83047 70568 73564 55360 72151 34866 42130 48414 55663 65668 34496 14838 45195 60583 44329 52567 49591 54666 37769 40767 33921 61150 52032 58303 37445 22995 40308 15623 20973 30197 25574 32201 41833 8808 34067 19887 34387 57008 35317 33684 61888 40438 15979 50182 21447 55004 58610 28030 38063 6810 13654 68036 13241 26540 14766 28738 37625 38493 19726 68690 27404 37676 21638 52412 38326 9800 25026 19003 13780 9573 28772 28090 49051 55507 69434 38415 59736 52206 29450 22596 27368 19529 42525 19396 7630 12344 16652 68363 21743 8996 40592 24280 38061 23616 EPIANDROSTERONE (M+H)+[-H2O] 2713 2570 5878 25198 1940 11775 2803 3621 10837 2330 13637 5697 3041 6359 1867 12130 7100 10123 7113 2741 13500 9472 16052 8445 18274 10080 5865 16957 5301 1540 14941 4139 2540 9738 4750 1126 1830 8158 1823 3818 6546 16129 9545 60943 4420 3070 4172 4905 4690 1245 8208 1518 2743 6503 3078 33952 6709 2620 4041 5260 8233 13431 1008 3850 4289 8408 2979 13081 10328 5915 8123 11938 3253 4073 11327 17826 1707 3081 12765 10017 2217 2169 14008 2545 7842 1427 2284 5861 1611 5720 3211 589 3855 1095 4339 19457 8750 81563 5877 4734 3351 2363 3373 7526 5581 EPIBRASSINOLIDE [ISTD] (M+NA)+ 83659 93569 127922 129053 148254 186702 226370 257073 313117 346169 400978 451358 468163 449604 428703 412951 295400 257617 213869 189228 13643 138970 89471 111427 127033 137941 166183 212819 249317 269474 344514 364571 412341 444624 440230 393921 399597 345087 290946 242962 211825 31677 143790 GAMMA-LINOLENIC ACID (M+NA)+ 12780 14841 9804 12521 14581 12571 7622 8818 11356 15572 14102 9314 19382 11772 15096 13968 5753 16047 7655 13847 12479 11848 11922 14422 11603 10097 21974 7813 11979 51135 11010 13745 18564 26824 5733 11887 13226 20241 9938 7112 27451 25112 19861 17087 20013 14723 21310 6269 16612 21460 10295 12334 33956 43490 10200 10766 19368 12328 20397 19871 13751 4356 24450 13566 8253 14425 12574 16519 5805 9293 19833 13286 12346 30091 9154 18291 12866 9906 6968 13819 8160 21655 3488 3604 12113 7589 7682 9185 11172 5452 10308 5364 5976 12572 9103 22676 6163 3790 7600 7429 9131 8478 8528 8005 6937 24102 8785 3727 24794 2898 7388 4532 5783 7578 6427 16675 23816 12531 7671 15116 10410 11582 2713 9765 2699 5022 7202 14299 13658 8231 11707 19863 7478 13297 11595 6443 1584 9719 6023 7339 5484 2515 2824 3176 20395 8665 3191 10556 22553 6687 9429 GLUCOSE (2M+NA)+ 9235 9385 19188 20145 7955 6161 8002 12916 3739 10442 9036 8162 7139 13152 13671 40085 15236 12453 12125 12950 19621 17616 14765 6489 24760 19637 16077 9294 62325 4190 6575 3733 6717 3495 15333 6511 6873 22892 9755 4029 13637 20358 9477 29843 27484 65141 5127 9740 6225 17608 3135 15442 4468 11113 14127 7125 12623 3097 18087 8693 4329 9801 12485 21066 10595 10733 34004 7461 17162 22759 23268 11051 9425 301598 11293 3463 6875 1788 4698 7193 7079 16403 2749 5378 6461 15991 12269 32270 4075 24222 12453 GLUCOSE (M+NA)+ 360596 139873 372281 229801 295790 520882 192205 147596 186509 103776 329008 660570 92181 91649 192572 165773 373394 302439 262327 596116 323286 288451 194022 266214 275969 235520 42199 288035 47113 136228 129943 80463 660213 796181 247641 105106 257065 106959 134080 125221 235319 179461 211490 272083 295207 193524 720978 410928 337543 277371 345918 491965 394827 205517 795219 561400 145277 421252 1386583 139708 165990 146669 215417 127396 299187 282645 269262 255933 182904 262827 217847 229569 200568 120456 201586 326032 502258 511146 82210 216810 311882 92865 323389 105757 295599 114121 307866 456933 559862 344402 247357 191586 286810 234556 225308 377132 290830 475486 210995 128599 186272 278141 63676 40205 120975 150822 97692 159714 754997 287364 184985 128152 256644 154374 269428 386792 317642 221216 427826 192275 131284 269583 1213774 381426 265076 313372 248966 635712 231087 430701 540215 385969 170584 208757 1604794 122817 108578 166373 124062 169230 234714 159350 392834 187492 194364 167006 249531 280873 667088 63295 252329 62146 GLUTARYLCARNITINE (*) (M+H)+ 37837 36596 127946 113614 12759 224957 174843 51795 31930 208826 30760 48638 23442 33983 22043 28559 169910 116807 27810 41797 89063 43270 25690 11883 208741 77064 89437 37663 308490 43962 48641 97941 12721 111777 142124 35533 84664 54799 54022 26949 70924 61383 23865 GLYCEROL MYRISTATE (M+NA)+ 9138 14819 10075 5961 4344 13165 17058 13049 10749 7415 13311 8751 2483 6389 8075 3402 12556 6820 6759 10994 9334 9379 11224 5734 7734 9560 18863 8312 10893 11258 9280 11904 7611 5685 GLYCOCHENODEOXYCHOLIC ACID (M+H)+[-H2O] 781 270 620 205 1734 1126 29479 9272 3742 13211 3521 8213 14473 3635 5019 13624 600 3656 293 296 9840 5128 4642 7780 664 39176 16984 19310 4346 17727 717 14591 611 988 430 517 149 227 565 499 1933 3238 7443 5496 5469 100073 4681 3603 4035 4923 4593 105468 20859 2593 3708 2146 4686 5689 704 2086 147 310 755 1334 1217 6928 10876 16982 5848 3148 11818 1991 3559 14188 1821 5492 9047 351 171 6832 217 651 14226 1070 789 19947 10630 3705 6711 1409 562 1308 6925 1326 12138 913 10453 513 248 110 2290 8842 4603 3343 5429 4334 4033 7688 1856 8449 3040 129592 40737 111297 1558 3644 2660 2011 5289 GLYCOCHOLIC ACID (M+H)+[-H2O] 10906 14491 27450 40034 41343 30242 40622 3918 67051 24511 33184 15601 4846 17473 51644 14206 36307 16569 57660 50533 15095 58559 3181 12067 1516 2504 7447 4282 16493 6445 26647 39054 128418 1758 51927 1700 4870 17594 118182 2203 13689 5147 4700 29773 6862 79852 6402 4238 52677 17128 26321 7476 6931 26389 27055 22227 23553 17315 16247 98660 13596 58157 5696 32733 21913 27298 48805 15752 29014 6706 28215 84691 8098 30817 97492 1644 17249 2849 9082 139543 8279 36630 2342 16003 24714 7108 35962 26680 7149 11632 1672 52776 13561 7590 18457 109319 19413 22285 65582 66388 6194 21151 64563 20121 61600 84963 6984 31672 28597 GUANINE (M+H)+ 71896 67385 53230 15999 61964 54490 74432 20202 90295 70563 66862 76627 78019 28525 47892 101219 64784 24099 60810 34282 83080 83013 68679 28221 75008 75474 57616 75109 78113 51674 67175 1644 58577 56227 111936 47745 73900 6980 63966 72803 37785 8174 42190 52247 16218 74073 47412 80182 66506 64346 98475 60700 76034 74535 33518 76979 32809 53794 3868 44032 97995 54306 35030 56820 54900 85231 76029 61773 85494 59147 49394 55132 106931 84470 83525 122938 77028 48847 49296 68523 78135 92133 58825 78112 60150 94636 72940 81255 72259 102934 97263 26820 89593 56590 79479 62070 64348 62926 89879 59987 45876 77260 99276 72687 63272 112357 80725 37593 128085 53577 139466 97522 98060 68804 46706 91940 101718 25811 82221 50591 93901 45316 98455 131862 43469 60962 98291 65264 45792 58534 46412 39732 72076 50015 93824 142300 41635 63156 58818 75259 139749 99375 82213 70528 108479 152238 49633 72794 121043 HEXANOYLCARNITINE (*) M+ 45820 59711 104464 63817 148541 46271 49467 77569 126489 156595 52441 37411 138491 81353 148488 177555 50828 239244 291850 310707 112535 169297 357426 168442 138617 230079 105574 62314 172052 110948 50803 209520 117031 101645 61860 141618 151264 289456 193985 54934 156125 35812 16582 108252 51989 51410 59574 84679 199000 213945 106338 78702 86881 65027 134284 42160 67593 55453 94222 162069 365883 144040 206812 81291 71715 79125 68019 231798 246998 56635 3113814 280868 306075 71682 178321 341805 36366 43230 77064 103327 43440 158389 61177 86881 60098 86383 39971 80264 121161 65049 111618 51948 144439 104837 407991 229693 141173 107069 223244 234191 108821 21795 170549 93891 45255 140428 50065 28692 85632 66222 117542 81768 57785 113213 106259 78359 89635 11505 93350 28387 65199 154073 22620 98789 32494 31336 52994 44381 26831 76774 125644 88975 109969 94606 122975 217895 82988 152193 31952 126884 61743 43196 52381 122638 242400 330629 77921 164695 157832 83259 116678 HOMOGENTISIC ACID (M+H)+ 199070 259486 207138 182681 245049 225909 284885 162186 85205 122086 266734 163826 192415 641877 128138 210774 357054 540391 962037 61282 367694 247719 258795 164336 278669 138032 141185 356073 131081 490885 706877 290176 258424 138973 345786 202620 271945 243332 159115 150232 180357 255138 262758 155516 307765 494021 714327 407632 382015 143242 472303 186771 203975 178383 119845 213219 196143 150709 898054 299165 173731 225687 144225 186465 192324 279458 98860 119855 215490 424656 265706 104266 264170 88472 304696 201944 151076 295960 229441 340836 137986 190572 128523 234793 218153 239143 286434 102338 308590 191110 207716 204040 235063 98108 291414 118157 140574 104844 171644 131691 176008 91798 112699 151500 87584 111735 248589 66800 186618 175192 90081 146600 184628 211622 189947 255037 345334 183844 291580 114571 129275 165231 417486 125723 514162 105323 126805 114683 96439 117799 116755 293105 81088 199938 221207 159171 150424 96875 83366 178102 215306 205044 105088 215174 113699 101896 48981 HOMOVANILLIC ACID (M+H)+ 4446 11395 35990 9481 13592 10955 5479 22897 6029 12039 16894 19628 12340 6772 6694 13920 9824 32681 5770 34574 7057 10998 12761 18614 13708 4227 12477 9933 46181 12139 6361 365038 4673 13014 16490 17428 8636 7581 10855 3225 79828 14769 13515 2168 16668 9365 8838 10387 5753 13319 11539 6384 15886 8587 15869 10875 6809 12916 38822 12097 2305 16486 5952 3546 25741 27160 14833 23352 10925 11902 5603 15551 11205 16488 5255 9897 12508 26560 7350 6181 7083 13181 5733 6930 15895 19451 10850 9373 4887 11042 HYPOXANTHINE (M+H)+ 386803 824964 432357 519914 674604 5277875 364130 369086 384443 504481 653601 736647 429926 264845 511319 630735 554998 712149 328911 559722 633887 389730 612680 591810 608655 550071 534219 830922 5771702 417787 954558 701363 1007910 927407 637380 537868 402687 495976 295156 765673 589185 621537 395255 515278 733237 422978 686830 1731779 428648 857126 679071 758218 469867 1084185 1247828 1030510 629646 688417 775069 699552 569899 657304 414499 399810 647860 656532 1179946 460563 513206 664320 669491 463946 379247 296199 503643 816009 391799 627805 193478 538023 359417 248448 409785 517237 350469 614774 642197 446159 731245 314109 447853 415859 720249 571333 555352 340586 466231 459757 468825 716687 459476 566218 528891 500591 648053 403605 654684 413541 90940 546185 316491 461386 491550 356573 499899 717919 188517 363761 595257 347939 469563 623217 958743 576989 456467 367944 398868 34396 473606 387106 434114 226807 405644 ISO-BUTYRYLCARNITINE (*) (M+H)+ 180449 77973 84628 184588 442931 129300 384351 183358 998737 214434 117052 246099 573010 185206 229459 287550 257173 593812 277358 920527 337928 469342 329367 322620 683372 414189 155728 211030 536919 428613 478043 380608 545348 415039 248784 447759 172204 620822 157094 96868 194664 162894 341037 217131 244158 343481 13592 294977 929365 296260 278910 174911 395515 232363 158950 239556 341579 328606 779145 352610 252106 104571 441668 188557 91705 2176071 289402 341579 668188 296436 358791 140610 95144 468265 411290 108395 967335 249298 330845 218624 691412 206236 76421 501029 156839 317918 276435 253577 324468 963679 270829 649768 358385 860142 207748 312892 457924 279796 153949 178968 273500 340612 1032763 284206 616668 722974 297966 309614 133119 1098818 182779 76486 772496 140440 263315 184956 567043 282993 419255 457464 91553 9585 152447 159119 636932 468912 220663 307570 156969 399232 302419 651947 1296337 157157 220075 145895 595656 636593 187738 561963 322620 483031 858211 383084 311349 ISOLEUCINE (M+H)+ 22413112 54505086 52623669 19293952 65634257 22271396 59551882 44790978 62053603 26683712 33232141 23414443 31769577 30630739 56085248 59283468 62652440 52272411 47007310 67631403 58656047 70010762 42139846 45786418 51012517 54277380 23983413 25074255 60330928 63775902 77766607 44011286 82655827 32861977 36670243 79845461 77591275 59649771 32152466 80288098 76620101 55656911 68753597 61862346 67559149 62306372 71713879 48675044 52971895 41932917 49255015 50808905 35967670 52711088 51480696 57033274 24654350 43067421 56971559 42873965 43393889 26605395 36630718 35743669 18196904 38927209 57052950 51813566 50118102 52806665 41654833 43044350 49915752 50305457 48288345 42430771 28316377 20286154 53956091 66208257 59075988 18007338 57643347 67754453 28962801 37924942 24393577 24704417 36074862 54147746 55926319 27407177 59477011 20081606 50491545 75660992 32851301 56949875 44626038 55929912 54924572 44482047 18431691 54173126 67341281 59776290 59669309 27848803 38842378 85372146 39463011 36911476 46367449 34998334 75700756 36373945 85831227 70153596 99282600 84679269 84004452 33081313 68603448 38988200 48031760 53372396 27470093 36937523 23579754 57793604 49946006 53868692 48569635 51915389 50300321 44785522 18029357 49548649 26167744 14652400 44508912 48984094 19085944 63918275 27589918 47666400 38038232 58568567 66998284 42021868 41698532 28347183 ISOLEUCINE (M+NA)+ 311542 442394 304925 230211 658225 160283 321644 219536 364124 307443 418247 274878 302631 287315 447581 391272 368964 362248 395193 573332 380452 548152 424471 345237 364493 541000 381020 287789 486560 539339 522555 255974 558831 370794 190085 313899 371718 352104 372514 392472 486997 208037 109208 342287 250211 341009 345482 108550 409676 355071 305258 320999 438298 450102 370858 365502 430657 368055 508145 494266 410474 258622 337322 151775 313862 260004 513943 449440 328669 386312 348531 432036 416150 167390 414055 244250 414897 264461 256664 500364 324785 284968 362412 348761 314147 244757 293472 413407 269036 289635 282648 293652 281190 251504 465697 343595 319362 386990 350734 309579 284389 216763 364023 466803 294782 266536 271014 356675 466004 380580 258537 378384 292674 303260 342659 309789 341420 156788 397962 326161 364003 263252 363016 236480 259392 328608 161072 344281 379533 305829 349545 433863 306335 383900 326251 188494 350242 525407 136382 359976 325824 301831 448010 434241 408145 237016 428988 465849 256558 217474 353032 ISOVALERYLCARNITINE (*) (M+H)+ 290180 70101 130890 229326 71240 130967 239995 447887 146357 494509 351744 63788 234033 608161 379373 177719 163251 119771 293771 533714 434233 339857 217915 373268 441861 480954 122896 322588 75941 236037 787795 161966 193044 369627 369810 711753 235546 590108 278553 122074 247340 63862 198831 253050 206022 293847 132986 108273 242460 168433 241240 286488 229513 366245 150342 122871 490012 207290 217549 88829 146561 321015 313698 454450 290180 303695 514518 464176 726753 127120 199433 247809 443271 450791 122587 379779 84822 51962 121901 589058 64482 260947 150940 685293 433912 168421 233024 147986 339806 132497 271360 178067 130147 99609 162134 1021043 749367 202095 173610 500340 480114 237456 81777 366738 245058 220886 323022 235089 451829 404361 317687 286236 659152 113201 186730 98933 507503 81083 174001 160630 398654 293703 217971 290180 144103 79532 291098 120918 232448 246800 116825 422092 147383 317301 250859 98125 145782 294508 1075783 382231 151898 243616 276868 493769 661584 345433 103931 331272 279951 191879 216641 296440 KYNURENIC ACID (M+H)+ 27357 36932 34644 67304 35859 999007 36781 41193 63517 40595 18121 81744 86686 54317 40094 52386 110454 96168 55226 68358 68008 35779 99409 63351 55751 67313 100964 134220 124221 39986 97181 92662 102536 103635 82143 44904 150863 15423 67087 37587 51172 86975 54306 51899 48565 36811 25833 35882 36449 52051 53467 1758691 75766 40064 96082 37536 56576 57004 163733 62783 27018 30268 42390 76121 2406942 109700 53077 45680 64353 43680 61337 43423 36556 56274 68853 27371 67610 128927 53135 35268 45089 32800 180945 41126 42042 62606 58870 110632 74665 62347 49661 70939 90092 83983 65994 84434 21339 41652 240721 16838 96224 19384 51699 65812 73441 53128 200566 55783 32156 19005 36864 73904 23018 22210 39463 66685 75770 1955306 49415 97856 48796 72120 56942 57546 38957 41197 156989 61007 65317 KYNURENINE (M+H)+ 504621 433929 703630 669095 370481 1512764 666411 613998 531822 681986 806429 419563 1587216 516799 391801 413428 584779 398151 534505 1399689 576435 871372 457225 326994 993031 656153 492260 398878 793835 1015502 677119 455036 419044 1071271 816091 709321 645819 465538 557082 563750 1001943 262891 688954 552575 376721 506545 798179 416146 623231 382096 572096 1169676 616426 742622 551243 484401 587857 632638 350689 501352 725592 686678 430766 1510382 740536 720944 475781 603484 614711 691499 510191 483349 448391 892929 959266 645947 360167 402259 686153 785681 416455 1934687 741769 531429 462175 724303 878383 439334 1296721 529120 599380 893982 763801 301299 695837 1200928 722991 889466 507471 618351 853325 605661 605416 479502 654661 1167600 516317 658503 372230 570061 819857 739403 869199 640553 531367 663224 1148734 395713 832945 939414 515217 535856 958168 561712 511763 580039 1041639 1162428 936996 605962 464152 612166 428159 1281517 396272 477042 805792 646043 793412 985204 721590 1257900 658300 675216 691717 802304 676630 717379 527911 901921 1171870 682168 KYNURENINE (M+NA)+ 12662 18576 17141 9118 13175 16408 14625 18848 20445 10508 22894 16628 7120 10995 15543 13078 45089 14639 24475 25198 18039 19023 24374 18639 16916 10343 12853 21671 21020 14377 20136 21733 25263 5992 25081 25046 4922 14373 17996 14482 33818 20285 10562 9521 21009 10623 12161 14191 24358 11544 13031 20455 25142 8548 35301 16359 16225 12005 19591 3034 21807 31985 20285 22916 13425 16540 25085 18632 30864 17019 19176 13358 36214 15163 16615 26062 18955 28568 21294 43049 23611 26180 21653 24234 19066 22509 21309 30631 L-ARGININE (M+H)+ 7161 7600 4280 2972 3597 5831 6553 3489 8797 8185 4499 8125 1875 6550 7243 5321 3196 7029 2200 2515 7753 8928 4228 3825 9407 7572 2702 4513 2434 6052 7500 6111 3961 11903 3663 2975 5183 2725 9764 14938 10524 5402 11791 7877 6121 12381 3455 5037 6095 11078 5775 6037 2420 5893 2107 8836 3136 2193 3989 5937 4346 4585 5431 6850 4742 2719 4264 9393 4536 4579 9736 12034 2368 5054 2411 6825 7112 13173 5455 7356 2729 6956 6541 7038 4881 5109 3835 6881 6651 4245 8253 9910 4923 2448 4921 2104 4728 8931 6696 8450 4334 18253 4744 5598 7799 7409 7166 18121 7021 8285 10843 7573 8643 7795 14830 15435 5483 9427 5037 5250 3944 5532 6656 3466 9347 6360 3256 5265 3486 6350 5577 6584 13154 11555 5485 7004 L-ARGININE (M+NA)+ 4165 7360 4274 6285 6093 8472 6327 3663 8664 6351 5488 6863 4576 5935 8272 3462 3559 6620 6729 5843 4137 9573 4334 4324 3603 5330 3024 3902 3510 3857 5956 2053 4465 2296 3677 3892 6051 11004 7714 5022 6444 4833 3822 5453 6878 5034 4742 3890 5283 4471 5831 3165 5560 4629 4394 1894 3699 5713 5741 4208 6295 7636 4001 7629 5934 5766 4707 6466 5522 3893 6899 9674 3236 5773 1950 6253 4410 10330 6965 4832 6512 4128 5892 6661 6165 6107 3531 5828 6260 5335 4886 4383 4784 3548 3212 4738 4449 1333 7587 4338 3391 6981 3395 9278 5256 4256 7158 5645 9421 11347 6806 5264 6884 5330 6085 4943 4881 6986 4550 4269 9278 6127 2532 6272 3781 3473 2513 4185 5605 3853 7079 4709 4830 7735 6752 7207 6469 8567 9432 5392 6225 3447 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 3910954 4070716 3933504 3074139 3923372 4200811 4073165 3991226 3745542 4013204 3530486 3866758 3806001 3500764 3891338 3911070 3672338 3821729 3749154 3735055 3840743 3575295 3817936 4152177 3811353 3763665 4074033 4135341 3888727 4119533 3773652 4488022 4185786 3842943 3655045 3806416 3820532 4146991 4152733 4220727 3707563 2448958 4084462 3894518 3554639 3800806 4066365 4153044 4055622 3008103 3980279 3865946 4207091 4179705 3840649 3797348 3853641 4475116 4196171 4407172 4071486 3621802 4195449 3974425 3964753 3834843 3545652 3942009 3926962 4041437 4044013 4007492 3740267 3574795 4154167 3849347 3613094 4337631 3754599 3656377 3784325 3866075 3826451 3899015 4019951 3959429 3662880 3952560 3602330 3651112 3650829 3572294 3550477 3908891 3703122 3487995 3759966 3698743 3861723 3684221 3963763 3949026 4144362 3916445 3789656 3498623 3789769 4042265 4105770 4022285 3637588 3500535 3716126 3805089 3960857 4086659 3924526 3794880 3908231 3740521 3744670 3832900 3683224 3564477 3849658 3852046 3367964 4204599 3755233 4126554 4122642 3783020 3811675 3734099 4061935 3698937 3820747 3949269 3553949 3993623 3901240 3694848 3699196 3622229 3773597 3962315 3730394 3659673 3512882 3931216 4047950 3384473 LAUROYLCARNITINE (M+H)+ 8782 18045 24120 18112 89359 30278 20953 28926 22957 75786 34063 36925 243327 20501 7390 8963 20688 16679 12067 5977 5386 34161 35539 33429 6387 8792 2282 37958 57928 8610 18270 36057 16157 33193 58173 19199 148597 11179 15011 12609 15102 26410 48023 11026 44837 1088 44789 17454 37161 36432 9597 47814 26942 89218 17771 27607 31460 34221 37690 124109 151411 134434 28224 10794 48308 11618 24235 35500 5643 47607 111000 45076 11076 4761 12265 20708 37175 12781 71627 20591 19309 73386 25555 34814 130029 79170 260701 16545 16733 120030 7767 10998 63222 48005 8582 LYSINE (M+H)+ 27265 23423 21180 28373 23710 39173 25652 19022 34465 35317 30266 23072 36727 27778 22355 32588 33125 31313 20299 24293 34089 42084 22892 26438 31752 31243 25230 23307 29108 22801 25027 23180 29604 48707 39289 25028 29820 27017 20392 28184 30025 27257 27798 26549 26654 35324 29765 22961 31072 28046 35462 23676 60231 24362 37365 26218 28259 20515 26785 19948 21811 35691 20231 19451 25545 24312 22585 23671 29979 27972 31009 25541 27548 28853 28303 31813 33400 20146 21801 24083 24725 28336 24975 31155 42158 36125 25863 29339 41514 29466 32347 36166 42142 29558 31613 30304 30935 31197 27250 36349 37895 29579 21525 24116 29742 29486 31528 41248 36912 29597 49098 35340 49203 42104 24851 47180 25781 31499 41831 41632 25557 37432 35381 39923 20807 27650 44145 25200 47001 47671 32678 25950 26542 30126 29765 32434 20838 37694 38883 23048 29656 38765 21127 35687 35547 28380 28662 40100 37353 18880 37496 51321 METHIONINE (M+H)+ 2933708 2714360 2353307 1687880 2223629 2779338 2630956 2310164 3142056 2761364 2658699 2838164 2801030 3255754 1841635 3606333 2363823 2757347 2087266 1406847 2920406 3158573 2143735 1347400 3124775 2548325 2103880 2969854 2841915 1700272 2608956 1405388 2338776 2386369 4196985 1718584 2915119 1551379 2126874 2546708 2241819 2714360 2319760 2188782 2275272 3023113 1842263 2756231 2389019 2305791 3696405 2155463 3328310 1774296 3075374 1537092 2931040 1486477 2312350 1784820 1596984 3627496 2116546 1158346 2300489 2074115 3277031 2476682 2226104 3060066 2193213 1728740 1684148 3736618 2607058 2655507 4480463 3337105 1931330 2148863 2649953 1548096 2955963 3379538 2385283 2945258 2113831 3451057 2471995 3022273 2456813 3832463 3333976 2762268 2894433 2094703 3036321 2404872 2184875 2170039 2896122 2240047 1704897 2712275 3543978 2717581 2169967 3401123 3133856 1520310 4303601 2062782 4775728 3324688 2213044 3297937 2963045 2501632 4149465 4006012 1463675 2896953 2298683 3451886 2124668 3220559 4987947 2112082 2599144 3625045 2714360 1841221 2573022 1776632 1959955 2765764 1735815 3782674 5587802 2152869 2788579 2473908 2856218 4808214 3245625 2789830 2817683 3754133 5046972 1974808 2247557 3615582 METHYL BETA-D-GALACTOSIDE (M+NA)+ 9218 16998 31363 44909 8651 2762 16218 5701 41482 4620 24726 18558 26776 33494 6621 20413 18576 12093 10297 26819 15498 16114 36486 56239 6135 6314 11756 21557 24207 12346 12793 11420 23342 32073 31992 115083 10682 13538 23904 47216 8252 15205 19423 15588 27250 31766 16040 6241 22535 23714 24788 70010 56212 21771 15927 68775 12433 17947 4159 13939 16336 8715 82270 24836 22441 48308 52259 30998 11627 4162 11223 18195 20434 6628 9558 12487 14720 22114 18844 27743 41753 87302 73189 16262 53368 7086 93636 17633 18268 7114 16638 18730 25504 10080 10505 N-ACETYL-DL-SERINE (M+H)+[-H2O] 241330 276851 256998 295799 305139 253091 299374 190167 201086 269864 271703 213224 268952 227918 275777 282533 220626 289145 269752 241016 300108 188827 218222 294545 343004 302396 256223 274629 208135 228953 228822 346812 171719 333004 281682 315387 440476 361368 194722 425780 413753 255115 477525 472734 444529 355211 279134 318411 278808 221164 272981 223448 433941 308309 343630 333671 33505 365905 180479 248055 340168 280191 291092 385892 231717 344197 409161 114626 190833 194098 284874 249315 215349 205444 226087 176575 323728 227321 221321 367678 345885 367272 326665 261627 222905 333396 292002 226243 314059 240793 365121 203425 221092 219393 187822 253598 175497 251087 284257 271972 327200 361013 367263 226683 239696 293402 237010 275245 270273 276301 396515 305059 206824 379443 282898 314053 399411 471836 318862 451816 319379 332887 286157 308156 169837 185478 517360 325628 56895 346694 281010 240475 238678 195630 220669 278808 175266 298025 439094 291524 263524 293907 113525 219829 109353 213421 251217 145542 252512 120014 113100 N-ACETYL-L-ALANINE (M+NA)+ 18927 27249 14109 4376 75756 4993 22639 35117 48339 13656 13949 83012 32470 4279 31579 86695 278359 25534 5220 54889 21109 57488 10256 49799 4446 10925 6492 74515 17315 352681 1074763 NICOTINAMIDE (M+H)+ 29481 43595 27766 44507 40204 28980 23725 427659 75585 50394 24224 25656 101336 30178 42097 26252 150515 67256 46393 24774 19640 8649 43584 58767 42779 279773 151162 56264 34996 25585 45255 23798 105084 27451 31686 46699 35569 53416 16427 816794 41919 55727 31100 56315 42732 40551 25678 30740 39431 45641 57858 54465 24530 44286 56732 104771 43595 33418 40386 28040 28409 51787 35901 OCTENOYLCARNITINE (*) M+ 61960 86759 101133 135868 87333 287461 194848 187674 218780 598971 158886 141849 261524 51832 343637 289793 102500 65972 191123 369844 447038 855995 5533 826910 977125 124458 273210 109900 107743 81292 338684 481728 132632 62720 361166 220034 357043 240560 114767 557486 229815 92511 71442 39757 228089 52990 77815 193221 118489 231057 181560 42778 37555 426990 154642 311485 86161 198911 292735 266416 192830 220617 1375289 112230 37863 75348 162180 755019 203740 294225 291354 888280 196962 292814 352596 78606 30518 220502 89649 68046 1312746 148741 221090 205801 237149 80801 226605 473463 51889 150398 209168 305270 226084 256325 173340 422679 906395 1800696 472539 179586 384293 164273 24072 413407 85017 112451 184269 287347 369546 232442 38691 210292 68118 1285643 208320 22228 142759 50801 142356 224924 90411 162661 91862 64146 130841 112496 76105 328754 467080 227507 162820 230162 328869 243267 191311 344215 1728563 228612 132448 418071 125180 493700 142495 134145 222519 989765 688748 145626 81972 OLEIC ACID (M+H)+ 20161 18458 22619 14991 15490 21528 18767 13505 14902 8579 21565 14504 22700 21772 24931 9288 31297 18853 17611 15489 10690 11600 12778 17940 12764 18495 12671 11242 10522 8954 20388 8096 9735 9101 10072 10813 8334 7782 9390 6454 8520 12681 9044 14003 21794 15287 15569 19553 20269 35426 24226 16370 10546 25017 20717 14160 21795 18508 21093 23136 20836 25394 10371 11244 14913 19025 14255 24965 33165 23907 12614 12544 9652 12410 10974 16133 12309 7613 8401 10711 9387 5840 5405 10518 9047 14751 15822 5098 13439 18185 13568 15515 OLEIC ACID (M+NA)+ 37588 58410 46100 36970 50761 81616 62615 69409 72623 57246 64148 37050 50016 64356 49791 30624 52814 32526 31601 58920 39802 39828 72393 89879 56463 61122 42272 30171 64441 45339 41913 51740 49549 17797 43708 49738 39798 50235 41474 68202 79523 76806 52967 47697 60423 68180 39202 70057 47555 27507 48302 64306 49076 47408 47387 56110 34997 55471 68819 39044 44236 48950 53750 40781 39720 29787 51324 9256 62897 56760 50850 34311 40981 41797 25412 24167 37807 39140 24147 55452 58033 19740 57286 50909 59023 64665 54589 29898 33563 34221 36602 92662 54979 42056 16316 35414 27906 40745 71474 71536 50806 42933 38173 49205 40055 10220 24920 49935 23595 45984 15819 50220 42521 28414 47752 78145 67292 50889 61979 48719 42109 6215 42228 35238 56928 56273 70512 41379 45411 38511 15062 58907 59821 42144 32133 45747 44852 15494 37728 11357 46477 41693 60516 79255 45214 25705 58785 55457 43691 OLEOYL-GLYCEROL (M+H)+ 6933 7420 6568 8723 4523 22447 4666 9713 7821 3948 21504 6310 4897 12562 11246 16974 4844 29619 11643 42152 12673 16513 16396 13364 53679 12806 14620 20802 6698 10838 11444 11136 9835 10879 13681 9610 27766 4768 11258 3856 8671 10551 12351 14496 4717 9177 16626 11796 8671 7544 7947 9033 11330 27874 10528 34475 9671 7774 10504 7995 4176 22250 20116 29181 10929 7892 6405 9604 12503 48028 32720 9749 6729 16004 5492 6717 7079 9524 23035 2888 7223 13772 4976 24252 10639 12307 OLEOYL-GLYCEROL (M+NA)+ 82957 138833 93013 133062 130187 109014 199573 42383 123403 136402 219962 52475 359322 84193 74466 184726 88009 89288 35639 364581 179075 417564 109959 172676 224128 139755 140679 153496 105629 203047 90027 92454 224769 778834 78082 196704 158780 243390 106983 113256 104859 72411 204756 142681 128167 93184 455400 49193 99969 117870 71264 158926 971194 193478 166955 239232 222055 111470 156336 68112 74831 90293 111958 112926 79989 364088 72815 145625 27938 103608 133874 109531 128851 145025 68743 84824 204286 169173 85867 84383 98532 145272 104978 44204 468703 125260 100859 57478 383557 105112 89081 133696 98234 73855 57883 428523 180221 246957 74877 104642 108774 109173 123957 131767 155300 343642 32138 44737 84363 1173218 52794 85495 76007 218802 76446 128840 166605 142314 252909 105662 222267 70872 161404 65110 57404 57709 81190 184557 187478 89969 573264 421110 152932 101296 178290 49220 39157 27972 85189 69792 101097 187586 19320 31289 43141 127051 142764 55367 319775 161404 138315 66017 ORNITHINE (M+H)+ 10522 12242 12123 13941 9832 17174 16249 7863 12425 15404 19553 12403 21736 14841 15367 20154 11579 10137 7671 6894 13649 20984 12777 16454 11894 15278 14535 18851 15034 12019 10835 14904 8881 16859 16630 14702 13351 14530 13295 10086 11600 13661 13038 15042 11281 17271 17592 4889 12071 10831 18244 15788 28276 11816 15213 14890 14923 17850 11686 9140 12778 14681 15201 16899 11887 15397 10758 12805 14042 15157 14530 10462 9416 17014 19922 13744 16958 12086 8701 17096 16759 18690 12968 17917 16358 16676 13371 13042 26926 15750 15082 26672 17470 8992 12672 9453 14547 15100 14419 18348 12934 11433 12507 12203 22949 14444 13318 20248 11511 10048 16050 27314 25110 19229 19454 16908 12709 12855 21933 25531 13890 17313 18610 12517 7975 16842 23352 16580 19665 18469 17944 14836 13627 17224 10174 13979 12378 9957 25885 13645 12672 14554 10374 21114 21905 13907 11506 14476 12392 13874 16508 21193 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (2M+H)+ 23697 61663 107743 39902 334491 188545 19940 866166 3942 1173 13383 733 100459 396581 2424 346176 216792 183052 63902 6828 843144 455913 1587506 734508 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+H)+ 1294 124034 171127 1328 200582 173499 771176 445357 104062 1156067 24406 33595 16575 7668 64365 14811 195910 726657 7091 28442 617772 386571 466783 3548 176384 45418 1088 1207583 802937 6142 8809 11985 2465603 1239676 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+NA)+ 5150 177735 648403 5558 803334 521832 858440 1217726 363766 2509256 86924 157478 66065 33851 235346 61600 709325 1250493 20355 68269 1519709 977857 1016015 10947 533345 179698 3783 2352205 881379 22633 2200 26614 37332 1633572 1313373 PANTOTHENIC ACID (M+H)+ 35927 28777 42806 32368 27353 166018 41744 46016 40686 66368 53592 25341 48756 275866 52019 62026 109796 123598 45630 424685 72544 134110 39715 85277 48470 63143 72213 53832 55344 126686 50865 64178 73165 272371 81901 169357 84868 51402 51415 32738 155545 21418 114767 46176 59450 102876 62697 101670 63752 97803 42305 85720 54070 73799 153902 89265 51666 85496 94670 42490 72548 64378 44772 539005 68868 137907 54739 181892 62865 26346 35240 46437 66738 48453 143578 68738 97700 31844 27028 65665 35280 461973 40280 31250 27946 45948 49050 33783 69289 288193 47240 38051 258781 104220 34745 245173 60079 153695 48783 87831 34788 37484 81184 58858 52918 121215 64256 60978 64426 198811 78860 148186 39789 101770 54297 72422 157246 41153 91204 36156 118309 84398 80209 62671 47028 42726 23658 66283 33852 40838 91768 77238 80258 49592 69205 58058 94518 49526 45345 803451 57788 67300 36912 104405 34518 53812 37266 44822 40282 135196 152052 95700 PANTOTHENIC ACID (M+NA)+ 17106 14629 37755 5499 16662 85454 22975 27616 22267 39224 30691 15487 34217 181594 30731 33668 53626 71812 23930 302032 37725 91920 22488 54019 23871 39901 36622 33122 28880 73109 26161 48843 190043 49305 99122 59643 38959 29871 32782 99235 11818 68090 33570 32648 64456 34272 63307 41289 68902 22695 57742 29069 42923 90633 61063 28669 49847 59768 24712 41530 30989 30197 39774 87253 33416 127900 40930 17872 21571 25855 42927 39851 97227 43237 46301 14934 14103 39984 17781 50994 22525 19839 16869 25026 26110 18563 40255 158464 23653 21932 143078 52917 18514 126337 33628 94561 25240 51043 20949 38747 32876 27374 68312 36004 35612 32645 151776 46555 79253 49705 64946 33627 38274 110313 26043 60138 22927 74976 51739 58963 37026 25616 30224 15622 45504 31998 27124 46128 40763 40931 33391 43344 33786 61254 25782 25601 32327 31055 43349 21330 71197 18194 33619 20566 20678 25680 60710 103429 55465 PHENYLALANINE (M+H)+ 749087 122723 183837 130396 162027 65907 86348 146777 129570 99635 165582 207599 105125 211669 52887 155713 194988 140503 317856 175438 107700 233177 128906 259678 270027 311346 375467 173530 201846 95625 425461 326829 475225 110914 762762 259374 274591 398561 114512 153940 115536 261332 127664 135110 117733 237044 423912 153826 285178 58185 85524 157711 221652 296354 72165 197285 150551 58666 222742 86946 115238 125598 107437 598807 175177 69311 63592 107530 163221 227251 148975 363268 289915 183582 108890 635416 182583 142967 81435 136041 105788 81385 62355 77415 281776 99077 77832 102618 44514 70288 92233 50578 178502 193059 100517 340799 421102 204772 219942 349508 202388 150764 53225 126379 1538141 152242 57629 216122 1500175 206584 113988 125001 374040 115471 310588 128804 90991 162884 70781 177382 252577 35877 264469 188955 133974 205290 118786 90962 127820 130602 239330 295353 61786 207647 73324 114168 57249 175699 149830 142849 203479 119502 146871 147373 122700 245306 289401 61116 279109 288157 PIPECOLIC ACID (M+H)+ 625667 434413 344120 529600 465825 1100124 602922 674073 707633 436995 370584 660915 738967 665709 568993 588062 392296 930592 390832 462572 685009 708480 759500 340819 647436 549560 469652 454541 632690 625386 825360 225675 660915 577640 636926 461045 495716 742375 845743 174059 853227 712212 725215 758406 596340 246956 836073 880568 336058 647482 672045 633403 1414939 589366 328315 511350 634010 235480 611920 754213 821157 707432 111763 453970 1049339 468211 880084 708123 643597 603162 563335 527697 328288 1209488 783915 1238719 428737 340942 456661 587024 684907 662983 662192 1968068 511885 464562 1156744 915239 667946 919637 665432 361472 903707 414875 498952 231830 669879 775860 426201 718201 415073 436410 873133 1046622 561821 787726 296723 732772 606120 797025 580648 514248 704651 323445 629502 589423 759962 571893 371629 883152 857626 1008879 790912 625715 753265 2686747 718620 392715 571193 593230 258871 561017 649944 850118 738830 191050 450592 656593 774509 880784 855808 649057 579606 660915 624959 317221 1055968 702230 PROLINE (M+H)+ 2078198 1450659 2821864 4917953 1461684 1192926 1302656 731576 1501064 2201285 1710773 683031 1225649 1633590 2366279 1337434 1207340 617418 2297703 1384512 1257861 1226010 2282390 1561237 4280951 1278156 1622851 1916320 1151540 2755237 1451141 1075470 887799 1357161 870930 59464 1253813 2127502 1704959 1228729 1061700 1555003 1095780 2081051 886927 1526728 1806627 2729779 2431934 1436419 5295112 2069657 293288 1075821 2583135 1712816 1910956 2246307 3363354 2112298 853520 2512755 1567657 1727327 739244 2478437 2728108 1635243 1334549 1726240 1961593 2558474 1890405 1419339 1014580 1723522 1359943 1405995 1349828 1378452 1400033 208580 1149687 1622427 1799388 3499017 1687692 1590963 1753486 3600937 1024056 1314942 2337376 PROPIONYLCARNITINE (*) (M+H)+ 106974 159574 97766 59291 69657 115451 122480 271727 165521 255566 112204 336946 119533 33012 472911 269867 137346 72906 160996 107868 105654 46622 120967 190821 119396 144074 295883 94585 129951 199608 321362 118341 196691 250216 118655 533162 269595 97635 106094 160070 234973 400447 559986 116272 416579 422166 526951 315947 149287 609469 77410 96584 48439 100764 221501 132961 244294 194480 96814 411839 452094 88717 260199 57752 233081 222611 77860 366183 390047 121332 422924 98734 237144 67528 161970 39440 261619 257666 412545 495630 213054 287905 163897 362711 154933 292590 680433 85042 103971 128095 224707 545369 254862 199235 613278 616519 305087 171899 647735 S-ADENOSYL-L-HOMOCYSTEINE (M+H)+ 5844 15332 43186 11980 16929 3769 35837 9256 5433 27408 16531 23992 6553 16098 27579 16086 7763 16584 7948 6677 24379 14555 39072 30187 36267 26622 28908 25281 30558 26932 9380 19748 4151 9327 12858 9273 13331 3262 6135 14203 18579 14650 8923 8116 13797 12083 10797 14660 9316 10008 11314 5662 3894 13624 9597 3289 7754 13644 11968 24268 18790 15365 2095 9014 4393 76166 9133 6842 6964 31338 18916 4680 20519 4487 6535 7332 9160 4839 9185 20945 15092 6983 12442 12599 18732 5750 14732 20670 22818 19185 10618 12520 17102 11612 12537 10332 9577 8270 4451 5228 3789 11906 7204 4431 9379 5250 12220 5221 4142 5523 5989 11689 4743 4797 9443 8892 48815 7023 10482 5144 4945 2740 10653 3804 6786 6809 19772 10155 12520 SERINE (M+H)+ 5451 1726 2328 3751 4207 7066 5253 9445 8262 10762 4839 11168 1270 1252 5700 8695 3709 1655 10795 7171 1575 4348 7547 6601 6130 2780 4841 6752 2580 8578 9730 5504 4926 2971 2947 4423 3227 9478 3918 SEROTONIN (M+H)+ 1334630 1325007 815629 1098131 371692 1898145 683407 322237 785145 1026759 1364422 803120 895078 1618199 797699 174694 1099996 1118155 62140 366899 1605143 1333892 1357055 88909 1278623 1459194 2337348 687413 1669190 135015 176134 216501 2447958 957313 2133494 203346 720560 1071396 1960036 3075404 2172365 2111411 167553 2562041 1386418 1529447 575124 1796948 995959 1992566 1162039 313302 890690 1104193 1595374 687242 87541 1020611 1564009 573918 180228 1109454 1285024 631744 1154442 439248 1254670 1432279 1206496 224849 1486900 1575552 2156400 907203 2373473 376294 134419 442145 2343339 881414 1501198 422841 850253 1867056 919180 2581096 2793711 2096519 31393 1743472 SEROTONIN (M+NA)+ 173330 173666 115892 167686 86902 220169 105434 51051 79969 158993 151075 85316 46664 59437 85466 125561 43827 233718 53525 122575 121626 20825 128224 132388 50005 92143 9505 47019 228782 153750 177561 15988 86408 137955 275044 74314 265519 22141 26709 32913 274238 99875 222091 21903 102624 2117 94387 40219 177197 270503 216919 168285 1027 177737 60447 46323 13720 151616 185847 83422 196599 72051 209698 139013 42720 85787 208003 170025 72053 15290 65097 12517 25719 118708 93402 229405 89300 60798 127518 16779 66017 129477 61896 107102 45112 239544 159978 92021 59512 86636 162057 142042 217707 114356 229304 67982 21345 110252 209222 118994 144961 29961 48011 83829 167158 1292 40258 203158 77325 178063 168584 171642 1898 37114 47425 121427 237311 SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+ 703065 530427 428829 14986 433544 452207 181193 394875 230670 854718 677468 262746 390888 247695 314529 764884 319503 397517 179871 325732 370034 182955 297243 124988 357169 423377 554613 166168 224537 583588 182045 282159 288600 536408 479685 389324 216757 468427 621444 397963 601769 459502 384184 516522 427199 463483 258273 290506 365642 451211 754344 277175 165473 559213 203167 419912 369193 240857 344304 531029 269968 408144 469867 261679 312796 112620 656292 309638 197443 224575 384515 278195 108838 950646 713808 425041 344556 659700 893957 543842 635706 362606 640079 520252 350557 716110 532841 444822 402951 221290 90607 171770 164313 337087 359252 167107 77900 290528 889376 186020 483968 345732 92054 390027 488228 659633 392726 467346 764742 560221 673702 267362 562409 376219 537503 560019 270930 719696 283708 899510 348692 664938 882992 561125 366601 380339 264917 230591 268058 214656 425041 755516 638986 513152 757863 700367 627070 440309 316794 302387 371889 210594 181405 156761 108873 SPERMIDINE (M+H)+ 47292 37587 20735 20787 31175 21524 28581 32046 24236 26795 13246 15541 41650 33284 21986 45462 15280 42656 18825 20008 39045 18362 17803 14905 16281 24161 24012 41864 20408 21090 24840 38402 12869 20743 65685 43709 56844 17381 29430 14649 12528 8622 40499 24713 34118 17343 34800 20669 32993 16491 16344 36944 68822 13910 14836 11703 47170 29386 17227 17420 61941 24596 22278 7936 14703 17552 24762 55903 33045 11243 7797 14526 198568 16603 208954 53237 15931 38512 9082 29868 46243 4695 11669 9201 9717 18760 17455 10905 48868 40208 19633 33015 14795 12908 37194 6655 20430 71016 24654 35601 17297 26115 13041 26969 47004 20692 55990 32338 13933 48140 19561 20321 39822 28627 13866 13817 20092 54829 14656 31339 8101 23930 30831 25209 18409 11065 42275 12294 28340 8809 9505 33145 16285 6694 38384 13711 19203 20578 29538 38510 27177 19238 10211 13256 19451 17853 15603 28543 17740 SPERMINE (M+H)+ 12014 12984 7560 21379 2880 8053 9348 7120 6398 10228 5150 9516 9090 6369 15012 8507 19773 10116 5216 34404 10623 6549 7559 5928 5434 10249 11258 12907 8402 47785 23494 5737 9967 47962 15864 38849 8132 11660 10508 5798 4122 11152 15117 20985 6459 8267 8228 34251 9140 8533 60265 18735 7491 5328 48745 14749 8593 18968 24497 37764 10758 9303 17486 9786 13563 34784 21870 247593 138890 25997 4017 16242 10366 8239 8578 11618 4401 35118 10633 4996 10454 21352 4750 67645 7816 180603 8358 90166 9518 6199 6704 7504 9600 6040 43869 7975 4522 11283 11720 15099 9958 9774 26150 13239 7925 14433 6144 7735 5632 6677 10543 31549 9777 4753 10110 8269 4985 9190 5348 10623 5408 5863 6949 8423 11676 5082 3809 6985 27444 7742 STEAROYLCARNITINE (*) (M+H)+ 71055 96842 71771 404303 166278 15668 87038 56251 87771 66370 54863 35289 77840 53319 69784 90219 50890 79534 134154 158665 70623 101742 147758 84719 75344 165686 92313 91045 93133 88174 73775 94616 69147 96416 57411 67600 114963 172417 108103 61992 48367 65465 60021 86893 59935 52455 80162 57884 76710 120116 72267 84427 76296 56677 104805 78910 82574 75214 68374 103510 106887 89395 98684 56360 49542 57529 57010 110056 49154 57278 84060 72191 48638 62760 122526 64431 68918 64627 60850 121071 62564 79448 178547 61078 78071 45306 33570 52602 75046 61177 82158 30458 63182 26437 58794 53286 74641 99593 145408 115288 32039 83256 46430 87289 88339 68902 80675 57718 62760 51576 66998 55836 73852 70121 97539 71865 40709 78292 50385 101292 50683 70726 83147 46946 62094 59613 42379 57328 75012 65769 86872 122850 96703 90571 97811 106509 40168 76185 155685 70085 35682 27395 31221 65542 83567 42698 25832 56245 74315 53050 32687 SUCROSE (M+NA)+ 3965 3343 1602 37196 2098 3232 18184 2032 5764 1438 7226 3787 1762 3367 2447 8511 4130 1778 1038 1104 3199 2538 34191 2688 3930 8978 49069 4955 4901 3698 3741 2592 2146 7697 5611 3010 2369 1611 6636 6857 5597 2503 2083 3086 1382 122015 1227 4682 1530 3135 31755 15735 1562 5307 795 18329 2858 16709 2420 10124 41686 4402 4580 1337 16706 7475 2120 2078 1077 4288 1060 2732 2079 5669 4903 11130 13676 1998 2341 9583 11594 3096 5900 13502 3663 22974 6046 3668 1975 1726 4541 6363 4811 9637 11393 14995 19256 2529 3329 2019 3549 1805 9198 1749 71769 6437 1061 1807 5304 6859 2251 14337 2591 4969 TAUROCHENODEOXYCHOLIC ACID (M+NA)+ 26526 15930 5065 6787 18584 1749 1229 3260 32963 3460 2243 12980 17501 14031 2609 57928 4603 27018 4322 5335 5270 11217 13613 2809 51843 THEOBROMINE (M+H)+ 1350343 63948 191349 467212 66527 697090 253084 178332 576834 468845 1113345 1360328 1003317 2445023 943092 339531 4576842 132363 175654 333020 1054816 85701 373742 1399102 554870 734304 7120914 668517 186908 88824 1923187 3799852 288422 188611 2060999 187510 71357 353273 39383 50026 135745 214791 3065288 110102 205666 177537 1829647 858001 289183 432112 277720 147740 1613841 855422 731318 771756 406843 4201220 2024150 24846 1523978 915406 1605089 727172 290346 237029 667908 208151 2592728 1836670 1047077 190908 3463702 86521 1124146 266733 1334626 39781 428135 491904 1835206 2136714 291575 683706 2517359 1231257 1308657 571050 89498 3190773 929762 4134 1231623 1111659 885818 1204638 3503599 108588 825589 207131 494660 2497717 61327 147234 5058595 136434 206525 1306824 6323379 587689 127651 226631 146332 221516 715252 504776 225609 2534595 18639 714737 1652556 771939 1767332 327188 18225 73562 1360329 228858 1258059 600545 1260047 470263 76022 2127317 347430 532817 498235 690645 749187 1176181 476015 590286 6341799 THEOPHYLLINE (M+H)+ 888013 182525 950248 3190841 6324180 1032384 2159596 876241 614527 11326648 1233897 200573 1346659 113480 474715 1094437 546100 444703 4070796 264566 2620135 3516292 3283505 1559367 4431336 1194485 709184 4822704 10917400 1439602 1635722 525458 1007041 726280 89584 260918 31252 791600 1746382 4194987 496001 236688 604642 10350 11387383 2946701 1346068 540252 554299 2232010 1297005 178731 3005267 226595 290959 3661992 675622 8359720 3096822 1146171 561773 5162569 595273 11470 6036802 536385 111512 2145547 5104 56347 2591127 5955575 212763 2791624 723474 1695190 3501129 1637115 3366472 427580 2406257 167663 137256 4190 362387 647714 5278106 13611 753188 3198421 2811412 5590388 578151 7053222 212670 8229 340311 5262585 304076 1064702 632105 125708 1986167 3302814 89191 614551 2550002 296075 2580841 3019918 1440916 211248 358358 13490 4664759 5772822 1360105 2251173 220123 106605 4721279 838528 7677799 331447 196120 5252151 1642855 1024396 1064078 1158577 79299 5076042 542674 15230 1619070 533941 THEOPHYLLINE (M+NA)+ 8605 13377 5966 19882 15885 35477 4773 8180 12875 5012 5460 54205 14340 26561 8476 1651 28782 33444 202877 27036 41233 41535 30940 52065 8959 5889 7732 33528 5128 106058 228785 32198 36111 20646 31270 3969 3897 14954 10495 4213 32781 10819 102529 8232 32123 25957 65074 11639 31343 26024 2161 72084 9606 49097 10277 5302 2895 13323 11478 21606 9938 22123 2704 18805 13243 15496 1235 14268 4946 16068 6873 10755 34942 9160 20946 8082 10996 22009 25093 26158 5223 61572 7274 9102 12078 40916 55385 7233 9092 40003 34421 93883 20672 7566 106912 9358 14587 138072 10097 2887 9907 9475 11629 59143 15138 16461 14216 22077 17455 15518 69974 10452 17071 6338 36931 18347 26245 41110 19133 2422 6688 23790 24308 21656 4953 7192 7100 20047 24711 33647 24291 4451 4458 16862 3795 3754 33082 10538 THREONINE (M+H)+[-H2O] 12032 16445 13475 24526 25642 28486 14676 14451 21595 23805 29294 31664 22924 18701 8551 18776 12299 33776 23535 19774 36944 18539 5850 9570 18923 34177 12668 87411 37156 34572 42921 27261 39767 15684 29125 5576 14667 17920 21510 8629 32582 16688 8726 5052 9248 24234 22972 20832 11425 18506 14938 25559 25911 29990 7625 16179 17787 9000 43171 30272 17452 20963 28419 30305 33953 13875 25642 27032 54012 19011 34197 19618 23515 45126 37159 24807 16512 31793 10152 29232 31960 16615 32832 29537 17561 28431 21596 28565 33228 19854 29930 33279 21155 35363 25658 28900 31319 17458 15679 16166 42042 21264 20268 30635 56553 40263 53180 32463 40721 25029 34755 26586 20652 21654 72749 25642 20262 13255 8185 19046 6828 22322 15547 26602 86387 52247 13956 18536 37516 14365 28049 31350 11323 42104 43788 23209 33863 11459 23066 45849 25042 28430 34181 17839 27088 22217 13832 28977 TRANS-3'-HYDROXYCOTININE (M+H)+ 113249 70834 64969 126144 199164 147154 34784 43172 175639 150507 282264 36962 5052 180892 241030 1781 110042 35392 146990 215414 29494 87352 52967 198525 11959 96385 203101 355449 165433 289434 10814 15526 195496 91063 269866 29063 91094 23183 107557 228852 282561 73355 409030 134686 58631 98380 192746 274326 249165 77945 46027 130250 120082 214921 35505 3493 129498 140983 58051 59760 102453 139259 24181 159237 22522 62010 47220 133832 31704 215567 244391 218042 80586 340968 28546 25741 199538 60848 159082 47821 99599 44150 97454 82416 250321 67304 7293 229280 TRYPTOPHAN (M+H)+ 21949168 18549065 19254038 18120688 20256512 13517495 19130770 18913603 23340582 14991229 26625215 20813558 20471315 22776918 19759181 17467098 23367909 16274360 18304630 20758368 19104550 24507120 19510623 16683684 23152739 24155491 19168910 19601214 21790312 20267482 24133332 12303342 19269266 24535004 25869589 21614811 20898662 19285010 19426945 19810661 17472274 14833929 19271273 18730190 22783066 22669014 20812713 21502316 21874639 12632110 21803271 27315288 21247750 17964227 20091770 21317729 19690086 17358679 17431129 17874947 18861878 25736815 18111248 12003293 22415678 21998495 26060647 19660303 20734966 19091740 20766923 18722440 23315099 23353392 21985986 21911878 25070625 15850104 23182832 24543187 23003251 14065621 21101302 24545253 18593924 18764872 24290095 20110510 20850390 21351657 21988911 25467145 25201841 20308980 21973553 25682868 21693756 23142158 19927999 25952107 20245392 23505092 20095047 19286739 23869412 22807387 21135099 21396136 18006176 16640566 27529966 22476308 25877373 25332500 18374435 23921533 21024975 21199440 25161068 27922780 25049768 25081044 22488208 30014291 21245034 24186806 29986362 20438192 23334836 20955963 18949761 20546452 21042530 21174424 18556869 24132996 23091477 23060731 29378175 12877356 22442005 25323029 24618617 24922796 23348115 19038971 23891480 25509631 26434009 18088245 19487275 26875262 TRYPTOPHAN (M+NA)+ 457807 415096 367538 378938 485052 161873 373601 408174 479890 167116 502841 424817 383764 469741 421488 377808 472190 378641 411475 413452 398085 470132 416106 373236 428100 539135 401859 406110 471213 406159 474881 237850 397441 483189 499211 421101 458950 439267 425914 424537 346252 316725 399656 429403 446451 447045 413990 411363 448950 129373 419223 504150 454809 392266 397032 408349 397430 389545 404013 406804 414589 522129 412653 69200 474112 474640 545636 426596 429445 423263 438141 413108 468464 458345 449688 445886 487689 322038 450151 526228 475434 86453 430496 481667 410461 320166 477615 439039 400269 431655 432537 465228 473749 403651 421558 461632 424677 432694 432301 478098 352897 476520 406460 406879 485602 422619 410041 426290 359869 293883 518589 426793 486940 511280 373761 492306 397796 430496 495644 519287 490393 471419 422777 543420 403083 449134 511803 405295 474837 439965 398316 423125 437096 430496 418203 481492 466870 488062 561199 78703 483512 503080 511069 473266 473474 418318 492301 502405 534073 344736 410383 480631 TYROSINE (M+H)+ 5237457 7168060 4492674 4957352 8292467 3627528 6715434 5566635 8202209 5915707 9156561 5459902 6369986 6946442 5472826 8579661 6498057 5751284 5445678 5121406 6093156 10512775 5445197 5138217 7929200 8037297 6891530 9141635 7070157 4814069 5519693 4053688 6199114 7696039 8494955 5918675 10067636 4824053 4799931 7150487 4687669 5048444 6250878 4513864 6924180 8350311 6299508 5979286 6897433 5302569 8124080 6971258 9194848 5737220 9364297 5849209 7391862 6368555 6985622 5031334 5868591 7521910 6054931 3317876 4784427 5455421 8653960 7356158 5572639 9946371 5641970 6791664 6711754 4574844 5866288 7151598 8681049 5349311 5301862 5729548 9847097 3060336 7700282 8315255 8618030 6964105 5947497 5302056 7616421 6033115 5519105 9844203 9913900 6541270 7303176 9547389 7831099 9395246 5154194 6132409 10542160 7108691 4203615 8383400 6697849 5536732 4509934 7024978 7387717 5635422 7439191 7077601 11979718 6690483 3632248 7453613 7623037 6184639 10209208 7745154 6681435 8547584 8579366 10383164 5866977 6408150 9996266 4574957 8249650 5559222 9029449 3765574 5758393 7107337 5570376 5632218 6795435 3395582 11450202 4065574 5875069 7466851 7329970 11749611 7978867 7314529 6442457 9888544 11409952 3968843 5722691 10375260 TYROSINE (M+NA)+ 315859 416210 160308 252524 492316 90065 388912 233853 465040 318330 317680 159133 288782 385977 302309 476430 172201 160289 266124 112869 132610 183273 238927 214919 330763 301554 301042 410729 265430 498393 229666 248805 188384 549599 170969 311025 518662 344675 296693 320404 247690 179595 149803 250766 124076 100670 98041 149603 272465 157127 178072 276512 311905 372895 329274 446097 226557 210651 248825 159632 125441 325451 175287 136617 165437 300994 73707 335576 262410 322193 131401 133879 133332 290330 285413 272465 314885 478860 156132 473674 456426 547184 259434 162224 352033 176198 229473 267625 459206 457993 349506 284570 404862 324058 318017 227227 211644 274850 246666 139869 393191 302859 507433 175189 273266 233707 457419 468986 155133 273000 157843 148369 209736 102472 304389 133436 123952 301473 179610 161019 224517 115886 251406 205683 187175 302745 226616 472773 457924 201484 171917 114878 295190 212740 212136 601448 148590 311612 179875 168115 302733 236957 215907 147797 424200 194868 197820 119423 172658 URIC ACID (M+H)+ 1220062 1746162 1678599 2667754 1576145 1306952 2239468 5466034 1659338 2408135 1781866 1024070 2321411 1669152 2669031 1526208 1722695 1304474 2396342 2379307 1709519 1634772 1929818 1909628 1869914 1669625 1355803 1626322 1786610 965635 1693632 4693357 1881289 1924106 1638469 2201847 2382963 1300598 2026724 2114614 2446617 1070312 2572843 2466177 3582551 1266245 1627804 1264755 2117837 1981643 1613517 2042215 1225862 3971816 1628249 2142005 1519152 1956109 1035765 1907999 1744812 1683001 1871943 1045550 3177507 1598250 1801108 2894020 1604311 1518846 1352171 2130525 3022914 2366528 1869060 1511702 1053648 1309761 1400243 2311179 1044172 1641649 2007726 1843014 981893 1929043 1858689 1158312 2012773 1762665 1996626 2576152 1922880 1392192 1288387 2339684 1826468 1384148 1659246 2145784 1829187 1882345 1197798 1768793 1713474 907516 944836 1373861 1449921 1661326 1500149 2021179 1459256 1400867 1973088 1621735 2447135 1879791 2820462 1337519 1514173 1387029 1623861 1825920 1567285 2219986 1479342 1540160 1438865 1879779 1340419 1580857 1193565 994403 1883378 1767958 1685069 1281674 1664637 1602076 1584953 1280743 1784421 1451950 1218331 1780851 1969120 2095185 1648689 1410810 URIC ACID (M+NA)+ 114563 76001 67237 90853 77009 30140 103788 242235 124921 192628 65872 57688 93761 71389 87732 46109 69769 58816 77442 129944 94085 79334 89280 98591 130812 120283 48827 92724 50765 52221 62910 240233 83968 88628 83143 93503 115678 53417 106828 129503 60111 53014 120236 115083 92240 43143 43827 41025 114722 85077 57855 87732 106315 272312 91728 103617 60536 93350 49849 84434 68011 174015 88234 70041 237289 72552 109434 114679 58375 89029 37994 106446 108759 151403 77296 52747 59655 32500 38888 111522 115143 58950 79135 106626 69320 86704 80300 37142 72573 57572 54482 59529 92094 51628 55913 128359 100677 89107 54509 103062 76642 194050 38428 83211 82046 53197 56066 46973 66272 124876 70039 156863 82210 71272 117399 99395 72198 44970 140482 144280 142833 30895 25371 73397 33810 65598 98535 111325 98403 67406 90199 102002 42486 90214 33336 47614 97221 110638 116422 62410 127988 89396 106952 49999 87732 80684 32874 86124 73062 141117 86031 49988 URIDINE (M+H)+ 38250 26978 21670 11575 9064 20286 23406 22317 20179 13970 13717 8537 15972 20800 20544 14401 12862 15705 29373 6873 6219 17637 9953 5905 6292 4803 8887 5895 24993 10066 18856 27930 29805 5184 11943 6512 4539 13421 6425 21569 14188 11146 17509 14315 8515 14515 13628 23281 9875 3744 43643 9171 31927 9805 8993 3831 8670 13205 9753 14520 17182 17579 14315 29240 5351 21128 16916 7389 5647 10309 11487 7249 14412 7619 10328 9244 16235 19514 9172 4497 14190 17219 7287 7075 7850 9907 6400 1996 15257 13833 3529 URIDINE (M+NA)+ 66161 32975 32575 14963 35432 21459 26246 23789 34384 12174 28886 23167 32527 57396 27353 27642 28489 29013 21268 59730 20749 20435 34460 23039 32735 33928 40314 25127 28317 24303 27700 30540 55385 32339 17368 22131 24586 21770 23285 48797 19416 50886 22152 22595 21379 23941 28626 34870 26413 30579 19955 22003 27097 17225 40278 17166 28988 61580 83837 36348 34751 27582 30039 22501 46782 26361 27522 39807 30889 22571 29709 76789 40178 19025 45917 25228 25321 38946 15831 30543 20597 12647 14938 37278 16869 32331 36150 30763 37965 58240 14597 27178 43812 15448 16003 33593 36225 33067 29124 35862 29916 41754 33271 15539 30755 37805 20182 13595 53512 23672 27684 33223 25871 24318 16889 53778 35373 25005 23568 25746 16019 27741 22437 29246 26629 16051 32919 45109 25677 59715 16721 32674 15736 37731 23161 26328 10856 18084 40689 35845 22778 13498 34526 20604 12983 VALINE (M+H)+ 5150821 5678295 5153049 5276060 7230139 4102332 5406882 5027682 5688020 6052021 6625124 4459154 8744152 5703064 6555763 5782726 6581953 4680080 4054323 8743822 6793107 9392610 5108727 6246975 6426831 7505404 5521284 5176632 6652270 5333080 6386915 3158007 7946113 7761541 7754612 6875190 6400709 4645666 5518342 6784302 5674484 6543372 5316726 5285429 6274247 6810225 9068992 4429667 6131331 5035439 6475316 7215608 6926411 5928243 6065024 7766343 7511671 3856715 7601132 4961941 5104162 8918588 5053100 4041076 5112841 4066648 7168230 7550731 6829043 6148380 4670359 5421603 7422818 5868384 5062637 4883290 6215180 4938501 6419223 9436056 6072270 2506132 7178407 6953294 5941510 6600537 4785733 5589838 8174551 5518466 6572490 6913114 6011597 4424997 5600377 9711953 7128693 6631498 5320299 7199202 6489038 6077378 4318150 4817510 6565607 5437642 4469947 5949127 9535746 7132931 8493316 6664499 8379252 5367857 5602049 6187891 5933390 7026817 8874272 10517590 7397410 6302702 9514308 8300688 5499225 5752520 9200774 3449082 6922541 6113770 5014981 7448892 7133749 6908313 7499549 4842180 4218393 6552643 9775365 3985072 5606704 7074075 6526089 10439774 7235345 6133738 4487451 7014715 9871675 5335303 5745805 8430769 VALINE (M+NA)+ 88014 90883 106898 102939 108285 74315 112729 102020 118114 102773 134958 106296 104096 98587 95260 50925 122821 116126 131212 112767 73888 107626 114896 88781 119533 106550 76549 132533 84624 105638 157460 80673 124955 110654 145997 111646 83798 124211 113848 107875 164090 185651 110551 115471 139855 123765 53123 109168 114002 83583 ZEATIN [ISTD] (M+H)+ 1732143 1663752 1699768 1836826 1757341 1632498 1745263 1836414 1708299 1255576 1793764 1784197 1764123 1780348 1854124 1493747 1796467 1712212 1608577 1817941 1708468 1773528 1759748 1839073 1794080 1747675 1830479 1783120 1753561 1775172 1768288 1785133 1832548 1762974 1812110 1787709 1804441 1878978 1631418 1813722 1558563 1914155 1746640 1698924 1532323 1684551 1615265 1851361 1763143 1515497 1784813 1873570 1782499 1748609 1688772 1185534 1716680 1730142 1768934 1807237 1759062 1865348 1801953 1119518 1834210 1827934 1808891 1583037 1742922 1775712 1550508 1841226 1781373 1607886 1815992 1848249 1776783 1766778 1773206 1427237 1818218 1321440 1759658 1836519 1724803 1391231 1868677 1808758 1745595 1814995 1804693 1624997 1777146 1800745 1790858 1766934 1738228 1787757 1809743 1813903 1872402 1793703 1782246 1724262 1661614 1709228 1778679 1843664 1752892 1386472 1839037 1794744 1800901 1806355 1656762 1864586 1808973 1738081 1756461 1796369 1680428 1690254 1556985 1790658 1768537 1799251 1847310 1705377 1830858 1772451 1726982 1771882 1711333 1695989 1739430 1791119 1373448 1838592 1792442 974704 1790778 1826423 1832199 1422204 1692897 1780927 1560148 1836232 1738821 1603429 1718276 1829377 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 1-METHYLADENOSINE (M+H)+ 281.113 3.085 27476 1-METHYLADENOSINE (M+NA)+ 281.1088 3.012 27476 1-METHYLXANTHINE (M+H)+ 166.0483 2.566 80220 16:0 LYSO PC (M+H)+ 495.334 22.22 460602 16:0 LYSO PC (M+NA)+ 495.3344 22.305 460602 16:0-18:0 PC (M+NA)+ 761.5954 25.407 18631368 18:0 LYSO-PE (M+H)+ 481.3212 22.738 9547068 2-DEOXY-D-GLUCOSE (M+NA)+ 164.0687 0.682 439268 20:0 LYSO PC (M+H)+ 551.3964 23.004 24779473 3-AMINOISOBUTYRIC ACID (M+H)+[-H2O] 103.0636 1.749 64956 3-METHOXYTYROSINE (M+H)+ 211.0848 2.048 9307 4-ACETAMINOPHEN SULFATE (M+H)+ 231.0205 2.456 83939 4-ACETAMINOPHEN SULFATE (M+NA)+ 231.0214 2.45 83939 4-PYRIDOXIC ACID (M+NA)+ 183.0507 1.943 6723 4-QUINOLINECARBOXYLIC ACID #2 (M+H)+ 173.0474 5.069 10243 5'-METHYLTHIOADENOSINE (M+H)+ 297.0901 4.574 439176 5-AMINOPENTANOIC ACID (M+H)+ 117.0784 0.702 138 ACETAMINOPHEN (TN TYLENOL) (M+H)+ 151.0639 3.157 1983 ACETAMINOPHEN (TN TYLENOL) (M+NA)+ 151.0641 3.061 1983 ADENOSINE 5'-MONOPHOSPHATE (M+H)+ 347.0625 0.937 6083 ADIPIC ACID (M+NA)+ 146.0581 3.568 196 ASPARAGINE (M+H)+ 132.0529 0.656 6267 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ 390.2815 23.15 8343 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+ 390.2779 23.154 8343 BUTYRYLCARNITINE (*) (M+H)+ 231.1474 2.952 213144 CAFFEINE (M+NA)+ 194.0816 6.005 2519 CARNITINE (M+H)+ 161.1044 0.641 10917 CHOLESTEROL (M+H)+[-H2O] 386.3557 24.773 5997 CHOLINE M+ 104.1077 0.62 305 CHOLINE PHOSPHATE (M+H)+ 183.0657 0.637 1014 CITRIC ACID (M+NA)+ 192.0275 1.046 311 CREATINE (M+H)+ 131.0693 0.681 586 CREATININE (M+H)+ 113.0585 0.687 588 CYSTATHIONINE (M+H)+ 222.0637 0.643 439258 CYSTEIC ACID (M+H)+ 187.0179 0.653 72886 CYTIDINE 5'-DIPHOSPHOCHOLINE (M+K)+ 488.1093 0.767 13804 DECANOYLCARNITINE (*) (M+H)+ 315.2405 15.143 11953821 DECENOYLCARNITINE (*) (M+H)+ 313.2257 13.832 57357170 DODECENOYLCARNITINE (*) II M+ 342.2649 16.805 53481671 EDTA (M+NA)+ 292.0914 1.001 6049 ELAIDIC ACID (M+H)+ 282.2562 22.984 637517 EPIANDROSTERONE (M+H)+[-H2O] 290.2205 18.29 441302 EPIBRASSINOLIDE [ISTD] (M+NA)+ 480.3463 19.904 115196 GAMMA-LINOLENIC ACID (M+NA)+ 278.2214 22.903 5280933 GLUCOSE (2M+NA)+ 180.0577 0.629 5793 GLUCOSE (M+NA)+ 180.0617 0.658 5793 GLUTARYLCARNITINE (*) (M+H)+ 275.1379 1.942 53481622 GLYCEROL MYRISTATE (M+NA)+ 302.2469 22.244 79050 GLYCOCHENODEOXYCHOLIC ACID (M+H)+[-H2O] 449.3169 20.439 9548796 GLYCOCHOLIC ACID (M+H)+[-H2O] 465.31 18.92 10140 GUANINE (M+H)+ 151.0461 0.912 764 HEXANOYLCARNITINE (*) M+ 260.1873 7.158 3246939 HOMOGENTISIC ACID (M+H)+ 168.0398 2.139 780 HOMOVANILLIC ACID (M+H)+ 182.056 5.773 1738 HYPOXANTHINE (M+H)+ 136.0389 1.1 790 ISO-BUTYRYLCARNITINE (*) (M+H)+ 231.1473 2.848 168379 ISOLEUCINE (M+H)+ 131.0948 1.605 6306 ISOLEUCINE (M+NA)+ 131.0938 1.546 6306 ISOVALERYLCARNITINE (*) (M+H)+ 245.1633 4.54 169235 KYNURENIC ACID (M+H)+ 189.0432 5.047 3845 KYNURENINE (M+H)+ 208.0844 2.234 161166 KYNURENINE (M+NA)+ 208.0799 2.217 161166 L-ARGININE (M+H)+ 174.1115 0.617 6322 L-ARGININE (M+NA)+ 174.1114 0.601 6322 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 206.0853 3.692 16217285 LAUROYLCARNITINE (M+H)+ 343.2734 17.855 168381 LYSINE (M+H)+ 146.1057 0.522 5962 METHIONINE (M+H)+ 149.0511 0.987 6137 METHYL BETA-D-GALACTOSIDE (M+NA)+ 194.0769 0.668 94214 N-ACETYL-DL-SERINE (M+H)+[-H2O] 147.0528 0.924 65249 N-ACETYL-L-ALANINE (M+NA)+ 131.0575 1.46 88064 NICOTINAMIDE (M+H)+ 122.0463 1.111 936 OCTENOYLCARNITINE (*) M+ 286.2028 9.621 71464472 OLEIC ACID (M+H)+ 282.2539 22.587 445639 OLEIC ACID (M+NA)+ 282.2559 22.6 445639 OLEOYL-GLYCEROL (M+H)+ 356.2915 22.766 5319879 OLEOYL-GLYCEROL (M+NA)+ 356.2938 22.77 5319879 ORNITHINE (M+H)+ 132.09 0.523 6262 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (2M+H)+ 327.0962 2.288 83944 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+H)+ 327.0964 2.29 83944 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M+NA)+ 327.0963 2.289 83944 PANTOTHENIC ACID (M+H)+ 219.111 3.386 6613 PANTOTHENIC ACID (M+NA)+ 219.1115 3.385 6613 PHENYLALANINE (M+H)+ 165.0772 2.483 6140 PIPECOLIC ACID (M+H)+ 129.0781 0.937 849 PROLINE (M+H)+ 115.0613 0.686 145742 PROPIONYLCARNITINE (*) (M+H)+ 217.1317 1.649 107738 S-ADENOSYL-L-HOMOCYSTEINE (M+H)+ 384.1222 1.537 439155 SERINE (M+H)+ 105.0405 0.982 617 SEROTONIN (M+H)+ 176.0952 1.653 5202 SEROTONIN (M+NA)+ 176.0955 1.652 5202 SN-GLYCERO-3-PHOSPHOCHOLINE (M+H)+ 257.102 0.737 439285 SPERMIDINE (M+H)+ 145.1578 0.532 1102 SPERMINE (M+H)+ 202.2162 0.532 1103 STEAROYLCARNITINE (*) (M+H)+ 427.3562 21.617 52922056 SUCROSE (M+NA)+ 342.1133 0.67 5988 TAUROCHENODEOXYCHOLIC ACID (M+NA)+ 499.3059 20.155 387316 THEOBROMINE (M+H)+ 180.0648 3.551 5429 THEOPHYLLINE (M+H)+ 180.0651 4.325 2153 THEOPHYLLINE (M+NA)+ 180.0654 4.427 2153 THREONINE (M+H)+[-H2O] 119.0571 0.986 6288 TRANS-3'-HYDROXYCOTININE (M+H)+ 192.0899 1.026 107963 TRYPTOPHAN (M+H)+ 204.0904 3.692 6305 TRYPTOPHAN (M+NA)+ 204.089 3.691 6305 TYROSINE (M+H)+ 181.0742 1.339 6057 TYROSINE (M+NA)+ 181.0739 1.339 6057 URIC ACID (M+H)+ 168.0287 1.013 1175 URIC ACID (M+NA)+ 168.0287 1.011 1175 URIDINE (M+H)+ 244.0651 1.387 6029 URIDINE (M+NA)+ 244.0707 1.391 6029 VALINE (M+H)+ 117.079 0.889 6287 VALINE (M+NA)+ 117.0776 0.883 6287 ZEATIN [ISTD] (M+H)+ 219.1127 3.957 449093 METABOLITES_END #END