#METABOLOMICS WORKBENCH araskind_20170619_133612 DATATRACK_ID:1022 STUDY_ID:ST000721 ANALYSIS_ID:AN001128 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 NEGATIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area normalized MS_METABOLITE_DATA_START Samples S00025637 S00025638 S00025639 S00025640 S00025641 S00025642 S00025643 S00025644 S00025645 S00025646 S00025647 S00025648 S00025649 S00025650 S00025651 S00025652 S00025653 S00025654 S00025655 S00025656 S00025657 S00025658 S00025659 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 S00025736 S00025737 S00025738 S00025739 S00025740 S00025741 S00025742 S00025743 S00025744 S00025745 S00025746 S00025747 S00025748 S00025749 S00025750 S00025751 S00025752 S00025753 S00025754 S00025755 S00025756 S00025757 S00025758 S00025759 S00025760 S00025761 S00025762 S00025763 S00025764 S00025765 S00025766 S00025767 S00025768 S00025769 S00025770 S00025771 S00025772 S00025773 S00025774 S00025775 S00025776 S00025777 S00025778 S00025779 S00025780 S00025781 S00025782 S00025783 S00025784 S00025785 S00025786 S00025787 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 S00025864 S00025865 S00025866 S00025867 S00025868 S00025869 S00025870 S00025871 S00025872 S00025873 S00025874 S00025875 S00025876 S00025877 S00025878 S00025879 S00025880 S00025881 S00025882 S00025883 S00025884 S00025885 S00025886 S00025887 S00025888 S00025889 S00025890 S00025891 S00025892 Factors 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:7 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:7 | Gender:Male | Injury:1 month CT findings:Abnormal only | GOSE:8 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:6 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:5 | Gender:Female | 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:Male | Injury:1 month CT findings:Abnormal only | GOSE:4 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:6 | 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:5 | 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:8 | Gender:Male | Injury:1 month CT findings:Abnormal only | GOSE:4 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month CT findings:Abnormal only | GOSE:6 | Gender:Male | Injury:1 month CT findings:Abnormal only | GOSE:7 | Gender:Male | Injury:1 month 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:6 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:5 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:6 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:5 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:6 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:6 | Gender:Male | Injury:1 month CT findings:Abnormal only | GOSE:5 | 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:6 | Gender:Male | 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:Normal | GOSE:6 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:6 | 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:5 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:7 | Gender:Female | Injury:1 month CT findings:Normal | GOSE:5 | 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:7 | Gender:Male | 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:7 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:7 | Gender:Male | Injury:1 month CT findings:Abnormal only | GOSE:8 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:8 | Gender:Male | Injury:1 month CT findings:Normal | GOSE:6 | Gender:Male | Injury:1 month 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: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:Abnormal only | GOSE:8 | Gender:Male | 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:Normal | GOSE:8 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:6 | Gender:Male | Injury:3 months CT findings:Abnormal only | GOSE:4 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:6 | 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:Normal | GOSE:5 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:8 | 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:Abnormal only | GOSE:6 | Gender:Male | 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: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 CT findings:Normal | GOSE:6 | 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: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:Abnormal only | GOSE:6 | 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:6 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:8 | 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 CT findings:Normal | GOSE:5 | 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:6 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:7 | Gender:Female | Injury:3 months CT findings:Normal | GOSE:5 | 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:6 | 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:7 | Gender:Male | Injury:3 months CT findings:Normal | GOSE:6 | 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:7 | Gender:Male | Injury:3 months 1-METHYLXANTHINE (M-H)- 117739 24556 116443 104760 163183 123207 20846 9154 11288 294050 12843 6919 17655 2863 38034 168369 13888 201125 14570 24722 42124 74288 19720 176363 17984 130517 40645 10758 5474 46914 34475 149848 16996 129004 24354 52062 80890 200178 16339 57018 15361 89132 34774 3319 140917 246341 5305 230529 24957 14855 37510 7875 3612 14271 17725 186456 75652 7217 68870 22747 33446 205958 13471 18685 34569 16851 30676 114488 29376 10950 80575 21810 16454 54435 360590 31189 8181 32484 26164 62797 10900 78659 17495 60822 79586 213432 56240 72209 56631 95045 9053 85363 9011 71415 26790 165917 32436 4147 48082 88405 44335 11050 104480 555683 33943 6033 42040 66260 137700 58096 12451 158868 2651 158168 17605 13280 32623 32808 10208 8520 50593 37786 30675 14795 148905 51502 108625 106742 6708 61059 22378 30027 108308 196932 32970 26814 16:0 LYSO PC (M+CL)- 479888 501874 455589 468024 517631 484964 448207 458341 428065 451866 421581 470850 502146 522931 479864 503857 580818 528405 532624 494221 501874 552557 553294 483790 472150 476533 438796 491054 448260 448738 501168 505610 507008 508233 508488 576767 489053 492670 550242 477686 448461 449533 541081 490722 543702 491623 498169 506529 503815 545072 457898 430577 437607 499105 458273 487592 547630 448795 561950 480098 545873 481036 461462 556651 603198 503027 527632 483191 523944 501900 453474 473485 506889 13659 523002 507937 515226 500456 534077 453964 430124 491184 548153 475209 461172 477338 399518 476500 508738 464313 544285 469254 497734 546608 480501 485541 546702 543768 535316 480024 538978 493203 518109 488371 449099 472714 488346 469190 499442 476448 519431 601221 546965 522819 478393 528068 513159 506702 494346 509555 516310 483703 481938 516140 484417 540622 467411 465991 451315 475809 508960 471609 413725 439119 482856 461164 573248 451090 483697 518000 448185 494810 422592 502662 367904 508106 514198 516425 374837 454336 500321 515091 542822 477014 492314 469175 540683 422862 429145 491769 476933 478457 549173 602432 530916 360932 406265 492882 387027 445951 475112 417471 479858 481154 509573 493492 496447 533933 487499 463246 463302 494558 416991 443950 485555 440968 495743 469215 521947 499609 487119 527087 581783 606549 475711 507643 519822 483116 447607 472186 449759 467977 393982 465414 530609 484068 500979 462524 474306 457404 507319 510107 450346 534988 458945 457362 517945 472146 471762 479546 496972 458677 439986 527601 554754 468402 540222 485722 493358 523712 513699 487447 476398 396305 490929 459547 424262 452948 374028 547239 547223 483922 489750 477358 482084 506099 540278 521826 531545 509220 549566 492306 481359 514830 460830 445069 16:0-18:0 PC (M+CL)- 7439 30998 11567 15537 19504 34953 22958 13087 8820 34043 9046 31854 16048 30743 23375 31339 22660 29869 2453 7125 34390 21635 24992 25119 20637 27874 25415 20770 8068 22888 23255 22426 24684 31396 30750 24030 28470 36129 22387 14736 19586 26149 20159 27543 29270 18836 26751 23404 29928 32106 27384 15509 25166 13171 22680 19749 21768 26131 24270 23500 25613 26110 27284 27347 29450 23385 22539 23138 27371 23475 21921 21471 25842 26647 4591 17202 15908 22541 3714 14238 24450 13824 13981 21017 26023 31440 26053 24154 21860 22915 28123 24921 24931 32770 40621 35638 28977 17364 25836 18516 22744 24998 15788 10888 23532 25405 25852 7426 29935 10864 21311 30917 25114 35944 29048 26933 24583 28485 9093 17844 19152 16847 20121 25010 20849 8550 26155 24262 26208 17949 35809 1006 22654 17730 16380 10253 22864 19610 25939 17461 13330 16971 16633 30026 33982 24291 16687 15372 20675 26495 25357 22532 25037 19240 24796 19291 24674 23717 17220 25548 28637 28313 27651 7388 25207 5408 28408 17105 12540 28901 23901 23721 12641 18937 17145 22647 28266 19471 24624 23236 19961 22487 18395 22307 24212 24725 23400 25763 27494 34059 34784 21511 18962 22549 25514 20855 20216 21806 22150 14098 10125 17597 14162 12191 10769 17806 15341 16684 14384 5216 16825 23598 23523 14394 20566 20284 26900 18063 12922 36404 29261 23130 14201 30619 23009 26094 25263 10669 20544 18993 23589 9633 6826 14841 27837 32962 28956 26939 24839 10807 12704 20861 22062 22424 24446 25426 28694 26191 23560 22071 15757 18:0 LYSO-PE (M-H)- 160604 265157 106815 278368 239897 343641 147962 128349 67292 202657 83529 456151 120400 183112 104880 398016 482298 319146 292415 216938 223914 250560 430170 285842 269344 182385 149961 158855 74968 221610 151631 207774 301481 283369 248952 378702 258362 199098 377377 215280 139238 414155 176934 184369 508007 270304 263518 212857 232713 361347 344546 124277 103747 475633 204628 131707 402512 361066 210965 190497 332581 186428 136728 210123 264173 280669 217394 163534 181160 171562 78757 119472 303502 7298 361618 228178 269021 286047 399900 135208 367642 327390 116608 278108 229664 206073 547601 403233 400395 256151 259017 163357 183159 235831 181693 102754 787853 381547 88347 367521 213706 167924 143301 169427 111914 84985 209260 126611 311144 183118 110958 328369 299215 260221 274629 215772 313866 866645 308575 226339 312090 219648 97872 427222 153804 385273 159275 151868 162222 194155 254748 250682 123965 348683 185085 131884 194563 187627 185165 318157 113169 189762 84490 121450 93650 302278 282107 445121 95911 107951 276590 323818 248694 158838 224580 280146 141315 130499 323295 282809 73238 289154 335618 193531 674689 101019 192607 32190 178072 341122 116754 284468 161895 225187 70483 158550 156339 181866 267699 319038 234530 278368 179259 364871 158633 200148 204998 387868 193229 230422 254705 303907 421198 150304 244131 163828 230653 108138 92938 228003 134011 101184 145346 167423 500064 248826 203864 222923 278368 261369 326174 184776 277744 431955 234207 355346 233213 304255 259902 198492 116575 84095 420957 347353 239946 231060 467173 99118 121082 259176 286975 127735 81443 289302 184680 67580 98603 55062 363838 463954 242145 213284 244551 73668 180224 497802 472328 177033 206540 310360 200857 134101 350932 204319 99946 2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)- 542937 819615 1972289 546201 376397 537479 702994 660620 521369 393709 928503 440486 1116792 412678 705109 2539919 964326 1022784 601534 3645608 1983110 691957 4351594 1013845 2760915 449444 629362 490086 200136 812496 2048329 672587 398485 548044 525133 1172612 461508 1613178 593261 422415 365022 2952214 694552 586311 985209 581633 576985 382384 2263947 721694 679787 1664497 520924 1450839 896352 443769 1003027 642727 1811306 523857 865460 725651 611547 290010 1036910 2841765 901556 3398176 455421 2804597 788926 819818 218904 678258 1555592 3493923 897674 2187247 1025570 1477421 630633 1153136 615970 684320 612020 339913 880414 562349 2199044 2809964 644529 668212 487781 943402 591718 1746829 404476 550182 1837474 3619168 469080 732944 1543387 1238085 550598 795673 441812 901901 617647 531346 351436 346468 727568 555780 634110 371702 1856567 11098545 2178118 1061999 1831504 413947 2190688 411992 530432 721554 575077 490824 379081 2028607 323361 548183 549213 530073 507212 455517 344589 978526 653037 1356166 355397 452947 538863 517212 1220162 864439 5664542 500112 405162 510297 915493 1537684 686863 7888066 469266 483003 1210532 894204 555727 446209 885547 706566 963823 434214 991673 804473 268679 372649 915900 377945 590590 1178765 867048 607651 270977 2150218 879312 630023 1561958 393981 567073 368941 576233 714126 499772 929661 420593 573834 406972 763186 339451 851871 2758431 678410 3592063 511689 1259390 397805 671900 472562 1562915 847767 1628158 730928 832845 985174 983894 1044951 689343 444536 576147 781271 608433 76699 923964 478176 917484 984665 668200 815195 496195 683475 806343 1222246 693723 708473 1420459 7263635 596852 960283 838170 756077 538361 346358 785900 947725 814390 598529 390601 422181 925497 465801 326670 368376 813236 1063053 1862668 626060 2783475 400357 327786 409781 409456 662758 589947 24:0 SM (D18:1/24:0) (M+CL)- 98853 114041 26865 78566 52384 236165 120348 99376 19618 202218 138210 141661 117019 140266 175478 218805 120306 238722 91974 154110 247551 206805 204589 158909 159857 128454 118141 85384 26664 132379 119183 166490 123894 159805 137453 204889 148661 139228 145980 125445 196970 146753 63436 150797 172655 219940 183194 102369 199892 147420 147149 110976 112262 146400 175218 64250 79219 153457 103270 198453 209516 158656 189280 117340 222671 118508 144330 163258 109363 147203 113502 181295 145615 148267 57533 75941 63458 27555 67869 103873 58040 138412 67709 104323 198097 110920 78069 133604 120192 127080 132613 123041 126988 140526 77494 191901 158450 195411 155248 169077 114477 68482 143542 95636 38107 67675 51401 139526 222394 168046 194091 66508 174104 88633 83996 67807 135669 151395 106719 58921 28057 176368 152534 93601 136943 147854 94231 102701 129466 74905 37372 141348 114702 90110 150952 106088 143531 144862 67357 125101 59691 215739 32957 130446 191974 127080 91747 64490 166575 117579 173377 125150 153937 122543 119143 138015 102026 158504 99949 50017 125705 95276 155883 204314 50554 141669 29775 93838 77101 95916 110703 186779 144142 45247 109244 43481 162292 141114 95098 125855 128304 67897 101249 77963 114902 68287 142948 137483 166703 70615 197041 173113 103013 113348 111283 123523 61785 139529 95143 93914 40116 46326 62185 50529 117454 67782 72110 65445 84488 92096 67293 138218 171732 49784 72647 74195 133072 114006 76323 57315 197860 77847 142973 87965 172122 33650 123919 104730 69599 49649 26193 69670 63193 9894 50102 27440 69423 135647 51550 58561 77041 25745 36794 161666 75581 70933 125317 155501 113069 116392 59004 72468 145214 3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)- 74643 170859 163839 397584 109457 80484 77018 115033 99837 85085 77321 116260 180748 106006 91411 92511 69656 102930 40258 137697 273099 80139 143889 47310 258764 133984 112097 61447 482430 53079 348303 88745 55430 70943 58973 175033 83936 100178 132192 79668 119947 121432 140765 93372 50797 110168 45057 107564 121911 174846 98313 187953 304520 89354 349410 102364 114309 48798 108249 181640 103075 88927 271426 164463 140474 233564 198179 188050 195479 140575 116750 116392 70410 164323 26553 112167 296829 56109 145923 108851 114714 94049 91977 94708 94133 249185 123751 50607 89411 259004 161521 134678 57634 155242 92069 185745 112796 94474 127392 252591 84613 77103 131131 226376 87438 220084 74654 183824 99375 132452 73100 146325 102083 308445 256272 74345 78984 341294 74894 302809 165002 181410 173865 53046 205649 77772 88288 91532 87574 135661 70850 78604 81465 50808 189551 69440 61907 97658 117745 56639 350223 116074 146587 163722 111852 52274 317419 75209 67542 46994 54015 183662 151063 129521 96318 591780 231997 43548 221572 113007 91514 160296 134865 108380 75807 131394 39425 97228 97404 137845 115543 105002 69488 38820 338775 104097 91651 149856 185763 163936 38616 74590 123750 174491 93814 112048 332743 77586 143932 87136 219942 128286 146564 92648 221563 168551 200117 76073 78282 22311 152032 113612 92898 89791 161349 40466 33898 22945 86105 80806 62259 117745 102567 163389 115804 33855 112705 165307 170964 92964 98546 171705 55879 120955 102198 133730 151487 232145 123366 89753 84049 125001 235623 140490 127671 346779 126642 95927 86220 100582 183586 92203 75079 95925 289351 350682 182558 79112 211360 135242 457290 108244 60787 61654 59530 3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)- 29805 67229 98447 19305 13975 49223 71553 15592 37688 7111 19367 48119 12210 14779 55134 94729 6758 3974 21539 21921 9255 7108 10718 21518 26928 40869 19793 58270 20260 55560 32410 26927 22776 45087 33537 13919 22109 29442 16166 93750 3812 53270 14389 43066 11748 41818 66943 25654 66193 18996 42873 35837 5190 26416 8499 19460 48636 58787 17958 260756 7605 20688 6963 11761 14721 28240 18772 6317 16362 14359 13409 50237 25590 67453 49842 23435 38778 20645 3187 40324 4944 15187 33316 16402 30277 83853 53053 22055 18920 52131 26927 27674 3-METHYL-2-OXOPENTANOIC ACID (M-H)- 2362482 4141234 3271918 4304435 4865907 5335092 4997398 3413050 5175053 3992740 3212709 2825079 4025688 4220275 4240907 3780141 1771592 3508516 3973991 3924073 2602195 4719606 4009633 4873915 6344072 4724186 2996216 3864577 2939337 4774771 10197265 4248183 7054633 3588734 2076191 5470781 5668755 3704895 3215165 2874216 4577336 9845727 1573179 3457120 5060967 4390503 5342510 2555695 2302809 3465462 3181147 3759168 3351451 3216210 4262050 3681507 3591460 4291710 4470355 2865772 1523351 2790867 5822904 6132377 4438761 7714846 5894900 3835735 3642564 4797209 4210871 4886397 1653592 1704970 3702629 3959958 5875071 5455916 5020029 4325069 2315892 4053415 3844162 3427015 5545611 3472828 5440249 4013005 2636692 3637333 6055891 5589907 3847868 2629987 3700881 2938182 8622542 2853220 3529092 3897268 3394936 3793111 2977093 4489339 3855414 6046805 6519820 3763628 5348923 4427883 4080211 2099864 4941565 3196883 2827511 6133473 2695438 2902603 2813252 4434466 2629529 3411628 2629972 2829821 6076298 4752968 3353980 3478722 3650285 2661597 2788112 6869384 3851381 4371052 3395900 4691725 2776205 2295159 1620838 3349021 5429178 3224754 4691487 2054039 3595629 3226059 4980860 4312569 3632731 3631461 2603747 2831279 2826413 2857373 5814116 3847035 6471459 4460795 4737194 3609527 2194524 2954429 3352728 5395128 4699326 3615155 3519063 6234545 4214605 5446102 4308177 3282600 2949472 4215176 5771078 1300278 3052285 3143180 3657719 4654962 4816419 3047337 2106254 4020269 8610772 2285337 2495270 5403623 2280533 2950910 3453995 1959839 2441952 2673624 5487208 2944530 5464134 2105460 3430152 2975853 2416513 4018567 2905734 3-METHYLXANTHINE (M-H)- 32516 203689 7313 15353 41554 403922 27257 21194 40424 20344 54196 11169 363458 21683 181123 11821 16513 36556 122086 16752 117358 71992 50833 36765 50381 131453 76889 217441 35945 2843 87414 26869 43934 16496 108103 20780 40336 29211 52238 86277 22891 29839 25020 27980 14208 13453 53536 24246 14546 46368 200376 71142 22172 23855 52863 174996 13183 22139 14752 79360 135325 48531 14504 32779 151173 36462 51391 8300 27268 8420 6548 65109 56379 192316 13000 67962 142048 106123 17724 16437 140901 33978 27493 5451 181682 33936 31325 108696 40733 95448 24886 12078 96032 73064 253521 20042 30421 42604 91135 12451 144513 37409 46510 76836 171662 49954 50935 4-ACETAMINOPHEN SULFATE (M-H)- 444309 2955732 195573 16739 862443 138463 5356235 5052107 118527 34998 1164734 75848 918199 4443081 37974 11558 2415117 6564051 4521237 4662868 2307 16044 973572 4811843 446875 286554 139241 2338192 1373561 3271215 5886527 122634 15986 4957743 80391 170498 433774 5832939 4033351 29500 7268502 17228 9277333 71968 3608925 112430 11949 931773 6565498 4064632 3876084 89803 8765 1996235 432094 25107 913 4178408 7027905 159518 6864 37447 434607 343820 8872009 7353964 695 1776090 80333 5987055 767981 4-METHYL-2-OXOPENTANOIC ACID (M-H)- 4533191 5658394 5640422 6375918 6896976 6407210 6747468 5244212 7271933 5501290 4982083 3929144 5517739 6513188 5380764 5790559 1630756 5262588 6442970 5895302 3182198 5882054 5362696 6595794 9696152 8268849 4199458 6389561 3907393 6969679 16080415 6692814 9707088 6195243 4532800 7644433 7881636 5174192 3910433 7127371 6041395 12866483 1995550 4248302 7668341 6451430 7549289 5591323 6781482 3686147 5263136 4813640 4592625 3433596 6518695 6682540 4917885 6727367 6855085 3943060 3049606 4474402 7049865 8528147 6813645 12901862 6687132 5090802 6322775 6764637 6665562 7263041 2510020 1683512 5142054 6542935 10651799 8039739 7724677 5367368 2897378 5392630 7763428 4839075 5957482 6549678 6722902 5593354 4476370 4776469 8071676 7591112 8612853 4227320 4532061 4206325 10258864 4811528 6031068 6024841 5047036 6042577 4425634 5721465 6105349 9373048 10909834 4732314 6313925 5946858 7258662 2799346 6940372 3981466 4229525 11033744 4776026 1740627 4815746 6119409 4238203 4416103 3222191 3683687 8045155 8603842 5683032 4793907 6328967 3013508 5467904 10334301 5561009 6815912 5946573 7079914 4184371 4225083 2010379 5381305 8426098 4341825 7148832 2821555 4631681 5478073 7278262 7134038 4283023 5969982 3167475 3745214 3399431 4503075 6820639 5656488 9214177 6253370 5850609 5285466 3339890 3927265 4674592 5746003 6046234 4203952 4620078 10982373 6017681 9257420 6573661 5078442 4553579 6582449 7274270 1375755 5249161 5829456 4369705 7330155 6026152 4823916 3483630 5410421 10819298 3484427 3922478 7451009 4044710 5402651 4845653 3300101 4162542 3402150 7313221 5290883 7608440 3033263 4908083 4076746 4801522 6076187 4698909 4-PYRIDOXIC ACID (M-H)- 60161 18061 4243 167879 11761 34915 27512 16936 39406 9058 9625 20192 9596 38268 11808 6361 50792 26793 366380 19194 7905 14473 8203 13147 13949 11870 26826 9334 1092031 15312 30066 19382 75461 25850 10201 34645 223936 15592 10746 31551 32233 6915 52853 24256 49499 15945 13171 45692 166611 18365 19607 13583 50579 13723 21862 26591 1300195 35110 41984 23277 9543 18525 9372 49774 11620 27048 16720 18518 21466 17136 20402 17019 14889 26729 12720 27393 67469 23754 11271 33126 25823 12984 132205 10562 7642 559330 22643 34645 5581 129836 13792 16094 11287 9744 18351 44042 16914 10235 16186 5894 21408 9219 9802 20036 11961 168583 49714 38287 10937 31848 55647 15290 30298 20342 19015 7937 83183 57668 4871 5009 59267 16915 14942 90400 16821 9946 20900 27392 29061 79012 20973 46072 21578 34645 30677 11082 13917 15402 56119 106895 19607 11198 75801 16046 1106358 35271 21174 35124 20794 11893 56706 26855 42189 473006 17482 16775 19024 26634 27806 16546 318644 20318 22691 33213 29359 9145 93370 29127 47127 15719 17378 60600 25318 30958 21011 33203 240300 25255 46143 105949 278158 45243 42397 33413 52189 15392 109791 11099 34645 27768 18079 29160 22935 31998 10963 24726 18614 42722 22618 19499 51385 26586 18551 10071 8463 22909 541896 11598 9648 488428 8527 109680 5632 31296 12918 17558 13688 15163 7496 42797 27537 69250 54199 15498 90107 6869 32305 62944 21446 212552 56697 18647 22331 48680 30886 19967 16211 25479 76778 9129 111759 21273 9235 23780 9834 67553 15590 9531 81967 22601 23939 5'-METHYLTHIOADENOSINE (M+CL)- 8222 5129 3443 4575 5900 7064 6196 7283 8249 5402 5352 8484 11603 5539 13282 4576 6280 5162 11586 4890 4732 8073 7749 5673 8245 7122 7618 10095 11261 5901 11701 8175 11425 9136 5258 5-HYDROXY OMEPRAZOLE (M-H)- 64261 26852 150336 72526 467895 66811 163061 5-HYDROXYTRYPTOPHAN (M-H)- 17382 13829 24075 10003 15084 12066 15524 11644 1044 11470 4742 9802 22606 9562 23926 20970 12483 9394 10533 12910 15277 64942 11141 10183 13815 15445 14243 9636 17750 14600 11841 10094 11849 13902 14212 14193 18786 10490 14483 13901 13882 8342 16482 22324 13630 9734 17556 17036 9319 16293 12278 11944 12460 13899 11613 3658 14015 8981 9568 12380 19501 13340 16440 11388 13323 10588 9874 7415 10833 11680 90656 10498 13376 5453 15520 11274 12109 9206 6772 21964 16882 8665 13585 11134 7304 13261 10832 13469 16591 13130 14029 10999 11135 14928 23471 16180 17351 16070 13735 9931 10984 9031 10870 18719 9923 8964 11690 10777 10385 15109 16568 19329 3240 14778 21876 16946 12744 9735 11666 7320 10491 11522 16107 11243 18785 15967 17742 18917 16135 18424 12233 10842 7901 18615 11860 10534 12215 9984 10101 9975 14407 19099 12113 15476 14164 15791 10666 18822 19260 12848 15383 11561 12274 9240 12336 10877 15660 23623 11805 14340 16212 12909 10669 15380 10983 13568 9806 16522 18279 9296 14051 11664 12719 12904 13465 15980 25107 15881 12869 11922 4421 21749 12918 15521 11580 11865 105084 13001 15816 12153 13831 10954 18554 13717 12226 11234 18390 14838 12229 16083 15996 14396 13095 10984 11232 9857 22001 14079 12952 17225 10142 21689 15820 16580 13930 14136 15058 13061 13658 12290 16061 10524 17491 12768 ACETAMINOPHEN (TN TYLENOL) (M-H)- 1376 29877 35870 10841 280066 65342 366025 210826 388852 102748 92831 26459 119361 138025 55413 278905 9655 229910 ADIPIC ACID (M-H)- 34520 49500 15199 67978 47301 39021 35828 39638 40443 45176 38900 47315 19754 39086 43883 77093 29316 48728 40208 69545 29921 67410 39559 20976 62113 17069 20851 103105 92536 57193 26610 26628 34279 24391 21195 25797 34737 85023 94184 12600 385829 103302 46368 29395 32439 87227 23666 27710 31236 55580 39030 119179 97722 137687 144951 66128 35247 29505 31127 66536 196449 44849 44001 62202 34650 27094 103971 14742 38500 43185 24043 41504 37533 42875 59024 51831 88257 24061 48116 135231 37349 52421 83521 28921 30032 89248 21345 31740 66417 30875 62388 35451 43958 48981 31635 44325 46279 127413 37248 33995 39515 24097 41999 34036 23825 40284 42359 80274 49043 42480 29749 88228 36477 39083 18866 24951 40276 29968 36279 43420 36822 27931 35872 48842 34873 27429 1394304 35386 32700 38014 33753 54935 77779 35452 36599 102531 27994 34119 24711 31807 66396 33430 44929 47184 44093 19987 29081 25806 17799 871747 34986 29877 235240 49663 24668 22695 38840 20351 24287 17521 29507 43308 22538 23111 25888 42350 54096 40529 38436 30209 13219 29752 56808 45010 35839 41071 15778 31820 143888 39617 28168 42876 20604 38458 28105 86103 34581 30064 39501 31875 50865 25218 19682 37305 17476 32673 22730 36328 66535 22484 23640 28678 32089 51362 25771 211719 17476 28030 30251 29066 33554 94465 26792 23956 39158 22887 33257 26690 80774 58734 30501 58618 30692 33647 70001 38888 14662 40722 18665 37935 28578 50444 15896 27341 1012889 23926 34720 27296 46459 32680 42515 269181 27842 27893 22164 22397 ALPHA-HYDROXYISOBUTYRIC ACID (M-H)- 105287 166767 248015 130557 158796 117951 114867 62122 28362 44060 144698 89015 61551 133871 115097 364266 164545 408240 156509 56096 297329 196480 167421 310463 180663 147084 277047 301493 151329 89175 393204 113474 86501 113726 55033 178315 176177 183789 295513 155287 73452 68234 498074 70230 220068 84925 35622 34606 23350 79411 38384 32751 132522 193855 102408 109924 201442 15637 36461 78593 116897 74195 8196 128552 64686 76913 105792 142703 132404 281286 186483 211208 103759 123566 191680 167853 71282 81729 108634 165627 208366 151875 92395 140200 74198 111263 50682 104673 152592 121637 133602 69699 157730 536578 189387 190508 110939 60155 642364 96405 82447 147712 71049 56365 63869 70767 56820 47630 66068 95297 71091 69290 61839 92551 58983 72785 79316 68667 57163 174648 233395 84078 65305 78930 47326 68865 56205 169980 70535 294947 60508 30210 41921 137437 81248 53637 59199 114139 140045 223518 166280 140947 94749 48752 71083 209668 36057 62191 72170 40299 11667 13511 13633 50371 75011 28893 12893 13963 56368 209165 43090 56950 24345 18196 12310 12057 176985 15400 123586 55739 294540 92526 87947 45726 62495 36501 126392 155630 156115 128675 40595 43962 59549 77944 23798 73615 36933 86032 63475 59799 64167 88408 33847 59912 120281 46700 33390 61885 73070 50624 155091 54917 48116 29817 41741 82930 78466 ARACHIDIC ACID (M-H)- 21165 51303 4810 16425 16889 50236 26626 10146 3214 93955 13115 22155 11263 17176 12888 45959 15473 21564 16104 29313 25273 34358 29316 9329 17134 12082 10243 17606 3356 10355 10911 30220 11666 16014 15117 10631 26246 39021 25567 10628 18168 25729 10110 14071 18252 39146 23324 11453 28027 64411 87095 40593 16633 22883 57945 16098 17284 22248 15423 33288 64755 35350 17021 15193 14892 10989 40913 15129 18155 12468 9284 10617 48054 2413 14539 25156 27983 17992 12527 46860 29868 14065 17631 58916 13737 31621 13690 19138 17809 30668 39913 15313 12708 12549 18583 20347 20060 28117 12160 15957 14476 14926 25023 8476 29746 12742 11409 12378 10851 14817 26464 16104 13898 28327 50325 15601 28630 25656 14813 27545 31767 37224 8098 36058 15044 21999 20840 14841 13543 12453 21537 20201 5361 11754 20015 11574 10739 109360 15064 12540 7340 15922 9766 17730 5197 19999 25635 17419 7396 7270 11308 26064 9046 61622 13540 22573 8889 8582 10089 73251 6437 5597 10035 8433 16516 15406 6363 9271 6308 12830 12218 9547 20846 20954 11424 4835 9125 6153 19896 19396 10731 13021 9977 6974 16532 9470 11533 12914 12450 11708 12080 11539 16933 13848 14687 13716 13663 12684 7415 11193 14269 7182 7015 17031 6337 17151 10149 23336 12404 12624 11858 10257 7382 13722 5934 13392 9117 7857 6438 11922 30995 5439 4621 27757 8573 12009 10632 11181 4652 6064 11065 8249 17140 5523 11337 6202 3631 5887 3942 11394 13089 10234 20353 9477 5341 8857 21096 13856 11173 64768 15817 12156 17291 10770 11056 15086 ARACHIDONIC ACID (M-H)- 2082554 3960427 786807 1281756 1001869 2352648 580788 1001320 531002 388947 1746776 932476 863520 561669 1071424 2293958 634495 834928 329965 909974 720999 1706267 1596850 656135 1356405 878280 1406648 1793522 355076 703866 697811 1130460 708192 721657 335407 1313237 1820175 2188291 1754158 726247 1824026 2544600 744406 1448392 894042 2196481 1503169 969798 1764809 1101665 456893 1881416 945844 1341850 1420471 1285567 1675643 733183 1193318 1648277 1504089 1153625 716700 904077 805938 468088 1529099 992992 876661 914872 509185 1157793 1911847 11566 456124 616115 1178211 1041000 661426 1581673 1333300 1720393 1602931 2261793 508615 1593918 591612 882772 1163467 1750491 1680824 918982 683783 983169 1912928 1819226 805436 887646 1097712 864951 853287 602042 1318741 1477690 2094392 1557491 545512 457147 810363 1525132 2272822 1709801 2580633 839058 1777500 2076013 1545774 1208900 561186 1540222 1543872 307115 368451 1956008 1067708 1172320 996756 1210045 586824 1052823 1235881 638656 536661 638234 638906 545379 474338 383158 460366 509471 368234 564183 398722 771965 426159 362594 381855 467308 133660 315308 550494 452761 686620 300170 958344 768000 892293 399797 363044 599590 390734 547364 535217 563186 567218 1046453 410881 810951 283057 713964 591300 447775 504220 1789376 514949 322415 751446 399082 1607518 1033728 527682 881208 260689 318549 847345 423657 517739 222333 430824 602768 610855 419729 1590735 484073 357375 486616 761757 714669 305899 568013 274493 303463 576326 469448 327943 602257 728040 1455804 1119831 1384251 679726 867564 279025 450109 473275 1185361 532836 413440 258999 280694 1175244 431297 380644 1056598 553099 578809 320137 860774 346401 348998 501949 1308476 1036161 686410 754092 447343 459183 735243 521715 1305752 1425685 405391 936193 583528 628687 545546 500226 509874 405254 1017388 1032992 621306 435996 955449 330889 568254 AZELAIC ACID (M-H)- 56906 74540 79116 65642 75805 65883 90695 102360 95450 120399 81861 116893 51080 122649 55326 114940 108310 80845 91587 50757 70599 51710 44878 47086 48569 31907 78852 68406 90581 72626 66535 101393 96116 86194 95237 121606 107873 156343 94777 49586 203475 71320 70544 102295 79972 75530 126678 73030 100216 112622 121644 104150 80483 144509 178100 86974 112417 112136 136350 165006 157870 108983 110559 88130 59665 81472 155876 36801 51932 66632 65419 56933 121509 19156 64413 155395 144043 91685 66846 91166 304073 100972 103468 83812 94560 99128 221557 70417 86974 106888 80172 77296 74582 77724 67690 117709 111147 115778 171590 310416 83291 75464 71148 78986 48239 71993 68170 62033 69121 68395 75380 110012 80253 80584 80555 68091 103234 100317 137051 75864 90741 110065 127585 133919 75014 65176 85183 82236 50241 108783 185193 257376 87899 82785 148037 199857 124790 72976 400381 114896 72531 158520 132724 97189 73628 94820 60553 55660 92569 65254 51355 111451 38447 235392 50477 63704 164648 148270 99674 105353 168476 84683 66724 127362 69358 114823 110829 60329 67213 112468 86229 277103 71690 73565 85229 133925 104664 107142 205458 114654 134974 144632 89939 91697 80030 124780 123831 166494 76873 79668 101414 114634 69567 152463 113926 134708 58374 106051 83941 59509 118515 91121 153374 164260 137504 108207 118348 71281 59325 96993 111437 102155 162147 86218 231306 60407 88977 102473 117419 124014 130951 108918 117290 144456 83851 104182 160746 97574 172578 129696 126352 87332 64527 5310840 101540 58617 116474 86743 97863 77459 130029 105819 121421 102844 75633 104081 99945 126260 91940 80437 193070 136268 237587 111420 165872 103209 BEHENIC ACID (M-H)- 4335 9650 2429 3918 4661 9363 8104 3114 1603 40229 4254 8453 3740 6712 3711 8961 6122 5864 7215 6968 13321 7719 6332 4915 4550 3380 4065 4711 3487 2587 10713 4747 5141 8116 4159 5728 13208 11328 2777 6057 5444 3838 4175 9009 9110 4670 5023 12144 30929 61264 6090 2778 3912 8909 4069 4231 4170 3161 5707 9228 6009 4964 4297 3904 3682 8643 3641 4340 3624 3215 3182 5958 4699 4824 4438 3464 2816 13554 6276 3343 3837 8461 3588 5619 2416 3895 4044 4798 10291 3564 7115 5401 4222 5920 3526 7401 3880 6566 8400 4011 4800 4780 4918 2859 2823 3452 3222 5794 5469 3902 4228 5334 8877 3798 8028 7747 6799 5627 8732 12598 2669 13100 3546 10009 4323 4176 4812 3991 8194 20269 2194 4538 7188 5065 4966 21356 6307 5897 2697 7141 5309 5401 2525 5207 18038 6203 2821 3129 3862 11091 3645 29545 4044 21003 3672 4142 6700 22462 2850 2490 6366 2533 4321 13118 3412 3078 3719 3738 5054 5033 22793 5034 4829 3571 4100 2547 3777 3635 2245 2900 5413 1594 4193 3188 3517 3994 3163 3347 3240 4036 3878 6352 6394 6910 3581 3887 2747 3957 16441 2372 4413 4181 2760 4443 2270 5396 3147 3137 3226 2432 2832 3985 1450 3986 3285 3022 2203 5021 6668 2433 3451 12615 2937 4239 6265 5407 2376 4124 4309 3342 3415 3610 3165 2456 1675 2759 1811 3869 4978 3185 4803 4158 2026 3879 7160 4095 3555 29517 6192 4306 5798 4362 4191 4321 BILIVERDIN (M-H)- 24379 17222 13931 12539 10103 7978 25244 33475 32030 4928 30349 20967 26837 28608 22743 30359 19688 15082 19741 17367 9354 14753 29152 33571 33968 28957 20043 41653 20765 50186 17454 31637 27699 15049 30082 33713 16349 63304 21568 35521 27472 51852 22625 36607 33751 56256 50684 23169 19603 20079 21559 34907 19663 30103 33963 11612 14665 35292 15991 10732 38557 16805 21546 23173 15759 21472 40418 21133 30687 18800 15998 49658 37537 33118 25019 13380 30388 57941 5968 31406 27276 18643 40898 18899 19254 10786 30863 35674 36232 7926 20453 8233 22414 37510 18259 41098 18613 10760 8813 15806 11275 8318 24436 61650 22378 8865 7685 10326 23666 36763 15947 49396 26736 12584 25038 16578 13758 22432 50324 197124 18446 25624 10065 43280 16848 28607 23000 23855 24333 9739 30235 20084 30231 37403 11547 44911 18067 10787 20985 37296 24741 11698 24133 19579 27643 17737 20363 8038 27461 26325 14859 10605 9790 18532 22128 37980 11326 7528 21875 23229 10722 38947 31666 12933 12502 44793 19858 23803 27729 23541 15184 19896 20175 11858 17207 21230 18450 9682 17434 11335 16566 31469 13959 20084 24009 40922 23965 29837 19720 24569 15929 10343 33904 20282 31539 CHOLIC ACID (M+CL)- 2274 5373 31449 36940 4654 125924 16857 316973 55888 3308 25105 47660 91989 100075 33717 36297 4985 12141 21318 18552 5946 10504 13228 5113 3270 26886 5622 13748 6934 5240 130614 30681 4249 7650 8574 5006 149312 2948 73676 13895 8663 7700 7082 8452 5147 8714 7305 6534 7984 11078 124559 376290 3908 129724 6399 6215 45423 4783 56824 6265 10923 4797 6152 35640 4033 8530 43200 32069 41385 12876 4066 148916 4408 3792 37200 46751 15761 6741 13204 20878 16276 250058 4724 2379 4514 3563 680886 7213 2796 1146 46186 6925 15422 6001 7267 22718 60196 152488 16214 27361 15574 106994 4376 4637 41094 240061 9146 8088 5976 13621 20607 16499 10290 14122 3451 9369 19026 25681 127931 14405 8116 28096 5273 8331 28188 25807 6825 22572 4575 3966 4290 8429 5096 31566 40275 5587 5767 11951 361587 46438 274911 18483 5917 80061 6383 32238 5836 32218 3929 26382 3851 9958 4338 19064 18339 3422 6951 16457 3962 10144 33537 10520 3073 7133 21217 12185 6608 21801 1577 12883 95018 3232 27314 27176 2783 6637 8787 CHOLIC ACID (M-H)- 8485 5144 18582 3288 125690 129797 8537 12555 477017 52615 5470 1229419 2428 154637 9533 61566 126795 269297 282923 6691 6821 91187 96095 19452 47339 6020 87747 9681 70865 4897 28242 12206 44246 49949 22351 14714 3197 105713 18311 50190 6227 25017 13548 20156 608882 117596 19911 29591 24809 30627 966728 7558 16506 470999 76584 6799 45270 39372 48027 37312 22759 10000 27487 15901 50516 1974 36089 29420 36683 9552 7595 11137 57654 832201 1201066 9489 6533 398618 12665 11978 8905 5910 134420 5895 21657 18407 183415 17822 4717 44918 8978 5167 11547 15793 109870 11683 25959 146494 104783 5928 5893 4982 144642 43202 4584 11172 554854 3474 12589 11340 102593 3928 129843 33866 15907 4290 33968 49015 40511 718562 6888 1451 11892 4924 9029 16548 36666 12181 2662949 24515 13472 7910 5530 163795 32162 53746 14055 6449 7593 16045 54036 6828 162918 422275 44786 67527 40136 487532 16600 16497 174471 1121011 38826 30286 25170 53379 78534 21930 61114 9384 53935 39706 46574 18058 46442 70836 93331 567107 54085 33516 122014 3327 30374 13906 44416 162890 14529 12596 11961 150795 42165 120238 28394 9718 20564 6613 26401 4221 48592 23543 4734 195248 217477 30507 35746 61256 2522756 280665 939646 50333 11214 223059 2177 9565 14643 8984 5193 109132 18577 124965 12531 85139 13375 7821 31386 12300 61784 52787 13973 1943 20350 5634 62393 11737 27987 7661 2349 3239 116271 36445 8451 23149 5777 75495 38917 16865 7317 55342 4649 5697 36181 267227 6396 72755 72435 6451 8792 6737 15610 20040 CIS-11-EICOSENOIC ACID (M-H)- 93843 164747 8991 147461 121348 240390 94520 77141 4588 71447 88373 81576 96441 65356 114498 290661 132779 104939 50791 168240 83874 204228 329976 49151 112507 56288 75892 126134 4074 32377 36871 105842 42496 51897 38568 61928 102467 159641 166340 35436 132181 131713 83955 65490 80986 172109 138472 63640 111577 210942 154840 115861 120963 78666 234549 141976 173437 46272 93748 139957 244913 155780 56472 89313 93437 49251 180438 68209 90392 141417 46332 132475 229144 1543 62433 79917 199560 105656 64674 176915 124407 115578 187284 224934 28573 133021 42738 86839 80017 70891 181784 68350 29675 79680 126912 118226 77909 124191 106268 87952 109970 67964 127567 87617 205393 84951 84403 44660 87604 70000 165072 103533 191913 170138 170100 181404 164247 246714 20091 73648 196409 99341 11590 259108 74679 89180 103139 50420 29298 28014 79487 46161 8797 29858 94261 20107 44580 76923 35921 33703 26645 48237 28721 89929 20769 29247 57948 68137 6054 10309 44872 40814 45450 105395 99763 60666 79595 11828 8234 121015 10644 15810 33495 27159 36009 65228 5806 35949 15682 62232 80597 21795 52786 95656 36940 13872 37840 11052 106843 48305 47670 40308 11913 7762 113728 14034 43371 26210 37762 42202 40778 20339 107888 52516 30603 45995 67432 76176 9864 48385 18129 12570 33954 42646 25802 75907 62818 153838 48809 114752 86430 36978 9408 34119 6893 51758 16801 12685 5794 16834 130541 17253 5632 81326 34609 60999 28104 32370 13282 16731 18974 68854 94243 3723 51692 9552 5314 15473 6918 38103 99791 26626 52637 29758 11629 17034 19706 31284 19302 221012 117415 47743 21379 21263 21336 39092 CIS-VACCENIC ACID (M-H)- 7978792 15934138 710972 7937248 6691434 14566181 3661160 4815417 571941 3878422 7603549 4615075 6387901 1825095 6567707 13174230 5189876 3612909 2287298 6915258 4189543 11369946 10327221 2977512 8529855 5141636 5668533 11020808 372213 2692177 3331042 7094112 2884744 2598466 1375390 3270507 8141906 11110336 9969998 1697673 10043058 9883119 3592167 5245332 4995214 11173640 11011903 3282604 9121876 10236869 5771534 10819609 8076755 6529188 11994062 7175074 8781726 3600737 4871813 11482662 14038517 9091526 4266061 3717013 3816441 1596611 11299726 3174462 5751503 6280860 2299577 7629757 12393921 80142 1996048 5473898 12309918 7434417 3148176 8717625 7623894 7172059 9460670 11867732 3049421 10809071 3467301 4950552 5794490 8564717 10111372 4586290 1097029 4352761 9219737 6788455 3620188 6371194 6247394 4973986 5938688 3056997 6260325 6387033 12679825 10353284 3626639 2412926 4146073 4420607 11661459 8051151 12539550 7891070 12097783 8878660 9390940 7121479 2567003 8957855 8727035 1396160 764398 10628953 4614853 4894039 6606529 7501012 1118388 3265017 4412272 2032770 585832 1573818 4707553 956253 3219574 4530155 1908834 1344768 1472987 1552349 1124646 4955555 1425119 1020542 3994338 1919899 306405 540885 2438687 1962055 2469906 3062281 6012488 3453717 5866477 713952 493596 3648210 405450 884217 2404244 1277478 2174571 4115875 280829 1895906 845947 3249738 4282366 1247492 2041438 6744189 2177577 795180 3688332 745043 10150224 4696570 2514612 4572676 409870 326672 5592307 756233 2199463 686867 1699302 2513520 2615523 904452 7886008 1608262 1522695 1315492 5249240 3414069 347084 2397895 491686 501590 1837800 1648000 1217589 3247503 4365000 9566348 3881245 6431811 5332611 1962133 685278 1390316 404233 3783256 930811 555660 404672 655138 8886169 1064934 340166 3838519 1480751 2508764 1309736 1614006 749684 774523 710457 4518901 4606721 642179 2740861 438657 414518 855227 523104 4264526 5831215 901848 5043669 1088142 894755 1320515 3506153 2209424 1209530 10294541 6762433 2346356 1085696 1641194 1049279 4785787 CITRAMALIC ACID (M-H)- 7538 63162 257123 13553 27438 10075 12204 12102 16341 17452 18859 6834 20293 11796 19257 17557 6689 269392 26529 14778 47007 14482 6641 21470 34201 28871 11566 CITRIC ACID (M-H)- 2293702 305107 1297708 1613026 1774929 124136 1829273 741347 1161337 1110528 1642387 968570 1555057 159391 2864103 865161 215849 1115684 2848083 3682940 2610134 1512136 1218104 1870448 1742093 2758268 4896600 1414877 1209720 1875963 774784 1667196 2260004 1090693 1225195 698521 724396 2241281 1853209 486409 917417 1144925 327439 1473363 781717 1106989 531113 1335126 875512 2027443 1745616 2052695 2448495 1375413 946762 3071508 1482803 1730376 1244073 686818 1162952 1060218 1262015 2661247 1313424 932514 810403 838658 1262166 870290 244684 1255940 2982862 535082 1111559 683312 2305337 1480536 2284550 1004202 911281 473250 1246980 939707 2570249 2107121 965344 777418 1757844 1075496 2556901 1470387 3955817 2647905 2564545 1269830 3118950 1147379 1030629 617603 1317810 1892347 2550074 953610 666298 2462629 1142969 1011205 184668 395212 1955855 142457 1022583 1333582 2274401 1661575 1128479 2035032 1931650 1753710 1411287 1806751 1345018 1762879 1015527 948603 2375954 1344229 1041523 935413 738287 1540560 1210482 1169395 854877 872570 1129231 91245 895469 735757 1489624 1257172 652400 789116 1402616 1262605 1727458 929619 199397 671050 1950682 5049938 2336924 4197323 5161342 2560419 424305 1574942 2414038 1046011 835021 1751350 535037 1228315 1556056 109981 541805 613830 828155 1536447 983319 802601 1641281 304613 953824 803939 925172 2837740 1722199 2265980 126761 1573791 1030320 1358430 1698421 458478 990082 896692 675762 660286 1980967 1267960 772584 898854 1193844 1033889 616335 639774 1584752 620082 2935047 1788464 1108787 759128 1747160 1117051 2412661 2278196 548502 756482 484847 1111756 964969 1934356 1878150 2130978 3058060 1247882 1144180 1662037 2124173 2501811 860283 1310980 2479023 1896816 1279011 669142 1306556 1631699 1335927 1501807 84401 2199726 2190933 1507172 1224535 645413 1022390 1352354 1518649 2027986 3904163 1044770 890261 1306777 1052503 1791819 1775035 1882887 1636716 1359625 1365146 1053702 4321530 CORTISOL (M+CL)- 77193 297523 164441 50762 143309 242126 90562 55836 81903 74400 241825 185632 28027 104433 15684 72899 35470 154974 66787 89283 160417 123287 63288 36723 72690 70984 293699 40576 40993 39742 286662 25052 39740 82608 161003 41724 210899 274776 129161 40199 43119 216990 282336 73331 51885 207999 127524 172031 85562 46360 14616 114884 173291 198897 133080 18236 102859 43484 63342 227529 216108 168188 105265 93664 64701 61132 182269 75715 46668 147037 155359 84468 73489 85498 7086 75579 61945 69400 78280 99844 37012 133574 143477 93179 137851 75303 93680 133603 79784 134402 56613 55241 170934 114377 125092 73146 100923 75620 33440 149502 48084 130537 97036 130237 267254 46899 47961 57938 137394 199380 35601 90967 27941 52692 37770 71737 39890 122228 105167 228147 72931 63113 132097 131759 184130 155144 31622 83106 115373 59089 93584 80072 61048 107515 53274 111602 15942 106341 28174 102641 95465 55132 105665 166890 31367 101223 168759 100964 84419 48427 76614 133040 91606 129844 93891 83107 58416 88239 62647 70853 47560 51514 57008 208909 110229 79005 60680 66021 118351 71822 65777 128407 76863 42485 74616 79336 41019 68513 75100 67869 82859 78015 53745 46036 64690 91989 83271 82715 87758 66441 122220 30991 147009 56144 79092 82282 109919 35573 40927 54188 96871 152492 10294 8987 44646 83106 44622 125174 91316 47206 63627 72110 111563 78165 111668 31600 99968 84153 65113 130892 145694 42873 116533 81972 101804 103374 42825 67613 81594 49171 70207 59885 70804 93591 79935 88591 67128 33163 65184 88281 126570 112734 60395 62301 96364 20539 49515 47768 86919 68916 48071 51486 121953 49497 69205 CORTISONE (M+CL)- 34499 75102 48889 10434 49170 54285 34759 21366 36531 37767 52389 42679 14856 39472 6903 38729 11537 43724 22327 29666 36970 45027 32672 24399 41388 44523 43524 22728 13069 22801 53397 13495 10907 34606 49458 16690 65227 56626 37203 28229 23783 76064 42338 37834 24527 53922 43911 45565 32446 23519 12672 48987 29405 52298 43067 5722 39823 36467 35205 53269 63980 48942 46441 20120 22753 22237 44487 36871 28336 34833 45631 29243 39579 35253 8520 31471 32445 34377 25250 54729 15538 54174 61701 32834 51514 24891 49354 46607 36480 50078 33126 21127 62242 52033 57201 24747 47931 36000 6636 47561 27014 36753 42172 40686 57105 14691 30351 27561 61819 51531 21247 32835 26407 34512 17878 34054 17249 37178 9840 60694 42863 25324 54320 41004 47697 37391 25664 32181 69759 36845 34476 35481 29748 42168 24761 41425 8480 47988 16509 44233 40748 31422 46231 42780 19585 30167 51585 19306 50313 43194 30343 46413 43452 54622 50400 25373 27396 48619 23140 32722 24377 26519 19670 48534 78757 30697 39831 43030 57308 22178 26030 47678 42586 29669 40955 42972 24123 39165 44659 24037 41390 43981 17292 22018 48759 43213 35515 49531 41772 43506 25235 21716 50558 31452 37141 50104 38365 22996 20662 28826 29860 69865 11625 9290 23304 37731 27100 68790 41362 22442 32000 30808 53152 32453 53292 26860 49019 36538 31675 51234 57319 24532 46571 30945 51640 38371 6075 45427 40939 31534 25665 27188 25770 27993 47224 27018 50016 24041 40720 32205 44150 46032 21994 34263 40770 7650 26562 43262 43220 28512 30817 28301 40811 23826 39445 DEHYDROASCORBIC ACID (M-H)- 1338457 993284 846821 1083526 783392 487720 741767 758487 776870 791764 634902 607493 70168 662869 563014 521199 103754 1260323 804966 1286802 610026 648072 642743 828995 1121114 1592225 1259216 924818 584546 701049 926551 653722 506712 1009859 992319 1362455 1040093 600572 777671 686883 532358 935692 880643 918476 140602 1122003 557516 1096675 954918 894153 930278 1123614 702412 708384 1210849 1078160 557359 891929 677962 692578 489626 589114 724795 204006 312628 280547 228350 596684 852329 734110 795908 918669 941957 811624 841904 778941 297156 393778 971564 577115 976128 1292863 695983 340277 678750 454468 706848 872531 631900 839874 865592 675005 1156203 545506 801519 976643 580610 834708 764991 497001 567634 1167719 658243 802930 830433 915724 771741 937671 546914 930935 895160 701246 809123 801192 805146 858711 860309 1168194 827835 934950 775587 882490 728880 757538 431994 671136 1130838 563212 616633 638441 361898 740635 379684 888764 247560 769408 836422 442261 1063686 923956 1062970 752213 932925 417970 550540 488418 589598 851236 884233 600583 365351 808759 518371 746176 1136997 65129 484718 106837 338202 706785 412014 180108 351487 639372 1137569 647236 948882 806458 634455 433054 730557 728797 895288 1092248 947732 625897 1028950 648758 1241844 474866 392443 432738 624109 671349 814532 894504 640426 497515 611620 459554 493380 359605 461744 887762 597990 891485 758760 470709 657596 324788 205498 603299 537464 752578 1547442 365774 650208 382288 500079 663770 453847 640462 874231 255130 620251 906782 655601 339848 874011 688626 889260 300492 662253 67632 753347 682379 611256 673866 894878 628625 793945 771204 603494 454582 470501 577228 591475 534749 776659 762076 596682 734110 551477 746731 DEHYDROEPIANDROSTERONE SULFATE (M-H)- 3212278 17690778 18677851 2092183 4920283 22229064 9673202 12205359 5617564 19756967 12644360 8983931 8809134 9291143 2160496 35078243 2735439 20655377 498080 1124140 4855378 11931214 18885620 5451412 9447396 7769732 24627663 183948 1083448 2046639 17191132 5939826 201237 9198296 13121668 522206 13516760 18913920 581213 2198866 11393890 17806892 4422061 7140890 33286285 14676449 16367163 7953412 22035722 3246639 8799908 14331915 1049936 9593250 18807342 4436444 4880794 9725240 18443192 10913492 11156953 21936856 10287170 1330819 6077787 1205755 27173509 8495281 4209957 8046187 7413312 1711890 27300010 2404496 2050863 13650015 14352550 6203384 9177662 5822227 5093482 4490797 10655808 6492730 17780989 24700934 5971497 2297976 7434669 18422017 590815 14456350 8753023 5968506 20120984 35755096 6256949 1564759 11369603 8536510 1046944 12546956 16982532 3033519 13315757 12257304 2505345 5658742 7927522 12672385 5080459 18279473 16104459 7822656 12436258 10079092 2884706 15721382 4161341 16251069 551536 1546139 1792999 12234664 17270141 3716647 7700737 8491243 40329214 290884 1680781 1731368 14380248 6114799 324783 12269457 20089116 1065026 15883700 15081060 381701 1877884 12550298 7769690 2518922 6159277 18884236 11926211 18557230 6671204 20229812 2964151 13112051 19827134 831108 6571829 16930664 6345511 6597407 11905428 17379988 5053541 6512408 16923051 11008263 1889986 7622717 2253717 21505294 10366940 5423545 6515235 6674274 1475101 23122474 6925494 10964590 1062181 14338960 13775134 5789172 6622047 6438908 3170326 4159882 11770997 5302347 16959301 23098274 8267644 1888925 6597086 13387850 485015 10931003 6681599 2203260 26820395 21259622 8705635 1267778 9034808 9371776 981768 10329398 17733792 DEOXYADENOSINE (M+CL)- 79896 90252 39675 37812 50898 37925 37797 56912 54824 107077 46413 111273 63919 59080 98839 79376 65624 51991 74028 70735 65324 76335 17343 27985 89094 43252 23427 36379 27129 46330 55377 118029 48063 76540 59553 82061 176628 53546 148522 76462 64906 56642 69174 63167 40852 68868 76383 95758 69880 96150 44105 72600 58344 77353 47456 15810 76130 6102 30594 57866 73360 62722 98644 82584 62617 64577 49667 23668 100516 39892 68340 44477 105528 86840 117482 67878 42983 77852 59320 41039 108578 73377 68176 18845 56633 112923 112339 74068 36379 59657 82662 4086 122569 50275 128867 76568 68144 61538 60635 44463 58554 117010 74084 72859 56117 35287 141248 55341 43578 79286 57014 47176 8005 52534 46763 56490 55497 31955 43418 49860 41572 47428 85247 47437 32481 44051 29676 40958 34465 39969 36735 73960 31491 21464 45990 34775 17817 19238 40132 42076 36710 37674 22037 55109 42132 52993 117740 43578 70145 73593 55797 24947 35004 17925 49490 55059 23800 34986 15948 46255 86977 43578 54266 27590 20767 20337 8991 44312 43384 64873 39429 115098 61548 44952 32482 43894 20933 9109 27648 22595 19382 21356 40879 55109 76674 123436 42895 34009 36463 33071 55132 33293 23083 28707 51365 36948 38193 49203 89175 8852 12721 30753 8403 40534 27426 18022 8320 24704 39365 23498 30091 24859 41111 42658 32418 77282 38610 27364 27514 21679 39974 41212 DEOXYCHOLIC ACID (2M-H)- 570 2112 3348 10203 627 1686 104147 2356 13186 6598 3327 555 90877 3002 32852 3524 7377 15586 9493 3760 2100 1697 3642 3768 1373 4465 11472 12727 70137 4646 7992 15764 2288 5655 9928 1403 9333 3522 11508 13709 4155 5070 4187 3812 9694 3503 7746 7192 844 32310 2127 2145 5231 3479 18400 17496 4955 34995 5062 5441 3881 1079 6745 4259 2528 9229 4997 1449 2778 2324 4216 1275 4191 3838 1432 801 60955 15956 17706 13238 1695 9001 24725 688 3701 486 197690 288877 828 2469 3922 601 10810 36302 2314643 871 794 3567 2989 6227 3924 16498 2420 535 589 4284 28093 13008 10251 193673 24631 1601 100136 2705 4704 2432 5898 5896 3022 1172 5242 1740 5230 3072 11973 8931 73654 8944 15656 2030 76486 3565 16266 2563 7171 5535 37122 4998 129201 16214 1969 16059 5360 9533 5576 2502 4153 2264 2139 34473 3558 16415 5369 106544 32227 20289 2693 6355 46371 12099 4342 19916 6652 4046 8415 1962 7050 7210 51777 5584 1502 6040 27686 22567 8494 4433 3681 4652 8050 970 11083 35312 8126 982 11868 10805 2528 6969 2745 663 5337 1782 1970 16876 13301 284220 9444 4733 1889 DEOXYCHOLIC ACID (M+CL)- 14228 6714 8642 31148 37200 41213 11671 29102 229274 27481 18979 69865 66311 18595 21247 9050 276279 9857 155140 10054 51140 67985 6944 69499 56994 7858 29208 11463 23173 19185 28308 35765 35791 21158 36760 62555 17230 38039 169580 41896 47599 5348 74261 28328 43002 59762 23828 55332 33660 61086 69923 19574 36155 45436 35706 11874 34766 19663 10366 23232 55360 10042 17736 8435 52472 20375 113230 30041 28044 43251 20195 33334 6852 73658 72690 2683 42008 120931 44275 11932 41790 8217 3782 36357 20675 41896 3141 33842 25924 16054 50415 40203 25010 15064 33324 13368 38102 24541 45023 20861 24171 6617 20277 14339 7642 161644 44746 16080 90984 80943 10924 30074 76284 42514 22575 50735 5579 9463 20674 10380 6847 422669 45947 24077 38257 16979 6523 44016 16209 24637 130621 1689869 31093 19654 41896 34156 31888 46854 86246 38945 20267 19829 53085 133003 8493 91141 26189 428606 128059 29734 198911 8346 37147 12723 49045 38918 32752 15485 43705 28074 24874 34717 68173 12745 171966 61321 67208 20785 165404 27642 71925 47434 52541 35923 17570 111071 14007 44944 220842 15955 70984 26711 75938 23294 23437 46136 33820 40837 8478 27367 11812 28458 118111 7412 19241 77666 42955 9807 9665 215431 112923 80270 7714 45925 124775 60162 37855 82216 51337 6854 44757 50355 18824 10826 48287 7930 51938 129051 41487 22703 44601 97192 11952 93816 53190 42805 18330 15089 45292 58500 20446 62330 122523 29869 19933 73274 68352 36877 55926 43572 24039 56498 5211 34775 22363 105577 15102 97133 503688 11888 78970 55613 36700 12861 DEOXYCHOLIC ACID (M-H)- 93891 21440 219638 209610 223136 59805 186213 1378510 149407 75148 235158 383159 91313 107579 1309807 40943 149250 57037 291514 395932 463263 351716 23308 167232 56762 161001 92029 128203 212306 224691 106847 233414 389422 82239 30325 987630 237918 316346 15566 463139 169495 145831 342618 124520 327285 199625 410679 356529 99269 242193 287271 136616 70343 229505 98294 39326 104688 334289 43829 112141 34446 347191 122464 753278 179166 163278 297233 106593 219779 260743 427156 212673 639615 241552 64353 234347 19214 205171 107383 283817 216217 166030 80782 324078 246417 135716 76513 176945 93603 212430 115695 220011 117361 145543 120263 80423 33179 1079660 9180 65158 529835 359601 40626 151746 459948 217097 117022 226389 79792 34530 112305 22430 53923 2004037 718726 132964 237027 90841 31005 294885 98681 150751 992512 3045081 130854 120128 286621 242193 207124 273943 325971 234591 100837 110390 314164 63318 35632 563636 49976 1930407 825306 232867 1007814 172615 231172 57166 156772 273236 182612 74767 278561 156782 142701 193734 403927 45391 1048504 339158 471666 143901 872435 153631 367948 263241 292146 248856 91780 817816 64194 270787 1513226 67002 507376 164239 513988 128802 133645 304713 205549 262162 40118 185177 52736 181188 808442 40420 105690 528950 288844 52238 47185 302129 726935 156511 33150 256579 706577 360145 212906 492816 285361 42544 201992 310521 126303 51239 287705 25744 312377 839486 242834 123148 272591 601797 52048 552428 312023 287312 26300 79443 229059 386939 113754 442909 816422 33573 120539 433373 406385 151950 311422 247359 116261 354031 190855 131021 636887 69179 559137 2407271 59742 479763 333236 191799 51063 DEOXYURIDINE (M+CL)- 17842 23417 22003 30846 38928 8494 36200 24815 44403 23028 25287 43506 32410 24588 16701 46816 37635 28497 28898 17531 24565 20226 31507 27126 23657 27521 40433 23922 27508 29980 41332 23673 15000 40205 14475 27426 56226 33097 26066 21634 25263 22535 37407 15433 28054 30469 26497 27426 28057 21026 41574 31761 31234 10231 34123 23476 35809 24053 23924 24396 34439 8985 29711 37478 52244 16107 35741 39420 23393 33125 23095 41704 15951 40567 23163 19670 29982 16131 22572 16871 22993 24311 13527 38869 DOCOSAHEXAENOIC ACID (M-H)- 968545 2466736 317866 853693 489126 1075462 571061 487071 659982 235876 1219341 745613 1006227 369293 798516 1783163 621518 551934 889358 684908 571021 993364 1341790 914212 758833 458728 700404 1031479 113553 611997 318735 893501 467532 298887 336515 641624 1045871 802809 1221587 426644 1298826 2193476 621111 1459291 2254974 1087534 998872 1108101 1512623 775745 426789 747931 738019 1021845 1473740 1180213 1275641 734712 706809 1345789 1506787 747996 855699 621754 640562 389237 1192323 906186 621497 695488 600186 934918 956384 212758 444244 1123071 1751930 456158 970736 543237 1439914 1555764 1072548 362311 1118692 258409 347248 780465 1485517 1058671 1282742 334023 638287 1212005 1489104 502659 1183553 621518 451403 1140496 338361 757014 897271 1772704 828706 683861 311507 675059 1273905 1339381 898531 2080106 606593 1261355 1398285 984799 2463355 492090 1045844 1278237 221594 443997 1075503 679532 783208 814600 1047640 258606 489775 651203 358369 195690 295454 596664 249044 1347642 181495 395909 397485 514530 410401 367951 643433 351639 222608 870708 468885 85827 190893 482539 434492 459969 166214 412578 437671 496781 345142 189296 570913 188585 191877 492648 295128 440732 680704 176197 445253 245049 754548 470878 452705 1256476 1196094 501383 204956 576727 235441 898911 513122 496688 748772 169661 236497 557927 584274 345980 118082 355890 554646 723022 232730 1076456 485670 215655 534692 584622 513132 167519 621540 133276 218361 387392 200215 228991 1093902 603858 1427171 602146 997073 1129136 195166 130029 345998 134742 489523 247248 309336 108510 346611 773319 317856 136278 1140585 327459 951393 287423 278703 364841 219329 415708 802587 909323 206698 795999 209133 198905 512987 254486 715536 1006221 242548 576650 530788 379582 617103 409913 462171 288641 840251 1866091 411451 424699 462562 241583 466533 DUMP (M-H)- 9282 4727 7453 5073 4845 2133 12200 3033 5208 1857 2767 4010 4564 1939 6916 1436 8018 4148 9928 4740 6188 3408 15985 1967 4356 5106 9551 5944 16035 4246 18312 8706 17100 19379 22273 19631 19956 14425 16191 4675 8259 6421 10631 3869 1301 4262 4703 5132 4875 3867 2219 4796 4340 4966 2675 4717 9644 4009 1900 11073 5526 4049 5468 3543 3141 6642 6014 2909 15481 9286 2960 9180 16831 9837 10792 13369 10820 11801 16788 6146 5333 13150 12609 11095 EPIBRASSINOLIDE [ISTD] (M+CL)- 844796 877248 851214 865890 745423 851216 877247 842803 893615 889674 830018 824653 857908 826884 837988 827916 856165 855109 851874 816976 847308 869235 853995 825960 794564 838745 860855 844243 839948 832860 859690 830606 858859 876578 867404 999890 929735 827905 882075 879202 848112 857148 886976 844222 820184 867585 877814 873025 849519 867073 827193 796086 792428 796351 861054 752519 803320 808067 784383 860325 866021 824083 852998 870788 859973 858931 834975 821854 849769 761075 771799 835939 830891 837743 899048 875823 801533 833957 769551 865797 897059 906352 885175 892798 765417 689798 865398 837811 746220 850036 664795 850587 815560 736438 824146 859825 911126 864500 823542 866866 864816 846310 846352 816351 822591 749373 758234 827636 838308 913708 874022 846306 897771 155352 847521 837659 843497 753939 877259 882668 914294 901698 838447 859081 850424 826189 853529 942130 870449 854954 884183 896258 848986 855539 833556 903763 829486 849458 826858 780299 864671 836600 859084 855690 824020 832950 783264 888593 933894 881458 747535 771450 803605 802240 840517 821229 810454 848310 851436 882597 886356 926346 896852 974446 736561 843791 911055 871177 709627 853704 869663 852122 864754 876871 712046 855278 833150 866441 809704 863152 816729 820132 799849 770718 823843 806006 812171 863668 826622 879452 854980 884208 945555 852664 807289 837283 791822 764478 827462 808558 831724 1302942 823066 884779 835022 857878 812288 810054 851216 881179 903971 854185 906437 429449 831830 835129 778521 849538 823256 864387 820764 867027 884188 875154 930701 752283 878806 830854 937799 837337 785809 789218 753905 828740 829910 817594 863506 833557 886191 878174 891002 881846 902096 875493 907458 528464 836617 841232 878012 863104 844737 851216 851389 805761 796238 ERUCIC ACID (M-H)- 10182 26521 2273 9882 8589 21230 10268 4865 853 13482 6433 11903 9221 10257 7960 42075 9553 11614 14032 25305 11427 15735 25545 5053 15219 7876 9093 10314 5104 4906 10674 9169 6885 4662 7775 13435 16994 12822 3757 13869 14769 7441 7367 10774 24370 11890 10047 11318 24580 22591 17427 9408 11684 23292 7154 12376 7900 8137 15492 33829 16415 7002 7452 8548 5527 14474 7550 7135 8833 3582 7955 21827 12921 17186 23023 13424 20083 23560 20263 10361 12571 35933 8897 12635 7250 8869 10070 21817 19682 8061 5014 5650 10834 15339 10061 15778 9930 10691 14604 7646 13976 5084 22482 8268 7757 5802 8798 7443 17295 10905 10500 18863 25062 8567 14661 47771 8719 15424 22270 13541 3823 23674 10943 18133 10195 6651 23613 5745 14157 5999 1702 7977 11068 2365 6203 8811 4340 4254 3542 8255 5703 17106 1970 5788 13546 17250 3125 2831 3776 7581 18442 27950 10864 6626 4844 3180 3180 40545 1254 3785 4730 11429 8620 3858 2564 6867 7620 5695 6592 12065 11727 1179 4349 1407 8577 8537 4842 6516 3827 1444 20387 4709 5419 6986 6086 5462 4715 4346 10988 6101 3442 5469 7799 16238 3741 3835 3733 2681 2241 5520 4000 9947 8354 27590 10774 12465 8181 6017 3463 4847 1293 6954 3547 2831 4339 3479 17972 2137 1466 35951 4433 11251 8615 5865 1787 2227 6159 4771 13812 1539 8613 1887 2314 5018 5797 7605 4894 10247 3522 1869 3085 9278 5766 4608 32184 12801 5126 6995 6331 4257 6805 GERANYLGERANYL DIPHOSPHATE (M-H)- 6574 14603 4411 16088 19741 16058 18788 3473 4120 10605 10551 8424 10200 11212 20288 26600 18190 6312 13298 6351 19005 20212 10944 15797 12242 12997 13674 11988 13712 15744 10092 18352 15000 17314 10039 10878 21524 11247 21949 16666 26003 7662 11346 10718 7899 14202 9932 12959 23627 21058 20971 4435 12977 6720 13225 11117 10505 10488 19195 17984 14165 12719 12757 22640 9425 11521 26143 11960 5812 39068 15507 18080 13638 5037 4017 5960 9019 5520 24102 12685 6131 7154 13701 13261 5812 14253 8158 8757 13597 4452 7562 11212 8318 6762 28299 10526 4721 3923 9970 4276 9925 7861 18651 25445 9658 8738 11553 2247 7138 2999 3165 7068 4266 9307 2976 10579 20796 3604 10868 8359 3236 13601 15122 4491 6861 4947 5214 6864 10721 8613 5482 14058 24058 14140 5044 5641 5515 GLUCOSE (M+CL)- 7387 79058 25275 2731 4721 1028 910 3068 1327 1121 905 60163 32062 2228 133662 2162 1341 134020 92327 292861 293760 560577 399669 3478 4942 10057 4048 34735 1299 1135 2089 2386 2286 69649 1073 67578 3258 8299 3337 103690 2715 5495 123866 83593 471327 435673 2534 330461 130365 3036 4975 1027 2752 61749 2004 6802 959 2065 1813 90855 1349 1880 1492 121458 100715 6150 3562 325370 15428 23875 2830 10439 2255 148062 5288 118278 2148 4515 13854 430640 3465 422154 423877 3975 287168 2252 482 3927 11616 13086 2738 1711 7420 5495 1733 2502 37534 172912 9600 62278 74847 13109 162 18362 1430 620 83437 22826 1372 32110 127337 4108 30530 98226 10682 3846 3263 1158 575 846 15588 3941 1223 3213 18832 1493 22877 195 30178 7381 38177 4945 173056 1325 8508 5353 43363 11534 246836 5635 18877 3956 106756 2279 8894 763 847 3088 319363 1480 3562 2469 1827 1209 1825 6311 471730 186444 9385 383453 408697 66864 1961 91010 4067 4830 5376 3875 104549 1368 3079 66930 3014 611 5447 6302 79216 1692 230261 8323 6920 137039 114205 1013 6624 9171 3316 145554 2167 339694 9301 1650 9627 280421 4059 469556 904 1673 40977 1402 302405 3117 257147 1027 1424 7119 4640 1690 540 555 2104 2840 1967 4121 28406 10327 1133549 15951 182 395 832 15648 658 14167 30994 21889 879 62241 450 1144 678 1357 GLUTAMINE (M-H)- 37642 28966 29733 21078 22108 14502 12078 27496 8871 12986 8112 12652 24394 15887 11959 11399 15415 27789 16545 8802 23555 16176 15299 8882 16412 17244 27818 18600 12611 7779 27722 15184 12491 13095 16745 18994 11533 62207 60839 12042 23404 14838 13076 8467 11775 16818 16232 19101 9098 26768 6029 14507 13910 12488 10084 10505 6880 10800 21151 22341 26417 11807 13654 13364 15475 16277 11054 9149 28293 16999 17640 15147 16007 17740 34145 37843 24783 17116 19087 26965 13301 8714 49033 19671 9880 7892 19954 13365 13880 15552 12016 19169 22496 22943 22998 21729 11467 9516 7979 29729 26761 17889 22184 43921 14140 18728 18593 15672 15404 18520 27566 12960 14038 16871 27426 12718 10374 12164 23695 83375 21198 27402 21383 15363 7467 15028 15213 16316 15643 24100 14822 99408 18750 58709 33769 23113 14058 10235 26711 6618 15455 15404 13624 17411 3332 27055 21245 13484 11882 11630 8364 24605 10257 20689 7177 15623 16579 10720 14929 9184 9597 16907 4844 10371 24615 18025 19344 15333 28240 64796 16970 13981 15025 18178 21703 8335 15949 19245 76767 3046 16582 31158 14224 6977 7425 6636 10731 16472 12843 13543 29280 14327 GLUTARIC ACID (M-H)- 15786 4494 19679 4354 44846 15247 8738 15533 28357 8122 20852 27411 21849 28108 5532 8707 19440 4478 10107 25196 24946 23255 4068 20278 30101 5287 9384 36963 44984 27571 15829 15223 29332 23224 19302 19602 102855 17446 15258 8109 13804 18681 5180 22716 10957 23985 20156 3035 22519 3378 18684 4638 23641 23955 27221 150956 3668 77013 69545 18756 7271 28861 28317 5140 54550 24435 3398 7544 19599 31086 24647 5139 29368 10252 13047 12707 17705 25697 24688 4514 18716 11779 3821 5771 9445 19699 34518 43481 29592 31092 18697 22376 6388 17588 24375 11451 3847 3678 23271 38984 25736 9518 5710 GLYCOCHOLIC ACID (2M-H)- 18541 2238 7446 25172 29122 1395 2573 23385 1506 1239 2840 4879 5679 4555 68542 8463 9916 14770 17292 4755 6715 50707 25005 2358 23341 16376 34870 5425 6326 11713 1634 14702 5696 3725 20508 2541 7565 40335 12206 3161 15788 1290 41399 35501 5524 1288 1113 79116 4554 5356 12307 103140 1435 5581 2056 18518 7509 1360 18599 3597 156591 6174 2226 3947 5210 1844 140244 5756 21464 1763 2518 23029 5502 38134 20552 3211 1725 10225 46562 6579 5696 25939 7950 34161 137770 4021 4566 6822 4711 2062 1988 6724 38567 33043 32444 27465 1783 682 70741 GLYCOCHOLIC ACID (M-H)- 41931 33868 885926 35169 90680 78251 313586 323493 531813 1073937 37163 1133056 154856 122061 355685 100267 489071 218274 107047 275105 64239 104581 171227 55792 1022364 270196 72489 71577 23342 265823 338964 451491 489053 57808 26067 165247 92846 436909 42450 157440 172595 95104 1839897 596040 641798 26470 794045 97623 943440 100633 6270 125522 511982 62956 207888 121673 646505 1844293 63946 67917 91220 73063 1183795 64343 12369 78433 196843 139911 11326 21752 27831 304239 418119 39098 144551 180328 1171715 15228 991057 12381 45328 116158 267022 1348127 45864 57297 560978 111264 30830 239383 599535 291574 287694 138886 15659 29274 703330 198859 112498 224654 34240 121547 12209 53095 57373 198232 260054 202445 86591 147586 78210 102172 61354 1347103 811374 604775 215052 94151 1573958 109727 512758 243675 81666 44827 93635 227531 535897 1369514 725422 350288 158761 821652 247287 138479 216825 1385248 1284230 774822 43974 374994 150309 344917 220512 124983 3379682 734405 791962 252526 708113 2211606 153980 254469 379029 160384 133960 282545 323855 917723 91146 39900 547008 24929 100984 151369 258797 133810 41599 930898 379897 2831384 468859 296785 84862 79606 84621 29642 458441 540285 45023 103706 287860 19781 28888 339116 3196915 51404 62091 18173 552738 31995 1120114 327038 30151 79525 384138 244547 298777 1119664 541323 1426292 1134147 72924 393634 188263 39974 225190 338693 45942 213792 108251 756555 1608970 25446 563073 216138 289665 511152 271107 1207938 627545 159683 43200 41247 1564196 142467 2624337 401651 447546 66697 72034 503822 115962 418205 314963 271469 123402 132475 295030 903424 90115 2255956 75591 107651 2029244 2053886 180002 1849080 89539 552507 449608 275449 3023254 35631 GLYCOLITHOCHOLIC ACID (M-H)- 17298 100006 26458 20672 11555 19427 22071 16116 14256 27278 43336 25211 39091 10902 10004 110475 9657 8683 10589 19224 15048 29264 17688 20814 16405 3981 25635 63640 38759 33682 27696 23901 46177 3638 12435 8334 9131 12211 5249 18623 60925 6574 4527 20617 15878 89006 15300 35800 70494 17933 43867 53257 10358 52854 52854 20952 20032 7597 8889 21830 17497 78875 134211 1734 208554 12375 9829 16938 18565 5579 21365 6482 17912 102560 28193 10858 31858 15299 14898 5070 15989 23287 20962 48159 16539 68527 14015 132719 10419 63945 20267 15187 11437 65876 17005 8241 28951 8271 2207 35697 10672 49004 57097 15437 22224 39751 17574 12644 57357 15638 26996 97078 69134 43835 19078 19340 8565 21786 23299 26666 19345 30743 9048 13247 61098 14109 HEPTADECANOIC ACID (M-H)- 25751 49771 15509 33511 33981 69734 14266 28033 12927 10250 30882 25489 37487 21644 28954 46856 57530 24872 25944 52610 15021 49155 62836 21055 35703 19587 17211 27061 11851 10333 7198 29701 16838 24906 8768 43006 37459 46600 61047 14327 42282 29064 56509 26880 34111 33153 37994 27959 36013 38157 18882 22858 65849 23027 30077 30874 39530 18014 27299 28711 31084 22300 15113 42261 36715 24848 36473 28190 32903 28567 14417 28781 38641 26081 29838 49627 60672 27858 34382 38443 35704 38397 32464 24872 17591 41824 26202 21394 32971 22326 38375 19905 21187 33350 35377 34176 33558 22113 29695 58497 26486 31836 22269 19490 36591 34622 24739 11063 23227 25123 53513 37722 45024 32505 17842 32410 60639 43495 30038 40085 29383 17492 19145 31740 23938 45877 23979 20182 10371 19269 27803 13235 5355 20945 24872 18247 37030 9171 26590 14198 19299 16327 10837 22476 28231 27102 33696 34538 4446 13540 37090 16477 18276 107244 37618 9460 40078 7064 4524 26057 5540 18137 10553 25559 8002 42152 14341 15048 21148 19969 75414 15332 14646 20536 20490 22446 20416 19548 19877 10863 39667 16397 7698 10299 46282 7530 19938 13176 15516 17961 12899 28890 39010 27515 12546 31186 25573 26620 7792 20688 9005 8909 9408 27334 33838 20645 31617 37899 24946 27092 20571 18123 6416 25687 19235 16596 19077 9525 13128 10826 28994 19530 13204 24010 33485 18760 23656 27166 15455 13825 10741 21072 18100 7555 27710 6601 14257 15596 8685 27841 29122 10381 19333 12404 16160 21941 32284 36333 14279 26430 48813 21139 8128 21448 10773 18196 HEXACOSANOIC ACID (M-H)- 2161 4163 1768 3146 2433 5011 4222 2115 18198 2719 6007 1437 4257 964 5911 4955 4168 4341 3647 10731 6056 7698 2541 2291 1411 5605 2209 5439 4064 3258 5729 5302 1678 3314 2412 3131 4409 4457 3647 4355 13550 38430 2296 3083 3879 3646 2881 3799 6681 2649 3164 1849 4664 3330 3197 2995 3333 2245 2797 2487 3208 729 4963 2916 2149 2252 3103 9145 2717 1893 4164 3077 4028 964 2476 4021 3143 4466 3150 2793 3387 3071 4155 4453 2485 4422 5544 3049 2535 3103 2489 2046 3019 2433 2935 3359 3964 3054 3309 2392 3862 823 4281 7485 5612 2846 6904 4479 1610 6896 2247 5801 2719 2593 2936 2444 6523 8394 1791 4131 3754 3249 4023 10471 3486 3445 1431 2877 1977 3889 1435 5812 10333 6296 2587 2946 2966 10450 59808 7424 2645 8146 2237 2151 3153 5768 1647 3549 9743 2398 2427 1265 3924 5741 3302 2255 2857 2994 3784 1770 2127 4026 3208 5292 3210 3344 2823 3648 2423 3703 12619 1839 2687 2916 2895 2602 2013 1947 1739 2948 2682 1501 2118 3251 2668 2577 3114 3922 2339 5985 2073 3483 4632 4697 1523 1946 2984 1948 1776 1620 3367 2024 1732 3116 3540 2373 2060 2595 1176 2158 5614 2996 2343 7075 8225 2471 3696 1961 2037 2086 HIPPURIC ACID (M-H)- 239069 122891 2307454 442048 248650 259312 1602423 355581 500292 226871 242998 634068 1907554 761694 6682541 192923 752606 557574 178778 292068 77830 191960 320113 83631 21821213 486542 69496 682963 672084 227840 708234 795688 777442 64757 265023 82831 311330 105588 360099 187869 747342 303394 313065 1665682 492052 409902 3247058 305156 4030840 320011 361225 639550 352221 838720 287691 615206 242914 817591 212702 108978 436418 573647 217491 196921 162020 2107405 199451 59071 875695 171236 279117 107616 167289 619755 169479 190458 172780 24099015 44444 174338 266720 147633 885464 195693 46290 485610 135385 450108 2755541 174039 1355388 857824 253482 190796 540299 2761600 179873 1420021 292339 108453 8333665 287410 894114 86149 215852 133075 178223 341975 145714 4000770 5039630 96950 487053 2902803 144641 166051 286042 141567 142753 550391 1023630 470953 351003 228733 2410731 323765 168866 594185 2009862 638591 71839 2791835 415944 1685706 405147 1162561 1167539 495269 75802 1953716 97323 119061 19380211 1785223 107004 502805 1034593 202928 125784 371864 63129 436092 183400 1023378 163477 797760 575898 955361 279278 1651734 401700 448036 570806 13447964 205653 197158 2749587 5218186 228911 172385 2616429 320103 1019271 144484 2928233 302616 183253 284749 554584 1292204 452316 281859 442930 683567 152510 806428 723713 427904 140111 282230 154751 196089 151325 41285 3060349 32685792 58775 226664 784488 293834 307455 260832 46068 1843659 203906 551477 4767131 695598 1361328 576669 386266 171185 315102 395164 1107867 1820763 222410 2016939 145195 1164911 1227144 1959970 485703 244332 245740 182361 1832389 423997 141158 362424 458757 611924 2553186 232767 1158970 89848 311482 HYODEOXYCHOLIC ACID (M-H)- 8080 38267 85904 74432 85116 122361 143309 44703 203560 175916 229187 42663 152094 125908 208976 86525 86930 147747 31122 156183 128024 384248 196854 403333 550154 24484 337602 137677 515370 179944 78972 100608 144818 134873 132778 59026 101996 18315 99492 117884 152206 93996 91003 81068 30143 185235 60243 37044 50551 178422 80453 85066 403943 54406 91587 172186 22350 71154 169473 167889 89006 47472 157969 96274 420743 10833 62286 90994 130521 26087 335507 83596 5119307 588912 37712 33862 217640 266156 154310 86595 53171 92843 80196 106584 4962 19263 154848 242880 135013 160475 56448 140776 47763 185381 53705 82010 69554 124853 23315 HYPOXANTHINE (M-H)- 190947 97285 200234 91293 45062 47362 37348 80127 26118 55101 67993 54158 117611 102513 54789 33698 75198 46970 37355 87690 52759 77359 80361 35018 70754 34971 77561 56134 90325 16662 294497 75566 71578 29530 53959 23930 55029 89400 76991 27468 48266 31765 31304 54596 14777 28934 46271 26031 46063 57652 73142 56827 80557 74152 366605 22741 90171 82281 46433 77029 83736 65984 61684 31618 54490 13299 50204 42959 46919 32983 20473 31383 83971 36256 27992 63151 62464 33229 44373 40202 21972 49284 70330 74675 108411 198253 94600 94347 61942 79181 69618 98374 165206 101141 166893 27421 86563 62973 63361 38580 65541 78621 67154 141361 8405 43597 53612 43565 26065 31030 47523 7815 62131 52554 24487 15297 35966 12660 50158 80650 29579 78512 36046 15320 37741 60975 128525 57778 23392 73528 46552 33631 27835 84614 58328 91229 56000 47639 107377 40605 11916 99256 89160 31591 82348 98619 119674 24804 78686 69120 88825 39263 38594 91537 34746 32896 103509 19231 62389 40981 11425 41415 56525 23117 32737 55225 29785 56844 30638 43390 10416 45711 39725 22603 48008 32247 82070 44494 30126 21116 72126 63203 94206 47254 68608 75667 49163 60943 38435 54428 41389 20834 26025 39586 34500 26961 24163 67385 22216 24095 12934 31062 45908 45644 28829 48112 56994 41952 48162 33872 121250 184042 70199 161218 160020 126989 55570 31863 14384 31856 66432 45151 54916 26186 24757 46347 34807 26627 114705 38247 14502 16440 48137 57469 13640 23129 37426 20677 64716 20273 55163 60006 26597 18325 23068 74633 43707 IBUPROFEN (M-H)- 1997 12165 1746542 1013 360098 1448 4899 1452 16547 3640 6398 1328 5911 57209 65198 6550138 33071 12040 35376 4812470 19295637 27854 15577 145534 12505 394608 13087 3249 2831 3014 3111524 1536 7049 1556 2280 2079 4613 4762 6702 5508 4278 1036243 4034 9716 5469 3234626 33494 39738 2160084 35731 20602 1676422 443890 3447 9852 2211643 16829 IBUPROFEN CARBOXYLIC ACID (2M-H)- 4832601 1673940 20355 2375267 1945696 1618735 2503351 4747449 799189 4728451 IBUPROFEN CARBOXYLIC ACID (M+CL)- 126073 10471 132296 3781 149108 197845 214891 IBUPROFEN CARBOXYLIC ACID (M-H)- 1367 7475 8207 11920 1542 4715483 4033 5533767 7050 9249 1234 10122 3436 14283 5205 6992 3428 65119 2212 87832 2893 8847 3286 3299 2849 6079 10468 6392 7663 396452 1826 100249 51207 12040950 52390 26514 49541 51861 161560 50584 155488 141616 56749366 118434 236572 21968 52919 60143 38689 5939251 144970 2752 2427 3380 29910 3773 3201 1621843 10068923 1344 48806 12386 3041032 5186 18424 2634 1856 6178 6273916 1038 5267 2291 4217 2105 4508 1934 2267 2172 11741 46274 5812 25854 1747 1218 2082 11429 4705 9036 156765 5362294 14983 4387 5003 5626 6360 7695 7095779 2049279 36992 80118 193010 129036 28040 205776 20847 145088 196497 249167 42546 14875 4199 15255 1981 11572 33837 4047326 884 2822 2485 3975 8515 4822239 1504547 12123 2055 2319 3829 4583 5989 11743383 1626 45879 INOSINE 5'-DIPHOSPHATE (M-H)- 16120 12725 26564 18592 14736 19414 16077 2740 8418 13506 16362 11593 9413 18921 19896 15483 10990 21710 20279 25764 22731 16283 17194 17799 13352 18152 17106 21891 24780 1635 17447 23153 16916 11876 16115 21827 20519 ISOCITRIC ACID (M-H)- 1115065 363319 639305 1052571 2022471 142748 1075626 259540 534028 516932 390198 80037 315396 288515 952621 251298 1589652 343827 745080 98594 1139840 2956952 1794784 1435522 899579 302509 1229634 891654 50218 574523 179294 658342 114891 261416 2735828 159744 732532 1293777 415776 137768 1220656 407842 1149631 51036 386469 910694 1446152 3587230 1949415 2488285 837963 592679 922345 325225 480052 270781 625350 842661 466005 339992 447445 161803 292302 141392 87527 512995 353030 619220 183099 192161 1349417 242850 1523813 111882 96156 220269 851776 1211473 410404 310290 1473374 1080054 542372 1358861 3945435 658342 565274 816412 1609685 3445846 3340840 613037 151420 642111 779504 1235841 310075 344977 234565 838575 869022 1011250 603525 384976 893981 709040 912142 966367 223754 963352 844664 307260 1043245 1269143 1064073 1024681 673561 922027 827641 1625438 250592 191527 98119 642751 680870 1066847 194072 346850 339621 168837 190215 53591 264207 726606 1326380 374051 70851 485691 336842 220847 1588643 214964 463935 186842 2634976 778377 1047043 686733 673431 846409 586970 1799015 539754 595051 35212 358404 180711 143999 2748911 504177 118655 253562 179387 440412 186211 283409 1812308 25620 522197 54406 1636499 1889876 2298011 3895882 2522925 586462 98683 272172 377553 549990 763568 266988 756292 329501 1145981 463670 857219 461896 1081122 240765 231856 417114 720494 200823 199763 501168 302342 761201 614013 610336 432629 135021 53459 478625 1187838 989754 481875 2235988 3311066 521611 3521265 1608304 2155179 3077298 3015863 813595 2987445 4479704 492897 133364 216140 171923 964500 180681 945230 34246 816000 528433 310100 543019 189801 1028184 572327 882364 288923 309977 412131 392530 648388 1163909 2415922 1085579 345891 818396 1041247 1296525 295108 380802 ISOLEUCINE (M-H)- 289255 220544 698074 318286 262014 264779 563286 511888 246738 204276 643107 524346 514495 501230 377448 402514 492220 545569 1011329 392070 594394 248140 314181 177636 299117 390698 148615 389941 364193 201476 263464 484891 224689 340061 178706 680548 310188 252383 211219 161817 343253 223883 185517 518132 536033 204773 314858 431432 163822 343074 141641 275286 103841 196204 65678 300457 258127 445349 285528 253808 167929 217832 381901 330314 430369 384029 243527 180563 225634 461661 263112 238451 216898 670008 295315 175048 404223 466737 354849 142881 590555 272985 322988 638740 229426 256276 409440 340054 582896 363612 99075 262514 296176 239605 157860 440343 327115 316371 783680 1046267 521346 676911 587682 192540 348427 516998 434143 422757 195624 225281 188083 301615 294629 214013 172531 167302 428544 364603 310292 246594 287215 334560 426732 173338 222806 121788 342514 482747 359261 264117 182397 292333 504982 480277 425915 461571 604382 760492 711447 242542 386183 486233 451056 498587 580263 357723 829380 672177 856454 962643 309851 210729 468635 409192 239050 150610 214095 241966 584339 647009 259870 381524 1023235 463092 273946 233920 189807 401874 394884 321642 625063 460831 264221 526463 217690 384461 307547 315301 224652 181064 309745 432197 591841 26566 206959 341088 238725 271037 11162 148361 460037 396787 892676 624550 546807 378553 175411 303041 341657 185155 864675 664000 162669 402061 440972 504518 319554 528952 132165 471720 301513 585880 564055 262906 195763 217021 544870 1020359 244474 408917 313360 311929 188600 340348 316260 313485 673040 742701 336779 482246 769885 372958 316214 269010 418695 359082 256391 227249 84412 377485 246628 272483 206286 273703 317602 279615 274773 394288 326809 245888 170249 432213 270863 277648 235751 KYNURENIC ACID (M-H)- 7822 6905 11593 5181 11648 3141 13248 9482 4061 5049 3494 4116 6128 9574 104341 4460 4307 7725 4976 10082 11325 5816 4895 6604 14990 10981 5820 8628 8104 4400 10833 6861 5959 11732 16171 16344 4330 11875 9475 11967 13608 10345 3320 20575 7463 5284 5755 4261 5267 6618 5884 4042 3131 5805 3735 2213 4835 4942 170396 8968 3513 9236 6713 18918 8436 7721 9329 15196 10820 7816 4018 5085 8022 8694 6925 6990 9882 8911 14469 2768 11784 3752 20877 9466 12717 9657 4596 285249 10893 5526 5324 7346 4978 2646 7769 5212 8208 2751 7633 15100 6331 3828 5399 4419 15957 3402 4936 7549 13712 9253 7937 5984 11730 11464 8386 10376 4767 27409 1297 12553 5721 7016 7802 2572 3731 21467 13597 6609 2912 2299 7929 5204 8866 2620 2490 7629 8427 182495 6252 10155 6453 5192 18505 8207 4308 7835 16868 7428 6717 5027 6435 5915 15619 11289 7550 6467 5761 L-HISTIDINE (M-H)- 30648 27005 22528 31727 22138 20878 24281 13130 27312 21845 22935 19383 23006 17395 18346 15342 24704 19850 23634 19936 30284 22166 21636 19974 20439 17915 14975 14372 22324 21946 18875 16924 25591 21208 19769 15318 22113 18001 24819 28231 23212 16312 11833 27346 22561 18884 16874 24761 22907 17543 20239 23676 18278 20007 19974 18773 14579 21989 23309 22317 17347 13723 24920 12204 22847 20377 20409 15723 16584 10334 22067 18975 23815 17215 27612 20419 19146 17994 18644 14893 21506 17773 22910 19511 26397 20063 20128 15934 27073 26194 19836 30308 31278 22237 20993 28531 26531 15875 18981 27563 7285 15752 14888 9735 17432 16088 19629 24105 17544 19265 16081 23615 25163 22203 16456 18129 27014 18523 18062 12858 17554 21390 17032 37885 16227 18065 16611 28955 20949 20341 26825 20755 18429 28858 31485 25994 21571 51418 27033 19158 21702 21316 24447 19424 24213 19927 22808 27861 32073 33418 34534 24493 22812 22826 17970 19930 24713 21526 24761 27878 16968 15679 15937 20615 25350 27467 32407 25049 20657 15822 23539 18611 18032 17951 28320 23516 35356 17001 24495 27911 22515 27285 25166 14380 29878 20045 22462 25159 18228 24828 11266 25907 27923 24113 16198 20619 13121 29860 20902 29114 18940 11435 23939 23285 20617 17412 22315 20181 15843 13851 18734 23654 28750 19680 22478 27438 21341 36933 19971 22108 31676 31676 18199 24965 22584 22197 12731 16581 25822 25890 15584 14283 14212 10695 15321 21415 17038 31111 17976 14199 19440 20320 17559 20370 22641 15087 18552 17873 16003 21737 6096 16341 17660 27905 21602 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- 326658 335508 325407 321511 298217 331226 336659 317143 323937 341545 313237 314799 266547 323140 332453 307292 311342 322204 321318 309046 318762 343811 310792 334351 306851 304070 328852 320729 290158 327133 317761 334397 324545 330168 345222 343093 342866 346597 341552 337047 344832 308265 315225 335923 318640 332136 337587 326537 299968 332674 340212 299588 313835 326942 339223 300813 315336 323542 293312 318079 309707 317432 325801 335038 324591 298054 317732 286468 329306 313865 323555 335461 191007 328488 343176 322944 324802 323628 359869 326357 328744 346573 340978 313803 322935 242781 323866 343032 328422 303466 330535 338626 354831 338270 313587 309448 353636 339036 312010 319708 314819 318282 314517 290006 330942 283383 301603 307039 319473 356596 327186 332689 346934 357123 337258 328949 306863 193600 316786 343204 329000 329678 304907 334282 317606 322828 313162 361759 329376 336596 334528 339813 310414 325524 316396 324073 316053 318484 315275 291234 318751 308567 319276 300081 315690 318601 272900 337619 345578 337794 337888 339382 301537 264121 333175 240465 304286 322100 331609 333936 337817 344854 332231 367840 333704 316844 342970 354677 336236 317216 339019 318510 323601 337985 296253 292363 314998 331481 317815 330649 339579 335221 331504 294667 317989 302867 316691 340063 320469 322353 321430 337499 312814 321959 280815 324796 306150 315861 338639 323371 299448 612577 312151 360744 330791 325681 331968 334602 328147 326902 338202 335398 327672 221564 325747 328430 333036 301984 319874 319924 336350 335478 344202 310528 339685 314438 315326 293139 376439 314591 319161 310162 315975 303284 310371 312338 334289 318424 322947 320585 348149 347825 300500 336141 317011 339976 307854 323387 308834 321210 331211 345065 318073 321600 324759 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 7952 58855 72535 58315 71497 69575 53116 36922 69146 60376 56537 43239 12622 50911 62137 18361 61976 24858 42077 51912 10805 61899 60911 57984 59348 59815 12169 59685 24588 12422 52747 67945 60436 22004 60409 35733 79905 54678 57773 57389 62821 61781 50667 65108 39026 15707 13075 10279 17271 65903 61281 64389 70586 44141 46621 56670 53622 62205 57374 35845 46425 72239 78463 54530 29863 9862 13496 77786 10341 49083 68576 80297 20661 17399 69652 69990 47048 51144 75021 58758 76947 44678 20023 60324 68700 59312 45557 66707 17778 45771 53604 4758 17786 9668 61274 62373 60918 61003 59192 53170 51891 44525 54984 68090 42910 56588 61350 45197 54068 72482 25910 47078 63607 74331 43335 46385 60647 62263 55265 48673 57935 46528 57082 31781 57236 22631 20829 35403 60229 63438 67535 64498 52044 57836 58390 51331 62399 61176 64016 52528 64203 51839 67311 51894 42992 64072 43524 64657 48428 59266 52459 62044 60204 30807 56607 42770 52935 68905 30851 59300 58343 56339 41651 66940 54245 55366 38002 56054 70332 57072 62070 49138 52174 65584 61641 67748 64981 56552 52753 116054 58206 59746 58210 40839 51982 65389 63345 73193 82853 67933 72051 68817 40668 81670 43353 75597 67118 77092 55327 40508 46014 43576 48353 33170 61313 68805 67756 51455 46706 38804 17240 58676 56668 54360 37003 61873 54685 56575 59318 59837 62036 36898 46479 53790 58080 49747 49448 61635 56295 30374 52104 58756 LAURIC ACID (M-H)- 21376 73202 15254 32390 59014 71384 15841 28609 9806 13774 41556 42865 28068 24658 21982 35793 18348 27394 15411 21607 17468 39333 24914 11308 18145 22203 20282 46560 3321 14598 23113 20987 18229 22374 27808 14427 71868 62144 37122 17895 50751 21333 18723 24885 28251 46633 26742 27111 29096 25553 31245 27486 39588 16946 27856 26501 19164 27025 16743 65854 42545 35014 25313 17113 19032 13561 33175 11100 43610 15813 21286 17441 32829 4033 29270 39069 70265 18623 16031 21179 33683 28766 28932 104704 21288 32077 28457 19731 23432 22580 49298 13935 7772 79076 18779 39372 23944 30545 31483 22432 21887 22491 23302 40143 33294 38078 23689 26382 21367 14943 25756 45808 33122 28717 65281 22961 36378 30674 17981 40226 29888 14610 19861 30952 20176 23595 16968 24091 16112 21607 23249 21119 6498 31001 29776 32639 68088 11152 34146 18445 17291 26507 15683 18950 16511 21127 12663 45579 8047 15733 17308 10898 7336 13795 15679 15948 13701 177479 6742 11394 15693 16161 10027 27623 163649 5550 9398 9365 8799 33594 32656 8280 54663 17733 10024 15930 9853 56514 22963 19408 20725 10449 8306 13600 11434 15867 11085 14878 28876 28126 24078 47434 17432 15412 9801 32842 21607 19227 19354 9701 8699 20826 15776 14795 18776 19663 13966 30406 19832 22413 17538 8966 18155 3254 15001 15617 8490 7282 13113 31300 22504 9288 63057 8965 18177 21009 19412 17103 13927 19160 21304 19144 9473 18222 10475 11279 11710 10765 30011 23390 37808 26217 11649 14111 68499 19391 22698 20470 21690 175692 17727 12995 18787 12828 18452 LIGNOCERIC ACID (M-H)- 7381 14059 4786 7170 7227 13884 14038 5141 4345 64353 7674 13876 4862 10726 6293 14568 9340 10466 11029 9785 25473 14904 12158 5369 12130 7773 6194 4995 1785 6188 4863 15968 7727 10896 15270 8575 10579 15604 15151 4770 9413 8347 6285 7228 13622 16429 10786 10540 14893 41737 98843 7858 6133 8420 12014 7364 5836 9340 7415 10361 19411 8739 11248 5509 9779 6593 11020 6522 8618 6287 6324 7127 10335 2583 10359 8379 7206 5666 5424 10609 15429 5977 4920 12804 6538 8846 4207 7002 9721 9340 16953 7049 9608 6440 8903 10003 7332 12239 7219 9925 15057 8376 8859 7809 7141 6186 6143 7721 7056 9690 10543 7717 9120 7008 12906 5538 12239 14209 12730 7831 15259 15643 5845 16245 6740 15233 7615 8611 9973 7041 15139 28726 6143 9787 11484 7486 8859 39693 8007 8534 3751 10951 8253 9830 5114 9892 24816 10391 7344 8386 7211 19270 8562 107598 7658 26274 5497 8056 9676 27147 4489 3316 8104 7149 9066 20833 4429 4577 5788 6396 9165 6181 30425 7443 8341 3915 5302 4547 7676 8064 6529 6092 12964 4318 6915 6889 7016 7723 8039 6229 7205 7736 8873 10873 9482 8849 6998 7837 5229 8783 32603 4672 6622 7973 5109 8451 4277 5704 5863 4796 6037 4131 5702 6952 3456 7232 6858 5980 6029 9009 10340 4553 6776 20571 4453 7945 12144 9339 4903 6918 8576 5286 5968 5430 6094 6353 3918 5522 4520 7222 9294 5009 7443 8869 4328 7559 11506 6371 6293 22942 14367 6575 12277 5889 5924 7745 LINOLEIC ACID (M-H)- 7742273 12186731 801042 4124910 4889963 11083041 2391153 3592987 915202 2807888 5848783 4579472 4647692 1998353 4684408 9769010 3191600 2406665 1838990 3847324 3448341 8331181 5713874 2390471 5054572 3706433 3677557 7387557 371961 2499198 3122048 4175996 2876788 2247894 1569734 2199315 6155932 9749780 5847519 2038226 7212109 8022559 1872450 4302754 3371499 8850438 7350515 1885517 7324192 5859764 2421643 6195592 3597637 4322794 7742708 6022345 3970238 2300300 3472043 8763479 10372396 6047389 4692011 2989124 2342053 1024686 7359047 1895966 3557177 2671506 1806979 4469083 8750595 18928 1428157 2586669 6921399 4633728 2422325 5991823 5023003 6107994 7054737 7727609 1798193 8230973 2391053 3401057 3216044 6377407 6553165 3835069 1093870 3149193 7359852 5312687 2215149 4716765 3961846 2605616 2831726 2602059 4643496 4164069 10947620 7035350 2027118 2116048 3062156 3981813 6832250 4784087 10556986 5829024 10255101 7725734 8232897 3601462 1813013 6378868 7419301 944064 1024556 7953556 3375760 3739419 4668177 7329772 1732660 2460106 3237298 2562965 956493 1548094 3245506 1238790 2180341 2024134 2223237 1455288 1667363 1616717 1991821 3402468 1597651 1002308 2345223 1242966 561290 786670 2660145 1233316 1806284 1489766 3008065 2705955 3332856 980880 1547705 3416287 527506 925000 2261085 1141941 1868247 2651151 421528 2264622 1124011 2716707 1712712 1377109 1374362 6534040 1986691 810488 3255488 1088196 7464556 3029915 1533612 4402301 664179 476049 2513194 1023911 2167871 825240 1667946 2452493 2969312 954976 5354318 1455191 1517950 1073428 3153724 2061068 426551 1962748 751319 717501 2020367 1490970 1161341 2460106 3534695 5045130 2703216 4575640 3864077 1554911 714482 1936653 552572 3241362 1020843 739509 580666 1039580 5466182 1169600 549485 3950023 1307329 2097065 1218454 1419414 976497 1186302 1427264 3134768 3967772 1223000 1677678 873694 631847 1027028 837217 3157358 4796771 1039758 4132173 1421419 1366431 1394861 2530257 1156205 1423757 7849293 5432852 2054264 1415144 1411607 1136799 4224881 LYSINE (M-H)- 4822 4332 4019 2027 7433 4481 7494 2204 3106 3544 7865 2834 4740 4296 3992 2760 1844 6990 1732 2878 2981 3571 4844 4810 4665 3358 4460 6179 3198 2942 3656 2515 2407 3859 3740 5052 8695 3145 5431 4088 9403 4973 5168 2087 7265 4925 6219 6725 8516 4570 4290 4111 2530 3630 5517 6412 4085 4776 2754 6927 3137 3858 5524 7112 2183 5128 6938 3969 3988 4807 3691 5782 5162 3552 4673 7960 10411 5680 MALIC ACID (M-H)- 36252 50278 71398 32664 37696 19785 48849 32287 55924 49797 37075 11636 54432 1471 28164 66727 15813 20946 59793 39951 87231 6987 48263 40260 70690 47997 53068 59482 52640 46138 41229 41307 33204 18545 38697 37509 57451 71555 65661 54332 52218 34862 63593 40958 49495 9537 52256 27593 44414 60113 86099 68098 39480 71215 6151 19090 51355 45197 43757 51853 39201 35890 109003 68168 47866 48517 34275 48273 51236 197290 69765 40351 38683 90167 35776 48395 54642 25196 30112 63419 30151 44284 38201 34072 55438 37384 43564 62393 32061 56236 47029 79280 124363 94522 93118 46827 75090 56963 53014 69265 44299 40044 42451 45149 42286 41386 46541 55547 30454 18855 39051 21215 32269 12541 45194 37185 29302 46215 97345 29697 76281 32763 31363 44391 114369 61318 52643 44563 33883 48793 46730 37786 77146 5902 58811 14831 19073 57347 50360 7971 11011 46205 41441 14023 80494 46626 21047 17046 24241 30887 79167 44194 35614 7433 14924 2840 11108 53879 47419 10173 53717 31741 48608 75250 52010 48556 22820 76327 26463 53386 55248 97687 25558 43020 32473 41289 33340 29386 15835 49425 48080 50191 38450 63875 65233 44236 39214 51967 32839 42099 33966 45023 64927 49729 45955 41581 38822 34163 6101 48395 MANDELIC ACID (M-H)- 7801 44977 12044 14550 8697 11971 6252 9096 31641 11371 43501 1702 12064 44308 10180 107039 11384 6179 12028 16031 19047 11857 5023 5583 20216 19557 8692 20530 10314 16148 7755 17006 40070 4526 12226 27092 14520 9947 9070 30451 10913 18252 MEVALONIC ACID (M-H)- 6325 26852 13063 15873 16209 5115 6274 21176 6130 1236 46981 12652 13282 8717 54450 6212 21144 18782 42583 MYRISTIC ACID (M-H)- 119146 456070 80923 154727 240787 444493 61142 158522 64549 38597 211686 145491 178945 107941 138680 256778 173301 163721 90252 164485 76112 250969 218431 91666 208879 123008 145435 232877 52783 64822 161687 87596 95201 104044 75082 115868 278017 350723 192649 103246 254126 227091 182914 155793 170684 262217 248865 131176 197584 138701 94660 162881 287539 113572 153049 144295 139705 117404 101365 257915 276396 155053 127025 126112 122469 97295 215636 108454 208066 120507 82317 122863 246751 60525 110252 199987 394429 127152 110137 136874 236035 172373 159443 282010 84869 246467 126816 138858 170148 184425 236214 89983 77391 166866 177472 170930 152180 120654 183694 169354 151083 146912 139392 167044 229131 281602 150484 112410 131428 95982 222692 190378 250619 166360 280004 141461 252260 237084 121144 259161 192816 77459 92342 208261 109666 131168 115915 173585 58770 118423 131293 68748 45146 118499 123022 86216 161110 42839 109517 67897 103665 91050 73405 112410 122247 129174 105150 121914 28042 82501 127095 62250 64623 316293 143331 92640 145519 76752 41572 52525 54248 82856 91186 76318 90267 383259 51754 79520 79116 103022 266865 91972 60524 188053 100718 74109 138058 75005 216634 92662 134133 99629 44645 46336 113370 52317 88219 54463 77925 97841 107292 125212 234508 104635 73954 81476 166601 112378 53385 91181 48061 48537 73950 104529 111890 85242 119808 114420 145284 115264 112410 111714 39464 89017 67334 110252 90272 64979 66255 64320 194526 102170 68554 113615 106873 103637 104845 102811 86283 79244 68178 126723 100075 45610 118615 48135 63599 64006 54137 172784 135399 87983 112274 62438 94796 123872 113582 118390 100476 138984 270436 111099 62330 99044 64099 126923 MYRISTOLEIC ACID (M-H)- 20183 86771 8836 44026 57942 96159 19495 38324 6101 2845 51624 37889 42634 15798 33124 73297 42891 33739 6729 36768 20520 66378 63753 10946 37136 29030 32964 44139 5577 10381 39358 20970 12037 24137 7291 17249 58313 87935 30219 15288 44702 45981 21016 17120 29211 45892 38772 32124 25815 29811 10452 32878 67138 19889 11171 12541 18818 18152 19166 30882 48581 19516 17883 7058 18078 12805 35002 15268 46287 25211 12437 24724 30657 17624 24894 114291 13966 26781 35945 71031 16888 25171 80999 10706 45071 13202 28172 65619 26209 68145 10003 3093 101526 27312 49373 38264 25572 81956 31857 38649 23208 17722 50568 36894 78123 43887 29474 38936 8476 46924 51619 62580 48506 70896 36646 84569 74932 28256 57837 53264 4781 3857 67037 17249 19798 23563 36550 6152 18982 40782 7863 7115 18972 16776 9152 15168 5040 10176 10993 27676 10413 9019 17679 23120 15726 7709 13951 4744 11313 12438 5012 10212 77020 31421 18198 46671 10467 9040 10641 14792 7615 16737 25369 13547 3602 14278 44385 14573 6031 42449 15631 5320 15305 4862 63295 13764 26925 16396 4174 14731 4835 14189 2519 10342 15623 36518 12793 61013 9387 5743 5017 42664 26618 4368 15279 7884 28450 3574 17549 5933 16519 19631 43223 9296 17661 16808 3601 5614 21167 13258 4409 5039 6885 38756 25057 2306 6397 10785 13176 22621 16200 15665 3585 5535 35136 8990 7609 25185 4470 4205 7008 72708 27751 7190 33252 3928 15405 9370 12044 35813 13131 34535 56148 14455 11628 12156 14409 22413 N-ACETYL-D-TRYPTOPHAN (M-H)- 5990 9041 10591 6695 6327 14889 12178 5647 8476 4853 5597 10288 7898 12240 8483 18922 7563 32264 7565 5623 7582 8803 10655 3519 10481 4774 7999 4656 8394 6548 4179 4534 7361 7998 4280 6576 4325 10126 6076 8276 7331 6614 8478 6793 7909 7116 9711 6570 6362 3719 7381 7057 4469 8501 3336 4027 2579 6545 4464 71751 4993 6149 8657 4590 4792 4009 4870 6265 52204 8987 7399 6197 10040 5073 5589 8195 7041 13454 6917 4983 7360 5424 6336 27732 11767 6691 11436 9089 13423 13669 11574 3728 5562 7740 3885 8158 13116 4682 5145 7452 6025 12085 2523 6841 13487 8715 7499 9663 5330 11430 9862 13199 5974 17753 6070 7399 6578 5889 15665 13619 6029 45590 4329 4244 9706 5594 12660 7692 4325 10460 10660 5608 7309 8500 6636 10959 3394 8918 7242 8161 9673 4441 11914 14154 6182 21851 7677 10127 8540 10648 9659 9881 4862 16873 8823 11401 5597 7157 8221 3923 8389 8868 12957 6708 5237 6460 5522 3163 6700 6535 6253 8453 104495 3312 7895 6694 4686 6451 7973 4983 26791 5495 9069 10712 30257 7565 6020 3037 3986 9185 7425 10148 8227 11047 9029 6671 7205 6312 8868 3875 6359 10253 6777 9162 9642 4353 10295 6069 7007 N-ACETYL-DL-METHIONINE (M-H)- 8048 16161 12112 31628 9636 14614 10023 8022 11054 10435 16832 15053 17848 11808 9539 18085 9305 24571 13064 9043 11154 11231 7193 7435 11473 8571 58923 11762 23180 12609 12757 12530 14604 16957 9503 10938 12014 13735 10674 11019 9900 9348 5836 11978 13417 10717 10831 12748 19467 7384 19667 9292 14165 21365 9322 13081 11827 14842 8688 6081 18292 7189 11293 8516 13008 10892 6700 12397 12977 15944 11455 11631 10734 12848 4590 11922 11382 8554 7005 68407 9541 8925 20556 15235 12194 6776 10165 18637 16815 11706 15252 11344 10579 12581 14791 14164 18478 9909 10317 10314 15542 11580 11640 13923 10621 5379 11317 10976 16795 13352 14067 11467 6064 10314 7699 15099 13219 10362 20208 9875 12752 11307 7467 11194 10888 10794 12951 15331 19803 6042 22762 11353 18709 12403 16638 10466 7077 7190 10650 8338 103591 8564 11085 11487 11160 17707 8341 11133 12089 12948 11373 10042 12545 9032 10621 7950 10478 10656 8807 10377 12595 22629 14032 12535 7674 13968 8501 15742 9843 11651 9999 19345 7167 8540 15491 8614 8038 8860 19079 9623 11763 25840 16691 9248 8391 7955 7437 11970 7693 10914 10235 15804 64731 8356 12170 16987 10929 12835 11027 1720 11438 9297 19426 11910 13385 10925 3616 6065 14582 12278 7615 9234 20502 11695 12346 12662 12262 12973 12071 5642 8443 7682 9107 6091 11911 10577 9957 13044 15098 11534 9582 10092 12922 N-ACETYL-L-ALANINE (M-H)- 80995 92382 88020 147509 114730 65558 75302 85550 79905 39756 69111 80301 88125 92589 114820 56367 103147 62955 108682 113188 75450 64519 55559 70862 107587 83842 103712 70787 143660 89955 79440 90170 103707 76680 77152 114738 82937 102267 83105 65378 98125 92286 150733 81748 65008 91738 46625 94789 97166 82188 69235 83243 119268 111909 120448 115425 83642 97717 97302 109192 82924 105002 83152 148882 89068 63848 52881 67004 79478 63845 82157 59351 115385 69882 95720 94758 83323 96538 77975 81148 79198 71013 78005 64553 150282 77023 79296 150907 122363 80009 88428 72997 99053 75947 87509 112315 81428 87438 121583 64956 59316 92809 35655 90399 141254 89287 92427 51527 115587 139541 103780 102489 85792 86440 80735 65939 140595 76240 90195 91691 78687 65109 87795 85067 70516 96885 91244 53185 74858 91354 76802 81178 62250 126267 65448 45552 41126 76840 100343 82924 118212 68601 113229 32293 104106 104220 78299 69886 59314 55372 76885 76768 112062 56219 210386 76130 65346 82910 87239 50220 65730 104575 72493 58657 52527 77114 76144 60769 88655 81489 65250 68019 49513 92516 83467 73549 85339 81010 104364 69318 95918 73242 94742 91002 69847 101550 78548 74274 85825 93353 79751 113301 82365 45753 62146 78288 92812 60615 54050 97399 107525 73164 70894 83992 75982 66967 82831 60971 71215 49401 77140 96407 115063 58274 80331 127190 80074 89348 72815 57864 82764 87018 170201 91918 115620 103677 74622 22554 86304 91946 71772 52891 136192 67087 76572 60981 89245 133661 63769 53950 78162 76379 62819 75111 103056 85012 82518 109197 82480 92618 82388 79682 86206 97794 N-ACETYL-L-PHENYLALANINE (M-H)- 7139 6009 7584 14013 17224 5868 5430 17439 14348 6526 10156 8041 14658 4856 14048 6622 14613 10708 11894 9550 18241 11101 6712 4452 7099 6928 6852 9529 6645 14398 6147 N-ACETYLGLYCINE (M-H)- 58414 75890 99263 48306 3729 24015 38321 9415 1814 23835 54164 52821 32179 51099 30581 45757 34294 44941 36429 30248 46814 28069 23822 36484 28216 80560 16314 48545 44051 44967 66903 59107 55507 56301 83570 108351 38482 29394 31973 36384 53555 47183 59180 10026 15176 4627 30795 41812 8247 15210 47062 39919 73646 2225 5178 43025 1856 85551 37412 38662 48776 61544 23461 48789 25202 70897 53697 110618 58038 36843 34043 52875 30883 24763 43921 2869 31465 14747 28967 72274 40681 35997 31004 21651 20912 30231 40207 61609 78116 27677 36763 32327 76222 65247 37428 73012 29365 42912 59820 57851 51378 43370 31845 30779 52926 32989 38277 47216 32712 53794 52013 23282 33774 50288 37556 N-ETHYLMALEIMIDE (M-H)- 2853 40947 31797 26822 52315 49414 13306 25428 34246 40924 31529 43121 28709 57215 NAPROXEN (M-H)- 521298 9174 119493 186555 1470135 603917 329918 880694 69582 72058 2749842 860077 580584 2353493 471225 4468541 NERVONIC ACID (M-H)- 16693 34087 7091 16800 16684 21147 23325 9336 2187 26728 13909 14423 15237 16990 12045 34866 14418 17696 21657 24384 17226 24470 26403 9803 24253 17717 17942 19877 10396 8014 26817 11242 11015 9988 16494 15891 23954 23381 6843 21491 22661 18062 18340 14243 26148 18695 20496 25604 20261 29055 26359 19204 18262 24080 11798 18793 15516 12628 22944 42539 23999 13848 15579 13805 13522 23673 16872 15858 17911 9282 18438 26302 15032 17797 25093 20973 14068 38301 20025 13739 18345 34839 18244 19800 10220 15059 18216 19381 22547 16132 8997 9667 17872 19958 13713 23271 14991 14161 25110 12084 20646 8809 16606 12247 12004 11719 15105 12652 28938 19553 17915 20471 22126 14686 16969 28935 14655 18045 24485 22445 4932 27546 12359 25038 21117 13009 15621 14129 27116 14222 5924 16398 21826 6324 16125 21852 12310 10992 7204 16243 5981 20053 4381 9701 21010 19699 5687 5840 6395 16292 16606 42741 16553 12997 12684 8127 7058 25973 5799 3893 9052 10867 16489 29796 4186 9368 4425 15381 16415 12474 13852 18327 16668 4605 12351 4169 14189 18342 13502 12987 8026 4425 15574 10950 13099 12079 14841 13213 13472 8855 12012 15973 12258 18142 15410 15447 6459 12429 9988 6815 8962 16054 10768 14868 12447 33329 20388 15835 12953 10772 10643 11149 4392 16768 9823 9056 6309 10169 16647 5707 5322 20328 11590 18358 8925 10467 5141 4803 12743 10171 14437 3344 15258 5396 1700 5451 5581 14413 18127 8287 20672 9087 3503 7285 13378 10760 8975 40104 16114 10703 9965 15048 10309 13970 OXALIC ACID (M-H)- 25676 22211 46231 38468 6310 17203 8362 10426 12751 23661 11083 38480 36279 17687 29290 18458 26177 22079 43692 29752 33430 45263 25627 52318 6379 27808 12313 19764 32781 21063 22286 20619 21474 24042 30789 22079 106122 19500 14035 OXALOACETIC ACID (M-H)-[-H2O] 397225 382529 420055 385086 403660 396705 331837 409761 327691 400890 440184 409805 368050 481735 397882 383940 390533 417049 386716 388532 454306 427172 460674 366003 420527 373617 454763 364699 388396 444250 337120 398044 382234 374027 358483 402212 392062 459979 378970 358111 360457 397837 430066 436337 400617 384895 407679 364700 406833 438737 414977 405580 433168 394996 400097 438888 463374 382957 430845 430152 431097 360848 398152 328400 394951 391058 342819 398449 378483 420772 414577 377582 356492 388617 350781 415649 335533 421442 400035 466350 392883 392759 318045 355823 369042 356311 360387 370425 429076 397337 369093 472016 407446 356003 424523 434292 418729 391977 461109 381474 346970 400622 409889 425573 392016 430205 418506 399780 406371 351551 374064 389187 390026 381909 457102 371053 386169 410341 403427 385904 397995 434767 435819 375522 423379 361473 371525 433583 374507 415539 400793 363952 383368 326053 392761 406574 432610 393671 408801 398024 423038 422455 338140 377893 430157 427919 380431 418664 441572 430934 390101 368301 482465 433004 428834 417839 424915 408825 396100 323821 437922 359564 319847 384743 395045 427878 433354 380180 413146 403382 361188 417856 389567 364053 424565 463663 342869 410409 482624 446566 423279 501274 461883 434204 470327 392092 367965 397321 407423 413952 355937 351864 378539 397987 396635 375827 364930 403850 345633 396303 371427 374434 348090 383699 414348 420501 396374 373169 352153 382934 458609 399448 356131 400793 315058 328171 294849 329304 419052 393011 370411 414692 401958 391696 382709 451434 493345 378694 418071 442632 409090 413305 414177 815999 390133 401623 355976 388128 370368 386877 382074 400793 415921 373833 418961 380671 411015 410470 397663 383987 424130 374789 425878 416227 372520 416176 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (2M-H)- 549133 961682 381267 32784 104805 254951 72343 712142 398739 19201 897258 2661 11892 114787 462660 1129539 2571 163256 149458 685881 1281405 128009 2619 623206 411131 303918 73360 10049 1006363 570009 2130290 873507 84751 1127439 3201 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M-H)- 174483 4226092 38725 6153 72852 155570 7221158 4301582 36261 8258 111116 14124 602591 1443755 15976 2266629 932286 4931359 2805209 574207 6209939 158984 266328 114388 65242 793010 131237 11492 2495413 4235148 48235 6242326 14235 3813 51404 218161 2288031 2448216 12291 4756067 8227689 43549 1711589 32285 217213 4130804 2946633 2846113 29236 3838 800222 309812 11157 4651523 3432887 41335 18068 63219 81323 11725161 5416780 1068349 3296 33703 5821327 285060 PALMITIC ACID (M-H)- 2667045 6427424 306198 1650409 1888081 5294766 500920 1473660 250728 516180 2564651 1551224 1772446 559530 1466519 4297679 1534256 1533457 551508 1897047 1199302 3678354 3700249 953729 2930723 1285637 1547477 3228511 257035 764168 876645 1622478 1027699 826502 495410 1179484 2638748 3287999 2819113 497694 2720093 3049532 1276834 1709480 1699971 3689946 3947207 1057228 3230134 2152897 1073877 3009880 2827930 2128789 3949405 2040106 2404742 1128546 1785069 4047659 4782598 2360351 1344116 1197120 1197890 662870 3081454 1163698 1706966 1733591 608291 2069923 4275654 367445 601558 2367335 4719600 2423660 1163698 2664762 2765232 2779130 3073473 3503573 700627 4178028 1081895 1452262 1694182 3140189 3154737 1321753 456295 1230258 3241149 2517538 1582659 1628675 1690011 2174363 1906708 900528 1849940 1743555 4553270 3270186 1150326 537977 1147487 1352223 4020889 2225425 4770854 2059492 4510412 2138950 2663626 2506892 708231 3502048 3169140 337687 318212 3959594 1222014 1171488 1764058 2349394 438241 904764 1225927 379190 201238 538668 1262007 499901 993781 1301010 669434 460905 445289 340281 303726 1185962 469851 535482 955303 655331 103170 202428 811789 822728 752002 1582995 1704564 765137 1731642 274437 226192 895065 251289 327067 657551 586932 568716 1234492 208630 486485 332629 987004 1698109 406020 424898 1893992 697633 365323 1105637 332193 2683812 1617038 917417 1453199 206436 194753 1554871 247974 681693 248818 506108 723423 755711 500510 2406263 663869 433437 485000 1334801 1156798 165805 729921 187126 248450 388747 584821 484762 1070099 1436524 2481125 1217514 2186169 1594946 629487 221392 659594 326293 1074772 415102 236597 248189 286163 2793990 379209 213689 1226994 614027 604802 523838 805463 346107 270402 281322 1327553 1220275 226007 789489 152814 213719 289101 185552 1318732 1882853 264759 1439538 303822 298561 387367 1045555 689834 363909 2940128 2158828 632739 424571 484992 237923 1259920 PALMITOLEIC ACID (M-H)- 536917 1758155 193852 800718 959348 1792200 186576 701398 131863 66555 809549 453712 641751 253196 662149 1516484 848562 451592 248717 727241 355547 1013665 1336592 288255 945607 524781 589012 1178391 133596 304461 459069 684665 315447 300485 164067 410218 1004594 1312003 746062 227263 1137186 1355508 378372 487036 498165 1143269 973963 537745 597306 830028 150765 893387 1061211 565349 405442 403769 615771 274715 443468 833087 1195845 581032 339913 292156 443390 328556 1029923 502589 735896 664064 260983 758466 940200 6180 236749 379928 1727563 432927 288420 732203 920274 437243 656406 1273912 216811 947608 365764 496708 831299 747204 1134883 284782 144012 763335 535621 492493 661977 600621 1091507 881247 889403 331911 459478 911473 807501 1183484 648498 434874 661453 346018 889568 957674 1457489 713363 1249346 729592 934434 1011248 527424 803881 965072 119273 135062 1519148 364935 463916 446028 481112 135363 398705 887887 177874 90424 268505 509404 175420 412018 50431 204971 179663 311882 198730 170482 533698 447331 161224 277371 289979 50371 96948 420891 79297 311851 1694781 720159 418647 1124733 66623 42201 173614 56712 162908 320961 212911 283207 316873 50129 269525 84056 498007 381847 163994 148558 901046 239142 156871 378496 140015 1064401 397072 381439 395472 52794 39114 327499 88875 265375 60459 227297 256261 244308 111211 1020729 301853 184969 176380 650026 451145 46549 329093 29793 100198 331629 98521 280816 234904 368178 709410 523698 340337 414290 366132 56869 186614 44580 470045 191885 64622 67059 66951 865212 339359 61254 209112 353581 355547 279207 335261 241788 96830 78558 643370 298898 120230 418532 66380 65286 132260 106707 788855 717164 129963 496466 137012 257415 246858 422314 353378 251341 849950 755378 405132 82618 258450 115309 327349 PANTOTHENIC ACID (M-H)- 21845 26294 23970 318690 25960 39840 32469 11077 53622 8671 23929 38298 28978 22660 18759 28695 96835 37256 78959 21430 29953 17184 11697 18950 14612 20206 25370 16557 42722 20422 29930 24613 38844 29393 15630 27650 174640 33282 35149 58983 71685 28926 196682 40837 81604 24390 48670 29044 37764 34261 25112 26593 51805 23421 17149 29276 132544 38397 67591 41259 25538 22875 22289 84762 17505 45716 26281 28636 47209 26109 44523 30440 16891 31327 30922 46039 71695 49130 32285 40137 49529 19505 50597 22762 24404 12296 31765 74803 36226 162632 34011 18880 17751 26493 34826 29701 76140 35797 101493 31900 35798 30734 19970 36555 26524 136740 39728 35867 30987 47201 26086 31509 19274 40524 21048 17359 95147 30046 38104 16207 37031 47571 17463 71258 52835 24172 10410 20111 27186 150436 14158 37019 33464 22779 38724 14965 35014 32006 137666 37311 21651 26336 109970 43208 40118 22769 31738 21654 6675 52221 17784 14140 34282 19737 48250 13331 19167 17419 24540 26899 20093 35283 170769 26802 19987 141764 61800 19147 108025 32105 74336 16390 43152 17348 18942 29650 26647 25711 61459 31735 23484 26555 103578 35658 66186 30130 48755 21743 24570 61361 20592 37586 16554 54277 39007 32361 26047 21137 20861 36745 26461 23207 43520 41548 42894 16863 34886 28115 23171 22947 19072 25634 29621 32685 20288 53107 17352 32884 16772 23000 23842 45031 65681 52634 70826 19271 29740 13564 20488 55240 35174 117924 107305 26230 29792 30516 38318 37080 12873 44983 32921 19081 94343 34670 24406 18604 16433 34169 21180 13400 65952 27290 24444 PHENYLALANINE (M-H)- 830457 1110126 1489051 1098358 686504 811662 1357748 1377807 1524358 1067439 1106191 1380226 608786 1553773 1063229 982829 1521322 869848 1722660 1055351 1095101 1220185 909201 1135689 998534 979687 1313866 1130904 910819 1098939 955962 1315651 931130 1282845 1164516 1162856 1565285 1427751 1260323 1289609 1146140 1146329 1275323 1415360 2075391 945948 931083 1218297 1253174 1243175 1181216 1665152 1225996 1361862 671250 952637 1149814 1175289 1089941 1274885 1007868 700832 860344 1066458 1250074 786453 941130 1069604 1009223 1397350 1009819 1052373 112072 1154242 1274612 1084215 1184020 1106394 1567699 776576 1086451 1181133 1243439 1252409 924806 736893 988825 1143197 1185863 2252252 1083092 1098815 1134048 1077847 1534463 1295741 1151356 1621728 1152479 1342794 1504564 1049388 1419268 612490 1308856 1137028 1264253 954579 998359 1202402 918014 1394412 1271813 983847 1197475 1099969 1195897 624127 860567 897473 961384 1411710 935840 1160462 1121882 955833 1159712 1717210 1050441 1287231 1911057 1104613 1210094 1258594 1202124 1006304 799341 1470487 1267442 1030525 1168724 1652837 911782 2240045 1404855 1236432 985541 1523502 1370195 1013582 1675414 765636 1298540 929835 1239523 681443 1096850 1222607 1176042 1193635 895168 869818 1550026 1183359 799736 1039118 1331128 1111068 1261898 1504987 1514128 1894152 1106555 1144263 1138367 953670 788657 1137028 1463880 1364931 1116490 1064831 1134149 912770 1175933 1040032 1251633 1072972 651191 1026328 1232716 1117446 1290615 1234656 709334 1180003 1259785 1575505 1272256 1139231 1480382 1064280 1330341 885137 1164526 1068390 1273428 965546 1317604 1107250 1412659 1693113 739114 1067859 1254678 1053919 3317065 1211516 1277610 1247653 1619331 1644201 600407 756465 1464395 1594619 1238519 885725 1266634 1381556 875533 1593001 1013905 1113024 903277 1268434 1331435 1189340 1298829 1176119 1033661 1464456 960557 910821 1027252 1271010 1005069 1170325 1068198 1070917 1001290 1201813 1455531 1041033 PHYTANIC ACID (M-H)- 19046 20402 4531 12252 17158 19504 10011 10008 2143 5271 16339 10447 21749 30516 15777 21304 17113 27849 9213 28470 8586 63856 20947 8501 17797 13328 24979 9665 3829 4247 7149 11969 8276 10976 5978 29822 16064 44225 17556 8775 11531 10974 62462 15618 16782 17473 13322 25992 16646 15200 13919 10743 42137 10739 11533 12317 18250 17418 10701 7996 27048 12221 11338 17936 6845 13009 9858 22848 11540 11628 11636 2936 21231 23290 29507 14546 22934 23727 17418 13724 16380 28224 6699 13691 7627 9401 20867 8334 28911 12177 7212 12714 13740 15058 10659 13318 18231 22672 9219 20124 13589 7058 13036 12633 10012 8135 10745 6420 21461 14479 11172 28921 20270 12590 25858 29192 6346 10059 19956 13881 3406 20047 9919 15772 15842 6328 12550 7124 13681 5694 3135 14620 16427 10554 13025 5329 9361 5247 11206 15399 5639 9982 5646 19342 12209 12857 2391 13577 9422 9166 10580 9036 13061 6958 9955 6420 11247 4363 10283 7679 7572 13631 28610 5163 8866 7003 13568 50126 8939 11451 12590 10469 10272 5133 4193 8177 7813 22194 7690 5980 4599 17154 6980 11192 7405 16011 8375 7775 16624 10989 8087 4912 12724 22244 21606 5287 11290 4749 4336 3950 14913 12624 9475 17509 16765 29882 14636 9351 6729 3612 8011 7904 9031 11591 6573 7011 8552 8131 7116 4616 8880 8333 11425 9937 14085 4109 6722 9756 7856 12183 35614 2940 2560 6238 2169 9506 11464 7987 19070 7016 6740 6921 4184 8402 6162 12089 13385 10762 9534 8083 7651 10026 PYRUVIC ACID (M-H)- 56158 12324 1750 9136 12293 2218 963 5143 1676 7637 10274 8885 3722 1278 1966 1865 10193 61846 15663 14749 3261 9418 5140 9923 3979 8287 8540 2254 1864 16615 14984 4091 4672 3445 2747 1963 3558 SALICYLATE #2 (M-H)- 105605 48686 102426 204740 43026 82315 34148 16332 3768599 11992 61473 9607544 23711 119574 23745 149367 78297 50712 13632 17197 4669 20353 1417225 38718 56801 100454 59306 8045019 100952 7469093 45952 994434 58289 1631407 53430 87792 47145 120730 73256 64139 53136 35497 35308 30062 47641 29388 61350 4203721 42159 33115 295489 25178 45433 57754 64023 31141 52799 29326 30375 33783 49597 258507 347468 19580 698263 42929 132251 2822377 54878 45857 69481 547956 6181543 29845 61757 68998 40558 111393 758020 49827 72366 48976 25867 22161 35285 19930 48368 62949 150092 5191389 21296 16214 19555 42145 136942 369965 101206 111623 20782 13605 42786 116791 60456 43997 190864 60164 112342 177904 77051 89198 38116453 51945 77393 217107 42481 27142 60705 64764 49622 26154 73711 135344 63210 43986 48381 128258 55426 251541 102792 53370 38947 195278 38107 703007 48567 95058 55765 49989 57067 21742 180526 53284 30136 151999 83073 143376 60481 724210 83036 14035 238196 120839 61998 170720 60997 56631 64854 95228 53447 124265 471048 49182 10079517 93277 46430 SALICYLURIC ACID (M-H)- 14226 5482 8554 18626 9902 13818 4365 36935 4509 12027 53289 285083 8119 1315262 31955 21611 4069 7632 222630 469191 3035 4128 235546 25531 32299 9777 1143 694035 32231 4515 119267 22742 32299 193259 21823 6207 12404 412255 236792 32146 491272 3140 14609 15368 2452 3847 11302 1078 3120 177296 86461 11575 624124 20899 25680 5276 9546 24263 4753 3972 2124431 4142 11027 13901 28193 75989 254894 10765 18932 107258 5458 62355 11108 5780 6999768 43753 2757 9214 5802 4408 10754 52438 575641 SEBACIC ACID (M-H)- 15535 129011 10956 41695 65020 102941 14941 20428 16988 17344 21643 32430 23356 23941 20759 17382 36769 10645 16097 24834 11047 60121 43025 14854 13032 44498 18941 13122 10109 15665 16323 22938 16538 14482 32991 54152 89249 9353 49855 46883 46224 18748 23564 135479 23016 63669 44060 28332 32341 39878 86915 26485 137226 18655 12330 15025 20221 42071 211057 36056 18209 23743 12319 7685 44471 6635 28732 20784 8570 19208 62704 14519 36152 82168 38169 11673 18088 39555 21511 28357 85247 13493 32108 32875 8921 12598 17335 35455 15670 30645 28325 26234 20731 15970 46548 23107 76077 19981 14056 17921 15043 15428 26107 12489 10573 10162 12778 58019 26836 21016 20887 165121 15206 40452 12578 13326 15076 16910 14345 29960 20126 19787 13088 23777 27714 15190 101953 25637 29196 18183 48577 29841 42916 21377 18542 64641 27605 14247 33208 31201 13638 19254 18908 12307 28642 31191 20585 9371 20788 9426 53630 19846 10207 49052 44324 22778 19420 26251 16562 14056 16444 30449 29665 12340 8499 10411 14118 35185 34121 11516 34108 16299 24068 10882 12015 37082 21078 25082 21011 12339 14210 20940 10508 14294 22234 9383 14360 10802 107567 17910 14274 37294 13929 24270 19679 17866 8822 22997 10232 27010 25692 19222 17226 32198 14770 26132 18170 17409 13315 15776 13014 40445 10157 13801 12824 14066 28763 24436 18136 18304 25489 13772 17515 22778 20034 20480 19028 17386 13212 13598 424163 23191 11863 18067 15386 16770 18714 20938 15556 17681 17144 11343 23452 19976 27463 18898 22796 68581 24222 35693 18879 37219 17861 STEARIC ACID (M-H)- 1015723 2874487 300549 754652 724814 1970912 482511 537047 204285 602178 713358 739566 687544 520403 599174 1525835 865726 856889 452179 860714 718724 1293362 1388681 525135 1042158 622983 677902 587195 241539 266860 282758 893480 504635 688354 367321 607973 1082030 1481279 1521716 398167 1020596 1181736 669034 666425 896829 1526566 1018505 562990 1293078 988811 1170574 887009 804652 876468 1340305 575247 711463 602753 694598 941775 2188128 636140 439832 593602 616453 409433 861431 535807 617794 476916 271470 590444 1382375 285715 470349 923195 1194230 741504 628844 1170324 877929 931472 900993 1609223 399756 1115687 548901 544588 586000 996508 1088778 633186 408693 532882 973327 806023 690796 707932 497974 840508 635787 615478 684430 454578 1146747 715793 492894 291695 533018 697041 1623645 695479 1041472 1113725 1546602 833107 1313900 1091065 475867 1172496 1148983 561204 370812 1583442 576682 678988 691221 651098 389882 458929 640497 350657 164281 479088 574610 464128 516233 691609 525077 429984 380225 437027 300147 555986 400403 614298 624264 574083 160588 299247 562420 464422 494879 380539 792334 361182 560672 165234 232144 908757 228091 281049 442012 343239 452366 1966618 258592 362194 298117 489180 1048267 288863 357365 736446 417363 266954 373447 290553 615478 511105 611936 453508 194661 185628 685536 205200 367637 302186 372697 378623 353275 415687 633213 504272 261742 382956 443419 507926 157394 353262 232559 194689 243203 472610 468829 562034 559543 903954 540336 767409 504049 360975 174396 495041 346478 447177 357251 245771 233177 290461 631555 288167 235603 678492 398051 410062 390269 573121 293439 271976 270576 557237 573386 150039 566619 176503 238044 310545 166939 576327 692337 317107 615478 337009 326925 382780 563929 539677 343208 1622405 938274 475178 326625 358826 227596 451248 SUBERIC ACID (M-H)- 10876 24850 14175 36302 23935 23373 27328 30446 20914 35570 29730 24428 17617 16335 19952 29573 22529 17280 22563 31292 11463 21303 16262 10961 25918 10198 12622 30389 41241 22304 11854 13411 16148 13556 15516 23003 29396 29985 9521 92478 26144 24679 12822 13994 41345 15790 26941 19268 16725 24128 37160 34763 61829 53606 18263 13247 13438 19243 27511 61834 23966 18736 34609 10568 16388 43240 7578 16094 23689 11250 17051 31789 13800 31709 32406 31881 12877 17779 117322 18798 20182 54455 18295 19879 125686 10291 15435 16073 23777 15547 23062 21382 20297 21227 22796 24344 32494 159684 22102 12271 17350 13329 12424 21788 15777 10266 15183 15980 32102 32652 20197 16804 47988 16025 28617 18581 22495 17463 21248 20666 27033 23186 17265 14527 22090 24253 10769 26792 41996 44019 21882 18323 47098 85335 15659 17363 113055 13761 40595 24775 16686 31582 22160 20696 23229 43095 12590 11962 20595 8608 244024 18741 11644 147886 24484 25127 30918 25211 11205 10182 19824 14273 20220 27602 7804 12192 10286 19115 51201 14811 22746 19051 22252 16512 29940 22924 17484 21353 18369 17317 27380 24530 20242 29904 13708 17634 14053 35842 14187 35074 35521 30756 13684 32580 20677 24940 22846 32897 23355 22726 24643 22109 13842 16458 19397 16195 12280 45273 16826 167554 11901 15896 16162 22310 28212 62980 22160 22218 29432 13938 17122 15513 34135 37013 22323 28144 18399 14899 249843 15555 11095 28685 19049 16927 13424 22218 14771 18861 14878 13900 27528 23768 24314 17116 21084 164737 34263 45668 11373 45706 12707 SUCCINIC ACID (M-H)- 89777 122903 83098 98454 134236 83735 98031 149796 87408 94705 90684 109062 53055 86402 55112 57885 99077 96534 129454 104703 105734 71588 90684 92230 114129 62719 89234 101014 80388 82857 132740 76602 89703 54931 76988 62014 61730 75426 91289 80361 131746 107511 104941 96987 85737 67332 64182 74479 88370 97677 93286 75818 98735 142056 109483 64131 94189 69691 74648 137107 64523 63997 94202 89688 95859 84994 69427 76658 89496 87256 71005 85965 47346 50753 81349 106763 79804 65590 67601 81338 74078 86283 68769 105754 72189 56100 61828 86115 67771 124291 82537 80247 80072 51690 100188 65385 96650 71689 104697 63358 65573 71401 114080 90574 56509 95996 80527 69446 85260 66846 137611 71884 82723 93324 82500 87152 57604 56493 96319 91727 77879 73961 73244 73534 105943 71571 77731 96894 113399 114628 99402 139870 83658 95410 90785 77861 77306 128784 95279 61587 84893 69897 76977 92623 79163 116549 148529 91997 79505 83539 120521 141242 237627 89886 80266 134421 105100 56871 83588 112303 85433 75832 103649 80812 68191 134613 108798 94681 78895 81678 104604 99685 81790 85816 93982 105702 113284 131334 85646 121269 153172 88087 85685 112201 99210 99633 145096 95565 87819 90984 142621 86987 110526 89209 64642 76557 93065 81298 90384 89349 73574 92625 107498 93258 94595 90684 79337 87858 73095 112367 68664 121125 108702 47280 70057 64699 122342 94076 101858 77275 87185 121860 72988 89712 63409 100364 116465 120638 101461 75379 121403 100160 104764 117970 94306 62310 88047 113692 116729 115319 49361 127573 71484 70869 66561 94998 113601 116917 81685 79995 71547 73291 141145 80553 69074 TAUROLITHOCHOLIC ACID (M-H)- 13915 11457 23154 12500 24386 8745 34920 23455 17753 17823 34480 17884 20103 11983 10042 30098 19105 15853 16305 23018 17101 17851 16694 22652 15804 16071 17613 17192 28575 15029 51250 20243 18068 15098 23761 16900 37367 10541 22949 20842 16055 24095 15721 16622 20900 19124 35651 26525 34227 15885 15878 17803 20679 27909 19368 19669 30010 18204 55118 19298 10852 15553 25939 19965 13680 8237 19623 16303 15602 16320 21933 21371 24446 29962 12253 22619 19632 16423 20072 24573 15783 10177 36657 13478 9690 22035 61416 14929 13508 12969 20475 10475 18059 31023 8519 15908 19736 19969 15927 12268 17097 8118 16009 18264 11887 13531 11428 31000 18211 10037 38410 6397 11484 28189 10736 12368 26574 17798 25091 56626 13171 21047 15080 13311 14572 20463 17253 12578 9301 15509 22845 20577 28843 12750 23515 13909 62189 10680 48266 20340 11220 20950 7909 13433 60698 19096 THEOPHYLLINE (M-H)- 109785 6772 63701 172763 67755 19896 19897 27424 137291 25524 46267 100382 25375 221392 45372 55891 20285 23885 43220 17651 18373 29732 12783 50600 172182 27766 208877 51140 105718 41046 22417 426980 65994 15520 168179 7391 48322 64555 25986 25242 265090 56389 135830 102567 128530 44064 159934 49322 19012 173717 530188 41427 57576 26101 57722 17219 19212 16438 28050 48771 129420 25867 25781 21564 363392 89466 1213 72721 40513 14575 149890 80330 6992 96795 19146 13267 11363 104687 20521 251864 83215 50855 53382 130612 40308 220376 32876 64190 34981 58393 5576 142276 19957 183373 106858 3063 229259 53976 16455 170750 16562 72747 7043 7846 105532 14321 57208 3738 331792 12231 84056 19156 45510 18916 54490 60593 102513 42193 18564 92446 110525 4195 64406 72721 16972 378097 128873 4165 98901 13842 148918 64449 117184 50762 63258 11692 4829 83896 3358 109764 172349 10324 169371 27396 63433 162848 81219 123737 28820 110192 8014 7790 26550 50817 256248 55247 158224 86996 246989 41941 3208 232647 12715 13954 374449 12289 41915 12807 7128 52406 84550 4836 10522 63431 15497 63137 104667 64506 8435 11913 3842 95302 143257 46365 85298 37489 630 16849 185161 47095 142913 6862 9418 19662 14531 115532 46093 62311 44436 52591 7120 126205 18528 6084 99032 23636 86060 38220 32968 46634 42953 113334 36774 2075 165099 54345 126068 249089 54199 2742 29021 12601 9738 284629 69479 25417 9371 225628 94686 3952 149889 19480 27853 THYROXINE (M-H)- 21687 27687 23538 19468 22130 19578 18274 10914 22093 22091 20868 19836 24915 25518 21003 12758 14544 24872 23259 20749 20556 30902 13567 20138 12191 16761 20029 43713 9632 30509 16271 20218 23752 22217 15749 16483 19836 21697 16700 15622 20251 23639 20069 23189 21481 19653 18819 23129 27488 21633 15072 26044 10905 17411 14226 14750 21604 16292 15879 21961 29256 16165 19981 22029 23243 20649 18391 13221 21942 13294 20875 24723 16700 21035 14559 12858 29824 15793 18517 14081 18123 20012 23052 24355 17486 10445 15232 15200 11667 15199 28907 22596 22140 22648 17402 15370 24293 18019 16851 16958 19447 21283 16545 18220 25048 12256 16315 22699 16654 22462 26412 22868 24528 25230 17867 24610 20087 20502 14730 19677 19836 21129 14683 19801 16726 16458 24078 25207 18556 20063 40983 25592 19649 21777 9716 20154 18245 20372 22534 24543 23686 20208 15930 13814 24184 23822 29196 23322 27831 18960 33710 10196 19867 16682 33602 20010 29723 15851 17572 25346 21641 16320 19943 18962 16255 16504 18088 18025 20428 20635 22282 25403 21208 24810 19294 24046 17018 19086 22296 12662 16125 16154 16694 24625 17595 19433 19259 18439 14675 17823 21009 17479 21959 21743 21012 23896 14232 23833 22163 18101 17387 40308 19392 13986 28222 18065 17445 20263 22456 19489 19821 23741 20657 11783 15887 17469 11631 16097 28590 20135 19312 21812 20085 15591 29267 16338 18695 19518 13114 24279 15689 22879 18739 13571 17757 21328 16655 21347 21725 24057 27184 22431 18404 22825 17361 24610 13281 17048 21197 19546 15364 19095 18826 19945 20592 TRANS-ACONITIC ACID (M-H)- 173317 310064 193539 178756 364653 408642 414471 248509 521481 262731 230723 198015 275629 428571 641265 294430 873149 222603 441092 293469 479854 261301 508970 541431 552664 283055 283688 123515 199940 232635 373821 232279 378195 257668 173855 335592 264123 342092 210668 242308 292704 491029 375951 342220 397179 340671 395224 376054 449681 252776 309580 425116 201172 208361 358970 209775 245933 326607 223064 213264 257751 265180 208609 301826 292655 269270 433876 226231 145096 273980 268819 146982 327329 461759 207145 275941 139075 352423 193943 213412 227917 351980 388332 418903 441401 166462 236204 324734 303555 208070 270939 326066 265809 292570 327897 363232 265282 323018 257358 265151 151790 178742 220204 272391 145637 313310 395585 367160 346395 328301 172746 164655 207434 43018 343018 337404 182517 1030709 292085 254286 322561 586733 250147 237066 511170 318171 165134 164480 175475 75670 212934 443784 170674 285650 226779 209719 379768 161861 226718 415311 211088 279234 263024 243644 233756 363396 189364 257828 429227 116563 202329 185439 635383 191336 229771 277560 318377 216069 261139 182973 200045 204922 157171 277424 234197 167285 232990 229539 134497 196412 156441 223113 179163 136679 240539 877270 123857 180145 114149 163192 230380 138596 246532 292528 180154 271553 301682 402609 125475 242308 169208 178043 150895 138597 257863 237803 186333 138680 236791 198095 233515 266201 102603 TRICOSANOIC ACID (M-H)- 2896 4596 4416 3127 1917 1597 13986 5027 1867 4927 5252 3143 4291 3562 3358 3841 6528 4283 4301 7745 2247 1299 2200 4181 2316 2749 2318 2164 1679 1731 2728 3051 2181 4094 3685 3525 1917 2770 2453 2105 4419 2306 3112 2387 2315 2064 1910 2506 1884 3341 4775 2824 3396 3307 3984 4887 4188 4493 6644 1638 4977 2926 4376 3088 2893 3206 5106 4147 3350 2965 3262 2698 10885 2550 1965 4370 3348 3739 2014 4705 5487 3693 3545 2542 2376 1923 1127 2325 1702 1676 1914 2137 1985 2479 1689 2128 2428 3952 1882 1393 3559 2328 2794 2161 2245 2642 1793 1840 1406 2649 3051 3283 2690 1427 2487 3499 2317 11550 4915 2338 4142 2287 2722 TRIDECANOIC ACID (M-H)- 2835 7438 2903 3749 6023 7087 2345 8219 2679 5997 4679 6751 5928 6924 7563 6269 5917 3575 4072 3120 9433 4471 9216 10294 4847 3530 9141 7111 6077 4922 7096 4180 6455 2515 4161 5592 3741 7419 5971 6139 4351 5393 5098 4480 6160 4709 3253 4581 2703 3312 3529 4911 3329 3651 2878 2876 4763 4176 4504 9442 10169 9131 13711 10553 7043 13708 8468 7897 6837 6704 6065 7707 5325 8625 2732 3560 3720 2425 2424 4733 4671 4006 4341 5753 5240 4908 5169 5981 4673 5152 4128 4753 2045 3502 2419 6021 3098 4689 3214 4909 4711 4392 3615 2161 4301 3191 3563 3119 3330 5218 2885 3163 4578 3717 3042 3111 2733 1818 3250 2248 2280 4239 3875 6997 8207 5993 7703 11201 8553 10434 9348 6365 16030 5947 6046 5233 7799 TRYPTOPHAN (2M-H)- 203883 213781 598780 147943 146482 106243 556834 364894 598578 370222 220051 355078 176949 513807 356212 238503 300614 369212 448359 268820 264822 248287 174154 421304 254277 275211 457844 335331 101029 294923 295113 531699 168518 720871 402042 386957 554011 362035 266192 499283 235990 284722 365094 334884 557306 360139 226279 474489 478384 271121 283138 340497 257860 492370 89850 220826 465819 583590 316105 326529 229767 230089 256336 267745 399608 231166 254314 431462 430636 289392 303641 344983 85858 590646 386616 260716 364645 427024 403786 191454 218968 219820 278851 552721 215975 66242 395755 447483 712925 287031 367170 304388 368320 283697 450619 489024 404453 433084 217456 399418 443480 246526 409444 102401 242027 201869 405245 635633 358805 302813 208471 287349 547319 215595 232566 386609 625736 209503 271992 295356 397971 589368 312640 318843 442137 263129 315649 638177 445615 483244 641201 274726 436628 349705 415304 449555 276135 525847 212421 507468 482631 607895 306009 482090 716492 247437 276662 525366 424638 148719 650440 195287 452782 461959 510188 95516 340828 500699 295179 295858 574052 368101 414368 501822 511333 563498 652054 394593 445990 601875 458433 473086 341165 662130 283023 402628 258916 301154 469592 487735 390901 341176 227408 165038 655936 434304 509395 538413 234989 386513 314759 386720 450620 629509 435285 495296 380538 744569 362942 451913 773961 897152 484765 408087 295112 411627 434749 412610 246521 519913 477743 430444 825720 61694 410810 572140 573270 511067 457559 283811 550825 630767 775526 236678 310484 705181 526121 460785 279814 634760 443943 428129 345497 201663 531614 232471 600211 524612 360532 425378 386616 390341 389651 369371 480246 197275 448716 603967 326192 327458 456144 227726 440048 487383 333397 TRYPTOPHAN (M-H)- 1605500 1665194 3121038 1337909 1253602 1123767 2916224 2249933 3148755 2316211 1664231 2241479 1450143 2849847 2242948 1737247 2068021 2307655 2671856 1868524 1903607 1843345 1433552 2476148 1778095 1907842 2621796 2167145 1096783 1989452 1949826 2849792 1472363 3575387 2449834 2378652 3026423 2234737 1897314 2834042 1813632 1911812 2310975 2167857 2979834 2250083 1700053 2717445 2646579 1888519 1939189 2120598 1852366 2650801 1010236 1621502 2588840 2988446 2019319 2129055 1726720 1742612 1833343 1892040 2410606 1692481 1819133 2379433 2486363 1930807 2003391 2170020 868696 3039371 2312334 1786045 2253901 2449205 2426795 1575705 1727170 1741684 1986030 3008392 1706627 838098 2388584 2594788 3380672 1950978 2274458 2042727 2307485 1967104 2615333 2710834 2456286 2596053 1695050 2465242 2576741 1770889 2458960 1112274 1792835 1574628 2379287 3251396 2274100 2035142 1619867 1953380 2980089 1679959 1738616 2406046 3196950 1473160 1876455 2014590 2364982 3129158 2063301 2127024 2585238 1899663 2083355 3252038 2589748 2721146 3270204 1934982 2552866 2220386 2463143 2609118 1900204 2905247 1633069 2792913 2752025 3185253 2063470 2782607 3541936 1860023 1898109 2935029 2595674 1367258 3264770 1539795 2554845 2430026 2800527 1023755 2176067 2746474 1982568 2024673 3084277 2306799 2512254 2846752 2673951 3044840 3359881 2421572 2630047 3211095 2648830 2675235 2176551 3346888 1977455 2356813 1849005 1983803 2566296 2717030 2342630 2131334 1678416 1400660 3213068 2493136 2792462 2863627 1767508 2365008 2114766 2360317 2573754 3168975 2439100 2716403 2296668 3530994 2238330 2543749 3587317 4058508 2672584 2431700 1971891 2412373 2488352 2495828 1899073 2894074 2714445 2573107 3888069 812246 2465187 3031943 2977688 2833700 2633334 1981172 2924584 3189752 3678239 1780055 2097070 3520752 2937478 2712883 1944955 3322439 2574389 2493275 2229431 1622369 2905193 1701131 3182282 2861179 2242637 2518505 2407036 2418183 2337965 2308885 2778942 1605990 2581452 3143121 2093749 2165564 2644330 1736313 2590635 2752876 2177559 TYROSINE (M-H)- 349288 250802 573317 243729 268343 257665 386529 715414 528008 532718 330868 585871 508707 594478 408428 347369 449635 392626 443104 319728 320686 227619 409103 479528 347934 435723 470069 265183 488367 356421 301455 444232 689266 429102 468951 530720 299708 528334 522035 413018 282003 206554 385138 655466 266160 346329 587876 444333 428938 611981 368173 283553 322352 193645 373472 471834 603643 384528 510166 265389 294044 482747 266442 544124 385988 223512 441776 506457 408103 334740 390641 283747 473921 444488 352638 629997 364589 631023 377542 335666 266351 294920 481902 350209 244585 325932 304988 573712 444560 307511 706131 373992 416373 384110 288501 314344 502585 409824 416382 485669 287745 556361 264532 316937 408100 460281 360155 421878 305245 378634 437300 570472 313569 286518 387801 615486 550519 248336 502092 471840 443586 459797 386784 646816 282696 298128 760371 406820 478062 712099 457165 546077 337053 565379 322649 379198 530500 628906 510513 370666 850840 428647 626451 1060518 296872 498611 732934 556814 442149 669178 454739 395630 373495 914654 205794 584234 621955 701300 528730 453741 369433 456915 398731 427423 565618 458505 490030 456234 552333 492025 590450 237993 439744 702657 484018 293320 468875 333656 363419 272652 502515 552443 416196 514437 461040 810277 518983 282098 490394 515319 433505 719225 511761 347255 544367 549731 623235 321750 405246 673495 510231 539023 395579 634778 466105 378934 227396 348888 482080 462339 506595 782705 220051 409742 535177 532517 901461 533047 452753 473375 757679 670447 294186 397457 886143 765308 603603 341926 488685 470848 413103 741806 457635 560085 594228 538667 512554 435793 368957 348557 378542 627525 364245 474036 616008 467909 513634 466349 367235 548562 443989 588043 507115 360782 URIC ACID (M-H)- 6481483 8826889 8893119 7940375 321319 3981278 1362618 4847180 4400074 3142297 708228 5120374 361475 7972420 4339590 189119 1093773 7506408 7447141 2733778 1546504 5837467 3125559 3552838 6842739 15773752 2772836 985648 13540164 7974765 9176412 12824196 9171749 880197 739918 624416 7798295 6196226 793223 1800199 3515711 6801403 4359496 4751705 1356149 3712386 2348552 3949628 5258344 8367354 5103972 1992275 4582670 13760692 3911907 8133866 4435972 1511100 1481084 5338350 4406593 1901984 4429964 8555570 1324093 2954547 2056252 1971583 580097 3175917 19462775 1611343 454461 933805 6589051 3286068 5245449 1471569 790224 1325655 748402 6232459 4663590 3520183 513131 6634462 939400 5359199 2199092 4885218 6923890 6406540 10074970 6765282 2644963 774688 5419591 4895269 4656230 8404767 1579432 1731280 6008094 1234309 728522 2385180 4066862 4607135 7872330 1004407 2538721 4336603 3652813 3643341 6591131 5626063 7006082 1390177 2824447 2170606 5646362 2012072 2948648 6621768 2421636 3121079 5839268 6815361 8361716 9922037 1867377 2712628 1422259 1760649 306596 776704 882771 7060122 8402833 847456 2940851 2538838 1324442 7206382 464100 195933 1755142 4237740 13361190 4139113 22189066 11187759 4286270 1220179 11314009 8894495 1633905 1693743 5379248 786768 1810780 6212016 155037 601793 596790 3972095 4702256 3989065 2027291 6259955 553110 2422262 3335155 1426250 16283634 8830409 13165730 217533 4343585 3797630 8853440 10439577 1103327 2836797 4920740 1333829 1892926 3632373 3238064 5297349 2687763 7481669 1936566 977666 1405191 4126636 1109255 18958213 8954732 483332 1311769 5042272 2003711 4946682 6282925 236276 597671 664874 1875934 1097444 3781244 6541948 5739728 5924744 5317122 3812464 4870126 4161433 7231766 1443899 8876370 5652127 6372779 1669790 1386254 3122724 9508334 1966159 1295933 7399224 7474060 10781045 3376641 5645582 2400440 2560296 6614542 3548059 5332354 5379294 1871857 3081022 6005214 1223521 6166361 4751705 5355988 7154466 5749772 5533207 1189141 6348538 URIDINE (M+CL)- 1322940 1336323 1658772 611263 972709 975331 1027025 1340796 1340222 1488660 824852 913983 2093568 1895486 2336643 2528950 1547091 1176140 282762 1053578 1812840 1538343 2303567 1658246 951944 1246887 722988 1273596 374905 1270971 989079 1571877 797307 847340 1002121 1735029 1872061 1270128 1361102 1320850 846423 1025443 1740958 1182154 746092 1243729 1011112 1237904 1382345 1361317 831745 787061 1096963 1144815 362957 1157585 2032807 1589876 699636 756714 537757 905184 746154 1454668 925639 1215972 560149 1139792 1216439 1161584 1057211 1160722 848882 795513 1042832 916301 960462 1655378 1372940 1134344 1839196 1899977 1552049 1972261 1464725 438599 1928569 1540867 2909576 1794965 2360333 2534736 1890892 859598 1385585 1582598 1484869 1155804 1336909 1728204 966465 786027 1388289 1022410 1217285 1676740 1387168 1472523 1155321 898162 1109936 1217236 706535 1022241 1124499 1197552 1667156 1261933 1481702 1338356 1856499 196801 1845746 1374116 2514548 1705710 1701240 1333306 1442637 717578 1133747 561466 783010 1239071 1661001 1246077 915430 1180297 1195903 2492082 1109179 1173881 2191627 2087440 1728748 313933 1058635 2426056 2319233 1630955 1161153 654882 665327 1531224 1284526 1299341 784751 856119 967383 892131 963757 1412511 1699847 927488 1371706 2255747 622028 1412870 1637170 878617 1063379 1248782 1129175 1421137 1274113 1164230 1604031 1796195 1377053 1546296 776557 1333331 231445 1174393 1071190 858086 2079749 819417 1121775 1094878 1072560 963454 990340 1692501 1496119 1274130 1302014 728833 770798 846543 2089905 1142026 1218820 934772 1476143 1444363 1382958 1604148 1932815 1165950 1977186 1398804 403070 2304593 2224403 1959943 1525654 1441263 2470729 1983743 1739821 1120893 836741 1114589 1118882 1183023 1960706 640389 511627 1513773 1600170 958241 1358358 370254 1785489 1280614 1352665 772851 1466832 725083 1338620 823879 1521680 1062673 1371554 883626 897829 672317 103240 1414694 1254268 2060060 1917530 1819982 URIDINE (M-H)- 162003 165756 84236 96154 80091 116148 110493 99221 63004 134554 83378 152603 81937 295969 87265 177024 63044 1021085 112629 415127 227220 70361 77787 66890 97245 115726 88433 71598 105180 76151 61708 94261 186982 119323 73926 107518 84268 157268 241301 172011 95157 88675 94320 115174 125620 137177 120249 63963 47273 62288 98868 36731 76880 143582 83115 8867 35354 71905 82296 85304 2129 90950 107331 95812 136586 82547 135783 102201 94390 342985 666372 249077 444173 77995 204888 143625 171301 93130 55539 115550 85363 155345 284464 133428 97928 86854 48879 72199 350365 97677 64614 128289 97975 78359 77181 99313 64495 134431 169590 118360 111091 49130 131114 90091 47118 130681 130841 63481 142639 49130 1326462 76334 118789 513902 128950 96545 106223 117490 41513 78062 115697 107246 95585 78489 80729 80148 176068 80326 90488 90425 123472 765119 55613 917378 87242 80860 206370 98346 61548 92528 133921 104171 96721 49976 107162 86106 94283 81345 173478 110925 152550 230342 42813 89752 132965 74578 100879 93335 179089 123075 140307 112298 74908 89103 545431 112067 479940 83512 46993 95479 48253 463547 156968 43154 73025 109056 81824 188100 81428 83314 145413 130307 90795 138515 252988 153665 154374 173068 133842 1009072 39266 191525 104945 169559 114847 32902 136323 117072 84602 260641 51057 66064 72696 95072 77903 85473 352945 96967 92805 37479 44955 111278 28269 105692 103638 76022 135377 136847 161177 73175 143500 46236 106107 113826 160980 96663 95071 322100 27071 57354 90681 120678 142208 98444 VALINE (M-H)- 6820 5602 13365 12161 11224 4890 10938 12396 6340 9511 4834 6023 10941 9470 5424 6606 13670 3269 13797 19362 20473 7401 19958 17649 12609 20721 32102 12805 11380 20243 16527 15037 6862 21169 15326 14746 8852 20044 9155 4489 19279 21662 3678 2601 2892 5343 6608 2493 7414 1781 7593 8970 9507 11259 12139 19733 12361 10471 7051 3974 12407 7336 9771 12374 10601 8299 6894 11257 20477 11591 14075 15039 13466 6705 20321 5919 17599 6042 5185 7195 10042 5285 5435 13998 17031 20329 9471 9516 2315 8902 21424 9735 14273 7862 18606 14962 24242 20768 2249 9403 19362 17097 17045 7771 15152 8483 12881 5835 15937 10709 9421 17635 10810 2146 12056 14367 10795 16581 11225 12020 3320 16321 4579 3383 17970 6760 16604 9420 15400 14792 12006 6927 16902 11307 9759 8514 8195 10846 8611 13178 XANTHINE (M-H)- 114467 216520 64400 69768 65536 79791 47927 128421 35170 65101 64335 47282 66440 82180 52721 97530 44179 91114 36721 88894 67179 60134 73895 94513 90708 109969 105723 36853 64546 415315 69790 66985 57786 68505 46587 142032 88652 97299 45724 77226 52870 80327 78939 65082 65298 43583 61626 109457 37336 50369 73532 56448 132459 1889301 42365 56862 63823 49617 168484 93491 69170 57826 48186 36976 78880 109045 73389 57681 62544 34316 39113 53157 38208 40435 260652 112940 72330 86756 118566 79158 122265 133440 88771 54164 30697 98197 104533 89736 70085 77020 52910 76802 66854 129902 117709 61796 66603 68484 66400 56542 78607 105748 172659 115905 75010 93342 98546 57717 77700 54442 119650 85729 117589 77962 44945 188518 65164 81803 145843 115777 58532 163951 66466 72145 45482 53989 58036 96192 55045 32872 37080 29669 64393 47176 30292 37609 47862 99858 59625 32585 59204 49381 38283 31726 51094 42105 41516 75936 54362 31532 85559 96163 17501 35707 69698 49087 58071 39272 41846 46409 39506 56062 89142 120264 66660 78344 54752 91903 60685 40704 46297 58364 71255 24705 66822 42333 47217 52452 42898 35624 26107 62026 62514 70049 44574 80826 25310 51119 97011 33270 52655 40357 51375 33125 32977 25187 70576 40277 46069 77173 66791 42103 56843 61722 114136 99164 87578 56754 41974 50722 21019 55848 12972 26728 57093 92944 30540 50965 36166 30833 25457 54930 96377 39214 27762 67726 58144 76949 48287 97898 100101 48013 34156 51234 103637 52965 63173 43228 38636 40797 36002 47917 59709 29691 35592 36665 43789 47500 48142 ZEATIN [ISTD] (M+CL)- 194950 174250 224872 170409 181923 187146 221547 207099 186302 220950 186169 206969 200376 221591 217888 224407 183418 209705 122695 195162 211181 237340 228198 210869 194182 193204 210083 224451 210733 228076 220918 123840 226559 186729 153008 219442 219923 196743 203522 216944 224354 221740 210989 215779 213967 223953 195080 208972 216717 201816 202711 198024 208913 210402 198332 176831 214663 201998 221966 224071 187400 216927 217498 207097 194468 221691 204727 208030 212986 220016 195825 100910 216843 190440 201753 174918 164709 149706 174919 220486 205734 208863 210913 218637 225450 49565 216259 215805 211939 194015 208738 209793 207077 213276 209942 189234 201084 221411 189814 204638 222214 186022 217570 191791 220877 196689 203822 214277 205066 206738 213602 202728 241818 232075 225595 231732 232843 161551 214202 203370 211233 159138 205658 192492 169093 201264 223642 219299 225782 205462 219267 172797 198895 208680 207437 203414 202012 216183 194062 211506 184504 206953 186459 174406 207312 132784 174931 171890 190567 199008 243317 208708 204497 202412 241380 159897 222026 202701 165084 221919 211468 225942 231623 173099 180953 203474 206225 259130 215866 221899 195042 209130 238604 184966 202835 206303 205509 193182 169404 219204 206318 203061 134400 213116 209011 209180 220040 189910 212082 174091 218346 195633 213541 200979 207110 205021 210190 221086 219612 230927 178107 194885 186250 169910 175555 166487 218997 203322 207989 187967 223148 215296 48942 217498 203475 214922 199327 214875 218181 206374 219246 207196 185563 201450 218261 220770 201068 222583 229789 216239 207890 212858 185935 233795 190667 228256 225876 215448 211682 229363 203572 201036 198889 146092 239024 244654 216257 222115 169190 155813 216393 189195 196362 223034 ZEATIN [ISTD] (M-H)- 104612 101484 102536 73601 93655 111257 110106 104996 86575 107250 104315 98766 94773 99506 97239 107361 85070 95536 73175 95387 95374 107145 103359 100789 92957 92608 100178 107524 36342 103812 103636 108910 70095 110332 95060 76813 111487 107119 96492 104978 112955 117644 105016 106154 104015 105537 109100 93438 104324 101866 98420 99151 92315 100399 76817 91000 83633 99982 94647 106855 111881 89799 104441 102053 94989 92337 106933 98958 98901 99941 104623 96754 68326 122323 87847 87185 69747 64066 63616 66243 104790 103977 101712 97610 95751 103265 21208 99229 101144 99959 93928 103298 105643 101146 105128 103372 87773 99911 109414 89574 89353 98776 90658 102607 95075 101365 83745 97115 93524 99516 104635 106745 94129 109715 102702 104917 105425 102697 79059 95945 95580 102271 81470 92558 94113 85109 99180 105335 102988 96754 99888 103242 79458 94645 97615 93393 94348 104055 110782 100960 97108 89617 94822 95447 78966 99507 71505 86045 86001 91261 93433 111260 104325 97017 95010 111871 27687 81692 103200 98231 89606 107810 108556 109317 112989 92618 89916 99743 101424 131226 99941 102221 92141 99745 108355 86269 96393 100031 99398 96399 83506 102610 97772 95020 60156 97775 102851 94283 109928 90465 100285 79412 106054 89787 101179 94901 99734 98486 97352 103214 104731 101212 84594 85566 81541 71503 67628 69755 106854 108006 100264 92025 109394 101385 22566 100316 98694 105384 94936 101017 103145 97260 104401 103622 83130 94495 100773 89779 86477 106162 96432 106602 99937 104298 67436 104142 91524 99949 96573 99409 93455 106670 97007 97676 97855 77332 114705 108983 103228 102259 85656 84570 106125 88163 99215 104886 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-METHYLXANTHINE (M-H)- 166.0487 2.542 80220 16:0 LYSO PC (M+CL)- 495.3341 22.238 460602 16:0-18:0 PC (M+CL)- 761.6026 25.429 18631368 18:0 LYSO-PE (M-H)- 481.318 22.652 9547068 2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)- 118.0632 3.5 853180 24:0 SM (D18:1/24:0) (M+CL)- 814.6921 27.777 44260127 3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)- 182.0576 3.818 440177 3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)- 162.0504 1.531 1662 3-METHYL-2-OXOPENTANOIC ACID (M-H)- 130.0633 4.319 440877 3-METHYLXANTHINE (M-H)- 166.0487 2.402 70639 4-ACETAMINOPHEN SULFATE (M-H)- 231.0198 2.411 83939 4-METHYL-2-OXOPENTANOIC ACID (M-H)- 130.0632 4.721 70 4-PYRIDOXIC ACID (M-H)- 183.0528 1.851 6723 5'-METHYLTHIOADENOSINE (M+CL)- 297.0874 4.459 439176 5-HYDROXY OMEPRAZOLE (M-H)- 361.1097 12.373 119560 5-HYDROXYTRYPTOPHAN (M-H)- 220.0815 1.764 439280 ACETAMINOPHEN (TN TYLENOL) (M-H)- 151.0632 3.057 1983 ADIPIC ACID (M-H)- 146.0579 3.566 196 ALPHA-HYDROXYISOBUTYRIC ACID (M-H)- 104.0476 1.756 440873 ARACHIDIC ACID (M-H)- 312.303 23.592 10467 ARACHIDONIC ACID (M-H)- 304.2408 22.692 444899 AZELAIC ACID (M-H)- 188.1044 10.793 2266 BEHENIC ACID (M-H)- 340.3343 24.113 8215 BILIVERDIN (M-H)- 582.2498 18.655 5280353 CHOLIC ACID (M+CL)- 408.2884 20.471 221493 CHOLIC ACID (M-H)- 408.2881 20.47 221493 CIS-11-EICOSENOIC ACID (M-H)- 310.2873 23.254 5282768 CIS-VACCENIC ACID (M-H)- 282.2565 22.911 5282761 CITRAMALIC ACID (M-H)- 148.035 1.383 441696 CITRIC ACID (M-H)- 192.0277 1.012 311 CORTISOL (M+CL)- 362.2097 13.898 5754 CORTISONE (M+CL)- 360.1936 13.467 222786 DEHYDROASCORBIC ACID (M-H)- 174.0166 0.811 440667 DEHYDROEPIANDROSTERONE SULFATE (M-H)- 368.1666 15.281 12594 DEOXYADENOSINE (M+CL)- 251.103 1.77 13730 DEOXYCHOLIC ACID (2M-H)- 392.2917 21.723 222528 DEOXYCHOLIC ACID (M+CL)- 392.293 21.73 222528 DEOXYCHOLIC ACID (M-H)- 392.2931 21.732 222528 DEOXYURIDINE (M+CL)- 228.0734 1.587 13712 DOCOSAHEXAENOIC ACID (M-H)- 328.241 22.675 445580 DUMP (M-H)- 308.0457 0.972 65063 EPIBRASSINOLIDE [ISTD] (M+CL)- 480.3457 19.909 115196 ERUCIC ACID (M-H)- 338.3185 23.663 5281116 GERANYLGERANYL DIPHOSPHATE (M-H)- 450.1884 23.217 447277 GLUCOSE (M+CL)- 180.0634 0.608 5793 GLUTAMINE (M-H)- 146.0693 0.591 5961 GLUTARIC ACID (M-H)- 132.0421 2.043 743 GLYCOCHOLIC ACID (2M-H)- 465.3086 18.993 10140 GLYCOCHOLIC ACID (M-H)- 465.3092 18.992 10140 GLYCOLITHOCHOLIC ACID (M-H)- 433.3178 21.595 115245 HEPTADECANOIC ACID (M-H)- 270.2557 22.994 10465 HEXACOSANOIC ACID (M-H)- 396.3965 25.771 10469 HIPPURIC ACID (M-H)- 179.0579 4.799 464 HYODEOXYCHOLIC ACID (M-H)- 392.2954 22.84 5283820 HYPOXANTHINE (M-H)- 136.038 1.068 790 IBUPROFEN (M-H)- 206.1304 18.932 114864 IBUPROFEN CARBOXYLIC ACID (2M-H)- 236.1044 13.081 10444113 IBUPROFEN CARBOXYLIC ACID (M+CL)- 236.1047 13.079 10444113 IBUPROFEN CARBOXYLIC ACID (M-H)- 236.1049 13.102 10444113 INOSINE 5'-DIPHOSPHATE (M-H)- 428.0177 0.782 6831 ISOCITRIC ACID (M-H)- 192.0274 0.734 5318532 ISOLEUCINE (M-H)- 131.0939 1.534 6306 KYNURENIC ACID (M-H)- 189.0411 4.909 3845 L-HISTIDINE (M-H)- 155.0691 0.585 6274 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- 206.0843 3.605 16217285 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 138.0444 5.288 227 LAURIC ACID (M-H)- 200.1773 21.77 3893 LIGNOCERIC ACID (M-H)- 368.3658 24.814 11197 LINOLEIC ACID (M-H)- 280.2408 22.706 5280450 LYSINE (M-H)- 146.1042 0.563 5962 MALIC ACID (M-H)- 134.0221 0.775 222656 MANDELIC ACID (M-H)- 152.0468 5.647 11914 MEVALONIC ACID (M-H)- 148.0726 1.546 439230 MYRISTIC ACID (M-H)- 228.2089 22.443 11005 MYRISTOLEIC ACID (M-H)- 226.1931 22.055 5281119 N-ACETYL-D-TRYPTOPHAN (M-H)- 246.0999 7.964 439917 N-ACETYL-DL-METHIONINE (M-H)- 191.0606 4.068 448580 N-ACETYL-L-ALANINE (M-H)- 131.0579 1.48 88064 N-ACETYL-L-PHENYLALANINE (M-H)- 207.0886 7.727 74839 N-ACETYLGLYCINE (M-H)- 117.0428 0.897 1097 N-ETHYLMALEIMIDE (M-H)- 125.0475 3.41 4362 NAPROXEN (M-H)- 230.094 15.805 156391 NERVONIC ACID (M-H)- 366.3498 24.188 5281120 OXALIC ACID (M-H)- 89.9962 0.603 971 OXALOACETIC ACID (M-H)-[-H2O] 132.0034 0.543 970 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (2M-H)- 327.0952 2.226 83944 P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M-H)- 327.0954 2.227 83944 PALMITIC ACID (M-H)- 256.2407 22.832 985 PALMITOLEIC ACID (M-H)- 254.225 22.568 445638 PANTOTHENIC ACID (M-H)- 219.1103 3.283 6613 PHENYLALANINE (M-H)- 165.0788 2.497 6140 PHYTANIC ACID (M-H)- 312.3017 23.262 10380830 PYRUVIC ACID (M-H)- 88.0169 0.724 1060 SALICYLATE #2 (M-H)- 138.0314 8.205 338 SALICYLURIC ACID (M-H)- 195.0529 6.226 10253 SEBACIC ACID (M-H)- 202.1204 13.026 5192 STEARIC ACID (M-H)- 284.2722 23.175 5281 SUBERIC ACID (M-H)- 174.0884 8.294 10457 SUCCINIC ACID (M-H)- 118.0266 1.296 1110 TAUROLITHOCHOLIC ACID (M-H)- 483.3001 21.759 439763 THEOPHYLLINE (M-H)- 180.0643 4.418 2153 THYROXINE (M-H)- 776.6862 16.274 5819 TRANS-ACONITIC ACID (M-H)- 174.0163 1.155 444212 TRICOSANOIC ACID (M-H)- 354.3499 24.437 17085 TRIDECANOIC ACID (M-H)- 214.1928 22.165 12530 TRYPTOPHAN (2M-H)- 204.0869 3.605 6305 TRYPTOPHAN (M-H)- 204.0898 3.605 6305 TYROSINE (M-H)- 181.0733 1.301 6057 URIC ACID (M-H)- 168.0289 0.987 1175 URIDINE (M+CL)- 244.0695 1.316 6029 URIDINE (M-H)- 244.0692 1.34 6029 VALINE (M-H)- 117.0772 0.867 6287 XANTHINE (M-H)- 152.0332 1.244 1188 ZEATIN [ISTD] (M+CL)- 219.1118 3.849 449093 ZEATIN [ISTD] (M-H)- 219.1118 3.851 449093 METABOLITES_END #END