#METABOLOMICS WORKBENCH araskind_20180314_142044_mwtab.txt DATATRACK_ID:1341 STUDY_ID:ST000946 ANALYSIS_ID:AN001552 PROJECT_ID:PR000651 VERSION CREATED_ON March 16, 2018, 12:28 pm #PROJECT PR:PROJECT_TITLE UM CEHC Sexual Maturation Study PR:PROJECT_TYPE MS analysis PR:PROJECT_SUMMARY Study of in utero EDC exposure and sexual maturation in adolescents PR:INSTITUTE University of Michigan PR:DEPARTMENT Nutritional Sciences PR:LABORATORY Meeker Lab PR:LAST_NAME Meeker PR:FIRST_NAME John PR:ADDRESS Ann Arbor, MI PR:EMAIL meekerj@umich.edu PR:PHONE 734-764-7184 #STUDY ST:STUDY_TITLE Untargeted Metabolomics of T1 Participants ST:STUDY_TYPE MS analysis ST:STUDY_SUMMARY Specific Aims: (a) Identify sex differences in serum untargeted metabolomics ST:STUDY_SUMMARY profiles during late adolescence, (b) examine changes in metabolomics profiles ST:STUDY_SUMMARY between early and late adolescence in the same children, and (c) evaluate ST:STUDY_SUMMARY associations of exposure to prenatal and concurrent exposure to PAHs, metals, ST:STUDY_SUMMARY and EDCs with serum metabolite profiles among boys and girls, separately, during ST:STUDY_SUMMARY late adolescence. ST:INSTITUTE University of Michigan ST:DEPARTMENT Biomedical Research Core Facilities ST:LABORATORY Metabolomics core ST:LAST_NAME Kachman ST:FIRST_NAME Maureen ST:ADDRESS 6300 Brehm Tower, 1000 Wall Street, Ann Arbor, MI 48105-5714 ST:EMAIL mkachman@med.umich.edu ST:PHONE (734) 232-8175 ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 207 ST:STUDY_COMMENTS The overall objective of this project is to expand upon available data from ST:STUDY_COMMENTS Early Life Exposure in Mexico to ENvironental Toxicants (ELEMENT) Project to ST:STUDY_COMMENTS examine effects of toxicant exposures during three sensitive developmental ST:STUDY_COMMENTS timeframes – the prenatal period, early adolescence, and late adolescence – ST:STUDY_COMMENTS on adiposity and metabolic risk in adolescence with an emphasis on sex ST:STUDY_COMMENTS differences and the related molecular underpinnings. In addition to existing ST:STUDY_COMMENTS exposure data on BPA, metals and phthalates, we propose to add measures of ST:STUDY_COMMENTS polycyclic aromatic hydrocarbon (PAH) metabolites in archived urine samples from ST:STUDY_COMMENTS mothers and children. We also propose to assess the epigenome at three ST:STUDY_COMMENTS developmental periods (prenatal aka in utero, early and late adolescence) and ST:STUDY_COMMENTS the circulating metabolome during late adolescence. We will incorporate data on ST:STUDY_COMMENTS toxicant exposures and ‘omics, including untargeted metabolomics of 404 ST:STUDY_COMMENTS teenagers from the ELEMENT cohorts, to addressing several specific aims. #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 SU0022500 C-XP1E3-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022529 C-VX194-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022530 C-W7SL0-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022531 C-VDWM6-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022532 C-VRKS4-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022533 C-W0C10-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022534 C-WZKF4-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022535 C-WYGH6-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022536 C-X9PV6-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022537 C-W26U0-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022538 C-YAY01-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022539 C-V5GB9-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022540 C-VQ2P8-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022541 C-XAHV6-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022542 C-YNN52-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022543 C-XJ2B2-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022544 C-Y4FX1-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022545 C-XY372-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022546 C-XPQ98-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022547 C-YFGV5-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022548 C-X62J8-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022549 C-Y1AL9-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022550 C-Z57A3-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022551 C-YFES3-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022552 C-Y9CY1-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022553 C-YVCC6-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022554 C-Z8AR0-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022555 C-V1HY6-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022556 C-Z6C14-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022557 C-WFRF1-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022558 C-VNH02-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022559 C-Z9HA8-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022560 C-WSE52-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022561 C-WRMJ1-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022562 C-VF6N2-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022563 C-VG1D7-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022564 C-VE8G8-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022565 C-VC2F1-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022566 C-VY1L0-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022567 C-VGPU9-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022568 C-WMW58-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022569 C-WX219-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022570 C-WF8M2-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022571 C-W00V8-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022572 C-XV353-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022573 C-VUWQ0-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022574 C-W0HU6-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022575 C-WGV03-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022576 C-WESM7-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022578 C-VRWV6-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022579 C-WRP21-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022580 C-VS4V8-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022581 C-VNV08-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022582 C-VPYV8-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022583 C-X1HL3-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022584 C-VNET6-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022585 C-V7Z05-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022586 C-WUUR9-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022587 C-VQYF1-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022588 C-VH8D8-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022589 C-Y3YK3-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022590 C-VS9P6-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022591 C-VT5J1-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022592 C-XJC04-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022593 C-YC8A3-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022594 C-XE8R2-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022595 C-Z44R2-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022596 C-VZEY9-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022597 C-X8XX5-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022598 C-V2AP1-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022599 C-WBTM3-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022600 C-Y6UV6-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022601 C-WY159-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022602 C-VUEU9-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022603 C-WASV6-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022604 C-WYXC0-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022605 C-VCSH4-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022606 C-Y68S1-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022607 C-WTQ74-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022608 C-YB4P6-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022609 C-XVM40-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022610 C-XN7L6-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022611 C-Y7Y45-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022612 C-XKAD0-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022613 C-XA5D4-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022614 C-X1131-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022615 C-XEQ43-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022616 C-YX746-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022617 C-Z0DE2-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022618 C-VMKU1-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022619 C-WEG02-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022620 C-XBWC1-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022621 C-XCB50-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022622 C-Y7E60-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022623 C-V8H01-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022624 C-YJJP6-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022625 C-Y4YL9-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022626 C-Y7NG4-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022627 C-XEZK3-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022628 C-XFPU9-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022629 C-YVFX6-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022630 C-X9043-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022631 C-XDP12-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022632 C-WZRT6-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022633 C-WP324-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022634 C-XCNS2-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022635 C-YC2V3-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022636 C-YAMS6-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022637 C-YK935-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022638 C-YMTG0-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022639 C-X2UX1-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022640 C-YFV60-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022641 C-XF358-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022642 C-WP7H2-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022643 C-Z95J7-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022644 C-WXK97-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022645 C-WHPF9-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022646 C-X8AM3-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022647 C-W6GB6-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022648 C-XJYY2-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022649 C-XAR25-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022650 C-XB563-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022651 C-Y8DH0-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022652 C-VJSE4-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022653 C-Y75Y9-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022654 C-V4A31-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022655 C-WJ2G2-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022656 C-YZTU0-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022657 C-XPEC8-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022658 C-YKV69-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022659 C-Z8VM0-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022660 C-WMKX3-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022661 C-YNRF1-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022662 C-YSL12-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022663 C-WM6D8-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022664 C-VMFJ0-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022665 C-Z78A8-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022666 C-Z10U5-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022667 C-YDAF0-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022668 C-V1TH2-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022669 C-XRZL3-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022670 C-V7P13-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022671 C-VMLV8-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022672 C-V66R9-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022673 C-VPFM7-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022674 C-YFRQ5-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022675 C-YG058-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022676 C-VBUV3-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022677 C-VLHF9-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022678 C-Y3193-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022679 C-W1S20-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022680 C-WE9F8-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022681 C-XYUV0-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022682 C-Y2V31-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022683 C-Y0XQ7-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022684 C-XLD66-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022685 C-WYJ39-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022686 C-X5Y57-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022687 C-VHRL5-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022688 C-WBKE9-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022689 C-W49E8-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022690 C-V80G5-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022691 C-VL1Q8-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022692 C-VNNU5-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022693 C-W2D07-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022694 C-Z1S76-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022695 C-YCN65-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022696 C-Z3JA9-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022697 C-WPZ09-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022698 C-Y7NB5-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022699 C-Z22U1-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022700 C-XQLL9-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022701 C-WPVU2-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022702 C-XEBK7-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022703 C-VBJF9-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022704 C-Z3CT4-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022705 C-VTTA0-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022706 C-YPGB7-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022707 C-X6LL8-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022708 C-YEM20-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022709 C-WNP86-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022710 C-Y3MQ2-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022711 C-Y5VN4-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022712 C-VM1A1-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022713 C-X8KV3-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022714 C-Y6KY9-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022715 C-YXJ54-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022716 C-Z4EX1-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022717 C-X1GF7-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022718 C-WP4A0-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022719 C-XRRD8-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022720 C-VNZ87-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022721 C-Z0QQ3-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022722 C-Y98V9-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022723 C-YEXD9-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022724 C-YCNE2-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022725 C-YW1W8-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022726 C-WA1V0-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022727 C-VAC22-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022728 C-V8YE8-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022729 C-YB323-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022730 C-X8X86-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022731 C-VP6B7-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022732 C-WRZR1-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022733 C-XY927-S-00 Sex:male SUBJECT_SAMPLE_FACTORS SU0022734 C-V7TJ4-S-00 Sex:female SUBJECT_SAMPLE_FACTORS SU0022735 C-WLLJ5-S-00 Sex:male #COLLECTION CO:COLLECTION_SUMMARY None CO:SAMPLE_TYPE Blood (serum) #TREATMENT TR:TREATMENT_SUMMARY None #SAMPLEPREP SP:SAMPLEPREP_SUMMARY None SP:SAMPLEPREP_PROTOCOL_FILENAME Untargeted_metabolomics_analysis.doc #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 6530 CH:COLUMN_NAME Waters Acquity HSS T3 (100 x 2.1mm, 1.8um) CH:METHODS_FILENAME Neg_Untargeted_20171016_460ulmin_Agilent_AS_0mm.m CH:CHROMATOGRAPHY_COMMENTS C18 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6530 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_RESULTS_FILE ST000946_AN001552_Results.txt UNITS:Counts #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS counts MS_METABOLITE_DATA_START Samples C-XP1E3-S-00 C-VX194-S-00 C-W7SL0-S-00 C-VDWM6-S-00 C-VRKS4-S-00 C-W0C10-S-00 C-WZKF4-S-00 C-WYGH6-S-00 C-X9PV6-S-00 C-W26U0-S-00 C-YAY01-S-00 C-V5GB9-S-00 C-VQ2P8-S-00 C-XAHV6-S-00 C-YNN52-S-00 C-XJ2B2-S-00 C-Y4FX1-S-00 C-XY372-S-00 C-XPQ98-S-00 C-YFGV5-S-00 C-X62J8-S-00 C-Y1AL9-S-00 C-Z57A3-S-00 C-YFES3-S-00 C-Y9CY1-S-00 C-YVCC6-S-00 C-Z8AR0-S-00 C-V1HY6-S-00 C-Z6C14-S-00 C-WFRF1-S-00 C-VNH02-S-00 C-Z9HA8-S-00 C-WSE52-S-00 C-WRMJ1-S-00 C-VF6N2-S-00 C-VG1D7-S-00 C-VE8G8-S-00 C-VC2F1-S-00 C-VY1L0-S-00 C-VGPU9-S-00 C-WMW58-S-00 C-WX219-S-00 C-WF8M2-S-00 C-W00V8-S-00 C-XV353-S-00 C-VUWQ0-S-00 C-W0HU6-S-00 C-WGV03-S-00 C-WESM7-S-00 C-VRWV6-S-00 C-WRP21-S-00 C-VS4V8-S-00 C-VNV08-S-00 C-VPYV8-S-00 C-X1HL3-S-00 C-VNET6-S-00 C-V7Z05-S-00 C-WUUR9-S-00 C-VQYF1-S-00 C-VH8D8-S-00 C-Y3YK3-S-00 C-VS9P6-S-00 C-VT5J1-S-00 C-XJC04-S-00 C-YC8A3-S-00 C-XE8R2-S-00 C-Z44R2-S-00 C-VZEY9-S-00 C-X8XX5-S-00 C-V2AP1-S-00 C-WBTM3-S-00 C-Y6UV6-S-00 C-WY159-S-00 C-VUEU9-S-00 C-WASV6-S-00 C-WYXC0-S-00 C-VCSH4-S-00 C-Y68S1-S-00 C-WTQ74-S-00 C-YB4P6-S-00 C-XVM40-S-00 C-XN7L6-S-00 C-Y7Y45-S-00 C-XKAD0-S-00 C-XA5D4-S-00 C-X1131-S-00 C-XEQ43-S-00 C-YX746-S-00 C-Z0DE2-S-00 C-VMKU1-S-00 C-WEG02-S-00 C-XBWC1-S-00 C-XCB50-S-00 C-Y7E60-S-00 C-V8H01-S-00 C-YJJP6-S-00 C-Y4YL9-S-00 C-Y7NG4-S-00 C-XEZK3-S-00 C-XFPU9-S-00 C-YVFX6-S-00 C-X9043-S-00 C-XDP12-S-00 C-WZRT6-S-00 C-WP324-S-00 C-XCNS2-S-00 C-YC2V3-S-00 C-YAMS6-S-00 C-YK935-S-00 C-YMTG0-S-00 C-X2UX1-S-00 C-YFV60-S-00 C-XF358-S-00 C-WP7H2-S-00 C-Z95J7-S-00 C-WXK97-S-00 C-WHPF9-S-00 C-X8AM3-S-00 C-W6GB6-S-00 C-XJYY2-S-00 C-XAR25-S-00 C-XB563-S-00 C-Y8DH0-S-00 C-VJSE4-S-00 C-Y75Y9-S-00 C-V4A31-S-00 C-WJ2G2-S-00 C-YZTU0-S-00 C-XPEC8-S-00 C-YKV69-S-00 C-Z8VM0-S-00 C-WMKX3-S-00 C-YNRF1-S-00 C-YSL12-S-00 C-WM6D8-S-00 C-VMFJ0-S-00 C-Z78A8-S-00 C-Z10U5-S-00 C-YDAF0-S-00 C-V1TH2-S-00 C-XRZL3-S-00 C-V7P13-S-00 C-VMLV8-S-00 C-V66R9-S-00 C-VPFM7-S-00 C-YFRQ5-S-00 C-YG058-S-00 C-VBUV3-S-00 C-VLHF9-S-00 C-Y3193-S-00 C-W1S20-S-00 C-WE9F8-S-00 C-XYUV0-S-00 C-Y2V31-S-00 C-Y0XQ7-S-00 C-XLD66-S-00 C-WYJ39-S-00 C-X5Y57-S-00 C-VHRL5-S-00 C-WBKE9-S-00 C-W49E8-S-00 C-V80G5-S-00 C-VL1Q8-S-00 C-VNNU5-S-00 C-W2D07-S-00 C-Z1S76-S-00 C-YCN65-S-00 C-Z3JA9-S-00 C-WPZ09-S-00 C-Y7NB5-S-00 C-Z22U1-S-00 C-XQLL9-S-00 C-WPVU2-S-00 C-XEBK7-S-00 C-VBJF9-S-00 C-Z3CT4-S-00 C-VTTA0-S-00 C-YPGB7-S-00 C-X6LL8-S-00 C-YEM20-S-00 C-WNP86-S-00 C-Y3MQ2-S-00 C-Y5VN4-S-00 C-VM1A1-S-00 C-X8KV3-S-00 C-Y6KY9-S-00 C-YXJ54-S-00 C-Z4EX1-S-00 C-X1GF7-S-00 C-WP4A0-S-00 C-XRRD8-S-00 C-VNZ87-S-00 C-Z0QQ3-S-00 C-Y98V9-S-00 C-YEXD9-S-00 C-YCNE2-S-00 C-YW1W8-S-00 C-WA1V0-S-00 C-VAC22-S-00 C-V8YE8-S-00 C-YB323-S-00 C-X8X86-S-00 C-VP6B7-S-00 C-WRZR1-S-00 C-XY927-S-00 C-V7TJ4-S-00 C-WLLJ5-S-00 Factors Sex:female Sex:male Sex:female Sex:female Sex:male Sex:female Sex:male Sex:male Sex:male Sex:male Sex:male Sex:male Sex:male Sex:male Sex:male Sex:male Sex:male Sex:female Sex:female Sex:female Sex:male Sex:female Sex:female Sex:male Sex:female Sex:female Sex:male Sex:male Sex:male Sex:male Sex:male Sex:female Sex:female Sex:male Sex:female Sex:male Sex:male Sex:male Sex:female Sex:female Sex:female Sex:male Sex:female Sex:male Sex:female Sex:male Sex:male Sex:male Sex:female Sex:male Sex:female Sex:male Sex:female Sex:female Sex:female Sex:male Sex:male Sex:female Sex:male Sex:female Sex:female Sex:female Sex:female Sex:female Sex:female Sex:male Sex:male Sex:female Sex:male Sex:female Sex:female Sex:male Sex:female Sex:male Sex:male Sex:male Sex:female Sex:female Sex:female Sex:male Sex:male Sex:female Sex:female Sex:male Sex:male Sex:female Sex:male Sex:female Sex:male Sex:female Sex:female Sex:female Sex:female Sex:female Sex:female Sex:male Sex:female Sex:female Sex:male Sex:male Sex:male Sex:male Sex:female Sex:male Sex:male Sex:female Sex:male Sex:female Sex:male Sex:male Sex:female Sex:female Sex:male Sex:male Sex:female Sex:female Sex:female Sex:male Sex:female Sex:female Sex:female Sex:female Sex:female Sex:female Sex:female Sex:female Sex:female Sex:female Sex:female Sex:male Sex:female Sex:female Sex:male Sex:female Sex:female Sex:female Sex:male Sex:female Sex:male Sex:male Sex:male Sex:male Sex:male Sex:female Sex:female Sex:female Sex:male Sex:female Sex:female Sex:male Sex:male Sex:female Sex:female Sex:female Sex:female Sex:male Sex:male Sex:male Sex:male Sex:female Sex:male Sex:female Sex:female Sex:female Sex:female Sex:male Sex:male Sex:female Sex:female Sex:male Sex:female Sex:male Sex:female Sex:female Sex:female Sex:male Sex:male Sex:female Sex:female Sex:male Sex:male Sex:male Sex:male Sex:female Sex:female Sex:female Sex:male Sex:male Sex:female Sex:male Sex:male Sex:female Sex:female Sex:male Sex:male Sex:male Sex:male Sex:male Sex:male Sex:female Sex:female Sex:female Sex:male Sex:female Sex:male Sex:female Sex:male 1,7-DIMETHYLURIC ACID (M-H) 12123 14419 13330 3573 6945 13794 20711 21823 25269 6306 2080 2184 7021 2823 17034 11817 11393 9758 20266 15887 21887 38481 19875 20460 22845 5455 5078 13636 11965 16758 14830 12632 3833 10905 7932 5649 21912 8741 10932 8942 12481 29905 11014 3219 9868 5718 8855 4284 4377 5856 3541 3734 5873 11974 3893 8346 18456 6296 6765 5635 4071 9219 3320 5257 4727 4620 11482 21273 2995 9033 1-METHYLURIC ACID (M-H) 13237 21929 1553 3154 21953 22774 19619 11900 8503 12797 10974 9472 23993 14601 24830 5636 18459 24392 11996 15197 16640 9201 15081 9655 7979 19036 10065 13841 16624 7431 5483 14909 2851 21166 12412 1-METHYLXANTHINE (M-H) 6482 7373 7116 18550 6917 6950 8094 53669 4746 2210 1901 9731 9842 15698 5777 5209 9896 33158 7660 33062 9702 9295 8210 23920 12531 19063 4234 13021 33871 12308 7111 8992 28516 13724 22973 11512 58177 11538 20836 16311 41139 83391 15276 6700 26976 10240 102619 10553 32773 8877 25657 20190 6049 11276 16893 13482 13400 20972 9041 10501 9033 5934 8220 6247 60626 11084 12121 5515 7477 40166 17170 9245 31706 5714 75503 11032 10246 7308 15241 10111 2383 9796 8455 8588 15019 10762 8464 18638 12716 9020 19657 8319 33197 7808 29207 3231 6985 23367 8850 12970 46888 50988 7538 26832 16668 8619 20818 26657 87560 21013 54594 27027 2391 23742 17444 13526 8762 6966 13731 6195 4366 46071 5070 11591 9335 4776 9380 4752 3287 16920 8161 12518 11731 27389 2866 18339 88423 3646 3629 14533 12639 11002 31332 6327 24-EPIBRASSINOLIDE (M+Cl) 291710 280852 297742 259219 265263 304533 308733 287558 265185 298975 268520 262101 251846 266385 248279 307262 253831 255300 298716 305879 289475 281600 316838 313070 309226 305283 273684 277636 274386 261962 283656 285319 313958 295712 293296 281204 316841 329804 298707 293761 255279 295013 308476 252533 254866 253906 312044 321399 283371 330981 323298 319514 337474 307287 337491 283238 296640 294956 299666 300842 315818 332312 276744 290981 287735 314161 294781 344544 306829 279094 274388 288143 309357 316415 327949 318742 290732 283929 289081 293962 335185 297648 315215 282049 320801 304579 316832 277339 342205 290825 302896 305522 338630 279123 334073 283793 311161 337647 328181 264500 269763 306785 291387 292440 285802 283687 294801 280236 289554 284406 294270 316876 265133 283919 279009 279416 287726 284291 305175 292075 280112 252179 303209 290773 265903 276097 277429 279426 295150 299058 282430 301930 292344 283764 305914 290113 246840 287527 278403 279990 281512 291089 305026 301831 290111 305827 267792 267270 268477 292819 280423 295288 283245 281201 282105 264346 292474 282841 260350 264891 254004 282707 270213 261098 252773 256465 250382 311225 277219 274596 271661 300977 295624 300296 306427 277526 253506 278777 308681 296344 291873 284943 283889 276846 299498 275096 251598 281833 287311 264800 275795 300060 292788 313775 272822 267982 302736 300596 282919 288002 294300 300247 297554 290391 269962 268764 275076 2-AMINOBENZOIC ACID (M-H) 48884 51873 53774 52543 49771 65650 72306 59050 44542 61429 54328 54969 50893 57642 47824 68312 55761 50530 61360 67257 47909 52235 59111 66299 59518 48839 44323 51880 56084 50937 55108 53064 52947 62901 72102 46668 58248 67297 51762 58093 51862 58360 48372 53320 50038 50294 65939 64179 53051 54484 60472 70851 69972 55159 73662 50739 59654 62552 58332 57005 56005 77234 57537 61514 56539 69203 59869 63971 58204 54011 50060 58082 65146 61524 64797 59571 55373 47722 57010 62245 61859 70343 67553 45331 70102 60551 59900 49940 72648 59914 58863 54603 69892 57950 66399 69128 65752 77377 62725 55223 52663 46745 51110 52930 52569 45911 68015 60698 42421 58450 59439 69959 56363 49638 51517 41547 45075 51032 64459 48241 46403 43336 54509 39203 49856 53640 45925 48952 47486 54019 51035 62657 51731 51692 53870 47156 55963 56151 39670 56566 56746 60378 60993 54723 61851 61018 49882 52314 48854 51217 47871 52849 56052 51754 49503 42629 56059 55376 36727 51373 44577 54104 53723 50988 42838 45876 50968 57554 48877 53963 52623 58097 53469 63826 58944 52730 47839 54930 55005 61543 62244 55478 53208 51445 60548 58201 50904 57670 48299 50459 59050 56493 47559 62422 54621 51118 45364 64148 54127 56709 62743 52741 59051 53890 55721 53743 58363 2-DEOXYGLUCOSE (M+Cl) 46635 10734 18752 855956 30451 190035 150305 178811 692379 258362 127131 15549 82513 103372 56691 174135 97885 240894 99709 8066 226432 4988 84336 660404 59218 18215 124534 77941 32240 750973 189740 50592 11832 17453 1156327 2122407 5220 955434 57206 4482 17981 7275 53522 19639 118490 80638 33954 30810 46649 7399 1287768 1440330 86958 53405 130716 16135 12224 381655 82927 5877716 1029464 952050 299199 38717 14677 60017 1897684 47475 5833 22747 43076 87833 638841 451556 571041 248400 690638 1149531 177886 32376 450930 8832 47134 7410 166841 84836 89650 163059 262397 21712 86578 126476 168810 12861 56126 51965 68490 6006 89232 4373 272690 336701 2-HYDROXY-3-METHYLBUTYRIC ACID (M-H) 794980 992093 799902 749654 583575 766479 1030221 609532 590536 727722 765337 738000 635178 732348 890771 1950992 341000 656620 364519 1047323 445296 631935 772585 491870 581417 1271806 502819 1300780 833389 644184 627682 554564 557475 854848 618839 776000 734170 1000670 596090 625102 599686 921865 601169 2034345 521908 674822 773235 720053 746037 1205632 942191 853000 768919 954238 903258 998678 545849 452772 717329 720926 796352 682946 406000 638000 894390 1023814 871363 1105986 1180000 695304 925595 500242 526727 885427 637872 470294 1322906 537078 411754 821358 1078358 1189168 417916 1107035 651698 1065717 605270 550000 536042 1059091 302953 593515 709827 615956 814600 1255599 853813 534814 1156161 1094078 710996 851489 519727 980717 825306 521702 865963 1641686 791244 992728 646340 521919 1415934 555667 690000 651546 749685 492157 1552763 503891 868983 772944 493176 324312 573809 1007461 1148651 577500 480373 3032729 491998 822116 923584 752727 539144 476785 792423 417438 643997 914793 642346 811135 685242 521340 576278 629794 685757 287158 658885 808050 453959 687747 670131 763915 486568 855539 895288 590427 736086 629439 882355 845328 822535 578767 319720 600245 1029863 425406 631867 442924 809616 693784 639798 452506 526228 805221 712053 285810 851312 1039066 761292 569198 604968 478173 471545 537015 719675 601155 568342 744773 1229411 640869 550850 613844 1317369 818013 989288 771236 585495 407851 898202 465022 743692 473129 1190519 744068 699176 2-HYDROXYBUTYRIC ACID (M-H) 62831 102148 176345 118407 173437 118669 170917 88944 62431 164052 74855 63597 61224 59662 87404 132059 47541 82242 56566 118245 35039 146545 76477 49774 61412 67199 66226 72933 66344 76156 82939 35352 93192 110190 81912 123457 56518 65811 172634 67207 58344 127625 119976 114737 60577 82575 139898 111264 74310 127514 80700 60602 117789 62946 121004 70421 52813 71910 57208 74026 134804 90888 52009 122923 97652 121209 79851 180841 77757 90119 81143 64648 25294 111480 106555 60352 56314 60300 51884 89635 210606 143697 69706 81407 42094 58937 50468 64622 103621 82329 71239 67170 109581 92390 107194 82047 139039 90357 122542 98883 60606 113232 67551 54825 72330 51501 45504 113432 86531 103695 85432 60985 78411 75759 40421 72908 101846 88712 148960 76338 40908 72227 99606 70052 97161 114980 88924 37229 80629 124650 57065 102590 92565 97905 103929 31377 86205 98037 73783 101371 47968 99228 84899 45395 127705 47173 74823 49580 85981 90316 73130 90071 78810 60567 60053 77968 68445 45190 85910 80143 91869 108516 102361 61188 33414 59346 45906 34460 61841 76207 49183 54950 66597 99069 78737 69306 84545 72733 133708 107636 125514 42543 84954 83928 69561 115382 77052 45317 82033 67460 60345 57518 41170 67255 90271 74460 64006 92811 43563 32757 97397 65910 70162 46652 182884 84026 125824 3-METHYL-2-OXOVALERIC ACID (M-H) 1990567 2594862 2314103 3148774 2200119 2853248 3121618 2048642 1966588 3590762 1705630 2049339 1622303 1967911 3488040 3511132 1758392 2393953 1987128 2274547 1890503 2296116 2570595 2645454 2126750 2964078 2021220 3010436 2849161 1976478 1913227 2171142 1723008 2808799 2172521 1905880 2608144 2395169 2975109 2075498 2255842 3129119 3187158 2717646 1597970 2069012 4841209 2615094 3004426 2638003 2111403 2731678 2862717 2567698 3205240 2353859 2028098 2205455 2423488 2266250 2733199 2228955 1729983 2354038 3141633 3164266 2848873 2703456 2478009 2576012 2195437 1524901 1710430 2889247 2021360 3761601 2817974 2423140 1773302 3238371 2786389 3405955 2604792 2377652 2194678 3365425 2387768 2623398 3904774 2115058 2767394 2176819 2652178 2358602 2624426 2919229 2772757 1956685 2853898 2608266 2534054 2681257 1987485 2402270 3380836 2472326 1917010 3367280 2966212 2688505 2588244 2026902 3204732 2489884 2365043 3857126 2359811 2195756 2846973 2384002 2622989 2153715 2426286 1318528 2863266 2501811 1818214 2314767 2530009 3093338 2874153 2377663 2814899 2441289 2435856 2402039 3585023 2425675 2614944 3270768 1685951 2678018 2083206 2022570 2527705 2143130 2711697 2256252 1732096 2447247 1719763 2262893 2698636 1869005 2252961 2739995 2101719 2435550 2770356 2193094 2301710 2276567 2495258 1976437 1403327 1970460 3370076 2090045 2387319 2145210 1793416 3130121 2061907 2240519 1881446 2349090 2418932 2066101 2128973 3340744 2723597 2772702 2735393 2033004 1964236 2221539 2545184 2915409 2561024 2612865 2698170 1952806 1696133 2249457 3248909 3470945 2915829 2887396 2226880 1790042 2325467 2441004 1989078 2472283 3982953 2294569 2136399 4-PYRIDOXIC ACID (M-H) 4069 3064 3674 18664 22013 15391 15056 9105 10590 7804 5606 10789 4249 9521 2623 10493 7669 17473 9403 12328 9018 10039 14519 6793 10000 10707 4697 8857 12110 11068 9980 3428 2890 4941 16061 4935 4294 7621 14029 11542 5099 15042 16009 11347 6944 5722 7810 5932 6007 3978 6698 10192 9371 18665 6804 9585 14797 6406 16977 13778 4130 8893 9857 10123 7324 8136 9862 8422 13627 6161 6982 9349 6432 12180 11232 9739 3848 7554 5108 4100 14856 4337 13149 11448 3146 9662 10495 15656 12934 6725 6868 10687 6210 5536 1191 5604 7346 4460 7061 4314 10054 6171 6383 14604 13452 10171 17738 7763 6278 6810 10541 6117 18345 81458 6247 11427 10021 15307 11094 5497 6669 7341 7767 19204 14590 12374 12278 5725 6145 10066 9996 6542 7660 13613 12323 2616 8113 7433 14234 3262 6107 14162 6126 5400 4391 7876 5783 8389 10663 5119 4257 7644 14387 11286 13820 14554 15404 5936 6858 8703 9257 7738 5-AMINOPENTANOIC ACID (M-H) 27289 2885 143412 23212 79540 28568 3119 35580 1643 4754 31721 1353 21884 22847 29657 31381 30692 34854 28126 3886 2247 8462 100578 25790 23810 20578 1058 13366 5890 37615 1710 8257 88520 19785 16162 29811 72833 23874 39522 9136 28500 23067 5177 12622 30437 2498 61906 66244 5332 45839 18449 5877 32131 3932 26292 4395 31183 15812 10803 25485 50173 3699 20017 22159 73261 21829 32827 62524 23886 31637 30867 43280 44204 5419 7728 11973 22607 39343 28047 5-HYDROXYINDOLEACETIC ACID (M-H) 8532 14586 11040 13114 9397 14542 14719 13630 8310 10215 8069 12823 11239 13647 11646 14039 8870 8240 10766 11072 14025 14225 9812 10154 11509 13986 14378 15430 13522 12991 12698 12803 11138 6759 15311 21982 13153 11584 13316 19068 12134 9115 17601 16920 13294 11775 9690 7525 18244 14400 8122 20943 16779 13820 11613 9950 12975 10688 15579 11467 11364 15269 19600 11496 11853 14964 15019 10296 8434 5537 12560 11930 14321 11729 11298 13646 11244 10818 13802 12649 11578 16574 16647 12351 16404 11733 13450 11101 12886 12016 17184 9772 13263 20644 11719 12350 10619 12719 12142 11850 10605 9749 17521 10111 12661 11121 9359 25424 9027 9713 10931 11579 12380 14067 19664 12587 10663 11278 10171 17168 11648 9554 10472 14877 8156 11575 9606 11574 9217 11018 11226 7771 12091 13201 10371 9590 12593 16517 18988 10610 12886 11111 10027 13409 12509 10071 8525 10573 10824 16463 11859 14592 10321 11079 18870 14944 12072 9239 9246 8710 10351 13047 10879 8187 8929 8510 12633 7479 6907 4724 6574 8220 10411 8812 16735 11033 6999 9802 15204 11736 7161 11447 11971 9500 22176 10124 14730 14548 11277 10252 9640 16997 10658 10720 10265 9268 8983 15784 10248 8159 7561 13541 10523 6970 5-HYDROXY-L-TRYPTOPHAN (M-H) 12852 13610 12899 10795 10618 14941 11536 12587 12181 13100 13863 12120 12114 11937 11194 12071 8109 11540 9698 12484 14356 13864 14198 13413 12441 16529 15892 15877 12254 15148 12900 11884 14861 9645 15354 13072 14309 12252 13148 16972 10363 18116 13323 10111 10875 12346 11620 10598 12779 10674 10505 13450 14126 13004 14219 14422 12341 12892 11293 13276 10262 10610 13569 12007 13777 11570 11796 13551 10753 9888 13330 11878 16133 11049 10431 12910 11334 12307 13348 13924 14864 10953 13296 10057 10119 7218 13801 9003 13071 9726 11243 14329 11408 9223 9553 13758 11440 11041 10675 11284 13937 8966 14121 7409 9174 13456 9639 11587 11827 10780 8342 11101 9713 9721 13710 14150 13323 10054 11839 9589 12945 4876 10128 10115 11276 10931 9315 9097 10269 10990 9909 11054 9917 8666 15506 9638 15960 12572 10826 10896 16577 10467 10955 10212 13930 9253 10659 9731 13488 13307 9956 11008 11260 10730 11712 9920 12594 10550 8725 9811 10992 12962 10522 10213 10883 11091 10687 11583 11432 10826 10032 11379 11298 9069 10206 8335 11792 12287 13007 ACETAMINOPHEN GLUCURONIDE (M-H) 2935956 1543450 10349 30767 256314 586806 305578 1102653 84319 7768 66093 46294 655202 40945 60639 ACETYLGLYCINE (M-H) 13788 11432 15517 15492 16678 11287 43726 6017 39255 24894 6456 4720 1286 21634 4953 10518 14744 10148 15858 17439 16112 3394 2526 15580 7056 26377 3110 11213 16220 17953 18449 22444 24719 17231 36871 7300 7050 12122 7868 6517 23689 16007 29642 15279 13851 12860 1926 10796 5171 2679 15236 5023 ADIPIC ACID (M-H) 20670 21466 17709 13894 18049 12806 21916 27862 19171 19615 14176 20612 14259 16678 20361 13720 25012 18572 22024 23375 20257 19290 80424 17463 29509 17411 9383 17624 19170 17221 20676 18164 22949 25975 15543 23056 17517 14841 13150 16692 29845 16366 20434 16945 15728 14910 22974 24425 16666 12213 12890 18952 13801 17431 16229 30535 26025 16458 18646 19293 18431 21143 12815 13623 23467 21332 17939 13522 13933 16898 14680 15255 13132 10860 17427 15912 15922 12462 23449 10886 15388 22531 12322 13500 13921 13685 13658 14228 18300 29547 20399 17425 22841 14499 18032 12555 13539 15313 16906 17100 16073 15256 18063 13176 13709 26384 14735 15816 15733 15129 22904 16677 13929 18014 17131 15878 11804 8736 14285 15552 16729 18183 23870 18331 18000 13920 13951 12545 15641 20521 16087 19909 13787 13559 12316 16552 17655 11780 14146 15708 25170 19464 16626 19610 14175 19650 10270 18539 20088 13068 21875 14059 17332 ADP-GLUCOSE (M-H) 2486 2265 1648 4384 3369 7580 1877 2723 2862 2118 10953 2087 4578 3689 6138 2643 3085 2956 13282 8637 9893 1359 3023 1699 4436 2104 4543 1071 18484 3012 1321 2244 2015 2051 3326 1748 2863 1394 1251 3342 3678 1881 4070 2538 4335 3424 2326 2672 2570 1955 3175 4536 2063 1271 2487 1008 859 2734 896 5434 15133 2123 6115 2180 882 6010 6550 10631 2829 11391 6004 1397 4159 2041 12568 9943 2500 6372 4508 3701 6544 1408 2226 18522 1612 7161 6477 3130 4065 10062 3473 2114 4364 2842 10211 2067 2724 4060 5566 6442 2014 1029 1463 8959 3089 1024 12881 3742 14310 ARACHIDIC ACID (M-H) 5055 5818 6972 6659 10534 5667 6786 5682 10856 7007 5824 6424 7540 5849 11944 6237 3897 3946 10640 6576 5830 10796 11215 3667 3951 4824 4239 7584 8324 8882 6212 6523 9412 11830 6579 10238 11724 8429 7409 6436 4966 6516 6193 4737 3962 11422 10954 6163 5694 5001 4492 11186 5530 5368 4905 6082 5813 6171 5277 10899 4919 3272 8839 6053 6480 7135 5672 6264 4938 5869 6720 5797 5425 4730 11265 5195 4205 5205 7937 9895 3891 4844 6021 10992 5522 3819 6843 11599 7877 10482 9582 6404 5057 5342 7925 6418 7898 4166 3773 2944 5738 4333 4471 5340 5534 10790 6567 5913 5222 5784 3906 9903 4765 2301 5745 5448 3418 6564 4173 6322 6751 5459 6041 4821 10591 4158 3348 3907 5548 4790 3369 6437 3422 3546 4603 10680 2965 3760 4463 7678 5195 6584 5880 5087 4887 4647 8681 7496 7184 6296 4395 6853 5761 5043 5140 4498 5909 6368 6018 9873 6162 6500 5092 4575 4469 11500 10542 6148 4775 4853 4399 5711 5945 6233 4523 2844 5156 5462 12037 5518 8020 5883 5764 7037 9144 5401 4501 4502 10026 6122 4094 5939 7109 10134 4708 7247 6119 9505 ARACHIDONIC ACID (M-H) 398800 722440 438411 403703 422886 633770 547627 359318 245089 748507 348176 300590 386051 251770 222764 436011 266654 304497 365985 712402 213120 409810 194613 177788 233244 255676 245471 422691 327249 740963 859527 235170 344239 363044 291413 364412 272648 196814 951299 363582 208858 455268 442362 711221 432454 490006 263585 370756 430493 321376 339072 372253 394616 302740 313912 217295 471930 280439 292268 203469 243906 661003 343723 420256 309695 324375 406819 547558 510006 375676 266836 228623 366295 311231 465431 275457 352996 191758 459846 286686 354092 567073 325306 349648 347398 214671 202696 289794 214539 683697 227671 356034 309342 423960 303747 497928 402592 492982 334830 348884 216582 284691 258182 274987 324592 230702 216380 232141 222565 213179 322657 295945 298089 264511 333759 229905 226021 257744 325528 232388 215624 417928 283590 203400 458950 483226 471276 194575 257835 506630 190434 461804 342075 205089 336567 321431 237521 547583 245496 353679 370686 267173 176353 304598 468349 174750 381943 277970 457450 347271 321609 550598 416852 305699 505676 509549 233656 267105 226100 286730 416449 419498 495107 166459 199748 217524 115576 193461 255779 529397 295761 170840 206187 279348 241525 476885 410871 228458 221245 216802 501763 289569 406659 216503 218581 313086 209761 359127 247077 369239 254437 365940 499531 317446 380617 335904 236702 374780 252105 212517 445429 226237 233656 131394 368181 439968 470563 ASPIRIN (M-H) 10196 39778 5170 12431 2779 16108 6343 5488 22796 17309 17244 7975 4098 6645 3068 4839 10034 10380 11517 22962 14580 16803 13762 7607 1473 8910 3381 BEHENIC ACID (M-H) 1270 2231 4013 2292 2939 1473 1732 3077 2517 2390 2668 2325 1776 3142 2182 1605 3174 2461 1730 3119 3247 1793 1348 2176 2146 1853 2310 3140 3557 2057 3172 3376 1829 1664 1838 1936 2231 2286 3093 3270 2314 2248 1356 3170 1819 1514 2113 2443 2320 2957 1361 1894 3517 1805 1867 1867 1662 1915 1585 1511 3073 1842 1573 3314 1426 1927 3254 1596 1288 2064 3241 2407 2952 2755 2043 1442 2020 2195 1731 2278 2338 968 1669 1382 2080 6921 2958 2154 1908 1887 2977 2088 1840 1897 1121 1943 1987 1926 1867 2050 1736 3050 1596 1239 1613 1830 1100 1825 1734 2972 1839 2075 1722 2400 1429 2446 1636 2615 2036 1401 2003 1972 1594 2251 1945 2107 2662 1392 2126 2741 1670 2933 2395 1748 1811 1817 1302 2002 1890 1907 1944 1980 1990 2407 2986 2391 2643 2935 2503 1848 1728 2680 2072 2722 2916 1725 2042 BILIVERDIN (M-H) 5068 2528 2997 24147 1762 4225 3101 3245 3138 5961 3111 19551 2037 7825 3418 5092 31069 6473 5462 17797 2918 4534 1000 3128 3814 29097 5829 30773 2468 4331 4466 3386 5341 3221 2125 3805 2716 5278 6401 3149 4408 2736 49102 3492 5186 6298 4099 8171 5242 4799 2640 5488 3255 2994 3028 6992 4828 6908 3041 2472 6829 5614 35228 41543 2399 4073 2922 4708 2696 3038 5801 5855 57446 5603 33158 4127 2051 26267 5133 3992 5250 3596 25228 8091 1814 2803 2106 2876 32429 18354 4628 7020 6064 3491 4111 7852 2470 4207 3102 3100 56911 9072 53799 2587 2991 3354 5803 5628 32999 4909 4854 4346 3748 4034 3200 25462 2949 6750 43870 2339 4082 3005 3712 6218 1984 4704 3221 3181 1374 4318 6812 8252 5102 3393 4942 58080 3448 39753 4888 4411 5266 31641 4826 4017 8952 3683 2618 2567 4490 39578 3507 3874 6106 5416 5549 5379 3320 5122 3309 4350 5009 4818 3441 4589 1726 5521 6562 2556 2364 2201 3946 64042 3165 4897 3102 7747 5312 2964 5070 2861 8019 2857 5351 4818 2879 3527 2711 4238 4446 6575 19161 6621 4265 3654 2376 4131 2771 4211 7039 3088 7582 CIS-ZEATIN (M+Cl) 87714 94057 99272 99858 85507 103043 103356 99441 104538 102000 100512 89782 100307 101279 100308 103440 103035 90595 88938 101239 85811 99313 99077 99463 101053 96835 87950 97647 93085 96165 101991 96620 96396 102448 103031 94710 101345 100690 88774 101692 101738 101961 98654 83441 92114 84634 99562 101083 100426 91524 97244 96517 102601 91332 105047 98942 88028 107963 96560 102278 101846 102885 94176 86678 93402 100358 95452 94915 100469 100263 103798 89996 87724 91910 98650 94282 91455 99470 85490 100687 103966 101542 101716 91276 101889 104007 102267 103714 99800 88520 91818 96190 101912 106720 101779 104476 102614 105340 99994 91644 103002 94663 88889 92636 95551 89783 101912 91119 99982 108504 91646 98229 112106 102825 89754 92820 104999 91685 93959 95641 90905 93870 104390 97691 100048 84781 92126 101091 100691 105188 101743 95901 94892 96600 102268 100812 97712 90187 101291 97274 90203 71979 96803 97880 101629 103307 95260 92862 100430 98023 97766 95291 92950 99769 92818 96252 95789 92790 103927 88362 96146 92410 91860 102420 102706 100706 105051 104878 98640 97848 92056 105260 103211 104765 94620 94900 107202 100286 87069 106892 100282 103148 92276 95052 102729 98954 103341 98475 101613 100725 88130 94690 93767 93669 98532 102055 102569 90992 95551 90979 103002 94516 88745 98109 100998 100378 91122 CIS-ZEATIN (M-H) 100181 102491 109886 107399 97409 109993 106118 104266 106556 111389 111880 102813 106241 109903 103839 108862 110556 105291 100959 105024 100381 100442 105428 108947 104747 108800 97821 100994 104199 102187 109566 108984 107967 104248 111848 98815 108876 110337 102887 112537 102033 113997 106148 98653 100565 96479 105212 111711 104132 99545 106960 98182 108496 103405 106491 107158 101511 111589 102821 105625 108750 118512 104803 103314 103116 104312 100999 106204 108570 103640 103740 98291 101503 106986 105905 105930 99497 98330 104128 105300 116738 100463 109699 100150 112825 106652 110341 105981 106773 101102 110691 103810 105152 104798 107708 113798 108215 118704 113563 100454 105664 104317 102774 99708 102467 106924 104004 103295 108186 115013 104707 107246 127034 108597 99524 101639 112162 105946 100011 105539 106948 107832 109546 109492 104699 96342 96819 102098 110414 109053 110808 100951 108847 110420 103346 106476 101810 108649 104494 110784 100407 86803 104519 114025 105442 111976 102748 103809 105076 110410 112965 109016 105783 111450 103250 108704 103181 107293 106041 101417 101592 106541 100938 111485 104107 107120 109042 108929 103824 108463 100753 109604 113910 109892 102259 111583 111267 104393 103021 114428 113163 110195 102931 109245 117095 107045 112469 101024 110593 104045 100428 100911 103260 97518 107537 104730 110541 98491 106099 104087 111341 106402 95921 105488 101361 110674 99422 CITRAMALIC ACID (M-H) 63926 129006 57693 184940 103971 116491 50654 122011 31019 129831 128293 34589 107007 80429 100683 71183 81281 152672 20036 10990 73290 71808 92299 54944 45540 54098 34206 79911 74388 106467 64753 81921 77703 63686 111604 276305 102190 93500 101907 29247 112487 113442 44106 37250 73506 90628 137591 71198 107472 110946 150556 96662 31797 194908 52987 44561 62397 171997 93892 119830 78577 175618 54369 116943 113407 179407 79656 161847 65028 64104 206607 182102 119886 49885 110082 112903 69701 80365 176312 128646 93507 124099 85774 87615 132302 161565 50198 53320 50438 89407 74047 179002 53934 146721 259808 172954 43528 103576 34104 47618 40084 39015 47370 29280 43020 32053 45627 140071 86221 84405 56815 106267 56426 3665 2329 132497 135834 57132 38360 39721 30896 111633 102627 101918 72949 109303 45547 105798 75917 113678 41180 81680 59959 35757 134830 54910 113309 122591 125495 125438 118102 218180 119924 123537 69165 192224 167449 73152 153386 55195 200861 83670 96776 63013 164343 32561 55468 139849 74249 112973 67221 38310 236914 27488 125344 95138 216494 72184 56250 54467 20204 75115 50134 131536 68965 4041 89355 48386 31451 77711 184244 93200 49203 104823 41534 180988 45527 131444 33167 CITRIC ACID (M-H) 83461 125144 495356 35594 195504 37661 53486 46835 124092 76855 29068 62353 66652 75882 75037 58718 59219 45482 91401 92781 53855 22390 34651 17929 25656 52036 87341 54018 79463 67744 32889 357798 25049 22716 18761 73208 24205 77666 12233 44680 42757 37546 49131 155162 147336 42425 30145 33461 150372 133965 59839 100392 106282 1785 44787 195651 21403 47312 73366 105904 11654 25798 106996 39053 61777 49986 295289 66895 98470 41682 111028 100103 29765 63544 52220 43605 80844 97336 103348 53480 63175 12430 44281 27129 45039 44097 99221 1844 43747 41957 49298 23297 33714 13625 45812 35809 46405 258665 51851 132814 347131 44648 88682 4356 103268 38589 54651 33627 81665 95155 87533 56683 216918 13726 15846 52726 45096 77318 70219 118759 18965 125334 131022 230848 62583 32911 40077 157632 38865 116882 124099 70108 12777 77648 118723 31292 148886 37260 68681 60497 47324 90558 66986 121234 249892 70628 29029 71492 173811 107229 119094 19716 88951 103943 29336 118617 143873 140000 74054 32536 47688 37854 84950 81165 402037 21045 91774 10442 18325 87123 62450 46320 8273 57773 23948 77091 23297 60073 74025 11960 287109 258042 106725 41739 131307 76782 24183 14705 43661 159007 3777 83949 64994 26098 73300 33167 211247 CORTISONE (M+Cl) 7940 11635 7916 9061 9663 8082 8161 8089 11462 11049 11106 9082 8116 14548 9983 10788 19445 12898 14558 14394 9830 11455 13093 10912 14371 11671 14401 15187 10432 10414 11518 11823 7394 9276 7124 8267 15942 10211 8623 8905 12363 8395 12365 8716 8365 16276 5310 13432 15155 5456 9572 15507 14633 4511 5684 11690 8329 7458 6274 11922 12955 7117 7858 15039 11909 16647 12858 12302 5499 10928 7773 11579 16122 8282 18449 16675 10081 12844 12209 8000 8702 11025 14486 14279 13337 10829 7272 17882 10610 10121 12849 6966 11285 13054 11678 9869 11337 9446 5376 13395 12291 10954 9751 15258 9398 15090 10120 13305 11497 15815 6860 10913 12022 13669 13278 10725 13894 937 10937 13051 13298 9801 15368 8052 12178 4356 14615 10209 13309 6667 14922 13176 9946 9654 11949 10091 14747 10707 20452 13957 12418 8840 8696 10770 12854 19603 9055 6581 9060 6263 8921 7339 11645 8282 10225 8586 11711 8928 6324 9243 10331 8840 6525 8779 10356 10743 12340 11539 10207 10417 13533 7548 14585 4779 13653 8308 10684 10355 8766 11891 12386 9424 17238 7524 13119 13374 11114 5460 8826 13026 7048 6410 6494 6618 10620 12270 12686 9938 3613 10590 10558 14679 7924 12784 6349 6442 DEOXYCHOLIC ACID (2M-H) 3886 5054 6245 3490 4619 83363 3324 3873 15706 2283 21578 2498 2055 1680 929 22937 3735 3099 13369 5618 2766 3769 4205 2177 10415 20762 2269 6177 1418 1557 8299 26099 1775 931 1685 8351 29650 6384 1741 6065 7712 32463 9727 6899 3525 5166 2121 4238 4798 2034 3198 2239 6235 48306 6144 19958 8343 3616 1452 6581 3890 10552 7789 3317 18355 1439 1755 4392 7897 18065 2043 4937 3601 6385 7976 16981 7908 5889 7560 5661 7323 4363 36437 9828 12518 1148 3646 1166 7563 5750 5667 1832 348891 5881 4199 4574 69368 18162 3657 2401 9064 4757 DEOXYCHOLIC ACID (M+Cl) 17534 4594 43079 11806 12025 12586 6073 19662 42436 30229 19118 39821 27351 54559 29863 17859 24611 33648 11605 21980 8874 19545 8372 15989 14131 52891 25149 37513 29549 37562 29643 22954 32409 21116 22076 3656 29680 38448 52926 18714 20914 41678 18330 12073 26027 60161 3497 131408 16885 17035 17174 4988 57150 54423 23227 10285 36902 12833 64059 13856 20877 108006 19964 21446 18472 25741 20505 31465 4324 24615 16888 85840 21009 17051 42796 60686 42505 3027 34963 19034 14851 120408 63072 50059 17129 33535 68134 29876 53449 14708 10773 8042 65941 25380 10252 35296 28573 11138 48451 18245 8575 4503 47562 96361 18173 37417 9612 31450 13833 16703 43993 24397 25733 12954 57137 61796 9418 7934 14992 34600 12505 53717 23587 12407 8860 7444 28529 12287 153288 32255 51299 11379 29619 30018 16461 19122 16287 9339 14688 9094 30647 23675 30132 7309 22491 2845 30641 13238 40642 10776 44940 58954 21839 19015 28656 48084 31746 19180 370947 21525 28492 17517 68924 148684 10007 25023 9389 19229 27882 71477 48826 60290 7761 41297 63873 9431 12757 22949 13947 35318 50111 22506 16398 25393 3431 25756 136893 162346 19232 35066 16962 21342 15620 8656 61035 42988 44637 5881 DEOXYCHOLIC ACID (M-H) 50738 16881 157807 36209 35279 44268 73322 179636 10703 64512 160696 38280 225513 124190 46177 94080 130295 39670 73010 23406 72005 27170 56746 46950 210437 86516 134094 114043 113798 92231 71236 123931 23238 53103 13283 116615 19354 202701 20626 76053 159063 34077 47980 102059 260143 419955 51700 47591 212675 177774 88554 30260 90079 30657 260786 42609 52083 468259 54370 65755 66622 99142 61299 117638 14963 25583 12380 56735 359973 21123 56171 179058 247185 156057 116834 73525 38876 517970 261328 215525 53801 131473 192807 113342 170740 55151 26318 16866 275967 101091 36162 156565 109481 41015 185623 61221 25536 184396 404004 63420 139067 30469 89760 23376 47752 161074 92164 100406 34984 243332 257573 12836 26012 127809 33761 209226 91262 20543 99262 39575 672758 16254 195910 39841 108644 110927 56254 78612 43215 26572 49680 10666 73866 80395 125390 11220 85039 126055 36108 11756 167039 37522 59424 229473 75524 69991 110744 190602 197092 187097 566869 79305 11344 24434 317700 10681 22182 92463 28219 71872 95621 189700 204099 254494 22363 91528 150733 28303 54168 45951 115515 144778 216030 54832 59034 96741 46916 334980 395774 71254 139069 69942 74518 64132 30969 130955 158828 169216 11742 DEOXYURIDINE (M+Cl) 17914 12604 17100 29714 7681 19616 14380 10639 14414 19874 12364 21278 15692 16457 19367 18103 12115 13016 19188 15032 12796 12454 12273 13078 15706 23213 26198 27424 15180 13581 14526 10597 16834 24050 15330 16500 11685 7974 16915 15409 14127 17210 40829 20701 18142 21623 17127 20531 18678 8687 26108 18598 16108 21970 16829 22976 14270 25045 14658 19801 20849 31174 22374 34752 17716 19407 7266 18009 18532 18987 22125 19657 25582 8674 36275 13020 12139 13224 22655 14943 18310 20030 27213 22415 17848 15106 18522 20136 20557 25429 17638 20203 12711 18127 21816 20704 15682 11493 21067 14293 11067 19663 19141 26419 11296 13331 13630 10265 27705 17135 8087 15233 15412 17648 26112 14537 14390 9450 12779 19483 20769 14355 1383 14078 16752 13699 13767 11338 13787 10508 8880 15096 12662 23688 10817 16488 12304 14439 19620 5287 16988 15641 12951 13891 12585 22325 15113 11824 14987 10869 8178 12441 13491 12654 12528 24357 18813 11448 12529 9187 6008 10083 23243 12064 9325 11134 8372 12554 8198 5321 15612 8073 12393 10508 14961 10128 7594 15181 16378 14612 10819 6979 10383 11095 9823 30529 10760 12897 17760 14535 10792 10511 24706 15274 15521 16099 21701 11563 28130 12361 8914 11270 29243 8909 8058 D-GLUCOSE (M+Cl) 1094472 83736 591781 85173 80303 198574 235875 127767 81302 88974 175507 70264 133812 152751 170011 350783 241252 189869 128923 193293 134131 33267 483741 477337 175646 666362 187545 97855 435046 420304 77911 155078 187151 132161 166651 55477 122253 284652 358231 38755 95725 215856 591361 395938 178935 207160 266460 237117 230865 51675 175515 165416 54689 139939 138191 143806 681684 114766 207690 369866 663425 246915 837453 134604 331276 90858 123706 120985 132169 88915 126586 136374 150674 111968 174969 132836 129724 311292 173013 316427 317358 91162 291190 195856 139048 770163 216279 259002 583135 161099 185247 102504 523017 121804 144717 85949 166132 145985 606072 75271 164141 218230 104925 329113 179714 308299 137704 198658 153294 777358 108862 34978 125198 813988 413770 63776 148109 108653 277317 56934 22543 26345 385268 1151364 293519 30912 179022 DOCOSAHEXAENOIC ACID (M-H) 232086 357789 310051 203964 285282 477423 426440 226448 136090 377216 204614 157585 210986 221460 177165 288227 195291 186965 291057 412339 102438 269178 117698 95441 180681 211465 165429 213488 135625 530248 599271 116479 169415 181598 161621 154377 185279 121590 522465 294921 162603 186298 422433 421461 317363 235568 184268 165023 224753 253521 210831 139008 201412 177541 174064 135188 191882 199490 187387 82804 112169 347390 214949 315394 167920 190025 242805 289918 397093 181225 164619 87080 210637 198374 284495 158045 220852 95589 268498 155115 189638 398666 165411 176947 183544 112229 130089 151085 97874 472494 129083 248507 168840 197150 180841 203459 250138 278469 160699 191277 153557 124236 157008 132681 157311 189170 98182 124405 116650 83159 244169 222870 178885 245351 176437 123442 156834 146445 185785 128958 133718 227292 130555 131461 240691 253546 280421 111471 160450 296272 88165 436189 196439 136691 158232 200518 143626 242562 152101 201432 204852 153826 92233 188034 270005 96185 334856 195228 337011 214425 203141 455782 255876 179553 257631 248232 88253 148766 124119 177687 223370 243033 524125 113201 100395 132015 53841 150212 134816 275579 157704 83823 125669 126862 142769 394053 255433 139810 123274 102632 312684 185311 289681 169461 101349 165748 122582 144224 155098 195593 175392 178039 226914 117867 190894 196450 88127 225415 124218 112815 221103 132732 139928 86692 201723 264070 319501 DODECANOIC ACID (M-H) 3479 25157 9134 3563 11098 12975 6778 7101 2476 13736 5264 4954 4971 4534 9804 9775 2797 3714 4233 30595 5096 6515 7303 4259 3434 4404 7209 5943 3180 11520 14307 5485 5304 10174 6232 6665 7550 4854 22550 12749 7153 4725 9506 17944 12974 6841 10702 6533 6360 21093 18368 4938 18532 35157 7370 3234 11493 6362 13529 3554 6656 14043 6922 8352 2742 10280 8040 6226 9525 5442 6209 9510 11178 10251 4857 2643 8440 5218 6287 11358 5441 4174 6628 5823 4621 5941 4964 8254 3478 12692 4524 5429 12014 8648 5528 10175 4981 5908 8094 8830 8502 3781 3984 14284 5041 3492 3508 9159 8909 5072 10564 13332 4941 7888 4585 10071 4213 2124 5720 3209 5566 14876 6459 12491 3080 5719 8948 4760 21693 4120 3262 5042 6328 6201 10498 4836 2461 3171 8501 4519 16485 14182 6645 7417 9440 3838 11078 8610 14541 17876 7905 11560 4864 4912 4611 4811 5528 5801 2701 2255 2521 1860 10655 10220 11481 5158 3904 3031 10394 6524 6600 16552 5169 1862 3948 12658 5556 6914 15686 4935 4327 10644 4592 5812 38121 6443 3065 10595 4484 8879 8531 9075 3772 8223 4642 6300 6325 10941 5356 DUMP (M-H) 30551 5160 36095 13525 38275 7189 10109 28427 19697 12743 22910 31906 23457 28514 28029 14788 32076 32561 18754 24481 7176 21320 31340 29457 29771 30563 31364 20099 4118 24483 26642 32984 25490 29607 45683 32648 32371 38838 37295 20072 21534 17853 12103 7739 19295 23279 10950 40387 22229 19687 23041 20139 12864 3275 2132 27619 12976 27383 12534 29407 22053 12581 9658 25079 11690 24957 6048 35352 14932 18152 23676 29149 14435 25916 18863 10445 11231 21747 26551 30370 23652 24856 12156 8124 13467 4962 1691 24146 9480 4645 15032 26284 19513 27087 42574 25810 9337 19154 29864 26417 21126 31447 26564 2865 6247 17859 21636 9024 28725 9067 26187 38314 25011 25445 10490 8987 12445 16309 2017 8163 25557 30000 31999 24868 37049 25328 20967 5728 25574 17404 32313 29328 24595 5394 21601 25419 10440 24318 13936 35571 21146 33314 6204 8057 25083 42812 24877 21468 4521 18658 3448 5960 19159 16713 22107 13313 6418 18230 6714 19409 24050 14794 28600 19407 15434 17939 19736 2385 26618 21367 16111 17684 22626 28853 26509 24569 19500 28966 20736 5131 28239 21722 24149 14245 24898 15260 6336 6869 16354 26688 15039 22106 23208 33157 31314 22018 17874 2950 16362 13620 24607 17492 35259 15584 33578 EICOSENOIC ACID (M-H) 37339 86032 35706 56492 46770 118747 69106 57233 26568 122414 44380 72173 35677 37164 30017 117109 39740 29782 34983 118976 25000 55104 72931 77251 29888 31291 33023 16824 20085 67811 86236 37320 37350 89642 86943 38538 89189 81400 113064 89683 33829 47843 46310 62404 47682 68825 85652 87898 35702 37803 61067 52222 97395 41829 44799 11536 35965 38927 28927 18359 21713 98538 48253 64268 26661 42474 53712 60148 85849 45176 27708 12177 39572 28855 70624 36055 24695 22770 63236 92712 23790 47004 23054 41639 91082 25262 32590 34822 64331 81192 32012 42200 70974 49289 76123 57129 39101 34727 25767 55050 31755 49377 35113 15394 25182 40257 32277 20891 40964 15111 35480 84971 42221 24095 31877 27107 48684 45336 83680 17997 12390 42050 20201 23256 53734 39437 86281 23447 34427 42283 15171 100203 45822 24612 36849 37582 24879 64106 40574 31737 58912 37935 78804 37509 61368 31588 27444 23226 66101 46421 52196 80433 60360 49174 47014 56248 25014 26702 35152 25995 46455 52497 57575 19141 26742 24871 11834 23045 28852 39285 27585 15717 18929 44253 92678 41211 65044 36128 16872 22670 61715 18844 50720 26757 34102 28777 16554 35628 20538 67383 31923 41836 30996 84074 24415 17605 7404 93224 21326 22077 57384 45736 72188 15036 50080 59384 64711 ERUCIC ACID (M-H) 3257 2822 3953 2784 4922 3350 3765 1919 5863 3006 3360 1855 3536 2678 5348 3046 2432 5294 2261 3351 4947 5093 1778 2772 2839 3302 4022 2382 2499 5359 5228 2741 4866 5164 3645 3422 2059 2197 2578 4087 5109 5441 2899 2851 2888 2387 5287 2246 2497 1435 2471 2199 2008 4685 3573 2540 2147 3852 3760 2682 1912 3108 4394 2067 1892 3322 5528 2164 2909 1840 5327 1875 1836 2282 5160 4048 2026 3098 5192 3813 4800 3135 2949 1680 1792 2759 2148 3105 2990 2142 1612 3004 1878 2977 5290 3308 2051 2974 3275 4955 2008 1160 2615 1611 1990 2767 3400 2157 2212 2830 1371 5213 3143 3105 2898 2451 1615 5636 3413 2662 4952 2293 3193 3944 1609 3330 5865 2876 5045 2645 3340 3422 2158 2023 2401 2715 1826 2126 2256 1849 2233 2184 2564 1914 2418 5771 3269 4833 888 1892 3362 2181 3006 2287 2401 2284 2111 2011 4776 1790 3072 2618 4292 1503 1608 4902 1600 2883 2962 4422 1036 2690 GLUTARIC ACID (M-H) 15666 32737 21193 15994 12426 20115 24810 22057 26035 17539 27763 7263 16088 13020 21895 54517 11967 13750 25036 25631 34050 13731 30999 14525 23398 22880 22668 43534 15925 9001 25392 26181 21253 26980 4689 21824 16691 31657 21116 25839 22075 7831 44186 16635 13133 22519 121940 32518 44104 15859 28159 44490 19524 23376 23644 26926 16067 32131 27936 19861 17606 22450 15425 37761 21467 17693 26909 27612 58427 51879 17267 29450 38899 13996 18752 19869 6262 20714 43548 27601 19549 19392 35191 16725 15650 24953 34489 HEPTADECANOIC ACID (M-H) 10437 22982 10955 11197 10252 23534 16691 14980 19810 29861 15146 12059 21129 5585 20936 22251 17873 10354 11136 26103 7925 11164 16249 17145 7145 8874 12102 7354 9324 22259 19785 18509 5628 19055 16069 8345 17214 23222 35281 20554 25027 9066 8561 28761 11495 19544 21161 18607 27818 10831 8882 6744 20780 16725 8184 19261 12718 20111 13574 10182 10518 21476 10373 18311 18322 7112 26224 8380 21146 30637 28719 18322 17274 10835 12514 8404 13813 23598 17824 13249 11241 11326 18981 18530 11308 6207 17501 13327 27603 10603 15660 20293 25992 19510 21480 8932 13575 9280 20216 28283 8570 12768 7200 9980 5491 5409 5790 18043 10302 12949 24818 18211 8581 8745 7795 6852 11690 21256 7513 4753 18586 5305 4606 23616 10645 36487 11420 11266 13629 10281 22797 14379 10207 13277 6015 11588 22319 13111 6087 12581 7678 15677 10034 9876 7122 9365 6733 37783 11661 19334 25035 10273 16220 24661 20650 8888 6482 22100 9344 17855 7302 25994 7447 17870 13339 10292 12638 11018 23762 5552 3882 6290 13261 20431 13303 27422 13442 8002 6429 20432 7048 20862 13477 6244 18522 12988 13456 10988 22867 4664 14579 12179 17499 14235 9751 6360 22983 7422 5342 7806 6831 17480 9410 9146 16756 15658 HIPPURIC ACID (M-H) 255837 58064 274853 302903 96959 1024963 166998 1104694 631222 135749 1638029 178615 444455 142498 202310 456808 788718 275443 112168 491861 1028181 355683 128120 378749 936686 1517191 635587 497098 328060 312523 511606 634065 124176 233082 716183 463240 1812418 319217 2466194 76214 255178 945655 160671 144166 793732 777478 628996 490922 410428 3398053 410398 968678 178919 591315 316395 372892 71219 1192628 614197 329496 732756 153872 153516 650126 438502 1119482 530927 709359 343111 486238 348011 3258352 770788 971764 3913917 3165260 900851 402578 491362 385671 403409 262980 245862 416826 980189 702727 2884462 223951 742839 761535 338255 918097 152359 6678969 407453 209823 577649 48240 759453 230187 417377 300296 190455 315976 435137 150507 319090 60590 931447 604289 683554 215128 610505 421523 358782 405236 252909 428029 5280923 439698 902936 244427 128396 412781 762296 682666 350400 47537 348880 1769448 1221724 134710 232252 110007 571351 422742 300770 771284 176211 309514 200833 260587 164980 456237 444205 80193 314635 51689 371139 104348 131677 802258 54522 538604 484523 366281 132536 80729 74705 557024 547403 628727 282467 247017 207337 474179 708974 5619331 122381 44070 303098 157685 165013 438792 405791 169912 73493 119420 377405 79690 326506 156041 188542 449647 217273 319373 258855 668065 234360 568642 370894 729322 376210 591282 154290 640796 649232 587145 2123930 134816 728157 307915 273052 332266 HYDROXYPHENYLLACTIC ACID (M-H) 103801 195988 116598 140335 85023 122401 209694 131977 130842 114054 124562 142301 134912 191696 171092 275978 57240 120445 89573 206800 114753 215514 227196 135414 174681 157505 161155 208532 155083 146086 141979 101301 136454 215008 133423 137203 221144 177533 108108 115972 163218 170376 120909 169880 185453 127772 246992 165984 130380 159886 146143 220878 145680 204160 149024 189513 132170 123101 170841 140723 132295 137352 107340 127718 225962 162376 244673 144419 166669 133346 223015 153947 97374 133773 148816 187904 103125 88249 94543 158966 170863 166053 98525 147282 161606 142394 287854 114859 144644 143557 96697 109677 120431 107725 166790 232478 123465 117687 235860 190166 191903 192402 123336 145884 208844 100092 141007 166488 167566 160425 162973 81352 230346 162254 165414 149897 118519 130842 134396 121993 99686 113982 106816 138343 130990 125385 116648 101401 114823 233673 111825 168357 120284 97515 101640 100271 191486 95558 121363 165435 124192 141191 116058 127088 107716 160061 144185 66718 141467 118485 111348 80391 123817 118674 116095 132246 216110 162749 170982 135460 152406 142545 128661 106195 108239 118893 188575 110563 169430 147459 86634 101555 130472 115706 74804 176064 123693 85963 116696 177917 131294 122666 226540 119041 97797 96785 174185 171769 87901 210559 119311 117074 127266 145110 218828 160592 156735 154333 132670 103796 104916 115515 160221 83613 200540 124928 136253 HYODEOXYCHOLIC ACID (M-H) 804617 165345 8569 1527644 33497 128626 66901 66513 1187334 305699 1909445 419598 1559257 1689798 83649 211030 1168471 522104 185554 328066 178489 510149 188792 336463 234620 37778 2787988 533362 553478 244356 204123 527068 37271 329565 256346 1756878 370367 382881 185771 175696 310244 124629 259662 1630995 261657 140575 439817 306099 1795140 32421 184437 226312 184013 533845 291356 62244 344829 107355 291759 1106435 159936 257971 223884 5442684 1991854 216427 610345 37875 173803 260171 128353 508419 148627 363852 305652 2181427 232205 1264530 2200769 156744 224606 286805 419384 432788 149358 434968 366072 447633 573589 799155 176305 1907666 394424 111852 322487 1503327 272884 220440 211988 1572600 1535903 13676 596929 498411 844847 581323 415116 570958 552330 156799 127862 272258 117826 76652 418906 452339 488048 116430 363532 209462 263903 38242 1348960 31731 263345 255931 265099 1483131 16283 35942 176294 275624 592661 108732 191355 272686 1512976 317233 189337 124520 190710 103656 295303 1114890 317769 171639 309186 1535274 381196 17853 129292 231025 164154 62281 284474 289812 401999 1502384 331109 586246 581123 160714 238536 140652 211206 157983 1410480 606436 65466 151183 183515 550371 157491 243167 146434 785809 448506 1640048 161324 46658 182972 1825474 230726 173844 433803 1800102 1630921 333218 23032 413091 71024 29198 196186 207226 215543 293676 455830 232388 503094 159898 249993 750647 208149 47801 308274 3021259 268450 HYPOXANTHINE (M-H) 135841 175550 203807 53527 225062 140033 92967 71519 67438 115499 97689 183121 122986 73452 112358 116751 83046 107056 201973 117080 138508 70966 58112 85803 177440 134378 160236 150624 171150 124757 135240 106966 180625 96594 244120 127302 120239 66712 265496 148487 101953 92996 57378 207514 200970 168445 59283 216291 50701 68025 110216 160729 77522 134001 81373 85345 186454 149323 18580 79242 167687 120265 59507 104448 14783 166314 27636 260579 110757 98501 128435 103584 14823 54187 192220 85503 96714 82394 129908 80768 154491 118662 70738 31707 74301 111080 105530 128918 63621 21124 85641 127906 101806 75623 90006 143843 161520 154012 228137 25477 78763 385097 153832 13571 11220 230180 57601 58832 85185 194473 79224 150217 88674 119318 198579 15469 51883 101823 113918 24363 102241 127969 99494 107789 119782 139595 93137 99002 23736 404267 57695 179592 266360 97222 64396 154409 113604 92030 108378 108871 99458 146213 150222 84191 171721 77942 185181 94141 87976 260416 164889 75062 78533 164299 161082 112764 18870 95786 88172 78389 97193 87438 118524 367606 113129 62096 81913 78283 108719 99281 382219 52984 434871 85880 101402 105208 53398 96044 205538 104525 90323 106312 79790 123689 41257 79396 62790 43444 545540 109424 286427 533368 442308 48833 170389 109886 117264 82720 88084 60778 13895 103921 136207 31961 132103 95828 100027 INOSINE (M+Cl) 21201 21434 7302 8796 3348 30403 8576 30323 15278 6822 15408 9474 13018 34328 57536 5058 16796 29980 34796 23127 15403 207732 43106 15583 17499 14357 26468 15528 16126 13348 19360 8437 14003 4820 23469 49878 18672 7215 31360 17797 5101 27437 9167 9604 19363 21282 22329 49134 13324 22256 21784 12041 22054 24955 12933 18857 6221 17138 26310 17846 10656 13302 23532 6186 40928 16944 18691 15080 27833 16458 19828 14220 15175 24950 24532 15823 5934 13341 24263 14928 43327 17233 30843 33696 41260 24015 20356 25358 17147 11981 1699 18113 49597 46022 4818 34098 23835 29695 52461 88325 58280 21902 27363 104789 24554 17781 143376 28098 41490 32619 55750 30441 27409 21816 20602 18483 22064 18130 26256 15979 12051 32054 33638 17529 26046 42119 35695 16898 36392 16585 26622 11839 26049 16763 22011 15615 12081 18688 22922 23524 28483 74536 19998 21283 23861 19644 17362 20817 15966 107583 70754 33911 18843 34843 37102 40478 61332 15270 12727 32626 103221 24653 46183 12182 167203 52718 10077 25453 48041 21243 10968 29515 29528 14783 31673 19254 11794 22379 153300 29658 20464 8690 10567 19791 8203 17513 18760 31388 7033 105503 19169 27255 64719 8981 54551 39549 18479 6464 91782 190604 INOSINE (M-H) 55216 68467 36779 27635 29769 70974 30964 99773 43023 49807 38004 39932 45323 40404 96242 59024 30180 41252 77514 70795 57173 40382 198024 89156 47873 65934 36313 68338 37222 56941 57110 57209 45338 37102 22654 68628 86775 23428 13932 25009 85946 39923 14532 78646 39194 40234 9941 46097 66069 54831 103823 64171 67146 46916 34076 37595 53411 68815 35095 59740 16286 65821 66429 49130 42886 95910 68207 45248 111480 45497 50891 43007 72319 45578 101573 41909 38307 65023 60434 51053 23864 74153 65985 44866 92647 50511 20615 81890 99968 107516 66039 63905 88913 53187 50973 28420 64577 234947 293577 26843 95515 88777 75195 131064 219178 102909 70340 67268 143798 92047 47980 195596 81833 123499 88061 136523 140139 67538 83603 68067 45498 67717 60621 76034 45680 33709 81135 84856 60311 92280 118005 137162 71462 185999 65825 44051 60131 67978 52838 55102 40958 76301 63305 57818 120190 102474 198624 56669 59792 73827 56752 48729 49863 44040 294200 187752 90218 86130 90912 88716 98928 95476 46821 30653 92301 271229 59424 87543 33078 507018 208719 63235 71530 240650 74075 29174 84948 90063 31880 51474 89172 55907 43957 64047 531531 85702 53300 27345 37856 53997 27561 60789 46792 65049 99393 44001 308426 67510 69682 171294 55370 175830 116665 53479 26299 246550 503802 ISOCITRIC ACID (M-H) 40412 44031 103526 53918 12013 40774 40894 58823 61990 32335 34499 92356 55649 8200 54130 39694 94502 25859 117401 27359 28514 24863 53719 51434 47147 36938 45513 46365 32485 64142 49548 42720 49993 70154 59648 29231 34941 77776 56233 33160 24229 44794 83855 67033 5348 60402 85086 23898 62767 97498 39589 98452 72700 36259 29648 72037 51627 47367 65124 63749 70810 61845 77603 71020 53191 57951 54557 3712 40430 74805 23047 105949 65374 45966 7992 52204 34087 49830 37224 58175 22212 45972 38557 37366 68017 53826 79931 74982 44638 41689 43733 51547 33514 58377 85860 88551 53720 88960 36686 28855 37198 45888 65541 23494 54062 70934 101796 55575 33761 30705 63791 48869 49587 55132 38570 23479 22286 83272 75551 33374 29920 50300 101542 51243 70886 63855 55593 26011 49979 91558 36561 90316 45660 71076 60125 20692 53528 55788 65096 45413 23650 38867 86383 32201 40303 71667 67572 17940 32984 47315 9430 71193 85765 39896 42543 51921 53662 97098 33398 14773 47530 50771 33303 59914 92713 100772 76174 38846 38570 99804 83313 54970 15651 46454 56392 56222 49558 20210 35615 105403 40406 110861 KETOLEUCINE (M-H) 2329241 3286488 3535077 4719416 3333114 4246841 4879870 3617661 2389977 6265070 2440837 2820466 2264287 3196251 4346943 5206603 2559810 3485296 2973388 3762342 2666780 3709862 4051648 3822973 3133800 4137093 2825756 3870702 3375322 3018963 2870510 3004193 2267038 4365414 2975922 3688771 3729064 3487543 3913769 3361382 2919309 4858461 4684442 3648030 2381203 3052510 6719299 3125507 4735885 4084315 3400176 3902740 5016894 3572486 5296547 3670841 3006518 3381829 3490780 3299306 4182009 3650838 3009462 4015482 5565134 4747241 4234985 3867889 4029383 3455686 3215768 2680742 2622579 4495991 3295580 5387392 3519080 3663645 2387589 4210684 4691452 4907709 4087052 3462419 3849613 4644468 4262471 3409569 5946307 3533321 4166911 3349685 5072950 3497507 4018592 4074766 4068164 3587192 4245121 3707227 3280871 3974990 3014117 3725805 5384522 4001439 2603887 4430758 4252720 4349973 3335460 2855079 4432363 3666737 3644784 5495315 3515702 3345989 4293874 3478222 3428329 2864162 4047885 1799888 4078718 3645538 3259794 3431240 3938872 4651791 3735410 3694146 4186757 3614107 3998069 3768506 5416045 3753435 4073358 4306278 2277022 4657771 3080443 3090262 3934476 3301846 4163818 2896301 2572578 3853163 2876553 3072154 3979327 2445993 3327788 4190697 3365049 4041989 3940507 3121697 3246463 3353330 3494912 2672246 1664785 2326903 4243606 3120618 3363746 2955603 2149553 4098829 3100565 3022337 2607963 3633170 3712026 2565359 3120166 4437265 4560106 3761813 4466230 2512535 2544612 3154183 3273511 3885642 3785039 3433970 3942003 3000561 2873548 3444847 5020119 6006630 4289356 3948495 3343584 2652828 3722642 3354834 3058299 3201395 5659682 3039477 2964498 L-GLUTAMINE (M-H) 43140 37293 19853 16475 16932 31780 23866 44070 29288 56207 6087 14227 43232 30957 18796 35287 44499 14111 72056 15515 14331 34935 6267 21930 43771 16943 12857 16005 31015 12157 5111 23197 23056 21802 13057 4557 13179 31341 12256 24844 12952 22143 11437 11761 L-HISTIDINE (M-H) 13470 17127 32764 25154 24241 21352 32829 29795 36212 19015 14689 21266 25787 30908 32270 22851 17854 23778 23559 14652 12659 30899 21740 22492 34461 30738 20098 22112 23014 31129 18065 23056 21702 17624 24673 21468 13291 15763 20463 31337 26620 20837 25395 14789 12651 17804 18825 21769 22312 17247 17658 28495 19267 23741 26487 35896 17843 22041 15251 25449 18172 26841 24206 22251 20081 25230 14543 13071 19973 31901 24922 18246 16451 20244 33313 13930 12244 19832 18182 17391 21536 31504 30192 14728 18273 28920 24302 33128 25053 18193 24120 20641 26160 26924 18373 26567 21515 33578 22946 28670 25372 17262 23015 17333 23308 32729 27479 19770 25101 29155 27658 18260 32534 25194 18510 17045 16785 20499 19013 16380 21653 25497 14580 30094 23961 22558 26071 33653 23449 19924 21110 20542 24302 26782 26613 19408 35085 17484 37634 28243 19212 27618 19816 21164 20561 24234 24772 29713 25170 15768 27163 19641 24345 21161 16840 28792 20716 32513 24434 18129 24869 21892 17542 39969 20132 25200 38701 20026 17639 28998 21450 21207 21282 26132 13105 38584 20666 28066 16985 24466 25870 28338 28243 26167 19287 29664 18576 16095 19351 18293 36557 28574 23742 23750 26840 31056 32060 16817 23819 25329 23882 21427 20142 26954 21242 26662 20973 LINOLEIC ACID (M-H) 1222095 3615983 1309523 1550831 1660099 4058535 2377825 1396213 777181 2603799 1371452 1969266 1344926 1055137 971819 2664830 691109 820960 1179048 4141586 740400 1760308 1170569 782150 1031675 818758 1122453 928920 748501 2627847 3132971 1098358 1213552 2137700 1539524 1272601 2223836 695974 5827013 2775197 887577 2287385 1422246 4569787 1519239 2183447 1272737 2281204 1101823 1934314 2203722 1353737 2046419 1219180 1713229 345697 1364046 1183003 1171060 414611 732680 3891599 1736513 1789299 932095 1520354 1569116 1979894 2404035 1041974 660201 675492 1240558 994304 2195923 853437 1037149 465010 1435297 1666085 1024771 2637553 760191 1215492 2242668 802102 786499 881824 514286 2517887 934670 1287245 1076067 1533509 1115688 2021088 1020857 1859880 879229 1461141 895296 1476125 1632193 890588 722632 1320667 1206035 968901 1125688 558938 966248 1456332 1187975 1304149 1462508 881397 1525329 1290769 1384538 1222621 521725 1262593 882717 698672 2610284 2142421 2403109 767142 1099839 1624340 606565 2655452 1239165 814012 1639202 1789974 1052944 2119585 1186132 1434099 2257246 1215309 1022131 1292014 3104040 1140991 1134677 1278216 1747364 1120051 1693164 3258277 2624595 1447726 2066234 2723890 1001212 1010677 834163 1024935 1605239 1884936 2343539 708733 600472 694646 325695 1038126 1059783 2547327 865302 627949 634110 1569169 1631986 1916079 2264689 1479250 963916 595578 3101503 1181175 1346455 844066 1019130 1474378 400219 824989 734172 1197690 1014829 1564745 1385958 1178738 1018127 1367313 408679 2753427 1044670 1274564 2713483 1058298 872971 717742 1451094 2216444 2323751 L-ISOLEUCINE (M-H) 391180 323782 417954 452808 358052 409403 511750 435050 382668 401423 362941 468431 332366 434253 399393 589771 325153 621823 463614 399424 348162 402684 492231 481226 461044 224340 349511 511816 674333 308329 319240 397507 422869 569651 480781 281097 413070 440860 307889 380451 311718 128936 456807 466820 381912 309931 310352 477136 538541 422598 357458 286910 484941 425092 282907 471982 463195 402499 425804 504858 464801 439826 424985 364552 512811 546012 403635 385336 455299 447089 359870 414608 365943 679379 276129 415930 390045 407481 305658 512270 499771 288988 470799 487881 546057 520639 422278 366151 623289 347123 366832 366868 646050 331827 696950 489763 428304 418091 492161 392207 369962 387839 382010 472751 617946 216511 495148 505881 243434 518797 512960 413121 437458 345655 479284 615744 361775 345831 602458 314053 371766 356391 363804 278763 306160 446228 314511 347749 376419 498249 385415 517778 447389 388775 402365 401222 512819 397826 426444 411528 238524 385821 478823 440175 346358 435928 532855 371967 261693 391474 289350 295633 370648 312173 389832 319305 504645 391617 363469 467404 350345 366340 429233 264855 290028 325798 725093 406365 596722 320990 340561 543058 330539 344908 530243 446225 343077 453179 351851 463039 261753 358501 393391 349577 343961 313770 439523 632467 388601 383152 395035 346994 311591 599934 480471 477221 467763 386023 519252 424142 311255 391380 643592 278367 470618 385029 289314 L-KYNURENINE (M-H) 23682 36439 28943 22381 23643 24619 45407 27099 27523 33223 21432 31368 24891 32412 31456 36425 15567 24709 20306 29278 17180 32667 30462 22549 19034 19026 27823 36061 38479 29775 26046 23032 51061 40144 28725 27649 28914 27784 40576 27029 30618 32608 31958 26351 20972 28767 40705 29756 26379 35114 30940 38530 29125 48840 30688 34376 31656 22355 27672 35069 27664 20836 23453 23666 22746 26625 38293 33016 33419 30747 34539 28556 26896 30605 32018 20843 18418 30556 23010 32084 38728 33983 33672 28727 29141 28347 23395 27735 28334 27174 44693 22020 24733 21959 30398 25145 21498 31081 33814 28177 27198 29103 34250 25770 31398 16963 40652 26565 27852 24220 23266 27992 44989 24097 18816 20910 36370 22683 27233 25073 23348 25974 37091 27271 38299 17464 18704 29177 22643 31252 29777 26391 25280 24329 20602 28665 31558 32693 30031 41073 25507 28369 28479 22222 28254 24419 24860 21017 25217 32339 25432 18926 22878 30721 24618 22465 27018 25273 45291 25186 37543 34340 27705 24002 44942 21407 26566 24958 30724 25227 23712 26831 37172 26967 33294 19682 20171 24003 26977 34565 24703 24082 28814 28735 21021 23010 26354 27932 21044 29026 42774 31123 28604 29278 33384 29469 26220 36814 31543 30979 23555 25169 26907 19510 29649 27708 26152 L-PHENYLALANINE (M-H) 1289654 1270098 1266896 1166439 1206824 1370974 1552555 1002408 1153271 1470719 1058145 1154867 1145989 1112603 1079884 1696805 1078503 1256350 1218543 1207458 877648 1137796 1207461 1108539 1051168 1144028 1242430 1163440 1193727 1162831 1090608 1179583 1298564 1664898 1264991 1127993 1055200 995518 1236125 1361355 1087998 1256378 1237113 1221784 1047450 1145825 1327087 1180416 1373725 1162727 1062747 1338641 1243919 1670175 1231533 1175803 1234506 1133740 1355836 1242673 1252928 1128330 1142808 1377364 1338828 1276549 1271337 1538740 1320542 1053284 1172094 923070 1266645 1015429 1150879 1115920 1157971 1024781 1106980 1479206 1466745 1172585 1227659 1279997 1152470 1348730 1164225 1160676 1215760 1158644 994464 1405406 1256943 1574578 1594938 1181944 1261559 1198987 1196355 1127123 1123225 1132699 966803 1185364 1110707 1217978 1127779 1274865 1483517 1110168 1034041 1167072 1015452 972198 1263219 1047798 1085774 1204207 1075050 1049412 1113627 1241586 1155461 1345465 1130474 1048820 1094724 1167393 1347647 1029189 1159699 1307559 1045694 1352337 1240646 1193201 1012373 1264727 1094009 977503 1164798 1050180 979245 1130790 1462209 1106458 959743 1137411 1111402 881436 972009 990794 1053284 956850 1095794 1159958 1143817 992868 1203370 1204352 1163364 1175965 1570964 987060 938152 1442257 944143 1262410 1068381 946713 1112134 1052392 1062299 994910 1182002 1309158 1248169 1110432 1208195 1110917 954564 1247872 1130469 995849 1129164 1293357 1308131 1118921 1208021 1174996 1116641 1084677 1250994 1277296 1446833 1272831 1279169 1078430 1010114 1279701 1140744 1003656 846330 1066711 1215180 1027611 L-TRYPTOPHAN (M-H) 2276408 2415345 2796258 2408805 2173781 2701362 2914464 2845320 3276596 2899296 2301513 2376314 2358999 2903783 2941880 3961905 2108536 3388961 2731726 2892600 1873329 2368937 3566176 3122867 2727599 3209610 2929972 3461942 3643350 2579468 2567488 2782375 2650990 2785603 2801812 2416523 2346430 2944300 2015138 2694198 2720563 2873708 2657748 2451531 2340315 2494593 3328234 2616253 2899231 2510131 2811074 3023165 2586152 2752435 3028536 3219974 3184226 3183357 2755238 2931313 3041131 2911022 2360858 2857666 3798873 3096442 2889508 2726450 2935524 2981921 2821341 2772106 2899040 3307495 2772571 3214322 2612366 2629376 2244216 3128719 2954083 3266631 2915476 2877755 3005416 2822917 2663393 2445311 3394753 2694745 2531417 2741967 3780658 2968672 3315458 3069033 2877917 3424900 3266428 2531879 2720037 2723220 2751074 2712638 3116453 2843695 2801171 2645624 3388148 3468074 3299512 2589240 3138673 2647243 2856938 2747289 2903626 2259364 3016430 2714408 2862083 2707977 2333091 3011121 2423717 2421785 2146534 3158563 2575901 2941711 3670426 2695683 3102454 2641775 2597145 2119285 3448892 2128939 2753762 3200876 2496516 2786911 2793894 2242046 2400570 3315593 3113437 2440507 2335850 2693883 2480080 1891576 2305925 2496014 2423583 2431465 2459032 2670519 2666921 2498804 2628587 2619934 3036184 2804329 2394890 2436538 3857409 3300682 2848980 2839421 2416351 3222510 2914659 3050050 2339835 2464746 2469440 3333247 2639057 3608105 2380973 2451706 3043865 2757188 3253889 2571381 3412993 3347982 2665480 2931295 3060785 2634575 2172276 2924708 3025979 3007789 3222759 3042338 2987866 3393698 2048176 2726558 2732473 2068603 3176006 2746554 2665887 L-TRYPTOPHAN-15N2 (M-H) 584805 624270 623701 594864 572582 703979 725464 652894 580481 678161 632136 586004 581949 625581 573222 688488 649449 588594 641316 688363 598163 662806 728640 710709 703915 648040 603160 573558 609598 609826 670128 629826 642069 664685 716331 618245 718276 729461 621127 667744 598330 666527 612407 596322 596027 572502 691372 760847 617460 675342 679229 707250 722680 670850 723922 642935 628112 696835 647570 662750 657187 773137 644600 661883 632257 697901 643375 689560 667184 647076 631030 644398 670484 671880 731748 666513 653910 646075 653877 697250 705710 671040 722811 642582 740395 714758 683797 642449 757786 657948 677981 675897 745836 682938 743404 687993 689158 778395 686031 654041 650996 626025 642355 632146 616534 670309 696978 632320 623295 633061 619574 705585 651885 633126 626485 599859 654129 641457 655093 620747 598412 606995 675183 661982 631697 632792 599932 611019 604712 580179 610381 673594 638223 647491 649590 641397 587111 613658 599363 599291 638495 659859 663160 610961 663743 675857 617564 587197 572613 591920 629739 594537 623388 604932 608700 586484 624400 628216 567470 590205 558580 621677 577027 617560 594709 577203 576581 670385 584540 607864 602850 672775 615826 684773 648393 591480 608718 613708 614318 668749 666913 611760 619919 609626 698397 609836 642473 598990 645316 613331 609436 618151 639738 665942 613081 597008 650875 658932 585989 632482 677362 691417 635849 618907 600850 628672 599589 L-TYROSINE (M-H) 530619 657891 781037 491574 623530 528515 647337 496004 661173 588445 748494 632136 591006 730972 581303 869829 319062 672979 663977 657368 492359 763842 596645 598290 684676 675722 656602 529131 645325 554291 589706 566846 944074 734904 735748 611165 471320 482985 521129 624932 487024 725545 745792 568151 439864 553877 596496 571317 812287 848142 687671 829945 504277 727428 631363 707413 568071 747186 533338 782113 819324 532117 531272 500068 779918 620806 86565 1011911 793615 668519 687174 599864 487136 738817 528749 599605 385000 415760 417747 557134 841663 630274 520146 592147 542738 723441 751241 525275 465503 628321 493082 505291 478753 551677 717112 627632 818592 611381 973532 578027 608559 976975 583782 697276 88550 707954 568595 37736 620946 963162 619070 464293 665604 483115 721650 255356 430991 478541 605655 654800 454603 565655 511520 592527 556818 483801 463877 624784 934779 1116602 636474 535020 590073 549565 505174 483074 770174 407953 596297 563429 448356 597781 623099 509869 663197 1034242 502474 505210 645420 937978 669950 333239 443235 898167 481638 550624 514790 451054 520533 608912 524933 430414 642994 766787 517344 506221 1182490 555728 704516 460352 1030203 654350 1123714 481832 501517 594813 476904 815135 883607 658596 467858 432058 661742 537587 644327 454714 699388 320725 982605 524732 625918 1001887 1046813 563997 608819 574428 453006 543324 667038 766045 339102 565928 621323 350555 497232 617112 537888 L-VALINE (M-H) 22926 35385 28594 26286 48423 28492 56913 46188 26964 44155 17633 10490 49994 19104 44948 24099 39199 40495 9062 49079 32767 22235 23391 1916 23441 3462 25864 15182 25775 16283 20566 5723 24536 6182 17514 16961 48648 47700 21382 18854 22360 6944 17595 28426 34140 29185 25824 34387 20657 44301 30128 38078 22120 46261 25830 21069 64097 32895 45222 21675 28231 29378 11301 44819 93422 21767 29170 36547 46251 4208 26890 35857 6865 22404 21187 20339 10908 20472 30315 28546 39482 87567 13746 9377 22604 41729 38471 11974 12614 33589 23479 29247 LYSOPC(16:0) (M+Cl) 787694 844232 802453 736275 774579 867639 830895 745108 761343 821085 772925 728750 760110 756001 725933 825520 780566 735979 761883 826421 690658 747937 755206 818216 835734 839491 662996 753168 742536 748048 823539 825935 836599 822369 748292 850762 822515 833028 783528 824652 727477 777189 841689 755800 749951 786861 818722 775398 854383 823971 794997 885687 795421 816536 784645 705226 756955 770107 735672 749805 864726 804297 693150 786200 795431 714001 728423 819468 805507 751665 771191 749264 741501 708969 798933 733371 746208 762045 742909 809087 810637 895506 890540 729750 818141 813132 697251 766209 746128 798691 740668 850801 832354 764746 391429 754582 770803 801117 785720 685752 664252 743694 722696 744239 708890 734374 789922 731418 781641 756269 724475 851283 709102 688863 757144 765978 873936 678147 787110 806395 709484 732857 725729 711024 778564 717604 783528 726322 759543 747798 744305 787019 718084 749509 833847 894150 664325 708807 702784 717762 790828 734493 795532 711357 771014 902503 747920 705913 744047 791139 745968 716815 748016 710713 763801 727855 773436 785959 698833 705470 721560 755205 755572 823146 684584 734561 702762 857642 725729 747778 746783 838393 721249 828137 775957 672979 362863 666630 648588 766421 757485 745304 779010 737908 764678 729648 695644 755586 759798 748045 780441 762585 678459 880919 731520 667725 744972 808134 711618 789439 744806 738035 806849 631361 659189 677309 635082 LYSOPE(18:0/0:0) (M-H) 191653 104690 245176 258552 117084 128708 217894 203865 175768 155831 228667 219823 145720 189735 132373 196930 173569 225311 230671 181914 153308 138358 97300 186600 180680 144538 152440 264115 198940 95270 123552 193853 197918 231978 56823 128934 112506 165713 106657 176915 163227 136339 122215 244477 194702 220340 179357 87708 280190 207884 254400 284399 116803 323867 224636 197969 234008 189656 198091 175055 194082 227172 239910 223106 295739 160790 164270 195357 237106 319114 139016 163770 270914 256295 198392 149028 257244 208512 227402 234308 197313 92104 197293 85949 295682 190182 168219 131294 10409 162891 318394 279153 244698 246998 131410 131690 114927 200772 230086 111410 122127 279819 143787 186738 140778 131233 177486 74661 277158 192015 130123 148163 160882 213055 323502 217138 62007 126876 108648 167565 154674 205455 160053 200786 121463 120590 162365 121191 160093 44594 272024 175072 296364 318400 65549 210321 89455 165486 231553 98885 172981 129500 93051 162799 155561 245402 226998 189265 196206 130868 126533 170762 141678 149451 159857 217276 163744 207940 190601 264581 253067 69521 201143 143073 186830 95136 206538 185613 105905 134256 102883 115921 192517 132236 101736 166011 252283 199804 183781 87198 273109 199778 192811 81667 57943 106701 146824 148631 140783 204939 156787 177889 64219 191054 198474 244473 MALIC ACID (M-H) 23848 13285 6728 23261 20642 45738 22234 16644 34540 32406 23478 28890 7130 6668 25119 20119 34931 10468 23169 25836 31809 21017 23416 48531 20794 8823 27859 22388 11985 23501 19942 25298 3670 17831 18389 13438 44967 18318 18673 37262 12864 12706 18707 22054 9701 21801 9899 17331 10815 30689 29460 5006 20513 14539 22462 26151 20533 10136 9723 16551 5061 51318 16874 23232 6484 20062 2571 12018 17559 34089 15938 18804 17465 19060 12931 9372 25191 23080 31800 22659 14042 24576 27621 27081 2764 46562 4634 2612 52968 15325 4827 15939 14886 13028 13485 14522 12713 14719 29263 11001 8432 9145 33731 19241 12553 16708 9770 11529 41810 MYRISTIC ACID (M-H) 24965 105436 34754 19370 74432 71166 43848 37922 20863 67627 22108 38773 28676 20802 28237 54949 17943 22730 35062 94233 9839 50092 34772 33686 17425 28500 27013 17010 14743 62804 69523 34349 30415 58430 40878 24459 50364 35759 144069 66368 28489 43155 45597 80242 49886 46939 47047 44456 44159 59084 89047 42457 62302 59508 54410 13913 47433 29446 31300 19918 21953 76274 49291 40562 21608 40019 46044 46065 72057 30669 32550 8113 29767 37395 58902 19506 20947 15420 40467 34393 42370 73673 24596 23679 43541 33904 23588 33844 30172 67959 18422 35689 41439 35166 52127 27772 38719 45926 28737 37790 26034 54438 36371 19127 18777 57709 25511 13850 31498 19056 30913 57308 32837 62521 26003 21652 52454 19092 61865 32155 10504 26697 25464 22847 66627 40083 92551 18109 28238 43798 20117 85750 30772 22445 41774 38300 27195 62544 25717 19504 34958 62900 37555 48508 73598 42720 23973 27446 67755 29369 76928 76155 70918 42179 43597 51623 24726 28555 21990 22932 27514 31054 51514 13824 15016 11170 7888 42043 39513 81211 19731 13315 15220 44810 41099 38457 80865 43227 12928 15793 60733 26347 36846 42308 33056 31446 13232 18762 16873 30285 40362 35277 20620 36868 29419 59731 26521 55042 14011 22827 47845 20795 38386 20630 27950 89368 36830 MYRISTOLEIC ACID (M-H) 12547 10280 10382 12578 7864 11674 9481 5723 13557 9206 15970 8714 5969 14004 9629 2416 8072 6766 13727 4294 10767 7039 5737 7960 9304 4701 3591 14427 14344 6519 8042 10991 10258 4984 10444 6549 31581 14179 8994 13422 8823 15011 11676 9881 10048 8191 8516 11467 17067 10495 9905 8355 5032 1847 8851 6045 4862 2711 4824 12174 18251 16024 5298 11952 10000 11243 9771 8710 10425 5032 4864 5258 3319 4355 3366 11589 9184 7769 13002 7942 6290 8801 10367 8778 9295 5017 19094 4125 8097 7121 7432 8355 4439 8437 7550 5371 10520 3983 9203 6628 2213 14419 8021 11360 2350 10327 7952 6878 10409 8411 6433 10933 7107 10927 13550 9880 4924 10449 23838 20909 29088 6812 7782 6346 6328 9496 6921 5275 7872 9012 10848 16565 10460 2727 5856 11882 7292 12030 12840 6235 3801 5455 19569 4745 11574 12712 12662 8322 17819 11167 4998 8903 3457 5541 8833 9533 11107 4438 2857 2296 7731 10012 19380 5182 4574 3111 8676 7942 16448 19826 10517 2976 5165 11498 8776 9985 8748 8284 8448 1148 3956 5408 7822 7770 3882 6880 4091 22066 3759 7784 8129 9449 9275 5951 4316 13588 26517 18858 N-ACETYL-L-ALANINE (M-H) 67455 202550 122322 74020 92679 90522 87306 97334 55976 95114 80543 86740 100520 77490 103314 120729 114820 39059 27577 163816 67638 113045 81678 80194 162701 106059 85620 96553 89153 98623 130276 134589 124524 115584 84554 175403 98723 161048 213903 193831 95472 204577 160805 87399 89591 86309 89723 155368 175648 192877 211469 156285 136098 118708 87878 44153 85438 113627 38042 84630 87476 117748 50608 94815 91408 79782 88461 98274 88896 25858 88582 63226 49946 79389 99614 54550 69843 69742 53333 83107 82431 121635 95884 87075 96672 92766 140959 101445 70463 98832 89411 108712 107918 69024 88056 104742 77912 80603 95829 104500 113948 84953 85472 72463 97139 165791 116438 71633 52546 41802 88752 26682 115286 121828 69589 85442 205859 72117 148181 156230 74212 96779 155589 92725 114905 92407 110942 118893 8409 52372 140407 89805 101691 179235 98790 115862 147351 94296 76596 101227 89287 93999 80846 70282 86833 83498 84793 110067 100225 102070 88389 72260 162064 84368 80533 115513 92019 224532 122978 74022 117285 174725 74897 8855 114042 104015 36562 88171 89970 86714 114815 61468 41116 151492 128793 61903 76882 156311 61804 97623 92980 73281 120272 153133 66290 138695 74524 44619 30272 156263 181603 73356 144948 94278 134704 103815 79643 93863 89669 170591 104115 105672 80921 131950 111366 125590 78115 N-ACETYLLEUCINE (M-H) 6344 5320 6110 6192 3903 3495 3559 2165 6733 5253 5296 4208 2726 4159 5544 2755 3311 5230 983 4864 5808 4826 6031 5068 6562 6599 2259 12184 7027 7863 6927 7552 7891 6026 3224 5164 4672 6164 5921 4533 4523 5126 7110 3506 5905 4392 4771 3734 6057 5115 5940 5002 5405 6571 8404 7116 2779 6050 2529 7383 4775 3514 5809 4897 10231 9884 4048 4382 5705 6850 4259 3695 4916 7683 6664 10999 2007 3333 5175 4652 5840 4306 4762 8289 2618 3862 4534 4672 2825 2679 4082 8971 4750 3901 5880 4932 3249 6252 3573 4817 3722 5742 4034 4273 4303 3525 2848 3576 2501 4850 5362 4030 5643 4919 4591 3984 4594 3680 4175 N-ACETYL-L-PHENYLALANINE (M-H) 6306 4454 8050 4283 3004 5924 3958 2549 5090 5571 3074 3999 11857 15729 4318 3326 4455 5971 3300 5247 8277 9088 7902 4774 4496 4204 5006 5028 5951 5792 6036 5004 4949 6275 3752 5178 5019 4580 5034 4313 4149 6055 7273 3537 2907 5127 4419 6227 6649 5642 4579 4981 3838 3015 3873 6862 3494 6641 3103 4852 6465 4913 5653 3132 5461 5700 4697 3391 3948 5172 5271 3801 6841 4868 7126 3242 5823 5180 4209 4137 4168 3133 3326 3014 2887 4794 5152 3450 4002 2251 5497 3817 3788 3341 NERVONIC ACID (M-H) 11102 7332 8629 12197 7955 13095 13400 14851 9080 15847 11597 11824 8246 12711 8963 14171 8123 9812 9932 13916 11319 10956 13237 13200 7168 5716 10155 7518 8951 10079 12016 9577 8424 14535 13368 9928 12581 12787 9314 9091 8259 6146 9662 12231 8917 13071 13338 13453 10136 9452 8586 9953 11933 5876 8406 4980 11154 10851 9307 8558 7801 13233 10735 14276 9978 5786 12481 12093 10611 9257 7848 6441 8431 11113 11743 12601 10056 7997 13204 14346 8085 8105 6367 11357 13473 5986 6317 8819 11669 11368 8314 10900 11732 11826 12017 10605 10480 6150 6394 11515 8785 10065 10448 6511 11146 5725 8909 7406 10172 5881 10066 12308 13572 4687 6376 7861 6286 12240 11938 5920 7205 13225 4717 5097 8158 6412 8643 8032 6987 11260 4043 11413 9373 7838 7341 8532 4484 14786 13236 12428 13147 5071 11590 8587 8057 5995 11214 4780 11752 10126 6584 13814 7357 13209 13131 13206 7731 5739 10174 5679 9898 10007 9427 6261 8206 11478 8048 4203 6948 6299 7982 5992 6828 5506 12486 9832 12154 4525 6908 6274 10045 5829 8916 7008 6195 6018 7575 11435 7821 18705 5755 9943 10646 12789 4451 5075 4332 14266 6810 4486 7277 13255 11753 4139 11422 8856 11139 OLEIC ACID (M-H) 2126587 7266552 2240622 3348603 3319355 7792771 4808722 3669423 1629015 7873301 3141010 4851046 2335193 2456947 2007655 6383374 1600255 1589545 2335754 8644418 961501 3637977 2863341 2178399 1342705 1469271 1889024 921783 1013355 5306744 6292916 2320904 2155141 5263888 3414779 2299556 4281562 1466756 9613117 6501874 1930515 4172954 2989933 6386846 2966739 4999050 3501424 4611502 2481999 3466706 4964360 2983254 4995848 2216915 3336934 604901 3401939 2648151 2181878 818243 1116321 6868671 3799738 4904002 1531442 3363656 3476928 4443041 6337688 2941954 1655938 738283 2685160 2052912 5904083 1564288 1555107 990589 3943157 3578396 1905427 5118495 1192234 2950883 4754762 1341042 1597412 1915618 872451 6286847 1571097 3148029 2339062 3912293 2436655 2681425 2361523 3006407 1376443 3441107 1753868 3644449 3205057 1166798 1216627 3073933 2207423 1117994 2818542 930003 2035192 3619820 2763317 2388782 1858005 1265708 3259770 2313072 3939117 1605604 791116 2757625 1321505 1191933 4699053 3518170 6410453 1278828 2257904 2802409 908171 6714463 3377886 2096878 3648040 3322635 1405099 6320629 2593561 2104189 4057936 2933784 2950094 2636099 6498958 1726300 2094517 1768499 5310283 2311096 5257789 6667963 6235118 4005663 4305243 5801578 1226496 1755551 2041104 1686394 3028349 3916735 4861412 566464 1268425 1429681 699031 1306057 1683249 3875229 1494099 510485 1141981 3505707 3872876 3036406 5453115 2122279 1123608 937046 6882275 1513221 3064040 2071210 2450758 2523767 626960 1679213 1343078 3788234 1628902 2769440 2113134 3166042 1523926 1790850 638445 5976926 1152987 1423351 5437073 3260674 2257737 1023467 3088693 4941714 5233229 O-SUCCINYL-L-HOMOSERINE (M-H) 2786 7456 8309 4020 3247 2613 1675 13486 7499 14104 8989 5212 3800 5167 3405 12451 3156 10024 18370 4443 OXALACETIC ACID (M-H-H2O) 790172 790326 789214 768749 774251 749175 788766 794186 768373 733316 826979 777791 743318 817035 749973 711591 844612 760934 791539 730329 755243 754484 706334 714635 757355 793752 733305 768109 767799 742434 805348 787172 779336 726588 757309 768058 728212 759713 773270 779705 751779 770058 822152 797041 768961 746096 767302 706055 815200 807766 795146 777925 745160 768428 791738 793287 768390 789781 767712 784887 829168 729528 753851 747326 769951 760059 753957 798589 819273 776032 811693 764907 749393 804805 790260 787705 746770 763726 802972 759361 803977 800747 765839 772129 740014 774575 785440 820411 740628 794966 795809 736765 750939 845876 701764 763618 824425 753637 775145 777729 791365 789296 780128 777888 807498 785277 835878 771698 812077 783235 761836 699464 829533 766941 763930 798519 809668 796827 717332 777385 751492 820724 758955 767706 767721 812658 792762 777222 775368 748622 785575 685534 778453 798058 804519 779387 764098 756989 798532 774030 783692 789628 706628 760078 827664 776761 781190 747280 771092 751518 775906 770950 811757 744753 798502 793499 792225 753233 781748 789914 772102 783051 779900 790263 766167 829691 783920 780084 775808 750867 768119 824572 747049 812230 669141 771402 794025 746131 752027 821430 774960 758735 803953 742879 759114 719900 754041 765187 764553 765515 784371 763866 761397 675899 756948 745435 738609 682851 776514 776666 781988 743844 687818 755036 777156 790150 774045 OXALIC ACID (M-H) 14648 17361 19224 12032 12513 16933 6542 9612 17927 10693 21589 23886 19334 13655 13214 9239 14270 14334 18694 7669 14756 7854 15171 13193 11496 16352 13283 19760 16301 8320 13745 7366 12871 14763 9044 8100 16738 14154 20152 13754 20427 4570 16790 20531 11047 17035 16031 16057 14721 17081 24503 23632 11544 17280 11667 21413 16742 10655 19557 17114 24006 9908 16932 23122 5388 21419 9482 7520 14739 14984 17289 14655 11215 8314 20417 18524 13637 16363 15809 19654 19185 9057 12221 18701 11703 7216 11242 8979 7526 15666 12016 4960 6484 18088 8808 11652 9947 9537 23320 20723 23543 14280 9019 17434 7569 21098 11757 24764 17644 18567 5887 17966 7575 19683 22706 22073 11364 18216 14884 11571 20796 9342 11986 14372 22934 13386 11775 25950 15765 6645 5846 12979 13310 11084 10194 19119 20614 19570 22573 23772 PALMITIC ACID (M-H) 572189 1978738 485793 648158 638709 1851938 1006966 906563 383603 2190456 683113 827649 514464 434503 330878 1524899 380773 568055 676832 2424115 258704 990498 700335 590241 298390 324954 553312 392314 338411 1253603 1518583 630600 525933 1572031 633625 512979 983569 595397 2773000 1472627 414896 890772 629167 1748205 773690 1143612 1211142 1087284 951033 898719 1322656 893040 1138224 808447 926406 192179 839286 583576 617356 253228 372961 1692900 739244 904590 446461 660910 922837 816483 1447635 643925 376838 243479 694687 570509 1301266 382331 509705 255269 728614 779017 530670 1691481 405291 644680 856341 356708 310665 501321 363857 1573604 383088 585606 658416 897243 784168 576527 674774 689095 391512 807847 406397 658420 639888 371378 380578 514964 409019 411161 597145 279159 534283 1064665 550104 445847 491356 440537 756446 493123 1107532 452709 247687 530309 270268 244216 1004217 691327 1426519 328240 533415 778987 222692 1702784 654051 565514 1013336 809975 292279 1651634 611915 621561 766040 577337 720317 734469 1409868 486008 478829 324269 1278360 649951 1637451 1880257 1481675 923102 1015015 1348491 398034 395515 509533 494713 592236 796282 1261331 205627 326113 338407 191831 414410 600044 797804 370073 206297 291459 722489 873701 685010 1469915 356455 290460 246572 1702324 279154 740665 531102 426169 531761 191648 665653 323820 880797 316785 752467 531359 847713 287457 374977 227608 1575127 355363 335351 957502 459253 680981 198433 683277 1440091 1283937 PALMITOLEIC ACID (M-H) 205392 515783 235796 200968 392911 1542736 286322 290541 160475 752094 199027 490364 277092 185592 143456 462264 107916 203424 231498 1445568 34321 278231 791209 755503 180174 158863 174075 38973 78516 499792 558795 241767 314342 924923 852765 187776 906967 612742 913816 527217 136192 413583 252138 520610 247842 506253 682538 738107 225952 422684 520779 392070 870647 223855 431139 35391 389325 219848 141848 46251 133791 1074799 508167 366794 144661 282274 283481 519738 507449 298129 144957 45218 216145 148097 471960 117317 175969 84953 346805 573941 257093 505496 186652 249310 242045 257511 166064 167473 365452 617680 123258 259386 499309 355151 430075 182284 237407 265485 126572 242955 140765 355089 285809 105604 88374 373926 221838 75131 208344 94822 167004 496476 290700 363609 144349 95088 409660 179452 532636 316222 70911 186812 198334 164052 594292 397537 762853 110476 207672 169438 138137 670102 268865 215287 299717 324253 175666 579539 230282 131931 337350 416878 380901 273060 601614 212198 161746 222171 609339 190491 442113 418878 573837 259646 331490 540915 100804 202760 169804 181537 278220 305657 468330 66014 104790 75936 34191 218171 198690 579476 153811 76586 123890 399871 344889 194314 535818 367796 109146 116839 501015 205513 260933 210751 363328 325503 35748 86201 107358 260407 145039 256102 170408 302431 187880 276852 74847 406761 62471 136211 463884 231530 266798 133229 184295 520007 276423 PANTOTHENIC ACID (M-H) 21551 37389 23212 36732 27171 38712 49478 32286 33519 42821 33941 28306 26568 25049 30148 48280 22789 28191 30813 42743 12507 20790 30235 26650 18831 34236 31400 29302 24653 36483 30849 26685 32416 32720 28449 39103 28453 33710 23024 39727 25185 36038 36868 37920 20018 41674 43787 40549 31188 32860 27122 34051 30673 26207 34991 26670 27065 29705 36945 30381 27658 21661 23747 22329 35457 31383 26841 24716 35818 29157 25657 27164 35062 31533 41732 29833 21927 29361 36186 36333 32933 28258 29213 42816 24990 21033 35102 31768 32908 34059 25819 24625 33499 22011 31478 26979 25202 19691 25300 24162 22859 32343 31494 30029 37276 36232 24752 25253 29066 22718 18843 23840 26438 37255 17293 27228 32422 23524 32844 27441 16502 28026 21491 28029 24366 22570 27781 25790 32358 35346 17322 29685 20301 23165 26970 19263 26522 23176 27466 19751 24396 35768 23787 23200 27635 16600 27532 23349 31200 22691 41002 17359 27807 25367 23125 25556 21633 42850 37173 26108 41742 39234 28635 28552 22132 21573 20614 18824 21750 44586 19328 27301 18569 23228 29731 27289 39028 17100 23574 27323 36219 26920 32319 34490 21374 24954 36863 34716 24941 26756 26454 29761 22523 23913 31069 33729 21471 41200 36254 27193 30659 33082 26716 27304 27452 28274 40940 PC(18:0/16:0) (M+Cl) 24412 20566 35141 19625 24606 30345 30999 34852 37900 20360 20867 26347 29263 15970 21572 15201 28939 22857 15893 19296 26903 26247 27814 24390 30328 30694 27657 36980 24554 19790 19624 27486 19040 26260 6576 49926 18741 32280 27829 26240 23193 25785 37462 27946 35581 31932 26128 30774 25810 16884 23835 24046 22258 10874 28027 27375 21107 24892 26077 20428 14174 15351 18079 28279 24631 20562 16426 30674 18476 17704 21820 26625 34667 38450 26675 14661 30218 28830 28910 18040 20029 28673 24139 28888 12239 23210 19073 23579 13709 26756 28453 15187 24509 28198 28402 24551 15257 18661 11468 8798 19806 15255 16367 24624 18821 22058 15644 21325 20289 21127 18249 14208 23733 16872 25102 11903 15197 24192 21861 21613 11300 18506 16472 18055 16987 17127 16163 20440 21790 17324 20505 16975 24339 23555 26306 28462 26545 24518 33811 28043 35111 34010 22996 24089 31383 21104 27175 27898 21091 22422 18065 17527 20187 22497 31541 20191 28709 22729 16686 26128 21673 35924 8734 16405 16395 29323 25290 25981 28105 28714 19877 20265 25930 24408 36586 25403 PYROGLUTAMIC ACID (M-H) 546935 688696 913276 590101 1286907 787644 756053 857430 758641 447607 713223 530325 785470 636828 1444457 757260 348381 548894 548576 361177 463535 1081385 825907 785566 828083 659172 955000 686472 641097 1232406 831059 878542 864720 847060 1319686 797888 766419 546510 865352 601925 672175 476957 963602 954966 785508 611111 769695 788801 793598 758563 607269 1200719 742509 538368 819637 874715 573868 589857 587375 637116 933084 784817 653355 807078 440650 814689 347299 826331 508385 703590 736537 676236 508962 468399 613907 358357 430044 641030 611596 668740 801855 857138 764547 722173 760584 802775 744972 730885 609440 374363 374674 790152 686271 756690 596384 867375 795148 691735 794430 570593 696742 1110981 493335 464399 100856 1304880 660689 382637 649622 1061795 544691 559418 802445 731455 1011100 259974 519427 416866 561412 687000 521735 1212387 1586121 1101985 1491481 1542950 1074256 745359 467826 827038 635518 559398 760501 489970 735343 887337 1569256 419065 723767 678635 618928 1475471 606246 313415 595579 855951 575763 840639 588092 887023 589460 289112 526680 834548 471033 856149 641224 643791 631662 274510 606518 573268 309212 1049732 357884 401559 518386 592082 705947 826060 676742 574754 778430 471823 620240 542062 829028 791345 696558 774204 573994 728914 1254735 768365 629479 890045 706935 747882 1316264 889412 1634076 922179 1340994 790428 1200687 1464689 997461 654813 554662 536906 739814 512398 555894 799567 537137 429296 SM(D18:1/24:0) (M+Cl) 79794 112086 53980 86882 98738 110364 138861 145332 78096 53814 71837 89263 85908 62949 109932 55822 109645 113481 55605 53400 65904 17337 69599 81900 56851 80029 46060 88968 152650 129881 88993 114439 82695 109527 122248 70822 47009 84754 75696 96327 107142 76963 73825 95388 49640 41159 66408 42827 42159 64537 70433 43147 59982 72094 71317 44215 60737 80851 102178 93733 99987 102913 89495 80796 103719 74413 83557 72687 129743 74467 73049 82364 42694 49651 92314 85795 104646 118679 53850 55345 103790 52746 61568 69056 116928 114581 186455 101440 136615 95398 142034 128139 180260 37648 57264 166034 95100 120657 118000 171278 147643 109586 87670 115948 STEARIC ACID (M-H) 328204 184099 238538 326917 240153 203689 169473 163791 254246 311960 294037 306538 245815 220244 234873 190946 236016 281533 317813 279858 218462 171050 115333 109216 77166 84281 275958 319807 242508 361777 398813 254002 227063 194113 87266 228307 121835 113548 242881 152551 286347 118656 265226 501909 422146 363565 169131 124940 343611 230970 128278 131879 137455 148022 136483 213894 334201 299145 370912 213887 231075 149540 306581 368337 272143 112797 385439 224907 154031 292175 275105 217304 344022 279841 164913 233669 272581 217338 326474 114561 219354 163268 104865 300258 108404 97210 84643 269687 71954 432577 287123 248291 96310 314982 114081 323264 256310 126881 259968 350234 268349 235500 290104 293961 275755 85410 87263 301878 118983 178421 290837 127820 230520 198154 342838 313381 110853 280604 123344 187807 221966 262634 178438 63692 259079 310032 320960 217601 207985 334174 166422 191004 117351 89689 102638 82198 171622 396633 255837 286184 379232 89992 85525 297711 121548 90459 297383 160753 344530 255083 132192 479501 118948 374344 417978 377788 288782 82635 266831 311203 256774 132018 478347 70708 225137 240356 170286 83964 334888 230638 192895 67016 173496 85144 125093 364854 337771 171980 169763 71842 207889 183155 255222 112226 64589 206862 216928 438667 226379 386623 85959 259507 207710 166888 180300 159400 160812 187153 259935 78045 76763 101904 102010 162573 397198 322811 429573 SUCCINIC ACID (M-H) 147401 135429 130753 233114 129714 151146 104007 114682 186010 128957 155086 177217 169581 176588 152862 108107 87072 160232 144552 166181 157959 138085 127255 148796 126599 115878 220302 184500 201110 165286 162228 193336 157433 187484 110559 145562 136580 95086 187764 144321 139972 138101 143075 216118 172426 178511 140959 147263 157026 111820 135423 168210 126707 114462 67437 118406 162215 115578 96896 102083 115225 74962 104130 161661 126301 97425 20777 106341 148341 120649 145777 91602 81622 123839 83491 96921 123303 106590 98360 96046 106360 146190 95542 129010 101820 80253 105578 124296 80681 123260 86987 93342 64501 84039 124001 110024 133193 116888 111734 124553 135875 144941 166262 131364 13889 160141 92022 6753 161351 123944 163491 103624 157645 133394 161054 65273 112496 111264 97025 85476 136197 174916 148540 116854 152377 175101 104028 119350 93114 113296 123180 84858 96043 85297 82527 117329 144524 101321 90138 148001 131374 93723 103888 102896 86460 109936 112962 144948 93483 88039 101439 89110 66533 105596 126631 160560 133117 85423 142230 31455 176341 138292 124964 109617 138541 144598 157106 105913 149210 141904 165758 103580 141487 86473 85449 111940 162608 125534 114083 97795 97828 78088 135523 126615 98005 103997 124815 44526 119756 142346 125611 89695 144106 82713 232672 163099 123614 95176 132105 129080 67397 89232 84383 199974 89787 132233 107461 TAURINE (M-H) 4052 21443 9927 14958 9359 7675 6856 6158 9720 7236 6520 8600 4335 6340 6794 5901 9011 7757 2830 7511 6708 10974 6591 11377 4472 4365 9781 8167 4388 7231 9274 9186 10838 5738 12595 5701 10976 7856 9271 7226 5446 6351 6123 5068 4789 7669 9992 9363 5611 7882 6228 8001 5764 4615 7609 6971 8011 7856 9276 6920 10690 9580 11381 6558 7781 6648 11213 8473 6705 19303 10876 6949 4698 4020 6804 5326 6926 10548 6714 11979 11478 7430 9767 3576 5051 15838 6414 5386 5585 11365 4422 5939 12130 3722 12531 10600 8443 6930 2858 6088 11451 8219 8004 3474 17942 8801 4940 7185 6962 13684 9205 6177 4815 8829 6640 4440 3502 TETRACOSANOIC ACID (M-H) 3194 3834 6038 7317 5555 8082 5378 6638 6333 8828 6864 5458 7768 7553 5968 9389 6331 4100 8341 5080 4900 7007 8389 3177 3387 3436 6493 2926 6098 6333 6818 6389 7641 5709 6057 6299 7565 4025 5559 5947 4668 6329 3994 3519 9213 5622 7980 7326 5269 4785 7270 5683 4970 5825 3866 6284 4321 7076 7484 7486 3746 3486 3222 2963 3734 6663 7114 6217 6214 2129 5682 3621 4188 4435 5838 3745 7338 6129 4725 4243 4363 6853 4205 3989 7231 5881 4467 2304 6610 6125 6846 7395 6957 7466 4013 6073 7450 6296 6828 5099 3471 3733 3439 3506 2722 4304 5646 13766 8601 6956 5549 3109 4849 4429 4059 8743 6510 3818 5915 5882 3380 5868 6742 6765 6097 6461 4940 7480 4264 3942 3719 4063 5590 3327 6257 4633 5641 2711 7082 3693 3496 2928 3310 5385 6045 7080 3396 3873 4054 7598 4452 5866 2660 3824 6828 5852 4490 5521 4775 6675 7822 8738 3812 5093 5147 7648 4781 5569 3376 9102 5427 6496 5123 5271 3515 3968 5049 5822 4628 3374 5516 6393 4890 6323 7690 5671 8140 7213 9085 6716 5151 5368 8963 2902 5059 3275 5502 8578 5051 3959 6227 3492 THEOPHYLLINE (M-H) 7794 36576 4269 2878 36626 17516 3282 2921 17067 36842 56356 45296 4522 14642 70596 2041 38525 14980 46673 6486 61139 57053 22301 22737 30912 47590 64012 34761 61282 4437 16067 62328 4340 20403 6703 42832 33710 7509 8357 13130 57747 1303 34940 5154 18648 5611 4732 9298 10066 48205 51348 41187 48202 21712 33604 48910 53896 8733 52815 83846 6773 42223 2824 4304 36916 14850 39638 54145 79821 6124 44083 56367 7920 19379 16445 26273 2913 12304 24209 43505 17538 66917 43978 32805 9937 7722 39075 17704 4805 12392 30723 7351 16790 24844 22797 74970 33023 19689 3770 30901 46051 83304 42882 16011 105170 36310 5897 18154 102664 4168 28502 9210 36665 33255 30488 22703 11969 17305 7971 13419 18557 24191 15858 24749 12814 8032 3467 19589 18472 30440 19256 5793 9598 6757 30633 16386 47838 29807 35148 21763 5136 5734 9091 16209 17834 13156 2851 5020 17972 26045 27159 9292 8314 10086 3977 10474 18324 8561 18925 13514 6890 18355 45424 18829 73519 3588 5500 4434 41186 5402 16437 25782 THYROXINE (M+Cl) 4361 5581 4781 5648 4535 3132 4365 4896 3746 4807 4193 3909 4059 4457 4645 5689 3697 4607 5762 4352 6534 4657 4683 4889 5228 5327 4841 5292 4785 6131 4641 4910 4792 4018 4165 5067 5608 5896 5160 5260 4454 5027 5248 5851 4828 6396 4050 4559 4602 5378 3837 3269 3569 5267 3884 3848 3661 3893 4639 5019 3766 4350 6302 5386 5692 5103 THYROXINE (M-H) 12761 17983 13186 16586 14935 19834 15603 16317 13845 16770 16107 12092 18324 12082 12436 15792 20126 17709 11793 14940 13549 17063 14591 13627 13806 12860 14703 10494 15704 17531 16445 12566 18858 18375 14811 20827 15557 15067 17293 16405 13682 15585 14943 20950 14484 13299 15800 23898 15702 16365 14674 12088 15056 14907 16896 17052 16304 14686 14109 12884 15357 17395 19880 17522 18431 16312 21408 15614 18119 18517 14217 16028 16859 16090 16446 19001 26062 12304 19099 17295 14984 17608 16431 10613 14850 14729 16062 16031 16368 18535 15263 12247 18774 15365 21458 13971 16346 17627 15096 18886 17349 12126 15709 12774 15913 18721 18564 16533 16278 10885 18945 16345 12953 16677 13557 11123 13497 16082 19099 16321 15328 18963 14587 11507 16466 17989 15264 16175 12439 12517 16515 15276 13648 15878 15773 19505 9233 13368 15221 13578 14257 14745 13211 15154 16613 12991 13878 13121 9926 9790 10214 14296 13806 10204 14420 13978 11852 12149 15080 16113 18563 17726 18429 16214 15447 14236 13316 14290 14576 17088 7504 16860 12823 14853 16362 12943 19304 12045 14196 15277 13612 13758 15835 15554 22978 12284 15424 16898 12327 16271 10598 17877 12587 19062 11389 14895 15851 20300 14035 13651 17805 15775 14759 15401 15214 12839 15597 TRICOSANOIC ACID (M-H) 2281 2519 34924 3597 37733 4313 3042 4568 42754 37688 36203 36812 3298 3592 3472 35349 29044 3649 34450 33674 1304 36418 32863 4225 2835 34188 3479 4128 3562 37066 2607 1459 3634 3659 3435 37345 2200 34681 3586 32257 31562 3152 36799 3338 2282 4460 3718 37867 2006 36795 3130 3957 2444 3809 4063 1781 33268 1893 3377 39045 3511 4147 3499 1183 1575 3547 4428 2319 2835 37781 3826 2585 2243 1365 2004 2318 1698 2099 3784 2715 4852 3079 2713 38753 2776 2428 36100 1828 36500 2984 URIC ACID (M-H) 6443297 7523023 8126143 3850966 12700000 4080109 4620000 8460000 5415602 6903916 5612857 12000000 5353086 6777546 5387896 8780107 4514727 7546602 8637823 7232092 3846002 11000000 10600000 9896021 8723794 12700000 14000000 11100000 7454171 4528804 5492316 5918397 9181513 8272576 4353133 5525544 10200000 6043721 8500550 3029523 5475784 4183861 5195409 4750993 6866119 9797122 2398372 11700000 4781371 10500000 7514838 5670240 2674880 6184051 92030 2601021 7081686 4495970 3461983 6481891 10700000 5258575 3883539 11600000 5274263 8412914 3651657 14000000 3940000 7914746 4480000 5240608 5989111 18500000 9090000 5070000 4666461 5812244 7898590 2835480 8695379 10600000 3996592 939948 4765163 1010000 268328 3501519 3030000 7786078 2584164 5237058 2066609 6630329 7364214 8274699 3292183 6282739 12700000 5546013 5375600 17000000 14300000 7428053 3539198 7636458 9403464 4056169 12700000 6723870 14800000 10100000 5727692 7024725 2200843 856971 2570554 6958551 5713927 5100780 4759481 4603612 5905447 9484282 5793651 14800000 6098414 4673893 4197541 8260368 6660209 10400000 9151329 8839654 213869 8205389 7826101 6172151 8256937 4764028 14500000 8092283 7876729 6312276 8049688 5746943 7259234 5919021 6292506 5450175 5371221 994314 3302088 10900000 5114034 7625740 4667964 6890910 8595419 4272831 5701223 4051797 3375843 7641247 5579967 6914433 6423066 6563813 4640968 6671738 9228366 2755535 14900000 6596317 14200000 5317034 5302979 6331512 19100000 11500000 1898690 6884393 8292866 5729558 7301813 6734670 6992528 3226590 5285796 10400000 6455655 8230031 10400000 6647182 8273735 6463008 6351761 4875701 2314918 5565347 37624 3623308 13400000 3055337 5606245 6667277 6565109 URIDINE (M+Cl) 820963 785440 875418 1028155 435170 1251392 1771782 861371 1141832 1215761 629512 919484 602732 1104311 1037212 1482016 305520 1392795 1125629 945715 893240 1826144 1167417 835508 1436303 1116229 1280735 1108068 985435 1140244 1167164 1031518 861935 1259181 1334380 1253157 920824 889102 1436753 1534343 911466 1151761 1244235 1328598 643135 914239 1077053 1322934 1987512 1428960 1026349 1744187 1412513 992305 1915806 1040765 1009763 1536223 1058998 866359 886624 1261661 995696 944920 1513803 1624680 164266 933646 1540210 1388497 1475434 776321 737701 1604275 779920 1047483 514876 1029587 843539 908508 1849622 1209739 1044278 1316660 1216062 1571794 1201934 1152210 882361 1105487 718424 900471 1349061 1118744 1132022 1415106 1514201 1318548 1219961 1284014 1041129 799003 1007338 1094877 89854 1129024 947515 75181 1335959 1903201 1019845 869659 1146386 1144827 1128181 832774 1246895 682413 1477873 863614 770597 1275855 1113495 896576 1153007 794119 923841 1127187 1081910 1385428 922175 748091 1104535 951928 922253 969787 1698918 615295 1303520 919183 644622 838492 1031751 687647 918708 1075130 1026868 607835 1081201 871603 1208741 615203 825757 899175 572110 1040679 865454 627690 947409 751386 962606 619464 979371 1113783 853262 881037 979077 676733 871659 1032957 716639 840495 610955 794202 1017558 995206 894624 523522 555151 901914 967823 518692 1241507 595715 697125 1112604 1285321 1244324 714323 1192708 1009530 530192 471874 879887 1676207 1405914 1138513 1185287 1150493 644764 1172232 592705 799320 519923 889423 1300639 904369 URIDINE (M-H) 197480 224262 326946 245377 333326 264392 386652 289331 220329 310241 127602 188757 242814 57700 151746 408498 62167 271906 254289 193859 219231 279537 183233 277276 265287 256178 258951 210151 190292 242083 170215 168551 318674 365088 234054 270364 249411 303526 246278 335458 195031 173208 221508 319190 185173 222411 245025 264542 224555 386886 190423 274713 226050 279280 101465 192351 257289 157897 239895 140250 440337 192227 203892 242316 279914 326297 43213 246106 236129 266070 262333 133642 182301 304461 231924 192043 155407 186536 232985 247571 474434 340590 307973 274713 237509 394485 199593 235972 209004 219135 175143 115843 308790 219212 261418 305742 436442 216928 371760 256104 189693 373598 234777 193059 30335 170632 275568 67944 188298 442492 225646 138128 149708 153983 214762 106291 325288 202480 317874 276168 200885 262273 252320 175728 221396 191060 196336 193304 249181 436697 119554 238182 249099 219941 330066 296240 322042 197420 134031 179073 218837 196725 163321 164635 178818 166396 227822 233283 204246 191381 205720 65032 141215 205565 158565 199955 198996 200572 191787 161618 198138 142075 248744 287592 128217 168479 123798 193731 169080 249602 153157 212999 162246 215558 178517 218909 210470 67249 210059 292562 162805 135652 268488 234649 193516 249092 211731 174370 251469 248485 192994 275253 161241 217940 397769 345771 313945 232164 214828 142237 347072 206187 133207 189287 202361 240883 193605 XANTHINE (M-H) 139411 293568 176205 140964 139867 170628 196757 187415 148806 151388 125024 141114 172207 173038 78186 182707 130893 143355 157654 165952 131939 189778 114446 127560 146509 153461 137810 179377 138034 172623 164376 164260 163034 252178 181520 188872 173003 102088 262237 181348 198035 169417 144960 234245 138392 125895 222117 194859 215253 159660 182715 319911 164737 203978 276387 137491 167425 251076 123298 163480 153518 187891 190920 131374 138454 309969 52362 222371 158459 154340 206549 123300 145424 169046 143867 172543 116627 128808 125192 111625 167175 353557 169142 127567 144074 193870 234161 240974 113454 203088 107122 125750 143830 146584 182336 254798 188615 225992 178786 177965 131638 186618 145625 168663 116997 250855 154735 125522 156868 268748 118028 184419 180050 170444 153751 48442 132215 79105 156846 126909 119726 159356 154575 175358 187726 124459 124971 170423 120728 168591 116182 133480 183830 145787 194316 160034 133327 96685 127005 146534 81387 194763 146472 125869 144902 176309 145156 138881 135953 107467 158198 193412 94223 137595 132147 148700 150752 137861 111826 76431 125032 137535 125500 238903 159842 79320 134192 148568 105519 135777 171291 93291 137365 160442 94956 89694 163538 143331 98302 166957 127112 138023 168579 225014 142720 145950 131953 127040 117992 179935 150532 217346 151648 89987 202256 150403 173681 154367 113391 136556 114300 124767 90713 90158 123533 239731 113427 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 1,7-DIMETHYLURIC ACID (M-H) 194.0424 4.114 Time, min 91611 1-METHYLURIC ACID (M-H) 180.0269 2.216 Time, min 69726 1-METHYLXANTHINE (M-H) 164.0334 2.451 Time, min 80220 24-EPIBRASSINOLIDE (M+Cl) 550.2836 19.932 Time, min 115196 2-AMINOBENZOIC ACID (M-H) 136.0285 5.413 Time, min 227 2-DEOXYGLUCOSE (M+Cl) 234.0063 0.674 Time, min 71308134 2-HYDROXY-3-METHYLBUTYRIC ACID (M-H) 116.0472 3.535 Time, min 99823 2-HYDROXYBUTYRIC ACID (M-H) 102.0315 1.76 Time, min 11266 3-METHYL-2-OXOVALERIC ACID (M-H) 128.0473 4.39 Time, min 47 4-PYRIDOXIC ACID (M-H) 181.0367 1.881 Time, min 6723 5-AMINOPENTANOIC ACID (M-H) 115.0625 0.731 Time, min 138 5-HYDROXYINDOLEACETIC ACID (M-H) 189.0448 4.111 Time, min 1826 5-HYDROXY-L-TRYPTOPHAN (M-H) 218.0674 1.765 Time, min 439280 ACETAMINOPHEN GLUCURONIDE (M-H) 325.0799 2.248 Time, min 83944 ACETYLGLYCINE (M-H) 115.0265 0.875 Time, min 10972 ADIPIC ACID (M-H) 144.0416 3.616 Time, min 196 ADP-GLUCOSE (M-H) 587.0652 0.93 Time, min 16500 ARACHIDIC ACID (M-H) 310.286 23.605 Time, min 10467 ARACHIDONIC ACID (M-H) 302.225 22.689 Time, min 444899 ASPIRIN (M-H) 178.0276 8.042 Time, min 2244 BEHENIC ACID (M-H) 338.3178 24.135 Time, min 8215 BILIVERDIN (M-H) 580.2318 18.631 Time, min 5280353 CIS-ZEATIN (M+Cl) 289.0495 3.892 Time, min 688597 CIS-ZEATIN (M-H) 217.096 3.892 Time, min 688597 CITRAMALIC ACID (M-H) 146.0201 1.386 Time, min 1081 CITRIC ACID (M-H) 190.0106 1.014 Time, min 311 CORTISONE (M+Cl) 430.1315 13.514 Time, min 222786 DEOXYCHOLIC ACID (2M-H) 391.2829 21.675 Time, min 222528 DEOXYCHOLIC ACID (M+Cl) 462.2316 21.721 Time, min 222528 DEOXYCHOLIC ACID (M-H) 390.277 21.733 Time, min 222528 DEOXYURIDINE (M+Cl) 298.0112 1.564 Time, min 13712 D-GLUCOSE (M+Cl) 250.0016 0.674 Time, min 5793 DOCOSAHEXAENOIC ACID (M-H) 326.225 22.674 Time, min 445580 DODECANOIC ACID (M-H) 198.1612 21.769 Time, min 3893 DUMP (M-H) 306.0257 0.875 Time, min 65063 EICOSENOIC ACID (M-H) 308.271 23.257 Time, min 3035221 ERUCIC ACID (M-H) 336.3023 23.676 Time, min 5281116 GLUTARIC ACID (M-H) 130.0258 2.066 Time, min 743 HEPTADECANOIC ACID (M-H) 268.2395 22.996 Time, min 10465 HIPPURIC ACID (M-H) 177.0422 4.868 Time, min 464 HYDROXYPHENYLLACTIC ACID (M-H) 180.0416 3.88 Time, min 9378 HYODEOXYCHOLIC ACID (M-H) 390.2795 22.873 Time, min 227033 HYPOXANTHINE (M-H) 134.0222 1.08 Time, min 790 INOSINE (M+Cl) 338.0173 1.832 Time, min 6021 INOSINE (M-H) 266.065 1.832 Time, min 6021 ISOCITRIC ACID (M-H) 190.0109 0.78 Time, min 1198 KETOLEUCINE (M-H) 128.0473 4.8 Time, min 70 L-GLUTAMINE (M-H) 144.0537 0.569 Time, min 5961 L-HISTIDINE (M-H) 153.0535 0.566 Time, min 6274 LINOLEIC ACID (M-H) 278.225 22.703 Time, min 5280450 L-ISOLEUCINE (M-H) 129.0779 1.557 Time, min 6306 L-KYNURENINE (M-H) 206.0678 2.177 Time, min 161166 L-PHENYLALANINE (M-H) 163.0629 2.5 Time, min 6140 L-TRYPTOPHAN (M-H) 202.0741 3.623 Time, min 6305 L-TRYPTOPHAN-15N2 (M-H) 204.0683 3.623 Time, min 16217285 L-TYROSINE (M-H) 179.0575 1.3 Time, min 6057 L-VALINE (M-H) 115.0623 0.846 Time, min 6287 LYSOPC(16:0) (M+Cl) 565.2712 22.241 Time, min 460602 LYSOPE(18:0/0:0) (M-H) 479.302 22.649 Time, min 9547068 MALIC ACID (M-H) 132.006 0.717 Time, min 525 MYRISTIC ACID (M-H) 226.1927 22.44 Time, min 11005 MYRISTOLEIC ACID (M-H) 224.1769 22.065 Time, min 5281119 N-ACETYL-L-ALANINE (M-H) 129.0416 1.481 Time, min 88064 N-ACETYLLEUCINE (M-H) 171.0885 7.262 Time, min 1995 N-ACETYL-L-PHENYLALANINE (M-H) 205.0732 7.821 Time, min 74839 NERVONIC ACID (M-H) 364.3335 24.205 Time, min 5281120 OLEIC ACID (M-H) 280.2406 22.91 Time, min 445639 O-SUCCINYL-L-HOMOSERINE (M-H) 217.0573 0.898 Time, min 439406 OXALACETIC ACID (M-H-H2O) 93.9668 0.525 Time, min 970 OXALIC ACID (M-H) 87.98 0.605 Time, min 971 PALMITIC ACID (M-H) 254.2247 22.83 Time, min 985 PALMITOLEIC ACID (M-H) 252.2089 22.566 Time, min 445638 PANTOTHENIC ACID (M-H) 217.0945 3.31 Time, min 6613 PC(18:0/16:0) (M+Cl) 831.5378 25.497 Time, min 18631368 PYROGLUTAMIC ACID (M-H) 127.0265 1.171 Time, min 7405 SM(D18:1/24:0) (M+Cl) 884.6281 27.907 Time, min 44260127 STEARIC ACID (M-H) 282.256 23.182 Time, min 5281 SUCCINIC ACID (M-H) 116.0105 1.298 Time, min 1110 TAURINE (M-H) 122.9988 0.567 Time, min 1123 TETRACOSANOIC ACID (M-H) 366.3494 24.836 Time, min 11197 THEOPHYLLINE (M-H) 178.048 4.48 Time, min 2153 THYROXINE (M+Cl) 846.6236 16.29 Time, min 5819 THYROXINE (M-H) 774.6704 16.291 Time, min 5819 TRICOSANOIC ACID (M-H) 352.3334 24.462 Time, min 17085 URIC ACID (M-H) 166.0126 0.988 Time, min 1175 URIDINE (M+Cl) 314.0074 1.305 Time, min 6029 URIDINE (M-H) 242.0533 1.339 Time, min 6029 XANTHINE (M-H) 150.017 1.259 Time, min 1188 METABOLITES_END #END