#METABOLOMICS WORKBENCH araskind_20180314_142044_mwtab.txt DATATRACK_ID:1341 STUDY_ID:ST000946 ANALYSIS_ID:AN001553 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 POSITIVE MS:MS_RESULTS_FILE ST000946_AN001553_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 (11Z,14Z)-EICOSADIENOYLCARNITINE (M+H) 26912 36987 25988 53649 15381 71254 70870 47801 28098 71049 17636 53323 29697 26516 44128 56631 14251 13570 21828 52727 25054 53786 56695 33624 41531 29060 44346 37391 44813 30040 29364 28415 29822 57942 29333 30317 37598 60574 42348 26214 21821 19943 36211 65004 26872 72865 43906 78424 21511 48804 41672 86967 70037 41123 38307 20794 24068 23548 28713 22008 33174 92900 72098 34892 52406 30186 59333 35030 56082 32804 17787 37464 35207 40359 48554 29583 25093 24225 31749 73316 64263 26840 44828 84102 24497 54818 21175 21925 39762 47590 23918 66431 22230 28543 35530 33820 28689 29507 27822 26913 34492 33749 25715 26428 18201 43108 15190 48760 29398 25981 55348 18851 43098 18846 34443 36864 26884 40800 34455 33570 10826 37244 35738 30394 25555 30126 33423 61913 9660 67806 44876 34771 55072 43652 10441 34546 49234 41723 76256 29265 39212 25113 54005 66978 35399 18767 24532 34545 31104 51299 33832 39634 31748 35411 67958 50407 21389 21977 31816 40403 40750 23782 18315 16005 27577 31202 19971 33255 22811 24234 37864 33703 28992 38724 29404 42931 34587 15108 22117 18861 38675 18581 12114 31027 20977 25114 23565 50861 49292 101278 19374 18874 4598 106085 26448 26844 83700 33283 43048 13097 17892 13382 33730 (2E)-OCTENOYLCARNITINE (M-e) 173913 3609937 890543 656219 306434 6189762 1761264 2034974 266982 5136573 577490 920300 1012891 329244 286290 3598111 157003 177078 151525 4746035 339201 1598997 1770517 5936912 2790516 1067555 894543 251865 360382 599236 695103 263643 2347504 12900000 5349042 752182 11800000 3445976 1616411 1242551 409644 1916872 741292 1400018 209684 534708 3777616 16100000 358582 2370833 1088856 2479910 3587727 422684 2591721 391126 167541 429116 442003 252414 282374 13600000 410110 476719 571719 1631570 518053 2197797 2727530 612589 165199 394719 381535 876871 1286399 857635 131619 197476 392428 12400000 488402 4399696 1020575 258403 17800000 345155 3436381 317469 4557380 1073239 768946 761809 9210965 310626 7679534 370100 365969 2137891 1019925 432176 609734 1052861 805046 380400 482875 825874 1613989 505411 862013 949428 322465 7100376 495912 292017 413067 333815 1177881 742203 7421072 1645047 256617 625984 244152 1182423 524976 523990 410740 751733 1170682 984080 411315 6929242 1012049 4131336 2462523 2367120 693483 449646 404912 1539300 217282 2323038 12300000 603107 2945455 2534464 328168 647974 399705 1245609 3105980 751116 2237308 603639 131914 925653 420124 1723660 370148 325680 1438139 5287324 809430 4071097 806601 574480 309829 376581 360446 646300 1106751 1217139 1062434 3269452 16300000 674313 799549 827738 3226419 2094202 2419606 489397 630761 680661 2765158 521874 309500 290398 794877 934603 2167516 1641745 2030917 6168854 902232 276761 178974 13100000 570215 4271677 4358791 8623444 8985512 832527 463790 937275 1158617 1,3-DIELAIDIN (M+Na) 5532834 7179724 5266456 4289121 4675100 6694176 5311823 5372087 4962554 6610404 4268501 3071553 6940439 4345413 8457710 8174288 3954387 4517103 7028609 3486958 3668158 5340402 4467105 4684996 3795483 3458060 7333956 2432672 2850416 8150606 7904798 11200000 2361136 2903044 3361302 4236096 9128037 7072936 6066175 7613980 6760804 12300000 5094683 9769425 10900000 7534980 7591927 7094520 5029693 4353037 4676659 4475375 3812881 4145746 4625332 6772063 6282426 8515584 1379145 10400000 5115643 10900000 6291811 4740145 10400000 4358225 3219214 3208328 7512864 10400000 7661340 4218906 9067837 6455427 6554161 5585696 5498165 5218771 6068330 1657238 9504866 6945124 6526930 5666484 3582574 6314843 2459288 10200000 4256815 7190634 10200000 3291677 8078061 4276672 7069382 9973519 5176728 9121841 7610841 6599047 11800000 7553780 3026687 5250764 6987033 4371870 5344871 11300000 7109839 11200000 6723918 1947731 5797924 2767981 10100000 6465810 10200000 6991277 3197267 7167860 4743463 4482419 2469122 4858403 7593221 6497089 5090782 1969329 5333160 6590285 5187662 4706586 7984001 3319724 8274891 4723411 4277767 9136125 5572068 8268716 3493265 5591945 5183293 4432318 5635291 3894457 7530276 6625137 3613656 6540819 3451193 9233648 513707 6498105 3530892 4830351 4232424 11500000 2567830 5094418 6331981 3516124 8173093 6818823 3766907 3704317 6728312 6547543 4465358 9389187 3305451 5467506 2962049 3134427 2848884 6875729 2640959 7205321 6352896 2160203 3921269 8977174 3850484 1-METHYLADENOSINE (M+H) 29892 33911 31488 29338 24014 30374 30319 31160 25574 38656 30920 27554 36733 29993 35139 32879 34223 27681 22981 28779 23600 30163 32280 32233 25995 27376 26856 35457 25710 32673 22808 27187 54709 44912 29505 29153 39102 30312 30294 32860 38874 26376 25867 27606 25606 29300 29525 36421 32726 31947 28725 33696 34206 36644 32683 37106 32227 32570 36521 30073 28346 31197 32207 28869 26817 33154 34651 27424 36244 34556 35071 25940 34953 30666 32493 28568 25513 34210 34065 33323 33934 31238 33661 35672 35099 28260 33128 39219 40405 31757 28213 27182 26328 29194 29657 40941 22651 32679 35625 38701 37391 25213 26526 25921 19347 31480 31858 22354 29753 25107 26561 25820 34135 30208 34256 27336 33550 23634 28887 29367 30302 31369 31234 26568 32537 32253 35686 32733 21138 30669 30602 30874 30065 31490 29536 32905 31847 29039 30460 31327 27410 35351 31027 26015 28238 23629 32461 25781 30794 24624 25835 23409 26976 30639 27897 37213 28367 28740 33600 27474 32824 29612 27214 29100 32996 29281 29311 27172 30596 28412 24030 31654 28403 30414 33144 20887 45160 26927 29333 34988 31771 24769 28256 25747 28127 29618 37840 24505 26239 34931 41248 27113 30750 31144 28283 31307 32757 39899 31989 33613 27606 40220 45341 27128 31195 34656 28462 1-METHYLXANTHINE (M+H) 2027926 1727533 1975364 1833295 1941028 1972188 2365331 1555375 1766551 2035714 1612540 1802838 1760861 1813378 1686761 2576233 1711774 1979035 1818160 1790210 1354188 1729343 1903512 1787225 1482942 1799778 1841079 1843558 1780680 1854336 1727512 1832812 2010007 2496023 1840002 1809620 1612208 1515812 1907590 1951221 1693604 1864615 1974212 1878090 1532318 1788080 2156258 1702301 2188898 1718501 1640746 2446219 2176450 1815367 2461427 1863649 1779422 1801133 1725043 2078463 1862433 1907783 1721922 1640651 1978228 1857196 1868965 1779836 2294180 1968427 1656883 1722727 1407310 1937769 1372043 1847714 1714805 1744580 1510614 1691341 2081648 2285458 1857035 1786176 1906483 1783461 2063051 1814714 1872564 1782443 1715377 1588368 2153490 1967574 2488333 2361527 1761197 1822155 1871993 1830799 1687020 1642001 1577907 1448638 1803155 1600143 1679783 1600822 1867544 2038356 1643831 1501192 1836270 1613743 1596687 1755850 1485747 1532958 1767287 1549890 1660185 1751202 1903856 1790033 2006778 1762615 1596113 1659489 1710280 1966336 1516689 1775712 1924095 1633862 2110336 1853147 1821630 1501284 1862542 1726871 1526699 1729576 1620822 1553827 1559959 2181859 1712395 1566805 1703065 1703657 1275727 1558469 1493125 1536956 1520336 1716644 1817291 1717882 1527230 1834210 1801752 1677667 1776327 2349895 1408693 1380841 2067882 1381959 1903457 1678662 1456847 1668433 1489660 1345855 1632621 1812987 1790787 1881474 1663787 1822172 1664115 1550022 2003896 1703411 1432126 1850774 1787998 1911873 1748273 1857337 1857628 1714700 1661995 1992043 1897965 2115295 1891975 1975628 1680473 1493005 1938781 1813141 1575274 1389520 1718777 1724482 1628543 1-METHYLXANTHINE (M+Na) 48105 43503 45875 43447 44276 51643 60561 37551 42663 51306 42105 41640 41859 65520 46981 41426 51289 33319 49285 49868 47285 36272 40065 49867 43326 42439 46627 48775 62006 46744 40901 39647 43430 45793 40269 41137 47700 49361 37906 41871 54824 42837 43264 37116 61718 54720 45148 63143 47329 46026 43978 45862 49166 40599 45828 51841 49748 45428 53522 41920 42392 33055 49177 34787 47312 42349 46662 37346 45220 51825 56345 43761 46519 50715 44874 50380 46767 42664 45339 43360 51955 61235 40808 44969 43677 48269 44117 41778 40343 34440 42928 41069 44043 40914 42642 53590 38055 39817 38365 46728 41841 37119 50122 39285 39490 47513 37101 55323 43871 43549 45525 46850 52332 45882 45999 36479 51376 46537 35605 50564 43682 38490 44497 38786 36785 42501 54137 43665 43609 29186 38991 35752 37342 44407 40769 39404 46901 47355 42497 46268 58532 37148 38945 58019 35349 51809 37192 44847 38113 39261 37357 43881 51799 42357 46178 37560 39993 36544 47104 51719 45578 52473 44091 43118 44174 51200 49827 43420 37835 50599 42455 42388 42388 47755 40476 24-EPIBRASSINOLIDE (M+H) 825184 751517 803933 808060 694881 845592 903054 819309 737647 825378 785243 777710 756552 767098 700827 846821 763638 751357 834675 852219 822963 821879 897641 876004 875383 809774 833133 811840 827319 751703 834286 812223 828171 844376 817121 789464 872691 878840 796532 766730 747866 813164 799850 752600 801673 779865 878017 907311 864733 893917 859268 886031 918370 847683 905070 833163 895592 864050 892223 854537 828740 921372 826802 884021 849302 882898 861734 896476 854182 835032 806439 896141 910910 917040 906265 900384 858783 818041 831246 850861 894537 831388 876884 838164 883135 867591 852615 801427 919441 816646 839415 847088 938052 864091 933467 844225 866055 917698 894560 789730 817131 815889 835811 834114 800822 729732 848554 773483 819599 764587 817886 884016 800620 771288 783361 820595 815109 805454 857708 819259 808225 766055 819486 782459 741634 729231 737599 772118 799743 849025 771035 887641 785362 823764 835802 800808 709978 798657 790936 787978 827921 775248 865377 829133 830681 842380 810225 742445 739562 808604 797922 818577 775239 800104 814393 773431 859833 808664 743754 757129 733907 803955 771658 787768 736741 755187 741926 819536 788550 763961 801230 858780 824928 834585 856063 804699 736741 807651 876601 845886 838760 790092 802349 771108 838851 786800 746815 825291 840814 772569 769585 835067 863677 903888 810412 734498 847831 883640 813526 819163 833872 869749 867052 751309 762525 738393 832077 24-EPIBRASSINOLIDE (M+Na) 377023 342060 376450 360069 331214 395175 412862 390182 378412 414561 368446 335414 313308 319334 357632 379719 351040 338783 390879 402069 360697 387169 435099 401193 395527 377204 391038 356825 379396 343047 363921 364390 398428 374675 356019 346855 426206 386317 361289 347706 387062 363963 407503 341171 373386 339733 392144 394596 392194 393506 385700 400466 435693 400096 429699 418352 378096 398961 406277 432522 417391 442716 354275 428236 397744 410285 378416 423687 390568 370493 407859 381110 419132 436741 414638 409250 394373 374831 360345 413412 392146 382860 397519 372719 415438 389556 386919 355712 430217 365523 379749 373569 440580 437533 441008 398112 404822 413961 448087 373783 407059 410026 377285 380338 367764 334441 378972 353884 372736 350619 387184 425908 381274 388800 365250 353946 378346 372621 402728 381939 358585 356717 364681 353716 376851 344025 383338 394674 398534 421279 377170 430606 354605 369735 390215 371916 355723 355905 363818 362971 389375 364079 418044 379744 379055 402023 380464 379425 356533 380998 364915 388087 355749 364416 375551 394364 386817 370400 391981 348596 377605 375965 360748 352667 370332 388438 382226 386569 385091 390338 392664 393296 404707 381911 419448 375287 379309 408756 429251 391183 380182 392245 400107 355850 394391 391657 392795 378395 423338 396975 359477 424958 424462 421286 353326 358480 376992 371013 365882 363411 387313 396982 379905 352978 359355 377040 386581 25-HYDROXYCHOLESTEROL (M+H-H2O) 11109 19028 4392 2707 13583 12197 18889 18263 11879 14263 14586 12583 12446 11502 19727 2076 16382 13331 19465 11740 10052 19762 17489 15006 5181 21481 10879 14655 10722 14385 13496 18987 16254 15405 12099 6099 13599 17004 19477 19953 11763 7349 10918 13422 12238 12264 10738 19206 17595 19207 22541 22019 14861 12819 12758 16842 13886 19548 21243 14012 12067 17639 14496 15423 14391 19422 25541 14073 9001 16372 20602 14252 5229 17998 23357 27257 10586 16347 14444 11574 17609 16295 21483 7918 15746 12018 16269 13613 11261 15767 10523 16008 3603 15211 28731 15103 18560 14065 20743 19531 17909 18625 7968 14520 10473 16763 20798 18471 16283 17778 20271 23252 7172 36187 18094 21875 26866 20923 16413 21677 10497 17274 5021 28078 19686 7091 21034 23097 5895 19663 35195 26928 16142 18573 14561 19467 17110 27389 22894 30995 17046 22962 25511 11050 18521 40884 8829 25779 15190 30257 10364 18737 4792 9990 10740 16511 25349 14399 30034 18955 15657 20229 26185 2-AMINOBENZOIC ACID (M+H) 243589 299908 256373 102590 153392 190752 455174 93766 172144 269988 142782 300683 89461 146718 94272 145034 101458 104376 156628 49778 259329 263672 162580 538565 98706 148306 124112 122175 127802 162346 213737 294808 248035 267360 135219 110668 165504 241875 178285 157424 115972 411227 135286 311639 161013 155548 306019 110009 101988 299710 258807 342392 285608 139554 317323 133438 280740 171473 154649 123209 161847 279847 241911 147267 184932 127307 161752 132924 167738 218675 155059 198803 286691 292468 192547 57788 190830 200338 225206 141640 116018 34680 175268 155183 108198 214034 169814 263749 276870 207600 309428 293949 190830 180262 120489 89552 227645 140724 168993 143694 250518 177530 134371 180006 150850 179608 224727 270244 274972 269082 192663 190170 146153 368660 210309 228232 122634 193302 105659 185440 152046 170187 145449 137327 173146 143233 154531 182420 165247 149100 153486 227447 164424 144294 252428 157030 163291 165622 100461 150822 224361 165619 75897 133531 124324 96422 28561 157063 205132 144919 162816 120690 163344 147846 2-DEOXYGLUCOSE (M+Na) 582859 874373 477645 590201 584790 1079428 650182 912322 520984 544545 875141 641313 808905 792036 751549 1041019 413264 475134 353291 772441 488975 478569 875261 487227 568263 699480 707992 682201 634607 653952 621547 713559 922883 636209 952783 865683 455846 1188900 585248 889433 814935 717628 524055 724429 752289 378013 1019076 811379 574960 587580 919474 710359 940707 749500 1079811 859621 486633 671008 545347 580145 1049638 690195 713191 626436 655055 849975 847848 769022 928547 753254 748845 672944 564184 706841 732152 588181 759030 793231 445428 884039 728221 660470 752150 703083 932201 916634 454632 701599 620272 517733 789045 806079 804777 415726 479623 870835 701246 738454 349424 774002 824662 475080 627119 607292 417671 450783 737725 789856 800481 795122 459706 666619 521920 868688 936981 920164 842497 1022716 757590 634800 419014 659226 790036 618413 955119 840571 910120 649842 639125 651728 760707 947381 670712 631986 872309 504008 666913 340153 583151 893935 817920 800495 690457 651014 818707 883242 628010 642573 562032 555783 441679 567034 863173 808113 731829 1274466 673238 817781 755861 562039 677943 663991 785385 591708 541345 782633 773180 602747 1034531 745942 632679 739215 918846 945244 692629 788693 538692 757554 720669 944662 773462 802298 1115921 580215 625305 752948 620962 673418 938690 1027494 818979 424276 679816 664011 1054512 914107 650260 994395 676633 654377 716022 562697 453170 1047919 642686 875405 487463 2-HYDROXY-3-METHYLBUTYRIC ACID (M+Na) 179944 212288 186212 158433 144303 160144 217265 133830 130058 149676 154792 153739 143872 161601 199979 399689 80375 140141 84167 215283 95879 142097 155365 95484 131181 268030 104524 265184 175575 144690 139209 127085 115849 176774 124258 175490 157105 220193 147170 135962 132378 199038 141754 374085 108482 161359 151136 145650 172928 252970 205788 199305 159966 203079 197058 218593 119459 95267 150885 159759 164376 139457 91149 140685 177113 224622 178641 247421 261167 138703 210357 105879 117636 183644 132395 96899 286139 121991 93440 162650 229249 254891 85658 235532 130280 232031 125975 122789 107514 239563 64438 128079 145654 138761 164207 265137 192370 111436 248589 209339 155282 186873 104391 218313 181317 102405 180457 342708 163894 203970 138382 112348 310553 118107 154294 143667 155731 110116 348453 115678 186991 171815 115957 76151 127132 227189 278651 125072 111684 605661 100158 172365 183989 171641 118420 108809 173029 95264 150744 198932 144320 172793 155051 102298 131997 131730 145310 65199 157616 180854 106414 162753 150403 148840 108537 181599 200782 132640 173186 131778 214238 192681 183169 129685 73938 136297 221919 85454 135084 98176 192619 138592 155760 99885 117000 191260 165849 65403 188297 217722 174336 131871 142458 111499 97382 122201 160017 137279 143973 173475 260945 154813 120318 131198 278429 176227 206480 167951 131553 97189 210150 101945 172184 94996 266839 181427 153461 2-HYDROXYBUTYRIC ACID (M+Na) 251060 372121 354277 369966 324263 429936 532527 322831 211581 599055 279847 210133 230803 232776 360232 477683 197764 278402 201815 378834 150324 413222 269777 202661 187682 321102 233787 262491 215354 358127 235465 155544 190087 360764 290050 414087 208438 229148 455492 237265 258973 366505 289367 357614 234052 312584 378834 369789 230570 251847 287535 215020 403243 204610 363345 226522 201678 250209 192956 239315 280522 296433 191579 434963 345057 372464 294556 344118 295986 320410 323514 197637 185969 343978 363264 242126 207501 203846 186784 297448 380976 435927 190501 299448 140350 244629 211822 252767 286842 306154 207475 273312 320119 388495 358283 242327 224442 280854 264021 298711 204172 268323 203884 216508 225793 253084 183561 352695 350670 231133 265171 236940 334564 285752 164626 233198 317352 267734 460702 213125 167905 291949 394483 306550 471741 442638 434401 201494 198833 309871 211593 396226 317055 365209 351642 127576 351425 303336 270711 335876 193821 387945 286999 176102 510954 188696 223894 199030 348087 274041 298331 347733 238912 208452 202194 283118 247889 213056 334901 207076 349858 340444 370676 248362 133217 214327 159534 141920 214438 271155 167806 197959 220566 342213 279594 252428 334903 259115 418279 370022 470290 176101 356762 284081 238328 408774 199941 226448 302539 295650 231415 186003 199937 298434 371873 317090 189349 300766 152541 126549 380880 286230 229459 192207 556047 322181 401974 3, 5-TETRADECADIENCARNITINE (M-e) 50346 831807 584981 318761 330745 884430 704165 133924 223350 171378 191930 126216 115931 47572 143762 116661 108110 894934 774798 248644 252049 162557 141378 183966 199551 71721 415959 206644 1674508 331472 143843 491611 313033 346453 104569 227921 83086 553606 603793 998718 513483 857227 45470 127966 71761 107595 32555 175055 102324 283705 189659 925047 166465 613016 726938 139529 62351 56230 110012 293875 1017729 132301 135824 50471 233870 133510 1042015 494052 160572 323277 339769 89572 353238 116238 135233 222787 113649 275705 1201921 391996 111336 181007 395894 278598 71531 245896 186727 1476454 85762 963801 218077 300277 174782 154405 146819 79412 669487 247500 227038 94014 249141 166868 246055 545955 222797 142070 315574 372630 491677 177360 1050314 722775 1076319 2289059 426289 290856 326241 239772 232737 896393 127813 2056571 845508 165110 271151 261579 657746 584575 407507 1274044 469526 306490 272720 57655 375533 208361 47631 340001 1177982 160561 321780 142581 135272 55661 858259 77403 364942 324924 571211 247829 1529527 437369 192930 219575 492809 1458673 1176315 528254 353452 441261 1867746 375811 97871 77234 133294 252636 1340208 447496 721877 118957 620837 80743 96304 860555 1900139 866686 247828 238107 343132 504502 3-METHOXYTYROSINE (M+H) 26895 24078 25339 33559 22332 36683 23673 27424 25829 32360 27347 27266 27714 14741 23591 22027 29864 29069 19569 25167 32686 20545 29021 24482 27928 32983 28069 18382 29839 22846 13025 28019 29395 21394 32077 24574 30565 11942 30387 30811 33991 11301 31084 21168 31123 20499 30849 30013 27129 17509 28303 28511 18213 29382 22377 22350 29653 26522 30725 24683 29730 29907 29930 32508 26080 26347 22922 30234 21698 44695 15906 22155 42159 37393 22914 31814 26119 25618 37140 29232 32914 25194 20765 27276 21007 20957 9027 31196 26703 33401 26400 36623 27447 24173 37611 21676 27805 19362 23366 30079 23708 17437 18049 26159 22170 27672 19910 24054 22727 17177 20836 10246 21020 17444 32440 23578 21823 29983 25865 24454 26097 21598 25408 28332 29828 22302 23277 23209 28494 17845 21268 29724 25443 24317 26417 21117 23673 20935 27793 22819 18156 25825 20451 16154 21643 29998 24951 18758 28386 20563 8379 32796 18001 24613 23749 19058 24440 32495 22820 20436 22977 22087 19514 16998 13527 25556 21454 17235 35263 15403 23084 23904 29311 20396 15219 29562 19813 31041 21865 19296 32260 29613 29919 29511 22326 21454 26693 19256 28703 32685 19146 24638 24439 20036 17519 27635 5-HYDROXYINDOLEACETIC ACID (M+Na) 6888 7403 8951 5532 9514 5010 7271 5058 7969 8818 9020 8305 7433 6796 5357 8292 9543 8304 9742 9647 9931 7765 10256 8587 8513 7743 12789 14138 11732 6386 9456 12180 10531 7878 8230 4574 12904 8484 8197 6523 6203 7481 7466 13397 12551 7702 7873 8922 6157 7342 8783 8349 8747 7646 8370 5866 7137 11424 7741 9997 13194 8210 8877 3228 8672 7816 9248 6638 12310 12326 7189 6837 8968 8438 5425 7385 7234 10850 7300 16215 8463 6638 8338 8489 9081 8508 7440 6756 12776 8468 7818 8821 5889 8005 6979 8708 5384 6239 6362 5929 9303 10818 11181 10123 6701 7706 5991 5964 7891 11527 8639 5913 11542 9514 7074 6795 8951 5744 5910 5937 5155 5433 5110 4969 10959 6495 8113 6501 13491 6634 10422 7760 7139 8844 10722 7408 5637 4636 4712 7261 7058 4824 5-HYDROXY-L-TRYPTOPHAN (M+H) 38411 41938 38127 31763 33763 26953 42695 35863 39008 44802 34605 38105 41398 37141 37358 39862 33799 35962 35436 38978 27078 34258 34604 15985 25778 32876 38524 45504 43953 40801 43643 36580 44856 39668 30569 51245 19547 29548 51077 36949 43951 42287 39769 41328 32777 44975 37882 27889 29614 39623 42622 37508 36807 56726 30797 46323 37827 34725 35562 35495 30944 31246 32222 42577 36508 26829 39335 35193 39860 42192 45038 34865 38124 37250 35530 29700 33871 40020 35320 32908 37367 34294 36259 47668 22097 28150 36304 18924 35923 48130 33242 21628 35652 37271 36836 32632 32258 38209 37634 44247 36072 38955 33527 29447 28749 37406 28850 41917 27098 34654 32901 43526 33575 28720 27946 38834 34150 30499 30778 33811 34184 39082 33804 35221 25851 27691 39928 31122 38996 38811 29915 36678 18607 27951 26872 28937 39162 42968 41335 37288 29156 36975 29834 36057 31393 32373 31935 36909 35260 24280 30516 28717 34423 33054 36845 31564 30834 55093 33638 50923 38449 32831 31712 52427 36698 36832 31661 42061 33348 35656 26716 39023 25196 34114 30165 34458 35524 34598 33779 33804 34625 32808 33971 19672 29771 36775 33217 26989 43933 38129 36459 25455 32894 38108 34915 30432 42611 37490 37698 33289 25317 37595 40790 42615 5-HYDROXYLYSINE (M+H) 9746 6351 18832 35609 19888 10942 12395 11340 9012 32711 7233 7892 51334 18415 12666 52859 42352 60161 37558 9976 57194 39434 70928 69708 30969 19600 27793 5'-METHYLTHIOADENOSINE (M+H) 14624 10304 12295 7249 12154 18264 16959 15049 15387 8895 16040 13180 9221 12652 17258 6386 10547 9023 12397 13266 11731 11010 11258 9073 14353 16762 14881 13610 9802 7919 9148 20818 16461 7873 8272 13952 12938 7353 10807 13760 15284 12001 12482 16539 15716 14930 9144 9731 9878 11940 15414 8556 10443 2249 13082 6137 10288 9929 9109 6522 6808 7929 11323 8880 12087 7121 6756 10807 9974 7190 7225 7814 8052 8470 5502 10698 7176 10413 8493 5230 10989 7838 9292 7941 11157 8963 7447 1117 6788 2126 5157 7071 10313 9821 7631 3309 15758 13467 14654 16560 9126 18296 16637 11260 6872 12728 11861 10012 9518 11752 15811 17228 13118 14551 12572 14370 9193 5987 9099 9934 11306 10018 12777 9436 11696 6676 10889 10400 11254 11850 9538 4684 10082 12704 22928 12675 7845 11297 13430 13041 9879 9276 7045 9493 9728 10692 7873 13221 9946 8482 12276 13172 12051 17039 13803 15949 15719 15971 7496 16538 16743 19850 14620 20836 10773 13639 15072 11714 13777 15484 13256 16947 10033 14368 17025 15200 13205 7502 13415 14233 11158 18419 21309 12869 20065 8852 16661 11849 14823 12813 8517 10154 22988 18427 18827 16428 18180 23948 9734 20124 23614 ACETAMINOPHEN (M+H) 2093780 682369 2413 3643 15863 30064 439412 321812 406874 686402 89485 7268 181377 25040 7186 527282 25595 105336 ACETAMINOPHEN (M+Na) 2307 3082 12067 1585300 636787 5109 9946 1929 4119 2691 2944 3808 19606 3586 3598 2510 54647 2541 2768 20759 1949 3104 2962 4293 17887 2830 4020 8320 26549 6051 4303 4764 396145 3607 2019 19153 5077 49755 159473 3242 14176 2838 296746 3553 3927 5580 5581 3117 4868 7509 4672 3664 2523 336517 6874 2656 2911 3893 720830 5689 93381 3341 5471 7631 2751 4544 3760 213290 3822 3016 2497 4929 3933 3137 3810 7021 61698 5434 7488 6091 3713 3354 4262 4010 492598 11106 7221 18729 107050 3303 3102 3660 ACETAMINOPHEN GLUCURONIDE (M+H) 224518 1488 29178 84775 2891 3961 ACETAMINOPHEN GLUCURONIDE (M+Na) 442216 366494 4812 36044 138247 134309 231403 18504 22527 8035 79304 9170 ALPHA-LINOLENIC ACID (M+Na) 35244 14658 14889 25299 43079 23487 47393 17134 21411 18580 11729 15445 31987 25290 20603 49681 8764 15981 21718 22574 24071 15553 32384 39091 42093 19842 27411 16858 15842 23053 17325 51378 32278 20770 21817 24305 37290 29768 25818 30084 24467 31753 26726 36936 13351 25408 13441 23236 33578 28161 18518 18865 34449 28032 19307 9380 12389 13819 25843 20342 18776 19021 19567 23475 12077 24474 14741 17195 25183 28226 22769 15446 18232 21117 24871 20012 14596 17890 18514 15057 25977 13808 23147 34273 9979 18208 19605 28689 24761 10033 17317 21075 16170 34237 54811 11340 23614 32754 9996 43165 16050 20904 15527 35278 23544 15625 22331 23453 12765 57251 30594 45391 56712 35300 28095 34677 19365 23124 26691 24248 12805 16010 13596 10553 36855 12484 18787 26894 16410 41990 17770 10280 33941 7981 32257 22014 25731 9962 14909 33342 18465 25097 15517 20606 12460 14212 9139 28577 20155 14617 18370 5472 28489 ALPHA-TOCOPHEROL (M+H) 130206 105103 132640 91643 145046 134623 154910 145127 151426 122577 132213 95552 147090 108571 134579 97800 143885 154594 167416 139970 87471 111773 109155 84620 130413 124665 123806 113139 130127 171076 162424 86374 104289 110514 65974 120595 95686 84361 108216 92276 127266 115886 128915 148169 122531 121268 93020 113203 162173 148254 154734 145736 118522 127011 164031 129839 150499 153447 137507 96343 100803 158519 105546 150092 145091 89550 147297 88627 127441 161594 124359 99253 105564 172099 119197 124816 142212 134904 95832 99379 171460 128072 143978 122254 99408 116965 125825 150143 64937 150291 120297 134742 117534 114903 117528 130983 118011 121236 156178 148698 120960 107896 136516 129841 145198 115986 130670 118513 113606 115833 94185 142111 131786 94291 119717 123668 118222 105427 114166 134515 137445 151427 125662 133904 155892 125668 146516 122525 136879 139705 112384 132659 114435 127684 156459 146640 76859 92413 162176 129703 90255 114116 102869 186343 117529 110727 121850 98724 185212 131758 135535 161558 117859 131432 143526 175881 139134 148187 127833 112279 160368 125425 111969 112983 132895 117083 75922 125505 148479 88980 151898 125179 116577 104587 101560 146394 154851 106611 141446 107538 109968 114645 118130 127506 107411 77946 111406 127158 114202 202521 92177 118375 121376 108936 93570 75890 95135 108509 95327 97772 99695 75561 96123 93878 121167 181400 124587 ARACHIDYL CARNITINE (M+H) 15628 9524 16526 27165 13794 15936 10729 13214 17477 18745 20463 19478 15966 17064 19376 19011 6985 10371 15082 21652 15335 11685 16589 21309 15102 8036 19315 23980 21270 15372 16862 11015 11194 16011 8047 18306 20069 11410 11902 11997 22549 16147 18335 21672 14217 18009 9041 12173 13357 13669 10627 15844 18730 13258 22300 23856 21788 11779 19556 20602 19721 21616 14972 2778 29017 14757 15396 11403 19513 17605 27512 16610 15794 23673 9272 13571 15420 23990 8451 12504 10317 28846 19350 9944 9755 18451 18750 12533 13329 17277 13171 16563 10522 16792 10639 21518 18545 23965 23572 13670 18627 20270 17748 14431 16715 15494 21934 16285 10847 21353 19654 9794 14268 18038 13002 14612 20100 12371 15123 11494 17082 24175 20714 29075 19020 9115 22376 8887 18860 11621 21155 17000 21753 24086 9646 15801 16648 36901 24623 15524 18136 14284 10989 36952 20618 19306 15905 12232 23678 10678 12973 15428 14998 8616 23171 22598 13287 8991 11888 15120 13765 12809 23388 17847 20324 11754 19820 13474 9167 11620 8065 14739 10387 16855 18355 20485 14492 24328 18236 20958 15277 18797 18426 19770 BENZYL METHYL SULFIDE (M+H) 17442 38913 15058 18451 13494 8872 12348 21384 14146 15385 14100 11019 17891 14544 21740 23848 16069 25741 17083 15425 16355 14090 14969 18192 20494 12208 14263 11495 22692 17283 17242 15078 17226 28621 23430 15864 15273 26100 22787 26293 23488 24730 31400 25762 24554 23225 29617 24031 22763 27814 24258 22723 30694 29584 25350 29497 24394 22200 31531 20386 30293 28435 23310 20000 20299 23203 20273 16194 14354 12812 23431 17436 25596 18596 14898 38900 16000 21100 17316 18094 15485 16516 19805 15907 19376 12874 16965 18656 14723 16523 14009 14041 11314 12441 20859 17619 19206 15800 21240 10449 18797 18144 13900 13372 8883 7921 12793 20414 10755 7053 13340 9723 12101 14977 9146 12335 9296 16062 11121 15283 9690 6420 9137 9816 11828 8817 16700 9765 12800 9008 19441 11726 15200 12206 13452 9857 12081 10165 6720 15642 6997 13957 13851 14800 15092 26166 15630 10403 12584 6385 17739 BENZYL METHYL SULFIDE (M+Na) 16542 14416 15146 14246 18013 17829 19355 13506 14451 22366 16393 16341 15290 16005 15646 10847 16080 16001 19216 16687 21785 14407 26483 22613 29387 21670 25042 23337 22498 31825 29461 26629 26439 29515 30784 22446 22260 28232 24667 21872 23021 20331 19810 21750 18962 11297 16373 14213 19285 17648 16830 13633 18725 19691 20413 19219 21462 17656 11293 11986 21441 16318 14535 14637 15874 14477 14631 8417 8238 11041 14263 14883 10775 14790 13145 13347 11917 12544 10168 14781 12353 8379 16513 14031 13032 13012 11243 9101 13266 11972 15090 12780 20929 BILIVERDIN (M+H) 41733 66257 163108 27983 55713 65519 92576 59292 121629 55270 127916 54946 82810 24595 179959 92131 117328 70746 98325 57109 185139 227031 55683 65424 63727 64845 88460 51826 50434 62160 50571 83171 85981 66293 61911 51585 300803 119721 66943 135003 96504 78892 99504 59896 64635 62459 57545 48165 111321 212698 266804 51685 76799 64853 66904 321080 224609 49415 158447 90238 71089 147359 42914 48256 44130 185704 186893 76499 126899 79218 70518 60746 71417 49547 99571 64650 57732 323128 404358 50353 98894 96927 240217 93015 69367 58579 195745 59456 116781 306923 57234 43630 47131 60456 41681 101574 60212 57684 24509 82435 102009 145363 76706 399008 64858 274506 94031 204863 51224 54924 46335 77189 270725 56209 73699 98203 88833 64998 68026 81521 73157 101810 65708 100613 85042 48519 50199 69570 438410 59880 45883 78338 140616 61484 52527 83243 108444 44297 94512 49595 55653 49565 74813 79482 86384 251117 71099 84108 43781 65780 26177 48634 53760 BILIVERDIN (M+Na) 1868 2141 7543 451 2105 3218 1775 7049 4262 2880 6188 2838 4478 2364 2882 8877 7663 1457 1718 2780 3812 1713 1199 2037 1685 2462 2939 2826 1540 12182 4401 2353 3623 2817 2633 3551 2444 1836 1197 1585 3314 8396 9801 1616 13347 8094 4264 3069 2463 4140 1387 8358 6009 2052 3792 2115 1843 2516 1590 1347 9175 13557 1784 2562 2688 6047 2224 1894 1288 4403 1967 3777 8638 1136 1115 1602 1492 2015 2463 4279 2107 11176 5783 2354 6278 1429 1061 1757 5510 1085 1980 1661 2118 2345 2067 1277 2167 10584 1655 2564 3028 1772 1822 1920 2762 2968 927 1563 3045 2327 3334 6910 1942 2528 1472 1356 BUTYRYLCARNITINE (M+H) 77135 1175604 287373 228012 135227 167045 112209 160461 234828 293975 226778 159504 118626 52382 278309 108190 166525 152644 94070 322676 344537 220096 655444 327909 382933 173839 936744 181143 264887 1216185 179762 800743 766275 710798 103502 179176 465724 566969 274973 852121 576584 433353 210652 85909 154203 214631 316457 259304 421966 186114 297013 150132 185698 236303 498104 198482 150582 108373 433016 434041 568471 188569 82714 146975 223923 203897 854984 521501 561502 141040 68170 159413 341423 157952 239802 151280 121263 218570 116877 331470 417838 263400 156848 211673 154264 400302 136058 407103 218936 186935 285868 559111 133330 204278 160928 577491 186619 253908 116751 427137 167902 127513 281918 137184 111892 178109 262753 231073 233900 261023 543622 642544 140569 194079 265795 350534 229907 400378 172334 178489 366750 364159 590844 121784 189965 273996 245023 790838 291988 146994 628710 388611 201866 287201 176111 282908 124673 306473 503430 191861 141677 280637 137264 313877 296793 228947 248242 194640 471767 114511 430525 265885 280386 263510 149217 244231 361168 196037 654361 257161 2132970 272209 176906 181356 79284 300960 122438 215727 99489 294634 153083 227012 151772 285639 157020 106465 285309 220109 532847 266462 CAFFEINE (M+H) 157495 621385 24470 5159 59955 625998 276922 54847 15256 179529 1700301 813558 721628 31142 251611 1826773 46223 12580 592568 107809 1156865 42248 1348808 1176650 421641 357903 596703 1668094 8395 9482 1061260 1029871 1806751 18261 6881 321610 2822311 84865 347226 57499 825898 443078 151107 164323 196147 614125 20966 745906 99915 571398 46765 135986 111764 108882 1081479 914158 1188370 1469006 705307 299538 604301 750826 65098 1350261 2460940 119527 626052 52547 42016 78666 64487 13175 710192 80572 1209553 926669 1849320 50082 460454 1467690 128926 12020 261346 190684 525482 29960 359102 315485 590607 126984 1785560 810045 20468 1000577 74116 86500 530384 71679 60596 161138 466595 90907 159830 566970 244872 2044588 867694 8082 347061 132503 547872 443710 1532432 1104345 330587 31264 3019285 565189 80671 261779 4023634 13196 201134 78071 466796 584517 287590 279724 16061 121526 96425 50435 142505 722463 317786 141046 244844 119097 52100 66476 306654 149719 669227 28439 584373 108070 157102 153428 729520 283426 1069498 305276 939925 221963 105426 61694 61342 244995 375360 291704 50529 28784 374533 457370 9104 340689 58477 79836 86025 39506 88392 228822 86482 365997 64156 146920 204530 1567532 333355 5978 1451507 20268 51862 16344 24430 11241 891057 41347 285562 387359 34977 CAFFEINE (M+Na) 22047 78017 2938 3632 84017 32361 6324 22504 241426 107184 95789 3343 26253 241057 1565 78252 11677 155759 180073 169012 49773 40702 80374 240720 558 146314 134240 251191 33316 366622 7314 45644 4632 107795 55281 17132 22128 18583 82129 97763 7582 74476 2665 17038 12209 12687 154485 119437 179399 218503 103958 32497 89633 107593 5715 163516 274600 12559 94482 7294 7934 90385 9972 172087 132911 244723 51067 171083 10026 33155 23183 65451 3330 42603 41971 84306 15641 206445 108422 1621 147722 8170 9239 53861 5056 11816 65521 10624 17205 73672 31236 304178 120459 39492 15795 71033 54536 218513 142676 46798 3335 324508 83197 8213 34604 502503 19869 53199 84783 39892 36505 14479 6679 15330 98708 42336 17629 33975 14587 4647 6207 39113 18370 88615 81511 15508 19797 14204 117817 30631 138711 40752 122293 22802 12957 7153 7115 23366 52492 33332 2939 49765 64366 40668 6572 9362 6227 10881 30369 10620 50623 7473 12774 27507 219906 41319 183055 698 121671 38739 56888 CAPRIC ACID (2M+Na) 36616 27126 44826 85595 12260 21279 81564 16530 21999 55584 56704 93286 46531 37464 22865 74671 20638 33229 32041 76259 107499 97113 11975 80314 140440 22555 22886 17269 122466 121490 8853 13265 15731 64909 17004 47242 62510 46174 50382 83799 70484 19525 11007 16907 96407 17712 5548 98819 38094 108241 29522 7232 33610 42648 76847 86726 66962 26347 8573 57314 30161 132170 68272 7202 75589 64639 63367 69020 51772 92140 97180 44497 87811 37196 83904 45429 58366 76997 137962 85262 82843 54310 27893 72434 113661 40703 47008 CARNOSINE (M+H) 71266 32517 28414 66403 19545 15211 6118 10133 21321 4451 6623 9256 16860 40594 10396 12283 5584 10692 10337 5048 11582 15744 5270 3481 1631 4648 66356 12221 16006 7137 21578 10950 11236 14312 15664 3911 28321 13309 32829 30715 26491 29626 54247 10391 8150 19575 23304 27261 6838 25132 22594 29562 13964 11728 8902 25880 16041 9746 13026 13039 40719 39484 71762 CDP (M+H) 11722 19144 11666 9794 23269 47487 19899 23069 13735 10426 7564 6906 10340 25600 35210 4777 9996 14883 16843 10228 28274 15641 47926 15754 27035 13079 11728 16654 8391 53203 8791 12053 15074 8739 20795 18846 13317 6671 9453 29355 20985 50804 2691 71550 10991 10951 11173 10639 8844 62058 7577 24250 14796 11368 10659 15453 16359 10161 51782 9568 12441 12605 8184 12931 10756 10612 12421 11267 7085 12305 16141 20347 14728 8088 64053 70040 7528 13234 59656 34425 10218 88481 63146 64781 31352 12220 25578 13400 13117 64653 CHOLESTEROL (M+H-H2O) 933963 1354575 942685 990914 1097774 984607 859347 850388 939165 895875 1136348 1054748 3026590 1072786 3019578 877069 930164 971836 881214 846837 1265364 855625 877760 1037616 951759 1517537 1025718 842108 1064201 2963690 1195119 1060764 861259 779081 659696 906848 1034684 886355 1356401 1335345 2629141 1448016 1004804 960985 950615 879952 871264 1022612 819586 1090511 793504 718665 962866 794259 922587 1205080 888018 1154127 952566 976280 878012 1125177 905817 1112510 942042 511791 905983 1050729 1477499 2304896 2191392 910816 985159 1043471 810524 1078530 919473 847212 927116 1023882 962340 789506 789276 896761 1104116 816372 1610951 2418900 742782 1016069 1004961 1208657 935716 1163196 943488 1225923 860811 760484 970511 746617 2778126 1047938 1000669 864132 937208 1562265 898954 976534 1534648 1053409 1025886 941390 1137749 787219 858801 905120 707872 990350 758921 1039648 872145 2299657 919878 1553090 2629533 848103 714619 1043091 987964 894216 1000060 873539 1488419 752386 870354 859497 854325 875281 2540193 961688 932340 606318 992496 939193 720145 841971 836476 1145884 1875591 967505 1546865 974952 1473187 954625 947405 2764427 989129 1665951 2701369 938328 2167676 1604555 951386 1951665 802539 2236962 1861447 857974 923869 1233280 1001941 836182 1140417 957987 1063766 1042811 820166 1281078 1101798 882137 1949646 1673937 1711483 1789976 836612 1641818 2636918 927401 996734 976981 1872818 968013 1039809 918828 1268878 1194727 1703427 836373 896489 1781200 905744 1708456 898574 2117670 843169 757298 932172 CHOLINE (M-e) 2948 3188 7259 4923 3897 2515 12039 1747 3216 4875 2956 3245 15203 2494 1499 2937 2145 4482 3880 7183 3322 3543 2194 3531 4295 3206 3330 4546 3296 2507 1026 1886 2160 6577 7109 1564 3651 4050 1458 7811 3389 5458 2851 6422 9510 11551 1951 4132 4255 6078 1896 1944 1916 3165 2564 4235 5284 1906 5455 2769 1323 2727 3854 2182 1596 1615 1806 2102 4270 4948 4939 4387 6213 1937 982 2251 2321 2834 3004 3870 2774 1891 2249 3484 2551 3633 3860 3292 5107 3553 5083 5724 1339 2928 3623 3757 3214 2234 2611 1603 4859 6585 3666 CIS-4-DECENOYL CARNITINE (M+H) 162953 1258585 1227807 815536 447114 2513355 1280614 975123 345905 3860084 403108 402968 576958 409925 167689 1157682 160498 307706 314903 2336398 341111 1189185 1691143 972433 1583578 518170 834799 436995 352926 258867 287525 176244 1199592 3299901 1375627 419172 2040648 626011 1832976 715119 266036 795531 777229 543483 224555 341536 948775 2506200 229711 964634 750499 1059015 1803346 973079 1150875 140309 288952 189262 216713 89662 693341 2874725 243914 645138 423689 1164096 398461 869200 1054815 280311 151177 129179 237679 436702 1111377 286853 407190 164119 386909 1866684 399193 1513237 520852 276534 3639227 493050 709880 221348 834329 406845 216498 279601 1696257 471692 1214139 269782 513617 1853297 950041 156309 551028 840988 671025 235632 534357 379070 2330976 222718 1210221 520946 746738 1531178 267240 307094 315322 173237 828006 685826 1143561 690890 140555 494747 285587 389856 569097 636578 204453 1129841 853814 956386 450865 3283047 1004353 1186239 818954 3046357 895285 585155 633504 972646 331828 938400 1613783 342538 1930986 1328958 448191 747739 285887 878050 989598 563592 1043485 922582 578512 441773 161281 534462 672935 499078 529482 1399045 406019 802195 383504 328868 118920 1082588 220983 565366 925857 648510 626044 1602713 2552972 948600 385217 410736 1074747 1949780 1613783 726620 823997 796574 2408521 576486 305632 152695 282897 534108 1378583 1241286 1355820 673830 246008 793995 165985 2120619 275187 1978596 1396125 1301675 1729510 497879 437968 511442 1457654 CIS-5-TETRADECENOYLCARNITINE (M-e) 125152 972872 620992 412203 440953 4271182 1177883 1071873 157409 10300000 342999 238383 206890 222134 140475 1953895 71204 196721 235311 7881259 158384 1165090 2595694 1461245 999384 309310 363507 182200 186095 236126 272025 121193 523433 6567657 3418909 312557 2701581 874879 1816304 551196 175014 506091 482037 305297 207059 404768 2241725 3637341 128902 570883 864318 1375006 4776366 623118 1105048 63696 272805 124245 184196 75898 193876 4215075 189866 525717 265598 1527112 268875 821175 982321 226719 109599 72952 236091 513107 1338015 229191 224736 79043 320000 5094422 196711 1280656 790913 382760 7148197 590411 475393 136888 2099917 457421 162598 216224 2156502 382290 2740062 95224 397517 1126308 452428 180584 257132 650505 311885 100564 326763 286681 1624234 102453 1474229 297214 424469 3965240 264270 301477 152241 153406 907526 304541 3729707 178172 119004 380061 277869 303906 736641 278622 258667 314481 452763 440292 310954 12200000 1625025 1212218 1441669 2513411 438696 441000 443167 192715 318760 1412627 4599155 150894 2335140 822074 344853 373475 528156 799778 1028744 438248 1649419 688588 426671 399243 75026 398696 344860 70671 365528 1195398 202404 264519 178518 162319 107439 702902 133812 428367 303649 490216 318932 1779983 8817850 400621 280233 317262 359336 2048083 1551285 690409 461111 614570 2892434 527233 93790 129127 179825 421021 1380992 423487 525922 3095800 137344 642698 112260 5995207 98076 605964 2260501 1468720 3878840 316094 395759 362878 638510 CIS-ZEATIN (M+H) 1444454 1551110 1523008 1556829 1419642 1505341 1575473 1588025 1487273 1551048 1520665 1474865 1492938 1509368 1521718 1533398 1576619 1525932 1457511 1518220 1534437 1595237 1497751 1538557 1562561 1563126 1499485 1460501 1512353 1494555 1532337 1512819 1477798 1562065 1566399 1522894 1562721 1603124 1561201 1565513 1533499 1585227 1517496 1355848 1452979 1441477 1525626 1527942 1499980 1454770 1592898 1574588 1591774 1557340 1617363 1596639 1435082 1588684 1472414 1576180 1469815 1584220 1492694 1510410 1538550 1600822 1490580 1483123 1560245 1489868 1573606 1470392 1488462 1529909 1570137 1556518 1484843 1517678 1493899 1538321 1519480 1609597 1626462 1463039 1548717 1614216 1588990 1576364 1600639 1511104 1516391 1508355 1561944 1582978 1590315 1478326 1489465 1651564 1527976 1495944 1543699 1371376 1533091 1496291 1498082 1556690 1558787 1479154 1494471 1463478 1504456 1558050 1567497 1554128 1477724 1503106 1648160 1505355 1516406 1513207 1499810 1537737 1560362 1548427 1552788 1445630 1518179 1571936 1532292 1534981 1543159 1611664 1502899 1605567 1649029 1641878 1470994 1508883 1495358 1491147 1493091 1312149 1593207 1565603 1596336 1632112 1477544 1507705 1581533 1533871 1603676 1524744 1585034 1575942 1479314 1494870 1495664 1607114 1568488 1494431 1459503 1548972 1484685 1629461 1596700 1568558 1624388 1663667 1509743 1552556 1573490 1671481 1583055 1619142 1560311 1513677 1605791 1586806 1519460 1620738 1607497 1519684 1538104 1626780 1634191 1585429 1608543 1479304 1575347 1529808 1541718 1525399 1570574 1557980 1560905 1566399 1585448 1406518 1481624 1603490 1587325 1599656 1520071 1568329 1546520 1544656 1457412 CITRAMALIC ACID (M+Na) 64653 23140 41170 33876 51352 33275 60718 7780 6258 17035 45809 31137 48672 35794 44127 30890 36226 37402 35545 74092 21405 51558 58386 26977 26684 36527 34185 29170 23365 26441 34446 28379 19780 34047 35182 57877 73324 21682 16769 26978 37461 12728 39349 86585 CREATINE (M+H) 182810 219628 120449 131410 215441 249053 181561 279085 130916 145028 182143 145844 72249 181238 115587 221384 81746 120375 204074 115141 133874 104152 62684 244826 201380 30763 162604 144535 43340 100000 151989 177463 339357 100553 86491 174821 235160 214779 203202 156758 165978 97788 175380 200799 217114 196408 307030 233752 86372 390777 77839 67067 176290 185953 163633 61047 186162 157529 230694 142223 82149 231087 88801 209512 106330 200581 167618 118342 415920 141649 152520 117407 150895 154768 195470 93918 93267 208775 152578 53680 89341 278800 170853 171046 241184 202676 153153 268797 458863 113599 78615 282477 127165 342528 220426 183869 222196 93237 100939 157121 268367 297023 241788 123709 295763 254776 218505 360978 163819 198386 111227 80549 127623 103174 72521 103801 45054 239686 330658 249584 121007 172158 161063 38497 313556 113181 187716 95299 277286 174552 119966 100464 118638 139116 249766 131153 185255 120556 305552 98844 201765 122717 217255 209375 127281 111537 343082 72357 87548 306180 138681 195508 204559 317136 236084 274269 108373 103315 232905 325413 318542 43462 106482 407379 181941 102835 167130 125579 365259 250462 189978 195210 66749 152772 136508 171488 214366 573571 277219 107804 68129 317676 418537 164340 CREATININE (M+H) 61399 57538 11109 42804 124670 47964 99158 54874 104448 59351 122624 28373 36369 47082 132697 65510 57619 87510 44340 112082 60508 101699 68942 82283 57816 51019 61264 65706 73204 60589 33314 22620 75119 63530 31925 56490 61306 55279 59704 86551 104354 27054 31907 34306 46344 103307 40644 56400 87568 69739 32675 102059 40339 17899 34065 42499 36574 77969 66598 63008 CYTIDINE 2',3'-CYCLIC PHOSPHATE (M+H) 1934 3155 10017 1122 2597 3042 7005 3248 5583 3244 5564 2526 9071 5360 10549 3994 2521 5957 2130 3385 5633 6181 7724 3111 9825 6482 3468 4925 3329 6086 2266 2284 6420 3246 1935 3527 3687 24662 2991 2141 3811 1046 4362 3290 6201 1552 4562 1113 1856 3584 2226 1775 1817 2151 2175 2953 2459 2702 2696 2387 1307 1903 3294 3650 2745 3207 3358 1185 4454 2231 3319 3055 2162 1630 1796 2876 4068 10233 22978 9426 7743 2785 5844 12935 1835 2213 4552 3941 5479 5020 3678 3010 2027 1875 1246 7201 2721 4853 5124 3233 1740 3509 2464 2427 4967 2313 8551 4672 1247 6545 4540 3151 3418 1222 2632 2961 8052 3597 6004 6179 3479 4336 3409 3073 4381 9280 2856 4222 8349 5013 4775 4982 6877 3161 4206 4564 4688 7180 6592 8083 6974 4082 4154 16601 4634 3979 9512 17359 9395 19497 3178 6744 1708 8772 4512 4695 5056 5066 8754 2754 10154 8592 7453 3004 5541 12300 8305 4824 23462 DECANOYLCARNITINE (M+H) 392452 2422314 2522544 1728445 1208876 9895492 2885658 2821432 730839 26100000 785335 766239 601397 910433 471559 5093876 268726 1047649 1189406 10800000 646846 2675765 8206498 4131877 3080413 1090484 1993590 728128 717705 485729 534541 343150 2185050 19000000 5845148 709700 7027279 2372375 3875111 1501317 527096 1066433 2124456 681258 677182 769085 5832354 11000000 508646 1993528 1662680 2631105 13100000 2342529 3398333 253637 802912 312934 567687 206831 1620634 14200000 509898 1895943 919010 3878395 1018767 1697898 2386538 611783 356608 183781 637447 1383671 2974032 682677 887244 329847 1039361 9870302 829972 3475441 1628436 740257 19300000 1353815 1543786 476237 4875853 787058 425626 540027 8550650 1108246 12500000 259330 1616106 4014333 1894725 310146 1217006 2549193 1286996 427113 1680362 914602 6035336 382363 3145919 1532415 2934393 12600000 542846 1049873 598798 333288 2629395 1419353 12000000 961095 314603 984787 475631 868184 1415123 1496412 628815 2450261 1972754 1901820 1065876 36900000 3048203 4180687 2483898 7549536 1861673 2047744 1457831 1277052 566005 3743428 12400000 724243 4799182 3368091 1106779 1592037 838960 2011832 3372618 1121880 2695819 2957939 1312507 896229 265955 1115540 1852185 827978 930983 2593886 823097 919926 824622 543474 319145 3731943 585836 1376087 1892818 1481120 1306470 6762396 20200000 1872287 961001 875948 1442606 8359611 4358576 1419974 2178338 3153586 11700000 1251501 581326 443510 688382 1142612 3547668 2180826 2113427 5233197 362916 2237134 563844 13600000 365990 2589053 4871160 4538258 13900000 1168682 1437905 1240136 3009503 DELTA-VALEROLACTONE (M+H) 28265 36596 23327 38006 15465 11536 12792 26573 35104 13338 32170 22169 24830 20082 30013 29882 13920 19188 8456 19858 16774 27785 17024 25779 30808 22357 27572 25496 22775 32821 12939 21306 21613 19945 31025 26432 11947 16851 20461 27954 17206 6436 20795 20509 22863 27394 12939 14330 16155 21074 14768 19718 10534 24885 19904 17768 27866 20204 21408 34447 18053 20683 22433 13660 16757 16266 23851 18423 25136 23930 16954 16642 18319 28345 24568 28117 10173 25820 16381 18440 18011 21319 32817 15473 24295 18177 14925 19887 24047 15143 15053 23314 24627 25785 13443 15126 15129 22870 40065 11479 24601 12317 20739 16745 22257 9649 10798 12077 31524 16160 19705 58273 44158 27863 16582 37828 22812 48395 15377 25685 21117 32962 26040 22221 16299 16014 19472 26725 13216 11014 13119 33389 17358 43195 16312 19305 46622 43322 28043 24800 22576 22933 20127 38933 23727 33166 19889 33571 13115 36684 26655 27820 34991 25104 56535 40867 36481 23685 18865 21421 DEOXYCHOLIC ACID (M+Na) 54975 113242 64302 117341 33462 178235 51257 77577 82408 459195 58761 69189 33034 94358 85290 56486 97465 28055 146782 62084 173591 64729 55465 33338 57967 180216 124505 46463 72145 135607 154424 178603 111923 41893 60603 85849 55574 115480 111631 85036 55028 105830 103620 61784 205500 131677 81248 47311 66670 54678 132989 60600 44534 76021 119866 125622 74475 59598 117044 116837 58792 156037 220721 143983 79756 104594 60446 60201 56925 124503 59165 634411 143273 747558 57563 131722 210745 122918 129668 63955 40277 199281 92479 64552 56158 114881 44659 92902 252626 35272 151291 113443 64721 72638 54015 34303 55069 92319 83037 121523 103579 84147 236630 111361 132828 133062 138863 235026 121006 138768 94599 198978 262687 132719 217458 147762 170456 71407 62141 149619 198880 238086 60666 161149 97844 119900 66672 132232 101331 120613 229750 116385 136597 107776 191172 146750 98352 1276369 166123 148573 89626 90864 591649 55006 64625 98555 68735 48715 125257 163366 153552 35408 101946 141959 53196 73107 60236 736596 66878 99715 56827 66820 397534 372958 303542 482172 545817 372898 398800 398311 315530 163806 273008 401740 315091 DEOXYURIDINE (M+Na) 11140 13897 4776 9862 5497 8865 11287 14301 6356 10747 15029 13277 5817 5589 4934 5105 13181 12673 11094 5362 7118 7061 12877 8414 17699 9589 6463 16381 13283 12730 8522 13447 11202 9552 9831 9751 14665 10395 6301 4846 13763 12477 2724 14552 5499 5701 10592 5294 17782 9320 11161 12913 13808 6839 16599 10024 12391 9380 6995 4856 4844 4770 6721 6251 5290 10714 10239 5882 8967 5200 6823 12008 9427 8141 5857 7468 5820 8097 9351 2231 11688 2014 12738 9374 3503 9112 19366 4842 10511 9612 3692 19264 13383 5942 7429 7477 13972 6904 3320 DESMOSTEROL (M+H-H2O) 14204 12042 15652 15027 2988 5365 9721 15636 19761 14505 17833 7137 16969 12791 9527 18158 10895 12109 13209 11221 12967 19568 16516 5556 13379 10188 16955 13607 4084 13095 16177 16027 7120 12759 16542 14659 15367 17891 16263 9010 19555 24682 10875 16569 21856 22003 7993 6415 19953 16256 14859 8565 13961 14012 27498 12892 18312 14638 16212 14203 10479 16533 11871 17134 6120 16342 17473 12917 17166 14472 18180 17870 13944 15288 17253 16309 6886 7080 13632 15622 9845 13969 16031 19983 17018 14675 14650 15045 16136 21267 17721 12983 6294 11966 10926 18454 9200 13582 7394 12477 15228 3714 14362 16685 15734 14050 5602 15045 15463 14037 15001 13399 15467 20939 7435 15356 13123 3517 15631 7457 12075 12235 9534 12611 12192 14878 9046 7180 16742 15049 9456 22679 10807 16499 19196 13923 9819 16709 17926 18572 16299 17167 10703 15479 17214 14301 10952 6410 13192 13165 15151 8175 20961 13954 4690 12452 15382 10554 10566 17161 16713 16432 6562 8886 14184 3775 8497 10416 14944 12756 9573 14763 19016 15054 14427 17994 D-GLUCOSE (2M+Na) 223082 110479 88665 125664 75209 59013 77087 61531 98324 138593 107832 201344 121690 83515 40437 133929 83919 184095 199393 101577 139147 46213 62110 98830 75304 135448 74304 133551 183910 55058 84783 67265 92400 69446 75906 74741 80365 98857 128749 102761 145432 75745 174882 147770 159385 44267 99969 52381 82535 122068 77411 199809 161547 68990 83309 192752 123504 146715 99205 106391 95084 194164 234284 131911 201084 116910 187710 152888 102213 158218 193402 285438 82520 312749 268705 109701 162220 103348 92707 116478 47869 144442 74266 51602 140926 91068 143263 415986 223017 82122 106004 82938 121324 99525 93650 98611 118750 126582 118629 56407 192838 137245 106347 80734 82723 198310 79872 39889 177413 87305 72293 104981 53406 54668 126298 110211 72828 168262 53093 38021 48554 26126 52186 93511 76163 191308 90122 113226 122601 119687 152578 59506 65581 36870 122292 105940 68733 107590 59725 81738 70522 80254 155071 72307 105227 70129 101173 76916 80149 39721 129978 185088 137560 64804 86602 218011 10738 76191 162062 83418 64971 79018 78731 60670 87305 68517 73726 74243 47053 105936 77763 116059 123547 96244 73138 62772 87162 97245 48481 96864 74143 59731 87180 58953 89883 65156 45648 80435 103437 40873 37302 76936 96514 166698 103473 65432 113994 109288 118244 157801 91454 77347 D-GLUCOSE (M+Na) 1767847 7911465 1424714 1634696 1063123 1989513 703319 1960736 1395146 1248557 980344 3673872 1001060 1403300 1088855 1257641 1105115 2031662 2246742 648841 1266657 454014 1003591 1119179 2769616 1641980 1184675 1956470 3053790 1290118 476358 1035811 1477307 2106523 2776839 838879 3346755 4167406 1302035 1511362 1203346 1100115 687484 1992506 1890108 1416044 1085995 1214028 872226 1149560 1227742 687144 1437457 1018985 683580 1270445 2560562 1474275 1423490 1949545 1513320 1999521 1919255 1387297 2392391 747720 1692733 1612944 6970014 1073223 1967881 2368949 1561012 4058020 893157 1648253 1289908 1994661 1414242 1161916 1615715 888059 372316 1283302 1252817 816705 1147227 1741747 5962874 1552933 1944943 950149 1329923 821699 1475075 1810340 1575287 1005414 1679962 1581109 2257597 1358880 1884309 1506817 1824761 2854744 1067463 1725565 678491 1001016 1746190 3381837 1059741 1079266 1858905 1704731 2078917 1304166 4335294 767793 237494 1383813 855003 2405888 1110842 1512200 1468004 1797530 1662367 2113861 1842381 4037045 854307 844114 1647872 1029514 827026 1355589 1125572 1573450 1343185 3649857 1475775 1743394 1238217 1564370 1365289 1340307 1327468 1714067 927416 1389869 801708 1892200 1917758 2026889 2338634 2494601 1300948 1887264 1935446 2680021 1274393 705411 1596146 1791063 2026660 2972229 1817098 666452 539927 1297197 1753983 5786558 3153164 1421082 2033661 1521500 1368233 2069307 2834298 1026402 940224 803839 9804007 824920 2202014 1945688 2091863 1692056 1882370 2077402 1961595 1349576 774152 616024 716903 3517610 2074856 2460778 7241670 760749 3466176 936611 1598030 2087760 2072818 DI(2-ETHYLHEXYL)PHTHALATE (M+H) 612157 412417 374998 474490 400656 271723 310498 333179 375311 294547 293503 462290 314506 257090 277774 280313 391918 367021 455130 351141 350907 320623 279130 275534 289721 346625 413785 705739 465740 383989 388452 417700 364577 272087 234029 336640 293156 283336 257384 335133 337788 298631 304888 189659 197332 207245 295901 227880 388139 201761 167895 186690 302814 215413 187291 458694 195912 309045 185820 331032 281798 224242 164183 172497 166153 132048 189939 256126 210126 335382 356188 174131 175188 131354 180986 135740 467446 356971 478374 328727 293605 348108 329103 449446 245564 265913 317172 280242 234122 431302 275152 279903 283974 326693 260491 366329 308155 297458 395510 346829 364283 301582 433178 376061 675598 242345 484744 450972 499543 280502 506235 272299 277358 316947 361689 216648 149559 239256 817376 131049 240635 294088 210786 261328 136885 326595 248910 215907 276662 276234 294471 164893 155003 196041 168659 247932 159580 242731 128766 183920 175302 249946 139910 184906 202049 159746 254975 319013 293115 185616 180346 162342 244507 156934 215146 163736 186239 243082 139819 241988 165670 187123 164319 242005 224729 253226 209709 147344 292049 218702 190778 281537 205721 234470 117433 289520 241604 278914 197697 192508 234647 280929 151496 189648 267576 305417 179220 333675 301177 186464 286182 132916 167410 138701 100316 132767 160302 73548 97892 77184 95869 177521 120957 53135 98844 79590 DI(2-ETHYLHEXYL)PHTHALATE (M+Na) 1065873 489845 623238 843967 520436 319853 397636 432399 851241 374243 490086 808101 640502 427994 577410 217599 642725 610579 921413 326746 587650 406186 226163 282403 360445 491567 727693 1326157 841592 855700 809329 806115 623832 214018 234402 454678 286654 297698 310641 443265 667666 339263 576166 169652 177197 199267 254368 341737 284888 183646 200157 201856 254430 275579 236571 301213 172767 270564 156430 306047 292721 240827 136628 174204 137560 142576 162140 216052 233254 282907 258722 145904 134835 100216 191242 103456 834753 751179 876770 318142 539303 436260 427603 804733 275565 352100 456900 624296 230729 752264 407886 428323 339844 590141 294074 641122 609296 367544 860679 538521 730584 540918 733752 675185 1140395 328976 464230 853700 619287 520347 908415 221111 201040 250304 566849 215745 239018 127801 297740 417071 82455 215979 285569 257498 222482 92032 338132 229240 205938 229416 207138 168693 201175 181307 209509 203227 199217 119835 228685 80941 147750 207823 231133 107886 228987 234680 154022 222646 290090 266503 189611 167637 159292 236325 124020 205283 121921 214337 206585 99088 180262 157335 158048 198744 222299 198379 203241 257359 95691 260320 157523 216617 251850 196297 289644 85587 230890 202141 205285 228882 150748 194030 287208 178686 229493 240417 261341 153728 647131 244720 187565 261702 112915 154762 108292 77505 101668 156404 45260 91555 58142 79939 176998 91810 37320 83796 53914 DIAMINOPIMELIC ACID (M+H-H2O) 20715 12141 13615 12094 10506 19117 12463 14231 14375 10477 11467 13527 11577 13340 13731 7682 14433 11839 10296 28738 11458 17703 16397 11020 17298 15368 23418 16596 10857 7637 10293 12421 18445 9951 13559 15794 11526 15405 12516 10391 8899 14481 14793 10662 11616 31111 9320 12955 21004 15957 12476 9910 7274 13443 9268 13194 11364 9727 9801 11134 7414 4101 8468 10583 9518 10457 7931 10842 11745 8741 8191 8863 9021 9315 6091 6880 4003 5756 9690 10263 8198 7889 24206 23887 25143 26389 16503 24353 20830 16141 25166 27297 26109 21193 16468 20999 23260 17076 22623 19303 16763 22759 18964 12816 22530 15638 20465 14511 24534 13774 11403 7192 18237 13399 13811 13252 16719 9522 10920 11521 12827 13118 13224 17824 11790 14946 12922 9904 9683 9293 13431 16015 12677 14588 12446 14404 13321 14533 11760 15195 11610 13803 20266 10685 12745 12759 18070 16458 11110 11737 16653 8477 13841 12485 28823 12017 10929 8694 21089 14458 20778 13019 21794 24766 10220 15475 20249 12758 19834 11809 15395 11160 19285 9591 10796 18185 22951 29647 19719 18168 9601 17116 14580 20827 DODECANOYLCARNITINE (M+H) 108077 809115 654636 351395 395354 2754137 820507 861453 184139 7975187 291134 177507 161076 217317 150359 1557311 59043 253289 278157 4979903 144145 1042062 2123839 812007 626815 284462 393443 257103 196109 176561 199595 94102 444055 5423901 1640667 237276 2080401 712338 1305666 331452 188454 347834 431473 218327 203039 249919 2021284 2646247 143626 622040 696979 965811 3528150 833098 863699 81912 238489 106956 214070 64575 270905 2949157 123587 427914 262466 1403268 242048 562247 750852 179938 106264 55241 179875 487457 986884 195403 163168 82139 279270 2768171 188075 958532 587283 252081 3811820 484628 394190 125254 1822676 271671 109215 194362 1562830 262235 2748809 78785 396087 947219 491913 132948 285966 638531 290967 93540 368377 253200 1477005 80183 1265739 346224 509988 2842993 192934 259589 160123 141611 752243 245014 2941665 204094 108876 289124 157939 241194 489362 229044 175692 388643 405243 508085 309200 9884733 1085283 1170463 844844 1745872 437431 483789 382857 199497 151952 1124101 3375402 166925 1235921 808617 256041 345498 322858 751198 1003198 314318 905755 767655 351157 265516 91653 298918 352720 80489 305711 890091 216027 212408 190485 167657 97454 825254 188586 357781 348101 445146 262753 1500359 5244396 362901 258583 241242 340704 1945190 993450 596557 465932 712424 2248101 422871 163703 156382 175321 306383 1640056 374361 464710 1829492 125375 731270 208523 3792164 111153 489496 1177465 874316 2670821 343840 423767 385833 677734 D-RIBOSE (M+Na) 8729 9919 6499 6407 9008 8645 8218 9920 10059 9948 10692 11537 11163 11666 15649 9446 7502 15119 11532 14735 11424 11859 11659 10199 17863 13087 10366 10678 14092 10913 9188 8952 10340 13850 7468 15330 10297 12806 8270 16177 9614 11967 13565 25461 14448 10968 8034 9253 18862 9100 7729 6912 8722 10618 6179 8790 10514 6480 10230 14540 7767 7087 9540 7966 8258 7315 8979 8040 8665 6961 7488 9079 6520 6326 9384 10906 7204 7306 9231 10869 8649 6471 7893 10267 9439 15421 10297 6871 5638 12190 DUMP (M+H) 374077 312806 342316 397248 333041 483727 409803 430060 282717 473694 302468 384790 303499 174130 320546 406056 375356 361291 396991 359244 426221 327764 244090 416364 442125 317805 353179 349637 348826 337424 339439 395159 318153 448645 490323 381504 397777 445260 326040 349854 329103 336227 392935 468205 356568 356426 458657 399017 359509 302296 291040 448322 559801 322280 459482 348706 255443 411982 421742 352532 351845 472227 441578 305878 381747 417306 339434 281379 330517 271734 318326 379823 393526 303971 336441 381552 343356 320641 326283 497103 311411 421940 430002 361606 397117 433402 366765 330816 263801 309851 420428 326304 447114 329957 424210 311278 408886 374567 261085 346408 281161 271617 330047 353963 387351 323112 428498 418509 274465 357806 298585 350486 316986 344521 441456 424249 435857 357703 372912 322343 376481 380922 358152 361432 318851 361366 347887 354001 375507 301127 263497 220919 307876 317466 620093 467266 331798 313886 321263 271061 340638 429079 375583 360003 244659 497781 319924 345132 312719 287614 366961 533671 457118 328229 351931 322413 337194 392709 241337 352459 280941 356771 325212 423385 318059 239399 288233 442102 364594 350994 303497 474829 275369 478983 357357 405554 385219 263311 267772 434710 459026 165684 303465 419496 208976 304032 285356 405986 362521 254551 439293 337497 305931 457321 327489 329814 316263 386140 405167 326877 616270 485864 337671 473893 361978 295325 236178 EPIANDROSTERONE (M+H-H2O) 7073 3266 3574 8689 8270 7765 10082 5057 6253 7688 5772 7855 2700 7973 3250 4005 7421 5119 6991 7445 9855 5169 4491 10187 2991 6965 5499 9479 4781 12078 4133 21225 4940 3897 7030 5226 11132 6139 3439 3677 2958 5804 8548 EPINEPHRINE (M+H-H2O) 28434 23277 126893 75814 48387 115841 86427 226186 74474 24900 47278 52568 16097 113450 118486 113145 33554 69482 18289 57057 38295 60684 110343 86220 37045 16356 31724 77230 15416 11302 14287 12342 192349 53171 6924 23096 201265 32600 119138 69141 52910 74726 61648 22003 30291 9278 14226 17650 114420 21051 24653 33847 58968 66197 63983 87970 21855 50444 27618 51504 134935 88374 30635 104149 10807 40688 90291 99107 8148 15416 10738 61689 90238 65643 106658 61000 21069 11919 40981 11227 51970 68495 158288 24510 70116 39373 89053 58731 19024 16929 37468 22944 36455 89360 27314 26766 45864 9220 16187 10108 18826 141052 26358 17226 21173 12165 11557 32554 55075 12617 31389 9494 73237 9116 96352 18071 10422 17858 8133 35389 8782 20411 48977 8237 33171 19284 18815 14951 21486 14542 43492 97105 38923 76308 90410 21457 80555 132812 65166 57807 55856 22263 33801 72212 52413 28857 68687 32228 15550 44193 21315 20591 24974 26433 108921 47465 16568 66647 59152 22061 77955 97911 24008 41963 106115 58160 35059 42307 22593 23276 31210 5269 122951 10674 23515 136540 45774 11185 16845 21925 82602 26514 37757 105416 44773 65500 20559 27008 13691 51969 7690 45180 11188 16237 74481 9190 GLUTARYLCARNITINE (M+H) 1007884 731428 602006 1733896 85775 480395 804825 751913 1353126 502741 780301 906086 579817 591761 51691 516242 308888 2089749 699242 895012 2221946 996385 677853 694689 577835 1064832 2029881 1404454 2026189 59267 604272 632693 623530 792831 48716 769908 979986 445103 600043 569962 558209 1074463 684796 724380 803630 964476 1123513 595993 3094141 735215 1274038 589242 966932 1110233 1097941 1162771 985985 588823 1171361 534763 959733 438621 983813 1013891 993066 541076 757356 873725 715332 858743 1195337 750543 755827 1201399 609204 1507114 1350030 1019943 1118906 498563 503902 537732 674168 1202486 521194 765569 1025092 1174792 463795 1115761 1045340 783081 484927 499158 518741 428498 455377 394988 513122 482325 537844 208463 1594987 2587619 1745899 225014 651949 732889 1786775 1134164 1560450 618190 663684 636189 348225 2520363 1349423 1559079 741106 2266904 3407002 598108 64570 465001 77278 95767 123832 1468176 1220640 780627 609961 770499 919781 1464682 1152907 960405 11452 1316453 786028 2285521 1236645 54003 701764 2121786 813354 628642 1648724 933895 797735 847326 1497359 1595738 905383 1051054 1833629 1402155 1031279 1290518 1144267 1014549 1386573 1210948 942531 850334 708145 1455587 2349230 917374 1695024 741693 760410 996567 561498 503902 985072 1781306 609568 861163 732197 833512 510206 698480 122920 871460 665087 424391 1157728 1712504 337380 1278192 59401 696073 480665 724525 705123 229644 1150804 807952 2037415 1527696 779658 902994 780870 687309 1296502 1010557 1640530 GLYCEROPHOSPHOCHOLINE (M+H) 21414 11693 12250 14980 23218 14103 14467 35682 16766 10810 16492 12323 9463 21920 15423 12157 3642 3965 9757 33951 13827 18056 51610 37970 13381 51870 24782 10041 11435 3710 10786 6975 19887 8319 16852 8636 27951 38951 16575 5960 15715 4534 7856 21716 17051 20035 13034 6904 15872 20920 16939 21794 7881 25055 17391 44885 29896 18771 74892 65938 15865 34780 7343 18461 61583 19515 16506 10157 10474 21919 11351 58222 20082 15770 35134 12267 77967 7094 18455 22334 18952 22728 17847 22761 17907 44305 15973 9259 8292 5076 54014 12595 64841 18934 16447 18504 10507 12206 11721 12703 20343 15764 21823 8708 12738 14926 8425 12590 8878 10246 13070 9468 15170 22405 9361 10326 5224 29141 10310 61534 44253 6094 9483 23917 19130 6907 9929 106591 15944 7793 13785 19505 38176 6646 3884 10685 10039 9463 34919 12171 29908 57236 34209 9547 5415 GLYCOCHENODEOXYCHOLIC ACID (M+H) 4119 5507 4715 47743 14578 25171 22430 5573 29076 28774 28031 11347 17930 5847 21676 17330 7706 9533 4192 4475 33050 9413 20426 9375 22957 13840 18549 17989 15237 40644 7165 16512 23167 30619 17171 49148 16782 9800 14811 25868 23436 62090 6475 10062 12478 6375 9106 21448 24397 5564 7815 7692 25955 14938 3640 7147 29825 5681 52286 6741 49456 19088 16576 27000 13818 8853 4833 3947 42846 29291 4972 8967 7865 22247 8273 8356 12366 18455 45647 25248 26083 38472 3849 8723 17783 62124 2492 6239 12528 17982 5920 18800 4345 34367 12174 13030 8793 53930 20964 20491 43909 2762 GLYCOCHENODEOXYCHOLIC ACID (M+H-H2O) 26551 22542 28904 190963 55714 73843 175332 43866 66746 12084 514467 305343 150439 255344 260579 29237 14112 36288 41836 507116 69043 56214 64260 407407 25699 404081 75756 515116 327383 301381 37159 148148 235132 46354 21436 293047 27216 191559 105246 120481 51708 58849 65220 28483 109607 437709 113237 237603 128120 101000 352780 29082 162063 257695 153183 147793 26665 430885 92402 39658 80593 168304 294893 231958 54793 243153 144825 45717 353785 205298 250066 807161 18131 230954 161235 57067 57896 258889 564277 230443 151356 7808 55187 223874 288599 273078 929116 89457 105209 72114 135594 24905 169164 81335 48487 22297 101973 278055 303738 60732 125423 92892 122561 93516 77399 114017 314141 161502 638489 85369 50668 15493 276950 178378 30716 54884 100613 362920 374605 34281 19115 69969 679356 50565 98490 609618 226815 226582 296413 22047 145515 92018 28580 40856 151699 31421 96535 1091878 123563 44160 71618 31831 67015 620246 76203 305640 53743 106419 22213 16895 48510 104766 36359 10076 123075 87296 274178 52100 88365 82409 41923 140702 194520 42349 517793 338534 312978 43637 328120 517403 32900 63350 131245 31212 200541 644800 35131 66504 133666 180166 70368 26618 12907 94271 677089 209674 70106 401380 124421 168718 118985 89746 551705 83651 73902 66278 245707 260297 534398 45899 24915 647150 43136 103953 GLYCOCHENODEOXYCHOLIC ACID (M+Na) 8577 10084 76096 21071 29596 69932 16792 25978 209928 117823 58907 99154 104279 10109 11057 14137 6745 201427 27170 23852 25265 158155 10048 161787 30407 207735 131554 118561 15198 55199 92041 17863 7887 114767 9748 72551 42153 45092 18927 22300 26121 8913 45162 173859 42830 91909 46117 38650 135116 11537 58514 100798 68401 56882 173784 38101 15208 28693 67541 118721 91852 23455 91833 57792 17673 140684 80615 99134 333260 91010 63401 21482 20606 102592 233380 89868 60061 6575 23257 85643 112940 109619 371413 35876 40709 28144 52688 9359 65061 31147 18641 8075 38086 108668 120257 23681 51164 36616 46989 34375 30247 44665 125366 62932 250203 33216 19691 111119 71868 10257 19934 41141 143428 147039 12100 7970 28241 294974 19539 37060 260521 88578 88581 118170 8889 56375 36140 11465 14505 60624 11147 35980 465184 46389 14318 28072 13480 25846 245181 29445 120603 20364 39359 4815 20278 36780 11204 6054 50851 35163 106827 19467 33866 34383 15011 55403 77704 13997 227535 131828 119043 16753 124891 198761 11416 23601 48540 12891 76897 294628 13623 26262 11784 51807 68829 28728 11998 4920 37339 274140 79397 25963 160346 47453 60510 32921 28316 240056 17774 20798 19342 91489 89801 211927 12133 6728 250677 8486 36734 GLYCOCHOLIC ACID (M+H-H2O) 5020 8507 12700 11880 19071 4509 4111 6037 11371 14068 37295 8628 8480 33931 45520 11013 6570 9867 7618 6990 17626 9059 16127 39957 10960 16683 19010 19514 19841 10358 14970 14444 4833 6606 4805 5589 15549 6065 11487 5296 9694 11066 6469 7708 14188 19162 11185 4242 3146 24405 14615 9869 4582 4325 12367 10619 5987 15728 4379 7286 5943 10285 11231 57285 35052 12766 12231 70815 18472 6066 47518 10069 7650 15248 5160 9793 17726 29817 7355 8500 29151 36587 63319 26321 4930 9004 6094 3661 GUANINE (M+H) 47082 43334 48731 57719 62116 86286 62338 62693 78438 47762 67926 60057 53332 72003 72033 67514 67604 60450 49444 29336 54866 68609 55769 58826 55038 43564 59115 54882 39533 87480 56875 74800 63693 54548 43575 77765 54684 50984 50769 53540 50013 6149 46518 59140 41850 48512 70499 75749 57363 33396 52545 68066 67148 49683 81138 58455 45917 10818 66575 75468 56579 70527 65476 65286 59023 47316 62799 64996 76166 49319 78769 71449 93246 77280 69874 76792 82462 64315 52575 60498 62333 54155 67792 58021 62101 62926 62569 52024 77389 103102 101233 51648 70653 14647 73322 47855 75643 89977 48376 75257 55341 50316 38265 58105 17984 56720 31462 70654 57630 62227 66621 65192 69731 37911 17286 77006 73596 86885 74338 95817 46259 51695 67108 58954 71688 81274 57870 76680 63520 63535 63727 56012 60291 82004 150546 71495 59352 52183 53822 GUANOSINE (M+H) 28420 32934 30286 14465 15785 62521 15305 52715 35160 52957 21157 24424 23478 27014 69626 61329 9467 20861 35961 42738 23632 12432 128090 43202 37632 38305 31529 30658 22748 42826 33640 33592 24902 21415 31961 29354 35339 30367 7449 22586 39718 11895 19377 65572 41711 27914 9983 28802 34292 59756 64078 25499 60060 24926 27155 26316 22399 35254 23295 29679 24392 75314 28793 33183 33591 31961 25575 6021 58968 31002 35093 25200 27935 25021 35343 16752 31187 22898 26923 25257 18995 32676 39936 12543 36992 23000 25198 42179 18566 48993 18263 30902 52031 30563 9339 13900 27182 46067 177080 18035 43843 33413 24302 48206 16709 44728 24968 29168 45848 40248 18773 74807 32041 44560 33672 50682 33071 22472 29071 31030 32039 37350 38184 34817 14682 25910 28780 38385 25197 28935 70738 48975 40967 75281 40904 33573 25149 26888 29583 27681 14168 29790 30672 22206 37749 33755 69696 25140 29029 34363 20779 23532 12709 18377 106133 63769 27188 27608 35822 37376 35360 39895 21664 8590 38272 96800 25820 25643 10957 158464 92681 19020 29931 102124 14777 9417 29822 36971 15413 12810 32309 29684 27241 11263 346283 24985 24281 20722 11198 18995 10536 32614 12556 5306 27070 23831 73587 16902 18646 68443 12482 76050 13458 20655 17737 161597 185544 HEXANOYLCARNITINE (M-e) 59418 300331 103683 116119 139000 107199 73923 43526 103665 125963 75527 90480 92213 85460 127328 374121 198387 86058 154810 90468 162431 97902 209947 209259 64070 76870 60966 97638 53281 110375 159737 331292 117343 60128 95211 94211 66236 113080 194105 93536 112675 144306 46939 103724 175541 86223 117876 72823 238404 81015 117987 80210 71558 130978 115425 79405 147638 194475 149577 291454 140579 222934 400284 230364 156264 85429 115966 185482 177794 382153 333916 118828 146574 71890 117748 241423 169190 150680 270490 150387 125064 127936 77463 64350 107026 174659 162180 150891 486824 142502 224489 248715 148022 72697 62212 246289 267933 107770 179749 63675 71583 316683 439832 137008 174722 230542 387169 HIPPURIC ACID (M+H) 27824 127411 45128 472882 83635 522888 290240 59035 762801 82907 206887 69435 92961 211689 376437 49261 234770 481701 166096 55229 183505 438662 700803 298089 229871 155994 137499 241326 283045 59254 108272 324140 215134 809687 161914 1013276 37499 130043 419998 372369 353576 27009 297681 219206 198697 1490311 190532 445763 83607 274938 163203 541291 269523 152898 311874 302426 201680 476806 258695 325027 162346 223970 1451101 352589 443350 1768680 1428340 393188 221393 187361 187312 112241 202667 450954 320304 1332920 289928 342408 153036 424004 70831 2743438 178384 97369 252093 343873 102923 158507 203113 153542 26932 420595 278709 301269 96072 291403 206698 170988 120305 192811 2309404 202086 395971 117313 57760 197923 356560 318735 112523 23252 158608 823391 533402 20740 64871 113675 50446 260815 199568 353424 80111 149777 103104 78131 202461 205238 36429 144529 25639 54347 53267 364617 252066 236560 169964 38026 38867 269711 203718 200661 60148 120412 98718 208956 303741 2450127 42442 20357 137061 68936 172538 182338 83091 32785 61470 173891 38970 165064 69478 88272 210774 155132 127275 304253 86177 267558 172624 343183 172106 148888 67741 294099 302925 194776 915272 63503 332933 129667 HIPPURIC ACID (M+Na) 148106 162373 201343 62766 583428 107321 658548 349903 1016755 103103 251180 91253 255734 482341 160160 283772 600801 209791 216916 572927 927651 376020 293729 189656 169440 289845 347791 132508 401044 274634 1039928 203252 1385445 166216 543269 103630 85041 468832 457294 384529 274592 252221 1982300 249903 592046 112208 341434 193281 200845 696700 344209 191988 422694 103336 111726 382551 275356 612587 334196 402411 200946 285563 201006 1862169 423429 576907 2149146 1842938 488376 249487 288630 237555 236800 152910 146219 258853 583116 401143 1771229 137600 431765 430104 208065 541650 3112739 234474 117677 328374 437593 134167 224360 186494 125064 202795 237842 104818 196684 529143 336492 387302 126912 365821 270776 207320 235311 164171 249042 2918988 247457 497473 134139 242450 453450 404913 206137 196719 1112843 707717 141888 72015 329111 256313 193904 420111 104755 184517 121685 155988 99032 262352 251880 188136 219890 74782 81320 452827 309506 313483 210589 88448 334154 331072 339436 157694 154022 119178 277093 388610 2859261 167477 106806 255852 222990 106387 84229 205867 199245 112116 256627 140460 200802 159099 402204 144173 315351 229840 447452 224393 325548 381117 385106 330608 1227641 420651 196681 156025 197326 HOMOGENTISIC ACID (M+H) 231933 266531 285538 350687 214938 486348 763960 438610 118335 675115 228844 228720 310560 210180 422444 499516 358462 226775 161738 355023 284988 399862 227186 364965 599100 246711 127216 178564 111087 248220 256933 464206 271127 316301 232641 416118 296959 281429 259189 187965 397069 256803 353230 260659 107423 170359 383726 205563 388010 387255 247746 619327 486494 189291 552086 239620 127559 308092 239836 277883 150694 195374 179029 183317 201195 340295 259110 207917 210127 208149 270118 130355 157621 105290 325154 223114 185206 250247 99986 229676 230048 281871 406512 177215 184109 347540 210023 254374 310522 204690 181953 218690 234085 231215 174245 272871 210370 226949 264603 374924 326457 235053 140119 149455 258691 211907 241915 225165 178119 301602 141013 181097 244963 298089 171280 291443 348752 111310 214807 374261 156446 189906 277701 174278 205638 117423 329919 341498 418514 229197 225271 198152 137764 232297 589330 298944 186359 202508 263460 183228 140580 255779 188208 194052 268414 181322 115740 177501 469680 255175 223789 495589 518014 313172 153106 527906 199483 303844 215453 225606 291225 230205 219484 191780 238450 227008 309228 150994 222559 217805 178671 258226 213502 324223 301175 140342 651159 238528 303504 246958 333957 567393 375148 235310 194739 317939 279345 338901 363145 480876 300005 476090 223058 351133 577846 388169 246646 463076 287315 208339 295211 420318 199331 600260 194158 272844 189262 HYDROXYPHENYLLACTIC ACID (M+Na) 14021 23261 23483 14074 23667 46488 18980 21415 18384 23943 24646 22806 39016 31076 51361 8083 12972 12641 35082 20569 59259 41897 30310 47292 26272 38585 22614 27022 28371 19532 26642 34297 27954 20683 67178 40835 34240 25056 18625 32181 24193 33094 38350 16998 34367 65149 26420 16928 31610 11639 20516 36811 24590 21858 18273 17252 19512 40471 25814 47892 25871 20381 42480 20834 19272 35020 28801 13341 14197 20085 32959 45391 12305 22737 32632 31135 21760 8824 24647 10496 20380 10856 16951 37738 32959 17498 10207 47635 35909 38138 23066 18982 27892 33333 32700 25362 41712 27541 28466 17115 16136 18461 16011 16618 16897 24594 23272 20121 17235 24270 57626 15311 29640 11114 9741 36176 11746 17523 24730 13946 48040 14990 19590 24858 29004 22027 4685 26977 28261 15125 29785 24476 24548 44048 33995 24185 24878 22067 20304 17906 35322 13387 30023 23515 21526 16589 31784 30721 3220 29426 22548 30876 40897 20258 43018 9362 14346 29742 26019 25695 46002 32791 39974 22965 38638 25672 22263 27159 20119 21931 28533 15770 34333 22537 18867 HYPOXANTHINE (M+H) 1208330 1622481 1754249 986782 982625 1631609 1169114 1424886 1518889 1165057 1329236 1565797 1548144 1587968 2070040 1556998 1620795 1028345 1378034 1328378 1492072 1161507 1086129 1204826 1010109 1511455 1384973 1251570 1371862 2369518 2040507 1208296 1374940 1353556 1802383 1249573 1550952 1054064 1483744 1801369 1418972 1206195 1715338 2000154 1426208 1109682 1091625 1897801 1334395 1446570 1069327 1752009 1641552 1433040 1878481 1318721 1292520 2174205 1488410 1397071 1270074 1931821 1413724 1084233 1506962 2030572 1947639 1294216 1840755 1863342 2368761 1111134 1286843 1462727 968419 1532090 1181948 1599267 1191432 1304177 1232058 1487331 1037324 1247189 1855637 1540400 1533983 1524976 1416582 1559807 1105821 2006630 1614279 1659966 1713674 1666190 1467024 1419069 1386975 2039597 1488477 1361363 1358546 1311693 1614003 1523561 1263568 1456545 1290080 2601809 990428 1491381 1940679 1941325 1345910 1769457 1096518 972405 1490588 1320222 1257453 2197185 1637864 1433635 2096726 1256618 1576784 1600970 1143904 1529113 1196794 1105238 1400649 930377 1527514 1179893 1074850 975417 1699688 1470231 756571 1217135 1402185 1283905 943018 1248948 1359938 1535497 1393853 1051008 1267554 1935912 998388 1193155 1172989 1805669 1853308 1359233 980133 758838 1325205 1128228 1057102 1712495 1509980 879746 980313 1015941 875109 1664076 1120692 940990 1140113 1537588 1220119 1188433 2183864 1421597 740698 1666307 1390687 1950278 984431 1559213 1051784 1195995 910829 1157394 1173501 1147341 1287326 1698565 863668 958553 3410033 1237856 2278594 1474013 937007 938039 1421458 931111 737255 911998 1272808 1410248 828205 HYPOXANTHINE (M+Na) 348525 554514 495019 309764 735130 563044 429107 420696 379734 417333 365997 565650 558508 443887 736044 527395 419548 402822 381057 414275 407473 405463 383787 323347 366895 521167 461536 426537 462433 591704 500858 499703 409164 457493 1626450 466871 499715 931395 529375 1106842 537748 383499 496970 659582 394167 429435 325335 621807 502335 448189 660051 515775 428947 486335 620186 330918 470491 572500 436876 392853 414073 617115 560618 423217 516930 582886 572224 430628 622366 512605 574792 326520 404438 493488 361777 508522 355707 398493 460637 470316 431801 520768 357200 397341 549164 569611 563379 525164 1234824 541012 431039 476938 546393 439809 527460 647047 465250 555772 460324 532020 430221 462081 480828 356714 477247 552060 454221 531688 403463 696560 360852 473846 492267 474746 452805 543742 385276 323465 498220 386425 377123 539801 474520 503429 591977 536839 490268 430994 339932 485296 349164 418000 460547 321124 458708 398467 500948 338174 449936 427624 321436 468282 474244 401552 363216 380104 383875 380537 427672 354412 415430 482072 329136 384711 388159 487093 598111 441510 367504 312534 351280 342480 371883 599777 385560 267974 337036 332254 299952 398436 368593 311981 396498 510965 393833 417077 625049 375233 267285 572244 469554 466067 415690 528447 338184 426356 398228 395292 398254 569346 491189 533651 319912 330170 683528 473889 482859 409588 349485 302199 502980 388956 270690 346980 408431 472631 298277 IBUPROFEN (M+Na) 2765 8558 2367 4306 4972 6526 10740 4907 4127 1983 14204 8726 2847 12347 4695 5675 125540 25734 13288 2460 2111 7090 9824 83607 3162 10722 1459 6471 2995 916 11547 9661 17221 1476 3139 23032 19105 4620 879 485962 INDOLEACETALDEHYDE (M+H) 86424 94303 142008 98923 84512 73736 36348 97538 117970 175466 105827 156785 122557 125883 36132 109057 80849 73214 182587 174672 137719 158068 127419 119068 146884 68757 116772 191164 93896 156982 159300 187002 47284 53730 141927 170836 75168 152663 114401 118213 178992 79102 135726 115225 84949 163871 115101 73048 57550 162698 114849 112790 153765 74336 82306 138953 86589 260916 128998 258704 43588 154461 131256 133918 101730 95322 37526 70991 69468 140757 73167 123580 121851 207215 121924 157944 162923 150227 96841 61254 119823 99835 94614 108539 221478 119099 105054 95826 140520 184008 132957 58201 103755 133747 77980 127630 152781 101760 45467 131839 47903 69517 178024 93962 168004 206578 109103 36751 159496 114272 162087 92218 87244 124398 66484 102994 75165 135603 68732 120099 124315 177309 131442 148511 74913 114070 168189 160686 111510 105946 103307 137131 82846 113501 79207 68324 72627 124941 91835 77456 120937 165377 82468 60524 126341 74019 155839 53528 72148 76481 186945 156656 37141 155514 50932 100710 105292 116066 70466 34194 33656 61987 33083 148601 39983 77255 79777 98013 250420 76884 97718 72991 97858 53315 84747 96288 102174 48828 45745 168855 116815 68993 52623 259257 97405 108215 64241 34936 172284 131615 96344 157566 54967 107252 70594 100079 103945 90445 88386 237083 227548 242399 87239 64474 313362 317362 INOSINE (M+H) 32348 57291 15932 8811 24671 43553 20552 41746 38002 26064 19872 31334 32359 36669 86797 84991 17288 16043 42538 51994 41454 39236 276618 102417 20411 51504 14329 36779 11849 38828 23153 49192 14157 22788 26987 40152 110071 39368 18751 36566 76059 42334 11029 58585 21842 32461 8993 38544 50962 61582 120813 24991 34444 28748 39632 15607 40525 34297 15334 53285 11156 56651 53172 30533 30554 30607 40899 17382 184920 18249 46371 32571 55940 35432 30784 16494 20116 50412 44119 38248 20090 33284 60117 26104 96699 51714 28037 69152 76902 78193 43983 31926 47481 31396 22800 12294 28347 163553 365234 11659 79790 81447 54868 96010 80357 73398 31447 50583 194548 74888 22859 240888 42037 116402 73475 116259 125712 51194 87677 37451 33202 44689 60511 92533 33265 31336 40929 69277 25396 40891 109359 114842 49656 328769 33965 56392 59435 47164 32836 38535 23389 40359 41912 43030 84705 87041 161792 51739 22289 45095 48568 38873 39641 50560 237372 135378 82538 127559 74295 82538 54127 78634 21135 22508 69932 192383 44059 37055 16223 458081 267400 23992 45507 256066 44459 13821 64860 39616 11690 145011 48629 46169 31583 731594 94122 39398 24252 70315 36033 40341 103060 50265 32420 67217 32419 273374 21906 66819 269322 30792 263226 99620 52918 176765 501508 INOSINE (M+Na) 133341 221127 161008 203220 115312 220960 225314 157462 100475 284336 274817 102054 116500 157967 232053 382252 186853 139927 144627 237496 79635 211404 433439 238531 71128 264914 121877 156074 110110 174865 287981 250204 91897 178887 151550 458089 241690 104039 320018 113888 177599 222317 106552 248654 114510 152511 226941 303008 148517 200356 113953 196121 138603 178915 91521 103548 396345 84821 325115 100776 129720 115057 203627 183623 215731 167435 114431 325141 138630 169909 92806 109251 196572 165093 102036 93740 114450 90263 139347 118340 227747 140152 143606 200070 111096 121737 166745 220566 176623 112323 219286 395836 184967 200008 113639 361577 125707 85667 163612 126081 167268 211939 133992 82731 226098 358803 91009 131806 200248 439889 559905 126944 186071 242697 175945 298916 107565 67843 164848 500265 245756 210761 210979 206684 129398 105622 112115 473638 290061 164788 249403 181072 64476 475264 180112 134366 184079 92061 255716 155253 86770 290689 223466 218401 260584 170782 153121 136703 161902 141368 61724 253380 158465 157746 205471 220784 172431 241190 229866 214279 139492 35544 165092 94948 152956 93013 254669 225694 160201 129261 381811 174638 117301 206362 459156 143546 242511 278224 231619 416931 160520 523505 559209 106223 91606 125148 148768 107461 109992 112819 167891 470867 334497 226590 161130 91667 285844 184101 192832 195825 263674 68870 129793 ISOVALERYLCARNITINE (M+H) 41968 180464 109377 70573 173958 343104 180801 140167 103252 242962 57767 243090 120974 59806 149560 398615 39296 118314 58045 241166 39664 317240 148523 215697 82259 205584 126988 131474 160658 85833 82531 95034 124647 310469 217185 93786 405084 170289 118121 154952 135894 217637 133272 215430 99399 140837 336421 208571 162148 150031 189690 306612 102909 144525 114521 137104 62304 129681 97454 125221 95842 147307 141903 110148 128063 185139 157792 105539 248515 139800 112721 122187 29260 80839 72777 87213 37055 115737 47681 77842 111443 195988 114977 62647 178813 148420 175470 189181 217690 80910 81612 91635 196851 80830 127813 89631 49587 130389 229286 115314 75567 134198 94844 105823 152523 248671 142340 77204 262195 121047 69606 136985 100951 105186 131569 254872 232866 120638 267163 138489 64389 89651 183151 65753 120212 102988 101987 133068 148796 257186 121961 222998 175378 117676 128802 113107 152520 109734 134302 244513 98081 194037 243935 137735 114632 175206 131446 67433 80270 167054 104477 47280 108372 63380 66898 116596 308411 241191 156493 98163 131225 135127 291160 139621 62117 71263 248702 90149 117707 136909 117747 86353 88132 159251 243432 80127 130374 224206 97062 216361 121672 62261 89963 88177 134698 142734 116792 243782 75558 213118 110573 125249 91153 342343 214033 130946 149287 282778 84482 134662 103707 119208 217500 54787 209341 264816 109122 KETOLEUCINE (M+Na) 18015 21672 25752 25509 31228 31145 32617 40485 15806 46175 17425 17224 15748 23206 30302 34229 18016 21257 19931 24498 13191 28121 26921 27352 22612 26439 16698 25211 19357 26453 22041 21273 17183 32848 25352 25533 26445 20014 23752 10039 20459 32519 33160 22579 15506 19857 45402 22943 32542 29819 21905 21264 36498 26113 35498 23113 19059 22915 26131 23494 29322 23173 19878 26462 34836 29298 30485 25627 25406 23151 23649 17329 16528 22821 21784 28816 18249 21721 15784 24462 30014 33683 30855 25327 24505 29183 24413 22328 30733 22434 24531 23474 32300 26186 29328 24733 28874 23659 28173 24525 20117 30585 18713 25729 34676 23977 23401 31033 31625 28998 21672 19279 27933 24637 22793 39022 22864 18921 27531 25709 18206 18425 39107 6449 41003 39950 30054 23159 28248 31762 28159 23638 27691 22682 28594 25315 48933 24088 27192 28150 14200 40929 25888 22067 35252 22892 27273 23473 20997 31986 19947 24481 27158 17697 24887 30369 24201 28097 27807 21383 23796 23011 27993 17428 12383 14162 29094 19906 23806 23146 13120 26426 22569 15719 16234 25982 27426 20947 26061 30836 31075 28041 38245 20973 21293 27186 21762 29131 31592 21718 30751 24070 26205 24559 33081 42649 28912 29155 27741 20135 26549 12383 24146 23257 38263 21829 22602 KETO-PANTOYLLACTONE (M+Na) 15058 13308 14350 7970 8670 13253 15797 24357 7780 9856 8643 6825 9740 7161 18397 8434 14173 9458 12100 13185 11725 9748 8430 11439 8369 7318 6450 7652 10477 7228 4494 3377 7139 8352 3495 4966 7198 4823 7168 6907 5701 6439 8234 5343 7456 6696 8924 6270 5132 7676 7036 10237 8248 6862 6787 5155 5699 7569 6178 9414 10017 4004 8807 5806 8655 8984 8260 7187 10855 7700 5435 5550 7879 5661 6958 6175 6532 8497 6485 11867 15365 6661 7637 12420 6646 9075 8900 10125 7777 8621 9893 9060 5890 4705 5775 8511 14895 7667 7185 10504 22375 7804 8513 11094 15620 11190 9056 8219 16162 16897 13112 10561 14407 8921 9095 9585 L-ACETYLCARNITINE (M+H) 508073 1560297 2145360 2151066 2234719 1624737 865487 1228218 1623674 2750507 3890291 3717504 4683886 2456219 2459902 3086117 2908240 1493961 1092134 2339731 1786232 3046511 1915424 2461767 1985736 2287233 1210259 2224790 2064090 2144613 1965770 2977406 4672426 7561015 3054023 4096145 6159921 2061758 4285766 6106754 8819938 2401131 5229831 6176448 20200000 13500000 7195906 8401130 9844636 13500000 25100000 10600000 3293317 2907384 38400000 16100000 5226208 14500000 5423909 29600000 4541898 24800000 9399278 20900000 11800000 11700000 5058587 41000000 24800000 68300000 34200000 39200000 36800000 9749747 4627684 16100000 22000000 8525650 2462495 3201378 13300000 9634991 12300000 9911761 L-ALPHA-AMINOBUTYRIC ACID (M+H) 12666 9567 10594 8552 11073 9367 5589 11603 9053 4808 5837 3658 3943 5902 2081 5434 9847 3666 4790 9496 7221 6471 4551 2301 3437 4576 6786 12603 3094 5990 4240 4523 4459 7226 7121 13858 3657 4799 6671 7558 7812 4112 6296 3333 4700 8065 11080 10089 11132 5419 7411 9082 3622 7498 3331 4504 8596 6348 9191 6245 6295 3549 10347 5912 5705 7973 9421 3889 6415 8809 6824 4200 8182 4766 4573 5517 5860 5018 9418 6120 6063 7763 11121 7567 4276 4557 8433 5801 3953 3969 6801 4183 2721 5750 7310 3772 4825 3229 5301 6052 4350 5760 6147 3697 5165 4331 4616 4718 6730 2517 5016 3780 4101 4153 2922 4332 3478 12976 11456 4448 4528 6306 4442 4396 3424 4322 7024 6457 3605 4882 4127 5426 4684 3744 5136 3065 4231 4903 12522 3380 3564 4872 L-ARGININE (M+H) 34256 48595 39412 18278 35363 32114 58579 53424 30337 36136 47007 33154 30344 35920 45341 41514 33392 60664 30772 53626 57060 40630 44008 27651 41226 40560 23104 23208 36436 52185 37014 30587 16815 54299 51392 34782 27636 31554 37949 56424 52101 46794 31646 57906 40732 29007 41470 28706 15031 27680 39706 23780 45796 34622 37530 45703 49431 36281 37733 26173 21476 22448 23629 57527 57055 40656 33584 59731 46273 40461 27617 32813 45506 39979 52122 54806 44622 27824 59444 21161 47102 30863 22351 29269 40138 41918 26982 38103 27822 76219 40258 30714 19126 34187 40439 32747 26025 40608 42556 28150 24535 37328 62485 22170 50008 51800 58083 47405 31197 23012 60793 43698 32581 30199 54363 34859 46175 85738 38074 28204 26783 21837 32736 36857 20609 24918 44580 42389 44746 19580 23138 48405 29393 36110 33189 44560 17980 28686 30888 40784 31409 24605 29811 96048 62505 21790 30619 35125 33747 26115 51845 63602 36660 36547 26962 63024 19025 43789 36024 51091 37532 37973 28463 49978 33071 38844 60612 33599 33559 26987 64773 48315 60010 48925 44955 57246 45963 21864 41789 48589 45866 25258 37779 50166 59895 26657 28681 27095 45037 26377 29305 36080 47357 17169 15348 18105 20616 47684 34670 59574 32975 50981 34788 33138 23652 40411 57290 L-ARGININE (M+Na) 23685 26184 36561 23167 40210 37153 53519 54345 28172 42360 31037 24249 23465 31170 30638 41768 23759 31880 28699 48301 24552 53110 55164 32916 48991 41037 24357 25097 24208 32923 30971 29099 32199 49481 49943 29671 38234 36559 31696 45406 34252 47660 27303 24704 21614 23964 45023 33727 17244 23420 32962 23723 45541 35264 39846 33755 29542 30317 25222 37642 22406 28512 18621 25968 26105 36790 23439 46251 49631 30259 27925 25811 28707 29909 42718 39499 22427 21543 31574 35994 35667 35692 39762 21708 36300 42374 31997 28964 28497 24383 18111 27733 23839 33105 38415 27220 23468 36075 35548 24710 22651 36285 25134 17980 25693 47799 51931 30009 42443 29488 31316 43765 32112 29422 30124 27160 38214 30523 42522 24518 20733 21958 30197 43341 18175 23034 35949 33600 41566 37198 25292 43428 36532 36377 37134 39739 30292 22646 29733 26286 25230 43285 29425 29366 52146 30131 26884 34600 35079 30498 43644 30594 45389 38182 22453 42238 18824 42407 28078 25403 28308 38463 19054 46399 26018 32677 43176 38286 29181 35331 46811 42144 38560 46377 38706 29388 32209 33643 38836 49983 47128 32541 42733 48863 45485 27835 32426 22339 41242 24980 38317 35779 38982 28778 16339 21350 23353 42663 29864 40962 28436 42827 40213 35340 21650 32447 40015 L-CARNITINE (M+H) 377693 116763 216494 272936 41313 503977 188254 194316 113207 180589 191605 913612 184479 14736 277746 457667 244502 218621 171523 97937 250470 175747 248958 52681 289517 687115 155142 175631 45987 107016 206401 157086 228232 1897507 276983 114977 411982 191390 160541 197528 205442 64842 163368 386316 481078 145956 124911 163436 25614 70051 273063 2155854 339037 251062 4796152 970132 74889 167663 321914 217896 561889 87449 5237128 810644 361281 299246 280795 73632 228323 134990 354523 220834 819956 389656 103198 49132 209794 45538 263685 735705 420261 3719705 140499 3884157 260557 108259 653839 136276 15552 24435 506725 162100 234152 750915 215571 430808 375103 151042 155381 204392 240514 133512 39269 248768 241540 140270 160420 888824 1022169 113561 220456 114855 266699 191777 189736 502225 152431 129605 124548 112935 521244 129249 216424 167750 52603 93267 27787 39907 83190 179975 407990 149090 146149 234895 90690 1366569 30216 174122 122830 153617 211206 100978 46247 1048175 151301 251381 132089 89733 165127 26204 1145956 74072 130758 103462 451231 61988 230266 L-CYSTATHIONINE (M+H) 94985 100056 114124 118603 97811 106470 121297 103053 108042 96251 110387 113340 103472 84445 89636 129799 84157 103883 92906 145188 99862 120532 92976 114017 119130 108947 105140 100122 109970 106564 115953 93915 109868 129127 65078 115726 98222 114515 110050 100574 80870 129539 106321 117134 100581 92263 127008 100079 119143 114170 103171 78456 118954 116490 96431 82863 100624 92013 88438 103993 114923 118658 104953 108865 111876 105157 120129 115488 106748 94888 86378 124355 134066 109264 95254 108063 107347 94898 99147 90096 92625 91424 123324 101402 132565 66706 113864 117983 118423 98245 111732 102992 105394 107354 102736 113067 89528 112247 111831 85073 112738 113747 102851 98926 105887 82887 103988 98660 85664 71601 91499 141833 125497 126749 91833 74646 88178 99967 96810 80507 68268 99525 77974 89414 104389 110206 124358 106354 100848 108624 109746 91952 107248 90778 115681 126433 124279 90253 117734 125903 94575 105885 74692 122087 106357 104207 116502 110171 109027 96602 101054 89167 127908 82881 125367 122921 91767 102037 93764 138018 118949 125203 112202 106226 88594 107646 92186 109103 125573 104837 89684 116764 106260 126371 122701 101678 106541 96873 118122 96662 94881 112513 101892 112150 104127 108345 97021 89568 82527 87127 105306 115387 82025 75252 114607 98281 128840 91289 112547 78983 124069 L-CYSTATHIONINE (M+H-H2O) 68583 4384 21568 4899 7893 12293 4197 6657 4244 12878 3130 6143 9951 6450 6808 24454 5143 4788 8067 5771 6954 6520 30237 5375 6827 4007 4114 9418 5541 1583 6605 4432 5754 9719 8752 7512 3767 3226 2582 5383 4236 1810 3111 5536 3779 7811 4368 5505 1734 L-CYSTATHIONINE (M+Na) 22683 16390 24433 66284 21139 45399 30764 40190 14373 30937 32980 16974 9120 1491 23288 9187 34923 17717 48297 64986 67915 18168 34035 37905 27269 52345 35759 38636 35783 25218 22636 31480 38469 40633 31285 21884 15207 9615 45512 18484 18056 20778 24054 51051 19715 93739 31960 36142 12879 41532 44034 36714 24551 36380 11838 27450 18916 35129 35079 42663 44709 30776 28571 49048 23360 22492 24457 37000 39130 50902 17688 27800 46202 33407 22996 27436 15897 49592 28903 16418 19026 39797 33371 27608 18265 32293 36136 33471 26859 24873 21053 24475 20078 16502 15705 13788 44224 44697 125144 27739 26479 45595 49833 63656 16711 12396 12537 34302 79838 69165 27631 55665 34051 7790 20228 15588 24752 47174 32041 39112 36723 32933 33943 33835 67516 28752 161488 33666 57928 40393 46553 63954 22062 18846 59238 40200 73894 36253 52535 65664 22237 62783 30100 44157 19278 52919 63228 28723 22202 18452 71884 35177 52670 74719 29954 27618 36769 26568 16932 57161 63342 16517 39118 46133 38465 30265 22813 26449 29440 20643 28084 82100 36284 54025 16093 29661 19376 27687 28164 39052 24711 36098 16319 51735 12961 55399 14796 98982 L-CYSTINE (M+H) 2653 8252 9689 8840 11360 8287 2972 8926 4964 9370 2009 8713 10926 9627 10590 2261 1597 4182 5395 1902 1534 8367 14861 1821 8537 1867 5050 3388 2530 8848 4075 6220 3158 1557 6409 1459 1783 6988 2602 4147 5761 5010 7052 7580 9806 7499 8951 7189 2577 2813 6986 1161 1937 6827 4280 9618 5684 7069 1631 5710 7482 3617 12458 2045 7022 8019 7778 12621 2472 11392 9567 13757 10411 12567 2684 12020 11652 6129 10598 11496 2426 1996 13646 2794 2384 L-CYSTINE (M+Na) 9196 21877 11773 25564 31824 24861 10772 26663 24259 13505 4859 9847 19288 14873 16601 27846 9445 26205 5293 31697 27147 16876 12361 6647 31428 19357 27072 7586 21212 33548 30217 9181 7262 29706 10157 7457 27595 19272 6901 27116 4827 20539 16987 14866 6057 20806 15727 10957 6804 17641 21585 10990 16052 7171 20899 11338 12149 21664 16421 9945 24332 22431 12344 22644 26661 14369 17996 14128 14012 16651 33968 LEUKOTRIENE B4 (M+Na) 12206 5075 14226 8477 8015 7681 6774 7866 6886 5064 7053 13477 6452 8519 8291 8684 8776 5119 7911 10122 9120 8418 9412 9646 14153 12682 19077 12360 10877 8778 6637 L-GLUTAMIC ACID (M+H-H2O) 11265 13260 5160 14497 15764 11788 2277 3171 7810 32378 15849 42594 2112 5534 17712 4540 18827 2810 13517 45367 29060 32124 6521 24100 22879 3977 74508 L-GLUTAMINE (M+Na) 10883 15782 71353 14098 41284 13052 17863 50115 28852 55771 88380 84236 19538 16326 21369 16523 59244 18548 15211 16016 13817 76018 L-HISTIDINE (M+H) 17235 14424 12462 13490 8034 9975 14155 7756 8108 13544 5201 10521 13718 14613 6468 10106 5514 10834 5313 9390 9895 6952 12637 10664 5609 7767 16689 7818 12803 12196 5774 12103 13613 12732 5832 9208 12372 3493 15005 5339 4970 11464 7556 11325 17509 3296 6815 10069 11626 15029 14460 5270 17313 12091 10161 10450 16455 5656 10726 8624 5603 5543 19629 1121 5562 19728 6926 8206 7008 10750 6127 5617 21149 13420 2343 10523 LINOLEYL CARNITINE (M+H) 894384 474103 508734 285161 1916763 1402792 865423 384193 1640798 291255 583534 617365 473320 387667 1390972 148059 140387 1723789 328158 988548 1638613 1556803 996282 772318 533148 620072 511176 548941 365264 555302 2458860 1602441 514441 1924966 1415462 1101994 727811 272312 777513 545052 912566 1743641 2092720 394160 796048 674263 1961852 2116204 761429 1055248 281331 293443 295699 396900 2735773 444520 449048 862280 696544 950990 436451 245067 432909 866466 480697 263454 296702 2637805 346842 1847781 992073 3114234 581327 1168743 392271 1618396 429991 526999 461170 2502117 368139 1018330 558419 582807 1273752 559629 376440 391454 517825 454640 453457 329054 1149390 797991 516824 316281 1753405 303362 209057 805622 414593 911793 712393 467637 521956 244912 722215 575275 319640 474673 508835 1223538 177610 1625979 1071033 523036 1338502 1116366 281107 353240 537786 765619 776823 1515022 392725 1334621 1765673 330098 320639 587581 535633 549516 784518 478684 542264 1047946 244657 396708 888449 1464728 313426 229946 309201 861771 366011 641566 1014851 358841 1033927 1769330 580375 461667 178350 608400 868820 853431 285272 301986 495689 791694 251182 235432 505298 327701 1038972 767525 1130015 2540398 550339 261078 168405 3240740 921168 1698296 806171 1135589 212018 197304 L-ISOLEUCINE (M+H) 35100000 22200000 24200000 25400000 21500000 39600000 13000000 11900000 24200000 42300000 21100000 26400000 22600000 24000000 24700000 24900000 19700000 41900000 36200000 17800000 19700000 25900000 21100000 21200000 24300000 25700000 23900000 39500000 44200000 20900000 20000000 22600000 24200000 23600000 20500000 18500000 17600000 18500000 24700000 23100000 21600000 26400000 25800000 27100000 33300000 35800000 47300000 19400000 27500000 25100000 23400000 17100000 21300000 25700000 16700000 26600000 38400000 23000000 35600000 27500000 25800000 18300000 35800000 24700000 27900000 28500000 35400000 23300000 26900000 27500000 23300000 33700000 31900000 33000000 10200000 40000000 33700000 26000000 32600000 23000000 26900000 16900000 14000000 38500000 21400000 16400000 24200000 24800000 22900000 26300000 37700000 22200000 43900000 22400000 25500000 26400000 24900000 13300000 26600000 25500000 25200000 22400000 25500000 36100000 40200000 24100000 28600000 38600000 25500000 27200000 37600000 18700000 24300000 21100000 34500000 42600000 12500000 23900000 43900000 19800000 34900000 22300000 21400000 17800000 22400000 23500000 21400000 22700000 22900000 28000000 23500000 21500000 26800000 24300000 15300000 14200000 26500000 23100000 26200000 26200000 19300000 14400000 20600000 22000000 31800000 17800000 38700000 23200000 21000000 23600000 10900000 20600000 26000000 21000000 21600000 22200000 37000000 23600000 24300000 35300000 22800000 22300000 34300000 28500000 19500000 21500000 35600000 16400000 39000000 21800000 21600000 23200000 21000000 35600000 21400000 22900000 22700000 26800000 22300000 24100000 21600000 23100000 23600000 23200000 21100000 23100000 26100000 42800000 23700000 25000000 23400000 22600000 21400000 44200000 28200000 26400000 27100000 30000000 35200000 23900000 19800000 25000000 24300000 20200000 44600000 25200000 21400000 L-ISOLEUCINE (M+Na) 878903 843539 631497 629302 627596 611493 1022793 825042 652371 1816565 557000 842312 596851 640309 705601 1868070 529229 1058181 907303 608690 668167 374209 890875 631361 346846 1081159 874985 1007739 744421 620394 552905 587964 657597 1556842 1285828 520274 1078786 1045726 1377451 1008470 578100 1236737 707750 676502 896016 936993 676668 1179463 779721 679697 1140274 997068 1337272 548401 933830 739035 1032867 597338 941791 792957 729117 1107050 872382 942089 933919 392280 903950 664227 1371704 775945 632202 880109 806146 1181534 622849 937833 904031 729519 854415 1199770 764825 426771 755543 1032709 1136981 796097 1273364 672232 1262846 691598 673291 613136 248927 673870 559683 735201 684631 715861 729111 704765 729229 615855 925624 885512 697451 1325093 718954 984072 581410 773934 988430 882029 654484 565022 870674 1113570 566515 619457 956125 511283 631103 632364 672874 950492 745421 673519 680902 637509 637883 783743 627174 907651 708189 579083 739572 661323 820059 656028 756264 769370 643231 664702 772202 841496 784243 694499 1006758 646162 625129 649714 1238632 640308 662252 574228 798779 655025 932665 1420830 696333 887005 643539 1304681 860007 283385 506943 574474 1087795 252020 1045161 608487 539371 343233 548364 682113 829582 903319 637872 753262 604162 304639 1558431 603355 693160 1324256 421661 709441 741712 1230920 647836 703254 1468626 597587 601855 849345 812446 789005 762870 392020 927898 1316234 690233 550279 104732 555237 1488908 697100 910394 L-KYNURENINE (M+H) 393755 655878 473738 401367 408132 437567 699845 531141 438375 640930 363932 638696 453826 556326 581514 673344 259425 468965 374722 505464 315425 577725 548794 397863 334427 360813 536046 673061 669614 488829 433365 372729 843731 704777 489499 484226 504144 495744 750767 483675 542526 609715 556654 490358 356678 605514 707878 496206 474565 558058 590307 766883 512370 994180 552229 630235 558714 355571 544138 548020 386863 356468 403456 438263 444554 426582 780713 490978 634196 521106 604760 509514 505435 561862 601061 400798 326065 556590 394546 566464 616338 621394 606467 574694 524810 495057 407103 449513 510329 450736 830423 375641 465167 356991 545558 411705 344550 536631 557826 472302 492150 486351 625516 478967 552306 299154 730259 487529 445664 382534 432060 470689 727729 404401 336786 403808 654726 428271 447843 397368 428567 481048 643840 437190 655532 318889 309599 488548 378544 570259 487516 445946 399926 393713 397025 515905 514810 579764 514095 814664 449163 518832 494717 423238 486366 425228 423199 335344 402468 503511 429682 352525 421872 495378 391828 390310 446294 422466 809143 441747 608843 578062 503549 395468 738254 340024 470746 357996 570044 380660 381767 446017 623831 451876 587482 327577 361273 401556 437763 588429 443614 409831 469121 482908 357250 350823 457826 498057 386780 599030 692154 549200 455414 523332 591244 580213 448689 634273 581868 481455 361573 400208 434997 325175 552315 487169 444775 L-KYNURENINE (M+Na) 7812 5239 7676 8057 11499 9873 8754 11384 10510 7093 6380 4310 7488 11615 5122 7874 9439 10710 6685 6351 14489 15223 7667 5949 5760 11699 8870 9154 5911 6320 8378 13818 7511 9172 9843 6323 10388 10344 5307 11447 10229 7401 8344 8356 8469 7061 14466 8572 8869 12461 6062 11098 9174 10311 10139 7225 12385 11439 10854 10468 8790 13167 9562 14007 5967 9705 4490 9529 7143 6446 8349 9613 9486 8790 10288 7908 8060 6295 5061 6194 6218 11976 6064 4497 5086 5557 11586 6324 8398 7331 12349 12392 6147 8526 5477 10024 6084 9244 8391 10303 10042 14916 12502 8904 7335 4818 2890 7929 4575 7928 3736 7175 6580 14160 12534 9139 12154 4529 9172 8253 5994 6453 10389 17193 4574 7559 5097 5578 9516 6250 7560 8227 3354 12267 9640 6229 15047 11520 13438 9791 18722 8854 5908 3922 9326 8900 L-LYSINE (M+H) 84370 94936 117132 97744 112395 128803 160215 158679 123401 133597 100496 87069 97295 141669 170474 161470 106874 112367 107774 128619 54209 203892 151635 129328 176074 127184 91294 103953 100915 153060 121011 131874 131911 171523 195844 123168 99856 103933 104459 104475 107832 114037 140445 84279 83806 79826 146812 134536 149216 109000 94107 169211 143668 98918 142696 152200 96195 105731 84315 172202 101474 129426 92383 77039 86871 101160 73460 103900 86264 119422 124218 93737 72198 96145 115836 84605 74305 100892 74495 162334 117143 182187 169183 113483 122927 142588 79642 98186 134478 79307 66214 119176 171193 125005 173968 129450 135085 142731 94503 116210 102008 117392 92925 79422 108778 177174 147779 80150 121136 137696 84379 114878 139065 123488 128722 104054 116007 88199 157488 81200 88287 147591 116130 144542 137784 125471 150483 119845 111596 125488 86428 103503 123537 75347 120603 132741 171783 75860 119338 106484 74803 114226 113306 71356 143560 129242 102699 135398 98960 109037 87604 84807 93272 99695 62982 124660 87113 96727 114214 87711 101897 90975 97417 151055 79522 100886 178553 115526 108983 157506 101106 107303 125116 145005 115779 108878 105411 189043 120881 157978 108472 108549 178040 100106 131850 149696 115978 129722 120061 118166 131603 123164 122180 161287 190151 165196 156305 147797 92962 99139 132548 115406 131223 81636 97592 135736 106965 L-LYSINE (M+Na) 19639 20447 24296 20644 23198 26821 35255 33750 27186 26653 20641 20372 21376 30726 32008 32620 22936 25040 20832 26190 12221 42236 30520 26677 37235 27166 18794 22098 20109 30572 25775 26561 36869 39306 21376 21702 23850 21318 28566 17704 17128 17338 28756 26536 30368 22418 34642 28636 21889 31946 31249 21935 22456 19130 36297 21422 29096 21283 18419 19625 24137 16643 23521 17937 26524 26977 20588 16906 22037 24958 18552 17352 19603 16889 32389 24793 41474 34041 23910 23804 31596 16773 19907 27585 17353 14371 27304 35869 26742 35895 26753 27228 30823 19431 25518 22394 24587 19416 17158 21970 38073 32758 18912 26305 27500 19854 24219 29995 25587 27908 22523 24522 19111 36342 17464 19530 30862 24313 30046 28434 28589 32181 24552 24561 28138 19515 21170 26984 17731 26028 27952 36361 16228 26735 16359 26940 26756 14762 31823 29658 28187 23131 23638 19477 18293 22816 15491 28185 20532 20357 24673 19616 19920 21476 23310 32434 16982 21218 34994 25424 23676 33843 21678 26782 28667 29259 24796 23536 21601 42438 27382 37794 23905 22129 35738 23808 31739 31221 24096 27784 25566 24702 29538 27243 27003 32885 36915 33452 33729 31114 20439 22263 28650 24480 26403 17191 21892 29481 23402 L-METHIONINE (M+H) 2236234 2194024 2436819 2243879 2254445 2191939 3327738 2367656 2686460 2087756 2152069 2498037 1792472 3119001 3096705 2478886 1693186 2758674 2509544 1598836 2017008 2918159 2003894 2322033 2958709 2838133 2357433 2882901 2688796 2320662 2107802 2322281 2348622 1843830 2118693 1869679 1906985 1605710 2006626 2790218 1906950 2485216 2873171 2035173 1880266 1778951 2161110 1718668 2471463 2328221 1972156 3580934 1751937 2665303 2718140 2675098 2752233 2125514 2374318 3177279 2571180 1786077 2901932 2134401 2523138 2883525 2308951 2212419 2268798 2459636 2766352 2770701 2215456 2416628 2447154 2998858 2174491 1993715 2106021 2232900 2554604 2124349 2655854 2734572 2208977 2712572 1969479 1970931 2472082 2040389 1935749 1890202 1864345 2400394 2049063 3594653 2747385 2494304 2587113 2195999 2460625 2672104 1988727 2153985 2476362 2374376 2853745 2380168 2602596 3368178 2642117 1679021 3278087 2601464 2486797 2771491 2572364 2136142 2335713 1955645 2220256 2631800 2235386 2296197 2485895 2463338 1983063 2552872 2719240 2533467 2134246 1627102 2888877 2030576 2274048 2337864 3025438 1832874 2583020 2608713 1886163 2368295 1521026 1793680 2386743 3153487 2236894 2728358 1903969 1948955 2176813 2106027 2472623 2241339 2014061 2624423 2271098 2672641 2871779 2234630 2044721 2069699 2432283 2778924 2023221 2253280 5251987 2218975 2124711 2613667 2107721 2156617 2559269 2368751 1446616 2756904 1996821 3605198 1695484 2079805 2550211 2174284 2791002 2544627 2289237 2305036 2724960 3255814 2280785 2184252 2836140 2272734 2257677 2511806 2438085 2545729 2820710 1835628 2324986 2374592 2559318 2533767 1465358 2186091 2469198 2610070 2228418 L-OCTANOYLCARNITINE (M+H) 206531 1263436 1203516 889341 524513 4838277 1387948 1400355 372459 11800000 378519 486046 366583 481554 213640 2470275 142556 511956 536715 4500106 341352 1214781 3616557 2047340 1440897 581824 1010686 340397 389779 255848 276197 190518 1268607 8521931 2660537 385070 3503428 1224336 1849651 843470 261937 607768 1021473 430085 311810 400810 2552087 5168955 285720 1012260 792706 1306264 5457745 1121099 1639805 142283 360387 163848 270481 111341 867183 6444735 284887 941085 438667 1775764 500118 837861 1273195 320364 180393 106956 305744 542893 1427856 366407 405029 177064 493024 4780083 462055 1865887 777331 348900 8747793 663660 814835 255017 2029352 447834 234010 265488 4589426 540125 5328752 150662 810385 1942071 1027424 144110 609451 1214215 671148 252108 834527 456700 3070508 211165 1426115 819151 1316314 5671864 259756 476554 298506 165668 1330616 805521 5557102 598600 156529 476799 259133 398573 548984 764510 333537 1410074 1033189 993983 501075 15500000 1362324 1950010 1192453 3386490 917286 971234 715334 778000 282993 1636444 5467440 408834 2609070 1626799 524957 842261 418336 976846 1646837 569110 1290812 1412444 616288 453594 166671 557022 872446 668263 480306 1297192 444370 551319 402286 278185 146758 1732157 305581 667209 965641 745854 656716 3202966 8845093 902333 477338 427082 788666 3830985 2248527 627692 1035190 1424588 5446279 618501 306006 216265 356962 608431 1566172 1262470 1126172 2501477 223875 1059109 259228 7135214 219510 1497319 2210785 2248911 7164618 551531 652014 633048 1645622 L-PALMITOYLCARNITINE (M+H) 307324 488418 293879 384444 254252 747046 614276 536089 322614 1248889 279091 376250 260200 293914 230487 803911 144811 286408 385826 1178102 248354 525448 811479 494361 437783 343679 479392 405851 513467 369503 387833 287697 469102 1146500 398984 342821 599573 521085 436960 391309 274447 262770 417476 459808 398885 575748 941659 646671 404032 511668 567004 809524 918300 551308 612356 266522 390316 193140 394731 246623 343743 1080575 533230 474457 425329 343048 594682 436517 470856 359350 294746 244092 412256 523599 569956 427248 296592 228736 333117 771009 317885 761128 525997 727637 687145 393575 472444 309463 462069 546053 359656 283828 855935 293014 721146 179372 606790 420678 406686 376596 308555 495187 299448 274583 547784 242509 565818 215567 483685 379922 339226 1009025 247045 138303 298494 370668 416300 353581 826677 297552 374526 381261 109360 374302 420860 218897 313853 343596 428584 647428 161727 913901 514696 588798 752275 646014 124632 448255 412144 356576 369294 419971 739347 334263 641759 619619 434947 176676 502660 386225 517147 444309 359611 446304 351009 365981 462409 336234 339005 184296 311357 470377 318426 302031 293421 228977 189674 378633 382082 181137 435316 382998 269118 550471 537669 433182 469228 113632 309128 505404 439324 223390 262213 339187 520494 186272 142582 372744 362330 342234 337104 465471 501921 985148 177533 119059 150760 1050342 221849 310843 599578 273427 584792 123975 233846 264666 435211 L-PHENYLALANINE (M+H) 239921 205505 103016 120912 154253 253209 104828 126808 206696 82283 155764 127004 325954 92926 104422 110574 311313 155174 382597 84409 215679 133479 167565 901034 177056 105214 163940 236404 107205 90317 293050 84769 117052 61044 136805 309018 64572 97749 128712 180692 302140 237810 64086 102087 326400 260137 77328 153321 200491 53214 105489 137784 160287 92720 94347 80436 97944 226726 269206 164863 51597 159181 192051 266137 76320 125857 250855 188643 157325 195570 114159 213836 142189 125646 295905 115496 230436 190762 241913 67190 173812 170852 164267 97154 113310 120944 123862 324572 108266 93151 179119 173270 113289 272105 82832 68865 129432 191445 74637 107680 299513 233657 294068 94511 96402 127541 895893 171533 172316 244029 188137 129353 255121 229352 143794 235791 124579 243086 50641 88718 109391 81245 151538 172244 189774 82102 162786 300665 60684 167784 146799 71535 98840 98706 162198 92223 150334 205664 274853 116707 431766 148999 95273 184323 108890 72101 136009 194873 269903 174019 144162 202729 112283 912400 378562 273953 137640 77885 94465 116877 363919 110392 203444 106437 254013 193860 424183 113144 164323 242276 872651 144396 253432 111320 98061 83519 118491 221780 67927 81692 76247 103346 190357 124161 160462 269641 137359 364748 245644 428962 32863 356151 112999 65635 260707 319307 483500 103665 88607 124181 99686 129649 91913 496589 214822 167724 278150 L-PHENYLALANINE (M+Na) 28312 23969 32238 16158 27268 30071 28017 31954 35890 32296 39847 21839 28520 16958 14202 27756 17665 30342 34120 37776 24942 22467 9520 16374 17275 28709 21125 28501 23714 36393 21362 22608 19848 26977 34353 21460 34218 19563 25672 26861 41226 2859 37111 27252 39973 43251 23291 37289 36672 20378 23601 20476 19092 20821 15176 31899 16525 36448 44857 21829 28836 22782 26250 22522 8293 30672 32960 12754 28904 24386 19420 17067 15504 32984 23882 16016 27246 14646 18913 20849 22695 28241 29014 21571 19337 33283 25949 11256 16008 29819 22448 30092 17413 20448 25948 26023 17401 23518 22988 26818 11317 19309 16022 18056 21629 10901 30268 16592 25541 25395 23728 18649 17796 13100 17820 16695 14534 18363 18579 20317 24232 13550 L-PROLINE (M+H) 2062795 3323496 3436883 1782245 1989415 2140792 2711997 2452377 2843129 2826163 3451435 2669379 2046460 2794186 2617367 2367054 1379320 2985006 1842707 2849821 2377427 2876597 4468627 2873090 2663783 3618290 2394825 2714730 2881912 1150809 1295879 2138229 1138285 4088352 3233097 1967278 3295575 3096679 1508207 3151844 2399615 2744545 2728580 2046476 2994304 2064637 4092701 2729421 2783014 2461122 3438641 3452517 3129864 3354291 3252624 3072629 2639523 2891806 2835627 3562898 2523201 3026494 2924100 1752042 2828088 2566289 2573276 1142562 4098783 1633623 2775188 2741328 3032776 2156973 2337627 3361975 2928719 1868656 3170158 3836432 3147760 2837746 6023327 2204574 3559155 6394320 2938118 2440936 4205695 2620815 2288671 2491570 3922766 2247133 2784999 3389681 3990494 2548926 4380953 2480296 5474689 5150367 2219112 3744439 2287401 5156028 3072752 3226967 2269940 3379261 2111873 1892514 2955541 3307361 3085888 2617964 3057473 3060565 2950492 2833259 2427886 3198528 1902498 2225249 1928858 2462393 2024526 3777838 3208421 2626514 4810342 2794824 4283407 2822506 2244237 4212656 4511768 2611119 1939662 2227768 1196602 2784531 1945573 3049944 2456630 2478128 2543015 1899265 2041375 2144448 3296775 1951011 3354578 2339488 1306664 2790764 2850561 3442575 2880883 3031110 2526312 2614995 1927392 3687213 4299976 2146222 6370809 4435744 2796289 2137985 2552951 3386973 2680939 2608768 2706207 2985319 2823044 4138379 1595344 2184855 3333380 2276529 2179027 5229153 2107391 2173096 3634263 3152783 2105449 2765622 2912088 2870329 2039865 3490902 2367986 1390171 3131471 2186716 2579251 3656684 2951722 3794385 3675044 2477079 2175409 2105470 2040728 L-PROLINE (M+Na) 214725 268195 313587 140745 186888 176971 298956 260128 260493 261789 304740 222679 187995 249256 257014 295384 174921 271825 150050 223202 220039 305093 366564 240353 449466 303947 217801 273694 255287 154374 118443 218407 188325 308867 337836 273327 247081 272251 216435 273962 213353 224089 279009 179997 266265 194110 301497 217237 231942 218240 315395 345386 245543 276033 332425 325586 212416 290726 228898 338473 249415 268718 237825 170976 280542 267019 233051 171071 347129 147175 276774 247743 265634 193275 243623 344947 271937 182991 381025 315661 319416 305456 738013 185718 312525 745897 431748 245219 406863 295298 218144 244091 348064 219490 382746 311246 410551 471236 443653 239370 588150 518956 279092 328012 277939 513184 327733 306189 180446 317940 260567 197341 266114 297201 295784 226489 323082 271654 253898 270735 250876 327212 183759 211929 211357 249307 212046 388720 321539 262576 516920 332068 395505 327680 220731 498125 494009 239043 168629 200081 315571 343420 161206 269455 253875 280815 296389 190588 192520 189918 261900 169142 296019 222906 140726 242596 261828 345680 369611 297289 237873 239740 173554 347142 414162 165199 616883 497172 321081 182498 292351 325602 257068 256170 226368 262129 271142 416657 147305 304496 311681 198231 219891 511843 244495 217385 376200 291844 249216 254322 305721 246646 192841 322278 226456 136938 316227 243265 228919 437122 393646 402665 318892 236158 253305 211876 164911 L-SERINE (M+H) 10185 9488 11246 8492 8756 10772 8942 8273 10745 10699 14759 9258 8081 11142 13619 10086 12259 7068 14828 6401 12562 14683 L-THREONINE (M+H-H2O) 41009 28838 31382 22191 28717 40339 39611 43412 45784 31498 39939 39315 31489 30218 24290 22382 30666 43415 22920 27480 42181 65380 34220 22292 51933 32692 32873 28180 48073 52237 58696 37703 16487 36953 45671 32755 30024 17343 24264 23292 26520 30856 27226 29772 39107 31923 13290 18976 11698 36686 18489 20119 14482 25558 24490 30132 31839 30647 31253 19749 10253 17249 28451 37362 61813 35718 28643 47078 20959 38227 38662 20587 29543 30382 16060 19758 39561 27053 16898 20423 34075 22931 24560 L-TRYPTOPHAN (M+H) 16900000 16800000 18900000 17100000 15500000 17700000 19300000 19200000 20900000 19000000 16200000 17200000 16800000 19300000 19700000 24800000 15200000 21900000 18300000 19100000 14400000 16600000 22500000 20100000 18000000 21400000 20100000 22100000 22900000 18100000 17400000 18800000 18300000 18600000 18500000 17100000 15700000 19000000 15300000 17900000 18800000 19200000 18300000 17600000 16600000 17800000 21100000 17100000 19400000 17800000 19600000 20000000 17500000 19500000 19700000 21100000 21100000 19900000 19000000 19500000 19800000 18400000 16700000 19600000 23800000 20100000 19700000 18400000 20000000 19900000 19400000 19100000 19300000 21400000 18100000 20900000 17800000 18400000 16200000 20100000 19500000 21400000 18900000 19500000 19100000 18900000 18300000 17400000 21400000 18800000 17400000 18200000 23500000 19500000 21100000 19700000 19200000 21200000 21000000 18100000 18900000 18500000 18600000 18300000 20400000 19100000 18700000 18200000 20900000 21600000 21200000 17200000 19600000 17500000 19300000 18900000 19000000 16100000 20400000 18300000 19100000 18700000 15900000 19900000 17100000 17000000 16200000 20900000 17800000 20500000 22000000 18300000 19800000 18500000 17500000 14700000 21100000 15400000 19000000 21000000 17300000 18100000 18600000 15900000 16200000 20900000 20300000 16900000 16900000 18600000 17300000 14500000 16800000 17600000 16900000 17000000 17300000 18600000 18500000 17600000 18500000 18100000 20300000 19200000 16900000 17200000 23900000 20500000 19200000 18600000 17300000 20700000 19400000 19300000 16200000 17200000 17200000 21200000 18700000 22200000 17100000 17100000 20100000 19000000 20100000 18000000 21200000 21900000 18600000 19600000 20700000 18600000 16200000 19600000 20000000 19500000 20300000 20100000 20000000 21800000 14200000 18500000 19000000 15000000 21100000 18600000 18600000 L-TRYPTOPHAN (M+Na) 446938 410788 475953 400466 412138 440769 473857 473194 522270 469694 443148 428318 450820 481481 488475 573464 407066 509896 465378 471876 384682 425566 536801 524176 453837 496780 484293 541881 535831 472668 447433 482160 475647 460087 455390 442674 398754 457618 394288 435483 484422 462668 472112 446423 438983 451092 530765 427229 490593 475532 493060 484390 448181 491468 488548 515167 526455 503901 477904 489886 518651 459092 426003 483705 557981 490052 490058 470313 483538 502183 489363 477155 488745 522382 454443 499926 458152 466042 419324 518827 485078 519646 449252 490158 468263 455354 448498 456650 518433 471014 437884 468386 528174 498197 528805 488401 481998 497079 514117 488138 489055 468428 470550 462025 489443 485117 444604 466183 495736 518295 518049 427287 487693 450902 480213 479713 442754 405881 489284 464403 460951 480087 412561 478962 453374 438077 441708 528352 461170 512725 531221 469999 460017 454526 433253 384478 511635 405272 495473 498558 450133 449909 438349 419718 408512 488408 502383 450554 456867 477855 427514 392683 420729 475346 442503 464379 441792 457614 479113 448879 470309 445211 509378 463065 447645 455639 555958 488221 482465 481243 451611 517174 487340 463173 406484 448339 460631 506069 496122 501422 426083 457460 492823 468595 458820 457752 506110 524002 477269 486562 501678 485850 442804 512091 489919 465477 498451 466079 483831 502856 368889 454837 444570 411287 499716 472973 457401 L-TRYPTOPHAN-15N2 (M+H) 5294829 5388000 5377322 5270892 5025681 5911743 6104450 5548948 4876746 5752223 5442137 5321238 5237941 5295595 4944386 5809294 5576661 4969883 5510480 5842684 5560370 5734569 6032167 5983070 5857734 5568198 5324753 4897663 5057954 5447831 5622002 5436261 5596821 5715231 5957542 5426727 5866877 6013855 5679824 5504067 5271126 5571907 5321247 5317183 5308000 5167137 5803432 6242666 5411849 5952668 5955455 5951070 6155433 5920574 6054716 5443969 5427724 5641599 5676553 5663495 5563587 6238217 5634781 5736087 5268743 5889621 5608842 5883078 5784271 5524880 5471440 5593297 5687580 5599755 6111497 5561792 5587593 5593317 5651465 5801895 5961393 5752858 5976980 5573123 6034214 6050982 5839684 5592418 6271631 5672900 5752857 5733424 6089611 5818069 6215086 5811768 5818566 6253856 5659377 5805058 5645790 5403975 5434190 5391989 5114786 5627549 5833493 5387613 5045758 5191918 5179999 6000477 5323312 5423111 5296128 5208418 5486615 5565674 5816933 5258819 5076036 5248551 5841906 5563035 5498182 5378030 5432452 5164317 5242752 5200064 4995585 5839495 5228235 5612151 5572816 5429133 4873731 5380264 5220558 5108133 5401563 5512814 5706381 5305234 5645771 5561998 5012902 5128541 5187398 5140663 5439232 5428963 5524567 5332659 5174634 5147189 5429274 5537792 5006720 5042875 4974098 5399943 4917136 5397530 5170401 5049422 4775000 5436446 4929038 5204023 5345110 5629379 5143188 5629069 5671375 5195299 5301380 5215655 5513452 5543407 5915325 5449522 5338869 5385433 5654739 5424974 5250634 5081904 5636727 5273976 5435820 5542919 5768290 5840112 5256984 5035168 5245952 5741605 4980257 5355611 5808651 5978625 5682956 5445098 5092025 5393639 5260226 L-TYROSINE (M+H) 8331289 9838081 8549560 8100732 6547500 8600886 10700000 7613651 9464927 9646158 10500000 9734738 10900000 11100000 8052946 14400000 6036461 10400000 9537084 10300000 7700686 11600000 9285794 9412061 10200000 10300000 10200000 8204402 9541764 10700000 8631743 8086181 10500000 12700000 11800000 8683229 7182985 7913777 7341077 9871612 7148344 11200000 9027811 8940866 6807100 8663255 10000000 8949345 12700000 10500000 10100000 13400000 8907580 11400000 11800000 9506226 8790137 10700000 8768005 11300000 8486640 8887537 8756884 7982492 12500000 9186098 10100000 9601751 12600000 9971581 10200000 9146526 7557941 11300000 7623009 10100000 6121168 6303567 6507177 6151499 10000000 9774525 8618221 7458637 9167130 11400000 12000000 8158342 8404114 9977069 7596757 7163046 7869146 8218876 12400000 9391428 9083196 9289673 9270863 8793131 11700000 8638700 8456443 10600000 9124918 10000000 6491227 8857303 8424752 10400000 8915013 6505506 9421606 7115799 11300000 11900000 7944792 6694413 6107616 7070200 6919811 8519490 7118184 8297522 8656103 7912643 6728198 9676329 10100000 10400000 8938619 8087076 8067392 7766889 8470534 6822701 10600000 5848566 8363062 8640363 6734553 8090123 9987428 7807308 9541725 15300000 7533109 7533072 9976249 7874917 9758605 6042097 7173126 7789024 6930502 8392386 8255924 7200039 7895992 9801942 10600000 8047872 9487103 12100000 7669545 9804859 17000000 7762094 8130354 7051865 8179482 9633070 9113590 7571987 7303382 8710737 8017522 10800000 6855516 9777414 8261649 6187044 9753982 7993266 9193935 7055967 10200000 9505741 8017445 11600000 9396980 8387505 8022248 8882174 9530942 8512276 8640562 9571750 10600000 10700000 7046719 9044884 9743247 5747821 7767970 10200000 8072352 L-TYROSINE (M+Na) 417721 414429 274517 407902 305615 364964 459447 357062 503303 399295 470369 470211 434310 521988 462622 870440 209504 528213 461494 395976 367397 367231 323345 319306 539180 156164 493447 410159 456889 442891 372741 373085 510511 692534 751241 405984 277757 451652 327045 283886 400104 291993 460525 412365 299467 434829 356832 502692 582658 356141 418054 854092 387799 332471 706014 556406 472176 493591 456896 571213 303878 526904 464272 385347 633221 458061 545716 336738 356084 553553 554691 487106 372118 557067 420502 497640 331603 360947 325333 676943 125711 348695 353776 505670 578282 496255 660676 424910 580933 494738 356757 364966 355833 390098 612188 475050 315547 275875 305043 465343 497996 420903 390949 503192 414036 331153 390787 410992 239375 414278 390071 269371 341065 334757 553510 555106 306944 292026 552500 343688 324946 436832 354553 220381 459200 381042 399993 474301 472928 491431 444013 306526 239244 286550 443526 248135 522877 251359 421506 417530 302655 357318 522446 354338 228894 719283 363126 363865 449191 340213 303825 255915 331646 373231 301463 405719 377843 293082 378413 435641 395842 448287 443784 765811 348005 332356 865190 393894 480791 312125 382456 187390 437190 250617 409796 388976 392992 572997 332848 485306 542915 327831 499235 531629 220792 352036 538776 645317 380320 419062 526569 374899 392495 283291 466527 449229 454668 249459 498615 557303 339584 689978 376298 297212 351282 452650 340615 L-VALINE (M+H) 6984981 6134867 6202869 6739276 5493268 6646483 6006957 5491664 6331496 7357838 5575028 7131611 6555910 5367380 6779474 8693165 4657055 7113208 6325210 6483794 3728156 7141483 5436821 5978971 6276938 6379298 5720196 5956021 7636168 5410815 4302514 5485990 6492125 7365184 5879505 5292305 4644403 5634085 6810670 5719395 4743944 7609392 6813011 7576151 5988988 5897550 8781871 5814323 6980885 7414103 6897362 7194147 6873065 6588574 7020144 6090243 6574466 6637468 4951770 7168347 6435234 5477624 5997622 5820266 6400326 6664667 5093591 6413805 9041266 7219308 6360587 5595866 5378826 8328877 4968982 5740956 5377740 6327781 4429967 5771517 6864360 7699700 5514224 6391630 5414475 6568606 5078966 6709955 6030169 6185582 5870576 5585261 7110341 5745973 7961452 5248232 6164045 5984491 7594866 5598303 6655804 5555300 6073573 6278532 6655997 6928471 5861329 7205978 6106397 6309237 5984475 5088185 6285813 5257633 5767146 7400849 5728151 6253731 5854841 4695613 5271775 5757893 5540907 3965338 5653804 5835932 5504812 5360185 5899302 7148819 6379999 5644930 6800063 7052943 5615893 4792981 7464210 5637082 6350455 7910969 4186608 6917356 4771785 4994795 6935694 7541686 7072630 5819816 6183081 6147623 5721130 5564486 6729559 4572931 5140737 5096553 6780692 5914551 6627839 6669549 6398258 6518850 6538256 8311962 4639310 5026076 10600000 4685336 7367509 5410358 5730544 6647230 5602054 5702855 6116311 5028587 6270764 6556325 5659953 7140215 5907666 5271618 5751730 6162741 5719612 6853383 7068109 7564660 6940805 5989490 7106660 5295090 4764111 5579504 7588565 6771257 6156827 6636428 5460638 5993778 5541120 6638922 6324254 4843549 8951154 7343942 5281419 L-VALINE (M+Na) 397321 298537 360960 382787 312060 455412 481052 432427 353733 461395 353417 365551 351905 355156 450354 525274 289722 390796 340031 371581 222306 525692 435518 390920 269546 359279 329566 322910 402373 311585 305857 305343 362938 438746 347777 358212 277673 349575 333937 322737 312014 161548 402724 389570 361729 334093 537599 365689 417103 395190 375009 506730 456194 343571 530712 432528 387141 359155 327139 432200 384490 411755 354051 318222 354515 467867 279125 377530 415135 451909 364258 352005 326984 440076 373167 307261 327410 415494 266376 451277 435784 590075 458191 410962 426160 479033 289644 390044 473455 336120 341369 356965 581116 418290 644732 332602 423219 447796 423997 353658 397159 322181 334283 349509 337940 392962 409990 425877 326913 365597 317175 422660 358772 296205 371786 399648 359205 306864 481008 283144 286794 322579 352192 209205 383644 390685 365588 329809 348696 431950 341459 500731 405575 365893 356414 327203 458736 311968 362189 386568 255226 459545 460941 242162 404209 469525 412325 303529 310946 348840 279233 294210 365515 287672 308193 302865 347154 259385 338464 356212 133965 180438 336716 423290 251658 298359 617107 292649 438012 325418 357443 419396 333096 307442 501676 251742 381672 358117 329590 381993 343385 306868 342102 295182 314514 392188 406832 443542 405075 328694 366916 315759 263668 581140 427392 451093 372274 392789 313839 288433 315312 361006 647897 319405 524018 406202 289265 LYSOPC(16:0) (M+H) 32800000 34900000 42600000 39700000 20000000 43700000 41100000 37700000 32100000 42200000 31600000 33700000 18100000 29900000 29500000 50500000 32400000 31700000 28100000 51500000 30300000 35000000 44100000 44200000 42900000 32200000 30100000 38700000 36500000 30900000 53600000 35200000 26800000 55500000 31800000 59700000 45900000 45500000 30000000 34200000 19500000 27200000 38000000 36100000 21400000 29100000 53100000 40700000 38100000 38600000 41500000 48200000 45600000 44600000 41800000 30300000 34400000 45600000 29500000 33800000 37800000 46000000 33000000 37200000 37900000 26100000 33300000 32100000 36000000 34900000 32800000 33800000 34900000 29300000 37400000 31800000 20700000 21100000 27800000 42800000 38600000 48200000 45100000 37900000 42800000 38200000 27500000 21300000 38500000 35800000 30300000 44900000 50500000 30700000 60600000 62200000 41200000 35000000 35800000 34100000 29100000 33400000 26600000 30100000 33600000 23000000 37400000 22100000 34800000 35200000 27600000 53300000 30100000 27900000 33200000 34300000 37100000 26900000 52100000 36700000 33300000 21000000 26700000 34200000 19300000 21100000 34400000 20300000 37500000 22700000 38100000 41200000 33000000 38000000 39100000 45400000 24300000 27000000 30500000 30100000 33400000 22600000 38900000 27100000 37900000 42100000 36400000 34900000 20800000 21000000 33500000 25700000 28700000 37900000 21700000 31700000 34500000 36500000 18100000 24900000 19400000 34600000 27700000 40400000 32100000 32900000 20500000 36700000 28200000 25300000 37100000 34900000 27300000 31200000 31300000 19800000 40000000 19800000 28700000 36800000 29900000 25900000 32100000 34100000 37700000 24600000 27200000 33700000 36500000 20700000 28500000 39400000 34000000 49600000 32500000 22400000 29800000 45200000 25800000 34600000 46500000 26300000 39300000 24200000 21200000 24500000 24000000 LYSOPC(16:0) (M+Na) 1334205 3163387 5288210 1843812 5130297 2320059 2123802 2081720 2502263 2243177 2271198 5030447 6727909 4776940 2344974 2168840 2312623 4984233 3014419 2332885 4616824 2073557 2315965 810227 2183263 3345265 4566194 1114143 1607217 6555643 5609651 6080396 2208954 1017445 2135982 5425533 2418181 2291152 3285043 1937754 2602532 2929857 2160634 4418388 3157145 3218771 2264055 2290042 2015837 2131222 3109994 1310855 793069 3315537 2177589 2418805 3340925 5469693 3511540 5211415 2078480 836146 3687192 4619187 1688270 1884760 1264517 2383188 2976144 2451072 6571977 2387099 1632688 4224194 2011158 1591740 3992969 2253047 4230833 2239618 5545988 2238952 2097784 4318564 2206448 2142343 2828724 2210491 2106911 1689285 1823591 5194944 874675 2340140 1744434 1887985 2014666 2123248 2247763 2357552 2214995 5341465 4523228 4107299 1675630 2465078 2161949 4287485 2878419 1976347 4395803 2606167 5059943 4618052 1939887 4672983 2157127 4581832 875007 1946876 1671062 2322014 4334257 2642458 2283952 4166319 6140779 2030360 2010682 1985874 4687868 2208650 2459492 1472135 2038645 2066425 4102405 4232393 2295405 1629216 2002776 1830346 2187510 4693050 2094897 2163726 1968757 4298120 2202632 1912952 2403847 4850059 2320902 2032221 5088057 2198561 1805320 2304768 1954559 5216121 2026623 2243195 5335513 2124642 2154394 2137599 5227190 2064379 5828599 4553818 2200854 2094515 5335437 2088136 2157173 5405622 1842892 4149608 5214096 2164544 2182863 4184362 1896112 2133283 2170894 4295470 5359876 2283817 1932451 2001825 2100124 1993725 1868493 701877 3122828 2755547 2817360 1783286 5001542 1648775 1998462 1501503 1897458 2733906 4525027 4053684 5279603 LYSOPC(20:0) (M+H) 127443 198713 76001 183049 153456 78178 96840 128297 119567 139733 121122 124281 250691 66073 67907 233874 187394 198005 89694 57906 153530 154743 111009 83496 152043 156898 136796 216728 176686 110115 128376 111099 115247 75494 198768 122070 91527 127736 136319 102758 146018 162697 143412 126108 74699 125765 96538 147808 205372 113137 131301 119663 95051 92144 137784 126979 171592 116710 60097 133310 201604 122683 75059 93365 118119 307767 184588 78917 245468 60766 298077 179840 170032 88621 170370 152995 129449 145762 96855 76509 87804 112627 113443 275600 89635 158295 120279 174289 90615 177754 116299 187838 222415 168679 148577 99377 174542 97611 120447 150811 158104 141194 116576 105976 160395 44432 94820 69369 168780 125835 115137 117690 112438 133533 66195 117150 115901 101315 110598 176174 157453 125238 91114 96130 145539 69093 81710 156075 119657 119807 57890 43403 94880 87550 100524 132402 160550 109987 82162 188061 113174 202327 21930 193544 143615 135875 130841 178133 48677 79238 53877 LYSOPE(18:0/0:0) (M+H) 166637 100350 253688 188460 139054 161342 165668 171363 191220 208225 163385 197236 179016 194486 188715 205220 238612 190125 191715 209114 169576 165611 192459 225164 159117 169027 201116 203990 152895 223611 254671 249864 188028 177527 227773 114589 149220 174907 131429 171187 197117 187633 198094 237771 246854 214597 256542 206380 172299 327954 201262 201395 185930 192067 150114 208998 177642 200783 184391 206614 206612 92986 242916 158929 126266 209102 206904 275393 136829 153231 176916 262769 244415 190886 172328 230094 160930 209609 180773 138844 170447 98858 186546 217055 174258 202424 172605 177706 182355 215497 238624 148554 188862 216210 210770 211522 115605 189882 248063 124725 182813 301792 186937 196122 148815 208473 191113 226055 184092 135017 170578 222490 253366 324808 239504 169403 157893 140888 234138 220596 155458 148419 126320 204621 144659 158463 138742 176352 178149 191015 187930 244695 74132 151576 124838 191777 202076 120666 173051 108552 167764 136576 183743 177349 210477 168518 151822 116276 179668 157555 142340 132546 168148 174176 112977 199603 237592 177713 165734 150690 225649 99017 151555 152491 174375 201278 151392 135868 166465 178335 169727 162557 143944 200841 206200 166723 94499 216387 164126 149453 108979 154423 103206 118426 181268 103976 178584 163859 170705 195313 LYSOPE(18:0/0:0) (M+Na) 29110 37659 32551 36651 49676 32525 34297 46139 47604 44590 36438 24523 41377 METHIONINE SULFOXIMINE (M+Na) 579178 653093 160823 652899 488310 372973 562567 511197 483647 288426 335655 443591 355708 541293 601794 865416 370531 657364 820182 490734 491602 1284337 532252 450518 611678 323571 1253230 1200116 413838 538329 801024 327066 288662 432441 383111 717920 1407917 1078721 483879 652983 822713 927739 638898 324584 313346 889195 549807 731992 410791 364038 573146 1321489 735223 434191 495081 670159 637509 848751 170765 825555 643962 226198 498867 287918 806183 418045 978644 335935 470355 364908 119950 615575 1076592 575289 309162 327266 285384 572895 381394 1018089 609074 738092 METHYL BETA-D-GLUCOPYRANOSIDE (M+Na) 4935 40966 46256 7770 31402 8746 37240 13933 15100 29586 14027 4107 36905 76178 21590 16000 22816 8410 12100 7191 6247 67272 4763 47300 74808 22793 11267 7557 4184 3375 11753 46342 16310 17652 5718 13948 12515 65810 9700 5720 7165 5206 4411 15465 10700 21386 252985 28543 16860 18444 9601 245738 11500 15700 19341 45505 5561 39027 19671 6043 14122 5184 4700 16600 4010 29179 9508 9013 3661 5255 7493 19300 24100 11742 8380 12643 10118 10608 41347 3580 6485 3480 2889 13400 19637 5157 3136 12820 6636 32397 26100 4934 17587 24416 6731 44348 15199 3050 9275 8467 6765 6550 13802 11786 14605 19487 26737 22910 4265 6182 8983 47900 10492 6683 16030 9300 19000 5645 6520 26758 16300 4877 7170 6226 2890 15221 58961 21346 9501 4019 5144 16454 METHYL JASMONATE (M+Na) 19439 26036 40317 31247 31170 32415 19540 24305 24738 25534 24352 11636 37428 24395 21569 6762 21563 18453 19204 32921 22005 19911 16418 MG(0:0/18:1(9Z)/0:0) (M+H) 35225 31845 46777 78224 50625 40227 37015 38314 35640 105983 60408 59500 21792 43091 21737 54273 80333 32414 64241 62241 24382 39534 32805 24219 30439 23191 29566 41838 41524 24653 24628 30839 61241 128541 16494 30359 39087 21788 47126 38100 42659 38867 47299 96338 74269 90104 79536 32621 160121 110496 106818 77927 84667 159322 43571 19312 55012 18889 27861 21953 17181 33234 57209 76396 61741 12551 92547 46236 90482 82666 41971 28059 60515 56069 33452 17450 51819 36110 50801 23907 101367 97586 33061 69292 26974 24229 17613 34219 12024 124758 28277 27050 35821 32744 48619 47709 55986 29266 32980 33385 11541 51240 21215 51765 34809 16534 35430 90972 87429 36825 33457 59517 47305 14801 40404 33742 22079 22990 64557 39854 24657 57548 14184 25039 127264 17368 80908 23811 36038 32467 7781 65673 22469 35666 36207 33364 28219 46942 63779 42850 18328 23668 37044 51297 22957 40541 20684 88859 38649 49191 24595 20979 44272 32572 52130 31916 45519 43095 20439 30911 29429 49330 42600 22615 33918 19894 18703 39409 22646 70645 12424 27818 26929 40762 55510 175215 25055 37781 28059 23052 132862 23952 45552 42656 5577 58334 20701 37519 24716 46143 16760 26668 22372 15818 30798 34916 49563 54657 27074 25166 26511 49321 32335 MG(0:0/18:1(9Z)/0:0) (M+H-H2O) 20397 15238 22768 35282 25222 17320 19360 19224 12912 48214 29305 27623 3896 19330 22218 26621 40291 14236 37633 29377 11623 20727 13137 12340 14500 12887 12194 20914 20656 46891 33245 17703 33220 52793 7984 12175 19062 18067 39535 22163 20057 19159 23097 41217 39065 40391 35552 16873 72631 50857 49123 31218 38470 74098 21907 24735 27706 6766 16194 8027 9937 20249 27849 30761 29945 46699 21232 40248 37700 23317 14970 30712 26866 15990 13237 22072 13366 24396 16874 48266 41400 17462 34223 11164 10751 8913 17448 6309 50084 18129 14387 17966 21735 22156 27514 27628 13534 21099 18289 4511 25102 10925 27177 22767 8022 15577 40619 42697 15293 18134 28894 23148 6180 20024 20517 9820 10178 29575 20640 11908 25279 6928 13981 53432 6402 43466 11838 17691 43093 34108 13075 18148 17724 12409 2871 19891 29663 20547 6547 12087 15537 22589 12543 17969 13878 42465 21153 23105 11888 16533 22422 17136 29775 15905 24239 22039 10201 34280 16468 24083 20628 11877 23127 9631 9524 18910 23739 36409 8275 11800 14539 21081 22501 81024 13311 18941 13349 15127 58795 10188 19149 20854 4407 28466 38149 51050 10798 27797 7077 14767 2793 10923 18298 18731 21092 24233 14892 15959 2907 13473 28845 14038 MG(0:0/18:1(9Z)/0:0) (M+Na) 355693 460156 461726 785819 626711 565655 457140 452949 369695 1509114 707173 704356 247822 433008 229279 677842 973448 292095 761652 817402 188612 528821 341013 247694 300039 307642 307478 368570 366122 276542 284032 425135 636456 1363196 206808 299256 496322 204521 825262 517881 453870 585480 556197 1238276 896062 1210538 907559 396953 1748656 1233691 1309689 853918 1141881 1685021 541134 198858 625784 214528 285381 206515 191365 398368 681443 882929 622083 151034 1081049 607122 1215175 1011675 446733 241767 643179 582945 445822 162509 601878 351417 642893 294244 1091058 1270295 328746 698964 308697 239602 227208 347487 100927 1489152 270392 319984 429635 467759 517866 573199 564998 414104 404034 368781 136429 579192 258797 510907 301521 217207 431396 957995 1151983 321633 380538 739095 581543 190883 430753 291414 288993 261257 750783 464257 175859 588279 272903 265847 1627980 226207 1096072 230788 379641 406995 101051 918035 253496 362540 494787 426553 118906 366469 543035 703843 524028 243777 270029 398918 749613 270337 368892 264848 1112792 446832 713551 362903 316313 461510 395752 652941 262862 555300 482422 218997 317981 350534 664300 423344 220199 370036 155087 235775 334845 310201 637847 157849 286636 386745 526475 632595 2169318 118296 240679 379014 427156 317043 1741982 260426 546322 612820 81944 512322 209802 439935 324417 521009 161948 250203 111827 317630 140693 408223 303256 552666 604809 334170 272809 42936 284019 651691 389536 MONOMYRISTIN (M+H-H2O) 10432 11529 8200 12696 9039 8997 2944 18560 20404 13421 11367 9677 14294 9356 15775 9851 4604 11395 11829 7987 6171 12441 10707 7237 7588 10734 7589 8896 7366 6943 8573 12379 4756 MONOMYRISTIN (M+Na) 15445 24789 28287 16076 35454 14107 15015 17530 29413 21382 33067 17697 30721 28904 28592 17435 43603 27902 31813 16499 21794 24278 14940 8389 12498 28700 23033 27305 25020 28331 27095 35276 27423 40351 8012 23041 13440 17866 31938 28512 34765 35065 27081 23194 36325 31697 28647 13054 83271 40610 43222 23170 23680 52960 25942 31613 19101 35596 21998 29272 24566 13949 24516 14095 23218 24420 31832 27405 33951 29398 36434 20775 22136 26566 16396 14252 21476 25536 23923 10915 52431 24910 16087 14515 9267 19091 29649 25658 9108 35581 16011 32849 12951 34086 23603 27470 32279 21116 31116 26687 26762 26364 21937 33260 18648 27875 24979 34106 32155 25988 24544 16541 33275 41948 22841 23954 21559 17024 26333 30142 20580 24172 42587 19646 36293 19652 30607 25446 21540 27259 32524 17740 15800 20474 17960 15711 43298 17293 26415 26717 11758 31812 11970 29353 24489 18305 10637 35434 30738 26161 28672 15318 28210 23047 15035 27518 21660 23012 27877 19173 28750 23831 19465 17604 26114 27451 22734 25130 43578 36491 33450 14183 33206 19263 17782 18452 47799 39786 26047 21294 25702 34220 46311 23734 21745 44540 32576 24552 27295 30357 35782 27778 16500 9811 29008 37792 41964 14414 20624 20630 11646 17639 13763 29298 17133 33556 10521 N6,N6,N6-TRIMETHYL-L-LYSINE (M+H) 2188 2054 4120 1758 4769 1833 3268 2841 3864 3576 2375 6117 2463 1779 2835 3148 5079 2922 5057 3626 2474 2218 2522 6217 4523 3021 2660 3117 4069 3582 2561 1572 1438 6468 2873 3127 1751 2959 3918 3186 2127 3287 19162 3229 2128 2755 1308 3370 2821 2063 2920 2214 5398 3095 4487 2125 7626 3011 7769 2861 21177 3568 2712 2814 3829 2711 5294 3442 2249 3178 3207 3096 4042 5049 3079 6455 4989 4225 4598 6549 4090 2454 2351 2827 11118 3323 N6,N6,N6-TRIMETHYL-L-LYSINE (M+Na) 3281 3362 3763 2265 3903 4134 4233 5022 6240 9341 4677 3510 3426 3870 2859 4816 4846 5584 3190 4833 3985 4091 5265 4748 7199 5519 3097 4250 2380 5072 8344 3616 3181 2402 2698 8023 5503 3980 2864 4210 5471 4868 3466 2628 4700 4387 3531 3607 3693 2217 4886 4412 4137 2689 3194 7638 3933 3422 8872 2609 4596 3911 4717 4419 5146 2650 5296 2285 3848 4227 4647 4399 5033 6568 4815 4011 3110 4075 5441 4140 2783 5308 4965 4579 4052 4081 3741 2797 5641 3072 3300 4012 4313 3702 3672 4116 5615 3402 5294 4038 5563 3906 3327 5647 17328 4777 4553 2630 6648 3332 5058 3925 2505 5671 4818 4942 4520 6224 4350 6333 2913 5281 4462 3306 2514 3204 4041 7920 4146 4135 2861 4048 2558 4032 4806 3108 4301 7333 3357 4597 5120 4740 4790 6923 5374 4113 3879 4332 4332 14435 2706 4839 N-ACETYLLEUCINE (M+Na) 7172 8734 4899 5010 6166 5351 3499 6232 18356 7156 8552 7997 6021 7504 6832 4356 8633 6514 6524 5126 5117 3253 6092 2755 4873 5550 7048 6450 5621 7556 6121 4831 2008 6003 5923 6316 7682 7908 8569 1973 7976 6154 5147 3121 4229 4321 7351 1940 5476 3981 5613 4503 N-ACETYLNEURAMINIC ACID (M+H) 19907 28831 7789 13049 10491 20320 13099 18606 27863 21544 14562 2161 9918 8613 34649 20196 20682 48099 4061 9882 9006 9167 23452 40353 29851 30105 6847 19304 17355 3268 3045 25057 22613 5671 11494 15454 14056 20437 5365 28737 32313 19071 16049 27858 18949 13136 17295 17943 18565 14787 19437 16961 32244 9390 9441 28305 19274 30311 10868 31746 17725 13858 28813 26347 13749 17716 10586 33170 27943 10138 28300 10699 12334 11526 23376 7645 12194 25102 16426 7322 23409 19603 25013 9444 20040 9680 15023 8190 12360 6412 37259 49326 32731 4066 11718 12803 24679 22268 11635 17639 24439 39172 10524 30224 9105 51999 15719 6228 11763 5648 4108 5268 23674 12928 13847 13673 20519 23675 17568 22902 11137 23224 12869 32672 11310 9525 20231 31083 19698 31789 29283 16088 23015 31968 33673 23883 19585 18080 19974 19845 15780 17818 13372 22984 18032 13489 24279 25303 15492 7653 15446 28132 17728 30845 14410 12236 30247 12468 18533 9995 22018 19930 34588 22648 1078 13651 18632 3805 73512 11736 45643 19492 15506 18483 11946 58372 24991 18382 33618 N-ACETYLNEURAMINIC ACID (M+Na) 12785 9759 6946 18241 2627 6980 9959 8413 8539 6225 8528 18203 9015 1487 7609 5881 17376 10802 9932 18166 4418 7158 8423 11356 16270 16719 16953 8803 7479 3123 5287 2396 10916 10002 5083 7695 9464 11918 11001 20383 12481 13698 7228 8800 10007 8243 11812 10020 9269 11344 11792 9185 15193 8534 20029 5111 8419 5895 16211 13573 13932 8687 15358 7278 10807 9120 10442 14026 5241 15471 8155 12304 8906 8447 15145 7026 3107 7553 8692 13464 7962 8917 10338 12245 4643 11995 6378 9462 4461 6787 6012 8778 7759 4554 3861 8781 7726 16963 20112 17916 3832 6318 11063 4972 8156 7493 7675 8260 5457 18263 3419 14670 6226 15982 20448 6356 3468 2029 2422 3314 11695 10438 8192 6440 5511 9003 9002 11505 7492 12888 8320 14633 11934 2132 6601 17886 6755 7431 6887 8908 6201 5566 13297 16143 9899 11817 12050 13694 19204 12472 8927 8528 11989 11090 6188 10534 8597 11557 6974 6011 6326 7771 8716 7341 4567 8964 13915 12147 7387 6757 7601 7153 9059 3098 9434 4995 8301 5953 16524 9035 12626 13368 7501 7045 8033 5671 17280 11380 6858 10616 7356 6471 11916 9413 15599 N-ACETYLSERINE (M+H-H2O) 486828 463871 814214 514983 1155728 775596 703395 726152 651917 502560 671688 419130 546620 933822 1273442 561683 601824 415829 482627 423650 454000 839462 618550 537067 737242 457998 530477 464913 497951 1148589 791679 935150 748503 621863 946761 853750 660135 408147 774233 545603 584671 338331 975057 633577 670313 539636 760209 717540 750986 747562 434664 991238 689247 523403 645447 857216 452821 495728 744709 631076 878853 788843 840592 641263 534698 526525 561071 630969 478113 566255 624230 728783 524943 417246 407433 528824 417825 642315 425557 765397 695371 709666 619336 835876 637271 620569 737220 677582 534185 355638 447487 774573 671653 722671 680907 827761 826881 415851 562443 599899 654175 965471 397457 402563 475398 1111769 549973 453973 545976 1072282 399480 339280 737191 695061 843692 511154 384424 336949 493675 670075 489854 1215206 1644258 1017278 1375333 1286016 1159154 633959 504237 629124 550493 474873 648444 423824 631892 708824 1601060 350515 673690 464678 471854 1276132 435166 360129 403614 640473 476521 782251 457841 677405 504726 471982 566329 622368 360572 715032 767753 671426 531011 384207 409844 455743 367713 1062008 475184 370682 592020 580699 538303 840407 434226 503387 566036 435363 538792 526971 892757 615989 461599 667001 666505 639819 1282959 581300 380672 817983 618917 762587 885662 779876 1740713 833786 985229 784659 1040453 1577539 895202 551085 563223 398767 1039537 798066 435141 661270 593114 447656 343626 NIACINAMIDE (M+H) 12740 28824 36200 53860 76251 42567 18136 38643 49471 68668 36552 44804 25413 68542 20276 25627 39620 98831 39945 26074 44562 33512 31997 28800 29931 18818 54863 73855 49917 56500 28992 36409 45231 77954 65701 42624 27708 59744 66119 36961 58286 46277 28422 49943 66556 58292 70182 43429 17046 46555 31501 26723 24942 13302 65621 53471 29090 35559 16448 57142 31590 11699 71169 52717 23975 33857 30870 38437 27251 47186 51032 34036 66420 17910 23488 35539 48101 44749 81213 33972 61745 68446 10316 36077 35432 51648 22579 41235 23654 62525 20662 41363 30766 71723 39135 32436 63428 20094 46168 26212 42319 71922 57239 20162 27068 12216 88409 46132 18753 32724 54247 47631 44315 38066 13686 31791 23021 31467 86940 23225 16106 21379 44434 48573 31683 13558 31833 28208 50220 14662 37030 69461 36351 39191 24042 13011 49337 84487 20851 45772 42271 69660 16721 45146 58458 27185 18819 57652 37984 40974 41266 26137 37757 36846 41761 44061 21381 50230 22076 41860 9752 22778 28793 53424 61496 29807 63998 26536 73924 30428 13016 31270 36622 21803 39492 54345 41599 23618 14655 42545 28158 31010 53992 39851 41470 25662 76371 36601 91406 32316 34815 31205 15382 27319 30667 18662 52271 97765 35247 O-ISOBUTYRYL-L-CARNITINE (M+H) 112031 382296 91077 94778 64653 411814 194511 219297 111744 417559 50858 179961 87327 47595 185844 297375 81013 155503 70782 394193 75443 438130 78489 304198 106330 174686 152704 179721 165614 104062 88808 164435 526735 866178 250734 389051 363059 897745 157423 441358 89070 300195 442327 101858 97466 179302 653102 961177 351380 276258 222646 689365 683899 418928 349886 226250 75859 52177 141092 192348 121785 254849 101909 108938 125101 233349 75480 74111 268326 200523 70998 165805 74124 200891 457675 89967 86002 280268 163593 336301 120913 687851 419485 107262 1633629 236694 26009 116780 242440 68372 174820 156018 436133 98736 424611 52066 116358 188507 122822 91131 300607 217459 122574 80921 318534 134210 328527 110718 185499 119828 158318 601210 66085 78800 349216 142163 224610 148127 596696 51698 151174 121837 105716 138118 83144 129731 178969 122050 113452 178733 167042 836146 277753 357514 146749 215006 141028 212798 188219 669610 94678 106141 307361 61695 302837 493803 189002 70960 74385 149650 459328 111965 173768 477066 86786 55343 201534 95398 189618 78204 128377 332673 156822 138128 253173 110254 308172 250230 227917 133560 116239 401698 75704 370634 461408 85217 72088 304120 142180 251245 259872 115161 161886 192990 1883998 180039 213833 300709 71350 140511 177603 81891 110676 255529 261621 68160 177416 652092 79998 232881 48123 272075 476376 106301 272664 164287 129872 OLEAMIDE (M+H) 1460229 2458612 2470708 4842404 2535604 1022632 271544 731137 541194 553891 1927140 7198997 7063799 7257747 828662 6103934 1588086 2066001 589654 2172003 3678560 4674555 1106873 1780119 1033690 856676 679170 5511747 1786868 7558511 7859813 4411018 574530 5083273 1411360 5799032 284232 4836799 3578739 5213721 781256 4806981 220987 715647 411114 7371855 5177219 5838614 1855106 5549868 7788705 2431040 1066751 466857 388542 295797 6968905 895317 650053 737326 553152 422010 3859819 515079 385040 827364 3565651 9971709 8228629 7931675 309853 7008012 4311869 1793514 2568724 3656330 492309 2508440 6988701 2452067 4262666 2634448 4012331 2837090 3370886 4417541 4980158 6093246 1220538 5485712 3519890 4277232 552028 173824 2160897 2421434 2107524 1504726 482036 1114916 1306134 2163269 2836260 2724379 5157761 246148 184114 850897 409815 3869530 2573255 626103 1303893 2770585 2582381 5753289 4228155 4225186 1255961 3787285 7066112 2578052 2000243 3955438 601659 345312 90324 408715 730984 2097076 378740 621488 570810 3989819 261880 713594 166495 3159220 1105481 234849 2791653 155748 4586607 4538958 2803250 2180708 1028920 291399 4221109 2292225 872628 1660396 2349290 3676537 2981992 4390088 2632189 1404529 120431 2716175 414790 518156 2339028 2481492 2152492 412979 681775 155620 1038326 673730 1755938 1828770 1309047 1395910 700285 793591 871810 49814 1935620 2759258 4778746 407487 603332 1081643 3814531 808236 418692 2442084 1278658 282563 223262 331743 373144 1030513 1210283 124950 956901 9829246 2518390 2281712 1671245 202605 2008604 561818 1127369 504927 2282792 OLEAMIDE (M+Na) 1579181 2924975 2318599 4052869 2756062 1245116 295738 815741 618634 668076 1857062 6362974 6036535 5740690 864036 5953388 1860646 2202746 701245 2499953 3173734 4765909 1106619 2051661 1064827 1094230 731332 4932735 1868726 6728778 7461337 4930385 559370 4595222 1536080 4995242 317494 5009519 4759630 5254273 822317 5111834 236891 834512 456133 7084300 4915121 5680509 1781832 5178584 7139319 2588312 1181862 439239 467470 314658 6539042 1014636 691974 837232 624605 481755 3890599 562855 387956 977704 3626308 8754667 7491863 6819881 348168 5934568 4171461 1764158 2936024 3304404 543739 2556938 6613935 2693013 4140494 3051299 4096657 2707297 3536178 4354012 5062680 5410828 1241239 5223823 3490358 4215841 634272 216269 2249362 2462232 1998764 1820800 515640 1169058 1489592 2317157 3101659 2677509 4743292 319556 219236 911199 515910 3771874 2708114 754770 1443153 3139242 2585224 4975031 4567619 4152658 1342193 4019926 6001181 2431684 2412155 3927875 699074 376839 114119 383309 761053 2364578 387993 756140 587323 3800040 322177 808976 190274 3487239 1148879 205949 2782113 218463 4719401 4325064 3282991 2528249 974087 317882 4469853 2543311 1129389 2019596 3141759 3618568 3080109 4365078 2469628 1621496 138577 2861201 441639 582246 2614068 2308203 2146597 408111 658973 191223 1069529 876737 1570147 1984986 1530625 1731735 798926 750848 985056 1878721 2921367 5260669 413041 687789 1237959 4316058 971715 449369 2431513 1336152 341159 263449 346725 336227 976145 1273017 140428 955616 8076166 2206223 2145854 1550417 204915 1998096 493982 993159 531289 2105561 OLEIC ACID (M+Na) 97996 183543 113840 92482 128029 160978 109181 141380 141294 199571 143910 184501 120848 95555 135272 148361 152356 214660 128640 136768 150279 117601 87078 81956 116495 255045 181563 128134 167601 182881 131551 169580 159513 117045 145212 137441 135196 128582 230637 195186 164688 154870 170102 228873 160794 131282 131879 178739 150894 54773 188711 133477 137179 144916 130158 172098 151534 154007 155144 162618 128383 133836 125060 126869 155271 124839 120843 96426 198461 155669 134334 64652 125199 165222 158392 138066 152918 145120 148238 148525 131094 160587 146593 100758 110684 122285 200684 136199 111299 123745 155207 147374 174251 192954 141833 147089 130711 157403 161283 185662 119322 135611 196750 128916 144562 227352 157067 146684 147049 136284 109370 200648 87278 189882 101967 136505 175332 129026 125248 135317 141172 144539 188014 168161 139448 137862 222963 110105 128955 120247 194076 148371 174144 153413 177136 129249 185751 136299 138910 124484 140916 147201 119419 109577 141654 148129 115952 140058 184589 169395 190344 169093 166536 73231 156225 127344 122799 107122 145506 162385 202045 164913 157367 134550 154222 183892 126610 157683 165775 211797 119249 128050 168567 186229 140616 98293 198384 184003 189212 155726 201401 147854 149030 130803 139879 175423 161581 135156 188328 179777 214802 196934 152031 106321 146225 129486 72864 122196 87042 95634 77496 78358 80986 88987 103727 172905 138251 OLEOYLCARNITINE (M+H) 580468 840101 561072 919187 458930 1646820 1326306 1081051 507072 2586740 606745 955366 484481 592761 497258 1436228 271513 301388 635514 2137830 468330 1111921 1636875 1424935 1078078 637182 943783 546021 767454 716490 729941 465179 785511 2328106 1325757 687239 1230785 723093 1066572 981646 452234 560163 809353 849322 638625 1090266 1686495 1395810 534317 916495 867302 1844341 2268584 732556 1140577 315169 689529 371289 593322 462002 420410 2106138 1337262 1081020 639997 985569 1094881 1068534 1105752 788713 503850 440803 776608 806555 1114591 945038 487433 437021 758807 1964606 455826 1590625 1074468 1132909 2322671 721079 1217146 591259 673331 824521 853135 616279 1711980 639658 1102048 306148 897580 860857 546782 645730 433596 989495 624891 409557 910437 391927 1193901 366618 928038 625252 710650 1825466 480221 267743 455536 514829 769565 673120 1184353 455140 713799 785851 221339 768909 930399 509016 718041 519381 767701 1057658 223584 1749533 1246969 980140 1454447 1177611 257041 812892 867870 637862 795755 970148 1665759 497402 1389184 1372649 879678 374818 896980 618569 918847 772076 784025 800378 675345 772225 827484 824846 576712 291132 555824 872147 485992 641533 571547 391237 433372 561687 533532 369483 753234 559074 467545 1185959 1372675 790771 846532 197380 530847 913445 1091331 367721 501352 671713 1203421 386282 202423 750541 674581 608023 734341 788289 853744 2103750 406596 211583 155925 2219849 397207 510396 1563955 1014797 921153 215228 473654 347900 834542 OMEPRAZOLE (M+H) 4975230 OMEPRAZOLE SULFONE (M+H) 4981272 O-PALMITOLEOYLCARNITINE (M-e) 260759 146313 116819 126056 359163 315907 79176 127229 140738 93781 150413 65171 46269 76121 46543 322244 283904 135557 118963 84095 111579 76645 108549 193056 60568 231396 204899 65515 185663 151662 54607 111316 218235 134443 563942 172497 359991 38607 76726 68022 98833 100275 112326 276296 313198 271164 136671 63718 134798 358323 94675 51085 130441 116200 431146 263517 236778 183194 81047 106368 88538 122985 170271 33084 196612 246183 63299 91474 86396 107595 101228 109718 119647 320803 239741 116586 112876 131150 92164 285125 101011 125858 100007 131907 112873 154533 134982 149078 104663 174056 143983 90071 362216 260685 220525 344626 100305 75627 93964 85636 345738 94439 535896 288019 109788 131970 176630 289710 143359 202922 169456 102211 172248 115513 125144 227611 106314 37058 79818 64668 193752 49106 153984 111101 122559 420923 127125 240843 77842 132546 246128 339566 125160 116731 184649 289131 149048 55486 91684 201066 197241 168146 187235 96149 101158 46304 131720 299395 310591 75327 187169 ORNITHINE (M+H) 36230 35106 60794 48768 64380 59677 64263 64695 71105 40101 47786 68146 61178 68832 105919 74417 26545 52465 43676 39197 34814 62264 74789 117849 106899 62663 60834 45235 51893 63885 50963 61762 62779 57519 91461 48793 60628 55297 41595 41098 39575 34075 76636 44743 41159 40743 86103 90802 79768 72217 36483 116451 64411 59815 85282 56030 30129 30680 57356 53753 73787 80673 61056 32320 71285 64597 32192 49495 46280 47077 52855 52570 34637 36496 46710 29440 28863 45081 34137 100854 47472 78525 77275 57756 96091 88224 61049 40431 89330 34787 38664 52239 82813 50174 82764 82375 68901 52445 50329 62207 67142 50945 46295 53578 47898 64644 71366 31910 53281 74514 40296 59076 48260 53954 57729 53334 82991 37020 85123 53856 60071 90589 70521 54826 96289 93744 60879 55444 47650 54146 41043 36378 61513 28003 65055 76722 80858 37306 53647 61575 48383 69196 61238 31332 52631 91402 32828 49677 30452 48820 37301 34515 46643 50894 30386 41502 59010 53926 46359 30254 41580 38344 45542 94581 51581 40191 88439 65545 50732 67638 40575 74728 47106 59875 77003 58140 94668 86641 33798 77479 51295 61395 68734 37880 58348 58985 42606 89051 67542 82516 110210 75248 48475 117796 108877 86449 78783 97629 48402 47068 96380 50633 97221 35915 54805 42371 30758 PANTOTHENIC ACID (M+H) 19422 31351 20470 32969 21504 30237 41373 29255 29502 39350 27936 25167 24423 22829 27849 41967 21056 25902 25941 37576 12574 14216 25843 21681 15891 30872 29970 25576 23317 34146 27926 23165 21715 28555 24107 33498 25942 29190 20263 33853 23893 29711 31412 33139 17670 37168 36884 32822 28354 29940 23187 26684 27556 24879 31527 21189 25110 25142 31629 23588 24421 18682 19603 19575 30819 26895 22571 19566 30910 25592 23931 24038 29198 27793 34711 24620 16850 24926 32467 32142 28106 26355 22037 37438 21341 19266 28975 27735 26705 31508 22405 24382 28128 21263 28797 22926 20878 22274 21634 22144 19360 26796 28921 25031 32605 30889 20774 21455 23762 17298 17868 22525 22915 34058 13775 26377 28272 21030 23874 22594 16004 23321 18589 23210 21142 18196 26405 21708 28243 28923 15077 24991 18945 20197 26106 18589 22568 18557 20861 17801 20991 30167 22518 20090 25239 16382 22692 19678 27678 18909 37032 17019 22924 23299 20148 20203 18281 32419 32912 24045 36763 32496 25023 24056 17927 18854 16805 15928 18430 37301 15606 24594 11813 17659 23341 25376 32886 15385 20774 23483 30753 23802 29470 28168 16672 23566 31110 29316 21504 22484 22416 25485 20612 23884 26153 29336 19144 38401 29480 19673 28211 27690 25715 23263 25426 23660 37641 PANTOTHENIC ACID (M+Na) 7563 11445 7247 14189 8457 12753 16185 11822 12431 14234 11242 11164 9410 8825 10380 16890 7796 9986 14528 4162 8360 9510 10575 7039 12868 12273 9190 9936 11457 11486 9325 10265 12896 13091 10834 11392 8097 13243 8980 11789 12131 12734 7588 15026 16064 14771 11333 12189 9732 12791 9419 13068 9076 9421 9742 13352 10346 8844 8546 7582 12363 10619 8466 7062 10794 11646 9909 8916 10929 10974 13645 10668 7148 10514 13115 15272 10532 9807 9153 15576 8482 10825 11421 13439 11687 9034 9094 13661 7545 15645 9245 8125 8344 8872 9083 8827 9374 10402 11530 12730 11312 8520 8723 7841 6786 6643 10026 9285 12461 6483 10912 10568 7937 12678 8931 5817 10246 6933 8553 9395 7694 10437 9000 11293 11536 5437 12124 5922 7312 11970 7010 8147 7111 8631 6647 7926 12046 10645 7407 9155 6482 9500 8181 11398 7214 12984 6310 8594 8702 7504 9437 13605 13655 9548 15359 11926 10018 8146 8234 7564 7728 6871 7619 15021 3148 9602 6143 8750 11709 9016 14298 5823 7444 10054 11069 9880 11421 9734 8296 9162 11047 13048 8562 9404 7593 9774 7741 9782 10286 11290 8166 19380 12595 8268 12830 9852 11960 8780 9976 9590 14422 PC(18:0/16:0) (M+H) 293427 207446 404515 428830 212516 377899 400970 286413 415005 370584 344920 364308 283270 309944 319198 470902 223791 268789 269473 435535 381163 207875 366038 386430 224162 162458 419821 509747 470748 268086 316719 308344 386518 410216 250036 309078 389530 425712 188563 292263 353169 162337 279777 416602 429994 325453 533432 313749 427223 415486 431040 259334 432272 541658 315927 382624 397456 278543 412389 380815 384035 456908 332221 354066 349605 76207 425006 286722 292827 281941 416971 407280 444995 261362 241613 282945 308374 429145 281611 410994 397583 230233 256399 379680 448290 272433 206837 379429 358320 446035 393645 281347 404517 217212 454250 327278 501517 221689 488130 451467 364328 340729 318920 317181 499492 182824 316709 336252 317223 353548 338538 545329 236038 102398 327067 400887 205249 413594 479837 330595 452577 287261 82805 253936 251768 146930 242274 423737 258379 288212 124743 284354 177707 226614 156199 234145 85252 211469 239119 271807 303917 81619 322221 242785 191283 281226 296517 130446 227089 248217 185330 239100 133501 366454 328939 274413 304496 222086 363630 430402 358223 389982 388681 234951 471122 407973 527826 360752 433205 137836 481601 243884 280699 294040 347672 351246 329481 108311 336826 274786 230214 163239 299297 284068 270877 131688 252914 513179 479867 297642 198759 482228 335022 434090 108153 117274 151107 443214 351498 342546 335414 228762 520322 138206 266259 279590 434350 PHOSPHORYLCHOLINE (M+H) 31020 20141 18785 21144 12665 19718 34354 20990 20819 21359 30548 13839 28684 18141 32184 42109 29981 27988 34201 20922 12187 29980 9161 33056 17360 21092 11425 26787 21291 34810 20149 18356 19764 47638 21690 12256 36915 20649 7294 26238 23338 9097 19860 31576 20087 31444 27406 13571 30381 16379 20310 28285 16800 24449 16367 30597 10729 22106 29555 22556 37883 31942 32734 31581 48437 28811 26254 33159 14979 28386 28407 31156 8224 37024 29945 34409 25732 29739 26806 17597 22500 28558 17604 29640 25341 25695 20145 25151 22781 9593 30756 33942 18625 59280 16206 23346 24025 12253 23389 20800 22511 28060 20561 13317 28197 9440 16463 21595 28652 26983 29374 8240 15232 19639 12579 19765 14872 27596 17187 16019 25282 33687 23408 24787 34192 28386 11408 15357 23610 21524 31150 24570 30789 20290 46158 28149 20800 21162 28844 19963 30473 33858 14289 19430 13547 38551 11888 37081 18583 26033 19574 15733 14293 21879 21679 19417 28547 14245 13788 20312 25885 15957 25457 17221 22935 25569 31164 26854 40388 11020 16426 29924 24568 30697 20810 16277 10304 24914 22798 30044 14325 20814 25543 17127 34412 24739 5832 15434 14398 22606 34063 21476 13921 26589 PIPECOLIC ACID (M+H) 338647 359260 741112 467505 504946 351674 1038765 440511 547758 476460 523042 424259 732262 258580 508207 1516804 382426 371279 335557 630944 433485 324426 638407 570655 311598 632445 330470 310690 511148 531657 427918 882119 237708 732193 426161 661975 2729999 685491 1323211 1512270 713648 500359 666798 547916 306419 651353 678075 530872 85977 409063 880613 357005 629022 421183 994699 490821 303671 291425 286553 417793 845709 291256 190195 379783 321932 185239 417212 1029359 1048131 530722 745960 981875 303274 486110 713318 273839 665773 272652 1674675 651341 579010 1024109 456847 381614 1044181 816757 4482879 832150 3618087 574927 286662 700333 1249310 509314 1059955 232489 793535 612325 1096669 614708 1634472 577485 496697 657534 364384 110575 1170244 154544 456423 656047 1091521 335453 709116 462378 348666 266526 833937 452752 923880 657076 622749 577047 301027 418144 523341 737140 1114249 404891 823101 530570 1122760 368007 765823 373642 1646187 499189 618322 627166 783524 3246485 351561 509048 415420 778332 895520 448044 655906 626602 750137 1035654 717215 561760 892375 623950 328653 2265537 2818388 485395 343221 711088 1150685 312544 1069377 639280 816809 232177 1231206 1084706 1070483 585445 498385 367809 465236 997813 375969 453392 359497 860532 419233 229514 282566 2068706 1058159 943296 377892 281571 2164981 1068659 631546 1518702 64659 523419 416357 550213 540947 600114 1484419 4903003 1036180 1493891 573399 369427 501190 298668 PIPERAZINE-2,5-DIONE (M+H) 11716 11648 6865 3901 5059 14155 7804 5522 9294 83601 27368 13698 22294 12877 9896 4449 8531 7804 12848 4548 4731 14847 6258 17115 10101 12029 14990 12045 5593 43093 4311 11951 11204 15263 4174 40197 11273 18914 9895 4797 10354 11459 19752 11986 12448 11226 24254 8520 14867 16877 8895 17519 3004 14068 15679 17606 3373 30889 18796 26536 16924 PROPIONYLCARNITINE (M+H) 190680 1588198 1592693 488190 1007166 382375 364248 628723 372571 230009 392812 132539 793385 238172 471035 2195381 826746 444161 969004 338067 306012 848492 1536639 424539 1693740 979923 379741 2309624 1903872 797616 259071 591220 752576 3502525 2790129 2307289 508946 252633 394281 386670 627196 1639044 352840 502738 1223268 429506 1336295 3303991 525137 436291 335624 257495 1564770 760293 217746 458769 641395 1596593 329669 2269741 534672 561078 1232403 613288 265415 357998 1233660 3314120 424037 736964 2738522 1031146 297909 2424937 2317818 448927 4398752 2861735 874762 544474 486536 308534 810240 1188637 2450758 1109629 548703 588301 1127522 390518 296144 541839 757064 2530725 2411189 594548 3626040 3373629 739002 1072223 566647 2478139 426301 737250 394889 488982 464689 2516507 2722029 734241 4585108 1067914 295309 438696 1106166 3420483 835715 626850 1049379 8624259 533242 6756506 844476 557691 1435311 675494 645874 4066811 2411761 779755 800191 1544168 1784480 5621519 542340 1145982 5194848 850177 724279 811465 2782823 1343391 7397968 2162312 2767705 1486337 753580 630421 531379 11500000 5667450 839552 774531 1325982 619714 PROSTAGLANDIN E2 (M+Na) 43671 33182 32679 29975 38703 54458 48001 40894 32353 36697 31096 37906 47580 40344 38247 35750 41530 38500 45585 40284 46069 32071 33814 31458 88937 39962 39607 37131 40258 32976 40300 49393 38366 50007 44483 42018 47906 100527 79371 35500 75078 45288 40889 33147 40137 47655 59046 45790 50106 113067 36731 60815 106386 51844 44821 41833 43423 46153 52906 60441 61078 46313 56273 62052 59668 51929 49518 107130 50425 43635 47552 35434 40894 50967 53969 41496 48493 10679 48131 51361 42175 59050 43769 45838 52841 41804 35911 50401 46740 44584 51251 38070 38487 48483 44965 44312 50340 44677 38726 38117 41533 39184 39979 51183 97024 47081 43850 122131 49393 45545 42148 36328 38220 41327 40836 37250 38008 33388 25754 31368 16404 19934 44904 36889 32613 27221 33536 22147 27914 23492 35147 48975 47225 19500 17846 21511 33844 34890 31941 39521 26845 30021 32708 24880 26328 28838 23063 36462 37801 38107 67915 22755 29002 33391 38452 56205 32156 28802 35460 61844 21757 40716 24027 26516 25763 28498 36820 31392 37167 34424 39020 40955 41584 34774 40599 38199 40824 35071 83734 48343 42551 44953 35965 41203 45642 57333 46914 40780 72005 42584 9319 8898 6828 9563 9405 11486 17493 12325 19300 23963 17998 PYROGLUTAMIC ACID (M+H) 442668 485119 703469 462114 1049104 716620 686905 669293 604627 370558 555750 396751 678312 726491 1191438 370899 539528 378592 438910 493677 393989 965062 569214 564185 784769 505342 508095 419460 458904 1005713 437648 686574 637335 406151 683986 651686 645334 347837 690890 410451 538362 389863 888623 561068 597416 457018 738890 756165 549295 717541 500965 953209 663123 487458 419794 740961 415538 471701 504904 430915 729446 694072 600547 580137 418808 501949 414795 577436 446623 464852 583550 527419 426013 377723 371246 385496 410856 620747 374889 530503 620908 602166 667833 606514 577532 622305 665394 660807 399764 342449 380312 705724 679639 668888 586240 673020 634274 381306 554385 360553 605567 811770 401612 392676 383891 1090327 589277 393367 530495 853968 399760 499574 624554 589422 676914 463573 423869 352577 447834 655352 448361 1083190 1329992 987566 1320190 951556 917063 606489 435374 524903 542101 522416 642681 468712 414386 657982 1173631 362615 675128 469535 424681 1283298 600310 387145 474721 658398 443516 734405 243317 645035 527628 377088 566033 570119 312843 519857 695937 687757 563833 334722 544804 547954 368165 961043 500261 437584 611168 411793 483108 663649 463662 380125 543272 400049 613664 458311 810948 573127 349132 622307 610031 658171 1053238 483336 422112 744884 556974 535774 811880 814363 1672488 707153 825320 820520 641163 1256938 765162 446371 449421 495252 882086 762038 341229 502756 502469 482523 315741 QUINOLINE-4-CARBOXYLIC ACID (M+H) 1558 5366 7842 3295 5245 3016 6958 11241 6553 5689 4985 10247 7677 6377 5874 6660 6050 10349 14439 3362 2641 3211 5900 5773 7641 2133 8920 7703 5586 3483 10101 3559 6049 12601 10059 5277 10061 4302 12697 4056 2770 5458 6086 4092 10815 4854 4984 14136 13264 17833 4597 4043 6739 4842 6339 9100 6290 11698 7858 6550 10902 4547 7312 4498 2482 4230 2288 3188 9828 4148 12372 9909 7719 6175 2735 9992 2184 RAFFINOSE (M+Na) 8216 9090 6018 4458 8232 5056 8672 5298 6085 8153 6805 4782 8611 7964 11589 6890 7881 15095 8113 7364 13136 5481 9877 6232 13942 5416 8875 7522 19012 5647 13540 7645 18934 5208 8101 10534 18271 33489 5381 7861 12166 7149 6668 13690 12991 14174 12856 9774 7909 9054 8910 9178 11516 7924 10026 7707 8784 8682 8435 8618 7518 6067 22650 4716 33127 9025 6794 9134 10983 5377 7215 10034 4786 19268 12859 8061 8667 11048 7586 7608 23576 11708 13592 25294 17971 13431 23142 15417 7807 16513 17190 12064 11132 24693 13126 11480 11305 6033 7318 7792 9460 14864 9845 6565 6023 7805 4980 7086 11781 15219 6253 28786 18635 12332 9451 11381 5610 8600 12064 14612 7270 2211 9008 8131 9808 5169 9718 7588 32970 7934 14041 9443 8709 4898 7101 4566 10654 3854 6486 6838 14525 4640 6688 11209 7887 5775 10701 4825 6128 4773 4305 13037 6858 9940 12395 11527 5506 19446 17636 9560 10036 11230 6750 3685 3147 9333 6140 7794 7064 3186 8664 7917 2246 6104 10740 4812 4562 5992 8861 4286 5854 7455 9282 9917 10101 5580 7310 6995 9961 6983 3623 11061 6640 4301 5550 4208 5012 SEROTONIN (M+H) 71431 66281 102989 68608 56761 12621 71730 84151 127164 104893 83115 55801 51308 137354 127345 100177 111491 91260 87877 57557 48661 80709 140650 71169 105749 37888 101709 57213 110934 74860 89527 118164 49216 92059 81994 64292 112977 83551 54511 112996 74517 81063 105583 53067 56536 100831 68177 101998 67926 113915 107437 103112 79971 65974 27449 88549 30267 97195 59249 97682 91944 138116 95917 115346 115968 116358 72975 82239 68251 69503 78070 161134 86036 75794 35745 107192 132551 41296 96517 86426 103040 76746 90755 61474 51646 125788 68149 113092 144488 82582 112673 92264 114313 86784 48541 67373 53991 97400 47783 89655 89490 92498 100084 53812 79678 122520 114192 76438 80219 51422 54728 76919 53708 57922 94643 68926 56281 82770 118241 61154 42537 84889 54444 49478 54428 134363 116746 116118 79090 77638 84502 48327 12908 41474 26368 121299 57610 53204 70937 119052 74673 95547 70196 37312 64062 72997 56670 112770 38139 190017 87108 47041 50159 131077 89865 65548 108754 38750 79105 70553 63389 168835 161693 201949 44866 231109 240531 SM(D18:1/24:0) (M+H) 617552 1032730 1108913 550983 901245 1058334 984077 892364 1490119 16800000 1801788 381383 12500000 4623687 776418 12300000 530172 777166 1007700 808554 749126 1373900 752463 780858 930287 1069658 733793 6926632 134413 10500000 1017229 670352 166444 879929 1100041 892894 54000000 815399 924197 816253 747888 967783 1023911 313161 1600954 1032701 1154987 1125600 23000000 1145972 223262 1216764 1770189 1151844 1269831 1110713 905461 765090 531810 875155 862059 11100000 532141 912638 999797 943114 924897 771756 766185 152270 519830 584641 916497 638146 485125 691431 884994 631923 847026 575035 745488 710165 12900000 1208644 1150517 1197923 16800000 847482 801394 1133564 360789 77229 1238290 1068694 1017225 1027729 1264400 926563 921724 796416 1226267 14900000 79478 868719 711723 658816 1211338 1227568 986690 721213 262322 560813 503951 6558514 798949 905269 676101 666982 907679 576593 7545430 546235 945750 380788 757083 719954 626910 535680 663827 3652905 836275 922680 873887 838295 4368171 11791 8837378 18033 490995 9724759 9042536 745328 23433 1300362 1049775 922533 878771 1438105 1734922 243157 74391 603592 446305 453754 645903 372758 231138 1326497 1190470 9434368 1127053 968916 1100364 2031182 1649813 1297813 1187962 1271898 955567 190940 18500 SM(D18:1/24:0) (M+Na) 264008 217917 302940 54707 280837 295583 272171 213603 519303 715316 426028 93779 196720 124721 338370 331335 258120 254284 387327 200092 255117 381140 458612 204889 221056 219616 202846 314973 219885 74463 126577 239991 348184 309008 272503 395602 698086 301809 401030 356072 228522 665899 507187 294253 465149 500802 248219 201582 124158 415828 236810 191345 301736 399760 434487 236238 293541 237159 388231 54504 144109 142383 152241 164327 261169 197801 225325 6008 206717 190727 420453 379773 166314 206150 322201 272114 224279 320332 401771 371221 339576 424871 391475 160891 355348 393192 375578 284834 199868 453108 433337 149949 201626 205681 209906 195238 331554 289727 112800 210850 185878 230730 356474 183812 323975 161194 317148 116987 280859 196153 223581 169278 201761 85876 117613 309777 154814 285389 121857 280606 167803 273974 482659 785474 772610 494448 342866 213962 336100 440285 358568 232065 329332 510836 984053 34741 101749 162560 276230 110950 561653 301486 307814 435229 280774 595738 787158 486680 481417 406394 337080 2814 450680 SPERMIDINE (M+H) 54664 92641 64438 34674 59911 51127 69994 27462 76026 99091 60280 27545 78770 60197 126476 72534 28411 54812 73201 43312 44483 33188 22511 112913 41886 120580 52221 67081 80783 139387 111922 86766 39865 215200 116500 145490 72845 33951 131255 100119 114683 117228 88943 144397 117287 40049 96141 119294 178618 80804 40666 195862 66528 23333 22966 58491 43880 53780 11722 21431 58130 79289 54849 57840 44654 77951 68949 16097 104011 32055 38987 37252 52820 34898 35715 75671 41880 40552 47053 90253 46916 90191 91957 58657 110886 44392 101009 135365 96631 30899 55526 38828 37201 58326 68392 119910 81614 122242 61040 78735 78336 37570 54662 19345 116972 24894 79734 37479 45546 99321 30885 65167 79029 96758 20703 93100 100344 64915 55774 57730 55644 137182 67483 61348 30561 61443 9491 56176 14374 34879 14504 12147 52294 79458 62000 61585 62238 22285 29862 15091 5771 14603 57199 16989 30680 104687 71516 25452 32187 53246 31305 25098 23809 11059 9569 22168 52026 36779 35168 48493 38633 36878 22955 106198 39261 6078 17374 40430 13093 31352 37364 31608 11470 43093 15918 6986 49785 7994 12160 18689 20319 54973 25009 43572 41247 39318 82009 24519 85098 26596 53065 50086 45382 106172 94968 37504 85197 37456 10678 32254 14794 49079 8369 30297 8477 24074 SPERMINE (M+H) 18088 28368 21610 23331 21627 31300 13810 14481 17781 25660 20423 13218 25659 20772 30221 17035 5688 33151 27166 24092 35900 12128 8170 72783 9348 31554 5335 77096 18824 41614 28558 41477 10421 80117 46402 93837 29434 26337 61445 67396 91017 54651 18590 69513 27589 19448 51437 84179 43064 39221 16611 29586 12277 11450 10465 13924 20977 20255 3079 4634 5912 11042 19741 13836 7383 13864 44245 65827 15256 28516 7485 28050 5458 15615 29445 7020 25450 11615 17895 10544 16002 30254 24084 65964 12514 15332 64036 59912 9945 29020 18215 22542 17912 17468 21820 31485 84815 34242 14189 32105 20308 15110 10890 52038 18531 16342 18905 23184 33624 10296 26058 17652 37580 15475 73900 60194 21643 15546 19272 14561 41893 21121 23041 9316 6492 26576 10254 9451 6188 9773 66168 13354 20458 7056 7338 7978 8719 5638 19141 8293 12767 25174 14759 17210 11055 20205 7245 6228 12149 5013 9305 18254 20212 10918 21526 61025 47031 7866 45672 42976 6131 14712 17175 8029 3694 20204 6152 21160 8565 76226 2136 11554 9030 4839 4014 43857 3659 23664 16639 26876 17974 14199 8281 7629 47993 16617 34446 30125 27391 8844 19989 11820 10981 4197 7428 4139 5188 SPHINGANINE (M+H) 26434 33495 38290 22335 38398 29170 23605 21832 37828 22290 51303 26631 41642 19553 34180 16022 24183 33379 27964 24908 32110 26599 17818 21211 25917 35771 28709 29484 25599 34932 41824 20183 38884 38096 28377 31721 28234 24826 31522 33619 56372 46783 34834 37605 31443 30514 30399 32955 56711 28578 21212 20099 24635 32715 27511 24671 19425 30087 29431 27138 36840 27280 25422 26863 23636 22171 24569 30862 21496 20253 28796 16217 27630 22866 22402 27328 28011 17373 34914 19287 34859 34216 37372 16864 23559 26480 19712 23907 20654 23406 10960 24649 30473 41435 23471 28032 20388 9656 21232 20915 25710 22508 20598 28726 11759 19237 26919 23561 17557 34538 28169 7611 28229 17004 17849 28010 20090 8763 18401 25332 24415 17799 24441 21205 19593 23752 13204 25386 22904 23641 30688 15319 25168 18878 21604 16855 23709 25756 43374 18171 15372 18292 18343 13746 32698 16970 17252 23414 23728 29847 60465 3151 18617 19943 17268 11986 20333 29264 16474 11485 13150 21876 29021 29527 35448 23474 46355 13025 15705 32860 22159 32553 17567 28635 7806 20251 SPHINGOSINE (M+H) 72427 100371 137909 54008 94084 103382 72133 53022 77047 63666 179746 69335 209576 51684 72170 54107 59514 83716 73330 78669 70472 53351 53681 54401 89736 121363 88681 88794 67184 110510 125346 65583 96681 104500 76787 98950 109318 75393 79870 96724 213665 105528 82003 118400 82722 77555 107717 109137 106293 107474 58618 51788 62374 51799 91001 87840 82524 67609 88629 95156 77772 138310 94387 63664 82695 61405 61521 75047 91449 78885 60002 89354 57152 80513 67042 53845 78485 62307 46095 76008 54056 109578 102128 85266 49629 57615 72541 56284 59219 56022 57167 43859 60826 67145 203756 42368 58245 62077 30821 58127 57086 59079 52540 58332 79043 33246 56262 78189 56042 36073 74727 78540 21780 61278 57621 52485 98741 64804 23622 46726 71389 80855 41593 51642 70996 61628 55421 36556 74884 51130 61220 79567 47260 71268 58694 76827 41312 63468 66785 115360 44013 41038 38809 43713 37440 68790 44872 34546 54014 50631 71962 127099 20225 48521 71615 62211 44102 49229 79572 47920 27000 29534 55031 76989 83817 74328 74206 128109 29359 25743 35004 86133 71692 88084 54709 62523 22184 64154 SPHINGOSINE (M+H-H2O) 19953 14859 7233 24046 16821 10967 10803 13963 35244 10040 9072 18556 13846 16464 15631 15459 11683 15737 16882 27778 32360 14020 24054 14880 19948 22390 22394 32254 23343 8205 11401 15990 11604 26870 13862 26149 15503 11257 13889 17788 14130 10598 23469 11006 6840 9339 17566 11996 12103 13567 10467 9188 14532 29171 9749 5364 14649 15408 5565 14800 10991 3065 10749 12699 16779 21211 15289 3274 14687 8937 13584 12644 14533 7483 17665 13974 11237 10433 20568 7840 11915 20856 33849 8490 6794 9814 10595 13308 23890 14481 18015 7265 8133 23364 4943 8341 15084 24136 10951 9842 4517 4157 19426 20082 15407 12200 STEAROYLCARNITINE (M+H) 131677 142481 142897 220549 131663 204345 138512 139510 164040 270007 150153 123607 98062 129775 149439 213041 57667 97598 152513 278793 99332 137428 228940 137039 128006 117914 251163 289023 240416 137482 143140 114427 152868 238659 80213 150483 149260 121026 123722 126612 163558 54623 183454 192759 209183 197577 220230 141306 163520 162633 169150 142679 233540 200778 151622 164382 194951 86336 211301 111581 153341 237681 208316 211896 166393 74871 259731 127998 125164 115204 152657 121050 203463 185546 131826 153141 108991 119298 138621 197258 106522 171693 106554 266799 167457 137858 126112 144905 89297 174776 146660 124618 196555 105102 212762 84874 214370 107565 174579 170988 215337 221808 119175 149929 224392 58584 176120 89189 218322 190460 151298 231498 92605 48690 184763 168546 101894 131808 200291 127766 155755 177042 38911 111455 173554 100661 110795 173494 170637 327809 57802 226853 129580 253889 131200 158919 43545 161500 184164 139908 164998 111699 187822 134068 149982 188312 271434 71357 213916 156539 152334 167659 100158 343295 157050 159738 211099 105521 179321 90095 128794 144839 129683 102536 178565 134780 86231 109202 145310 66735 164781 99522 82685 156645 128550 157276 160810 41536 125221 234962 137089 82805 104509 86761 127514 58662 75776 151165 144405 142056 95615 194952 205316 305633 62319 55118 55501 249339 123880 108368 152050 85400 163652 48828 130382 93966 169804 SUCROSE (M+Na) 27290 21402 17438 24545 16163 20762 28342 24250 41625 19802 26380 93310 32921 14682 22079 34351 30233 23716 10746 21814 18847 32563 38470 29972 24611 17343 17172 13513 70749 13564 29374 27585 16243 30435 36034 15634 33312 16944 28929 33393 28308 14733 33563 14019 11359 40339 36383 14880 6117 24885 21796 37885 62862 11399 73835 17630 29380 15997 35637 17031 30658 11500 33375 42787 109432 23562 17685 37867 21967 11359 35279 18033 31371 4337 10464 17461 25717 41271 61522 25813 28512 22744 4999 12781 28732 33923 25671 43897 14188 33434 20963 32777 32095 49753 49022 32013 27161 16810 18986 25831 18491 72281 6967 23410 39011 37515 19630 19275 14803 29024 15976 13387 21759 17075 21762 40536 11813 10980 23509 27774 46033 20601 19147 15968 28783 15023 19774 60922 35735 33087 17106 24105 18619 57085 21851 24050 8069 41643 197994 14668 15144 54060 19132 21084 13186 20466 7608 34816 24469 92919 13418 16844 10919 18420 18314 7892 22654 17089 6549 25720 23176 400227 16427 32581 15762 23907 9258 18561 25854 24393 26873 19166 25504 16669 29880 15182 34855 30284 14158 10860 19386 32606 25638 16773 17426 42446 15814 14460 10278 18596 34872 12137 45783 14399 5386 21334 33853 17196 13802 12099 18985 7552 TAUROLITHOCHOLIC ACID (M+H) 41361 62076 36724 20415 16822 47717 107892 94502 30322 73192 42097 24809 37256 66277 31782 77492 30170 21290 57427 53802 40721 58311 48093 45950 16094 29159 44177 37391 30849 58763 48549 26298 25974 38489 74624 69533 68614 46141 177284 45032 17260 83765 38058 21608 58890 75113 80491 42354 92093 82446 81438 92790 49637 55555 60411 96107 19479 79388 99154 77988 66714 42573 20267 89315 78311 25018 48914 45807 38506 41169 15306 57562 60460 63013 27857 46371 44907 45530 33532 70301 43700 100249 36171 36642 22726 54927 61032 61239 55523 22922 49998 62090 45328 73777 43261 68438 105384 43292 55299 17286 48841 54355 38783 140116 62855 67381 42427 62285 65399 60257 51268 126915 52029 35675 30273 65574 63826 36941 130826 25335 28762 48454 20089 11598 65142 47976 42354 50440 41735 127160 97603 100636 125334 99669 100532 113256 48957 116873 TESTOSTERONE (M+Na) 14680 7999 7205 17306 27193 38254 14872 11635 47986 72793 72317 16207 27478 14142 53030 11654 44025 17064 50692 40853 7467 9005 17224 7906 27676 9562 11966 13010 8775 10128 26950 24638 13059 12778 11873 48389 35355 10144 13888 15280 10167 17393 8927 9000 44013 23632 23266 30497 38203 26721 13279 7092 44906 32007 13265 10535 7236 60527 8192 10830 10201 10719 54448 5368 31142 8346 56590 50056 27868 47010 14817 33737 21554 59547 10547 33189 41105 29338 9840 14645 55382 8385 44984 14564 12521 9359 52799 48961 45952 45620 14159 12118 14497 10224 75799 6465 55326 29515 14293 10807 30209 38349 50379 65206 13909 8190 63339 56599 64716 40788 14826 43953 28217 29203 71993 33189 12781 13864 10440 49747 50036 52382 36992 31149 30379 50805 48607 25370 31787 12682 17785 26826 2437 48286 27319 TETRADECANOYLCARNITINE (M+H) 195267 111262 74524 93629 56802 65093 71481 50625 69568 36825 25389 50772 35889 102061 94636 66611 62829 71840 47621 111457 84366 236036 115319 51946 107061 104651 81696 73285 150776 204071 165268 48984 45064 51776 73132 92523 71655 136554 198846 64707 55869 110848 68536 40766 61046 84967 132739 61495 100008 50384 61721 68003 28809 123779 111227 57095 72876 125839 65677 80742 83544 204996 105286 86432 64268 58574 58519 64950 46948 80308 57300 96162 121556 60643 70658 97973 150794 63135 214728 201317 57542 105097 82347 43901 63690 66791 131501 149100 226884 88279 172068 136941 65716 90481 60081 55371 135005 85111 49866 36648 33140 66389 79880 64611 72497 84644 46255 69909 164963 78463 63027 150002 77874 40301 63885 62907 235440 89612 106429 49282 80776 76169 95339 123516 53393 68453 THEOBROMINE (M+H) 637724 346492 60285 130015 406461 232328 188913 546386 306158 1586697 428750 187161 315413 590452 254774 395116 306136 108223 687077 265348 400843 209313 1422465 261569 248887 256101 666852 166907 187909 168232 20265 1039710 315516 297798 68082 80588 15315 145917 206214 624912 1284296 1162374 445148 1425951 636796 271579 366572 1113136 389181 527889 666370 803118 1082054 42217 1486224 450870 486744 313457 1091108 563714 2298765 604403 94238 1647853 323444 1279544 459669 269183 476724 543293 166685 1629280 256693 820901 843096 305454 658099 426330 675766 105891 458723 235897 475236 1748101 178566 294234 143900 243922 2575093 1099748 229716 1522138 272579 2170959 253810 629506 135947 317878 352809 486915 94468 307838 371154 727047 834812 637828 142607 530144 44051 700736 446454 217096 158061 734726 95760 948241 396431 1432295 50246 175309 339377 850279 392089 296568 252617 1587973 94305 1691656 143947 1199297 427264 317425 1152769 124141 571139 2205220 768090 1525304 132923 889621 48441 818281 70319 67095 207166 594257 614108 585746 863866 245158 840667 496357 257417 2408993 158537 501224 483560 448570 153246 424523 171793 280038 76445 71242 700065 32471 404812 547412 85914 391545 1661558 294951 1155801 2856748 218254 137989 529778 395824 226756 151913 444790 626011 1040415 12776 327116 THEOPHYLLINE (M+H) 142944 543837 683197 310265 146939 659088 956862 758512 2290 260809 136842 671067 147073 375401 685478 1252338 376268 382422 529189 1067547 714786 520845 859158 10432 234672 918935 333983 613051 323395 17470 20176 929746 458331 34979 2674 97962 2432 634746 578639 718352 520864 391274 669184 799747 736177 1098948 1263130 145986 706662 135647 22224 814509 159786 267638 1044991 1098901 533988 1074841 328850 35332 557308 646203 287397 893761 888502 681562 139456 181244 601018 192705 183804 548941 422304 306254 1143790 614150 326733 451734 320046 1120087 558600 219763 1291065 484611 15485 180337 1930716 1472 188127 597238 644518 256676 363193 183573 228172 205709 455436 343389 207553 156858 166856 96256 218024 207687 358262 411984 133468 121324 656399 144934 908769 326758 673453 82796 43526 263080 249784 199684 42276 187747 358657 233581 87677 125065 79527 70306 325819 248566 124338 133748 242846 731240 253760 1046397 6962 549650 147931 367395 THEOPHYLLINE (M+Na) 4371 23702 4712 15130 8337 4295 4534 25607 31999 28222 9811 3150 7195 3219 18521 15441 11933 5086 23103 47183 14799 12669 19931 57548 3202 406 26064 14455 24654 3075 1212 25397 39673 15894 11494 3125 17715 10039 4844 5481 9459 30663 19801 8095 11664 4686 3797 3069 4094 25541 16287 27700 19579 13478 21984 31746 27171 12398 39404 48565 5134 28578 5335 9590 22531 28934 4353 10669 53104 33458 4057 23821 39949 2780 7382 11020 5820 9222 4981 6714 17301 23085 11781 32656 31696 27341 4828 4925 21660 9723 31365 8126 20420 13000 3960 12708 7367 59376 22546 4296 6896 5502 14057 8717 45818 17217 13494 748 52314 23805 4295 63104 4852 10717 9124 19126 22567 7396 10220 10897 5539 4638 12948 6641 11884 13764 6559 3320 5822 14670 6040 10175 9899 13744 7955 4185 16481 28030 12094 38518 11021 27129 8160 2981 10875 5958 6621 1953 1866 5780 10083 15292 1815 3991 8313 3840 8173 9986 7569 3808 6980 6334 29577 6024 44721 773 3320 30407 4389 3147 25089 6429 TRANS-2-DODECENOYLCARNITINE (M-e) 42958 564566 523671 162471 253700 1075253 560815 694383 71542 2753145 120091 117175 158782 105293 76276 349178 29367 198914 119362 1479844 38511 772584 661387 203735 682657 199589 231415 64109 98958 118518 129539 59753 441158 1791965 538980 134082 614218 83880 1369752 285024 111660 315916 290832 139517 133204 284403 409035 697782 68554 544528 549451 1302553 1033677 359823 251949 27314 147662 51026 60666 22601 241227 200102 123527 265465 119888 779952 160581 835604 620367 156127 51466 34519 97279 201552 847730 87917 186468 48579 242919 594989 150710 944767 347284 170770 937008 221402 199900 80093 263232 358079 70841 123221 210749 283583 333916 43245 363396 460065 281025 89806 143142 422603 243385 48007 240665 147587 363819 67098 200943 175553 418528 529701 128606 175791 73077 51768 546043 162043 470608 274512 74816 167178 123365 146165 572096 157257 191559 208612 427181 295862 156861 1543092 665218 681663 519967 1523678 293746 434869 326128 104130 140836 755255 454314 159315 1391310 564240 124646 189793 436472 529042 604309 283815 959283 420082 225395 217939 20079 221275 220922 43855 189902 459974 147391 66544 167851 89780 31696 509160 107214 259990 343144 170330 266433 751665 771568 291024 225894 166875 334295 450319 637112 346833 380176 227718 1169635 323443 48745 66851 100598 262908 439073 286457 325446 194728 51213 444240 66670 729685 22364 188512 688306 558424 314819 173930 134523 271142 323895 TRANS-CYCLOHEXANE-1,2-DIOL (M+Na) 346369 142426 1312200 194123 40200000 653015 405551 320908 487697 439742 1696406 117835 406743 584022 7185571 320384 1385928 157796 194064 313141 409202 500290 931622 695256 457378 317370 523529 443099 410916 7024937 2266400 3362457 4729714 990747 6413581 3951806 1146371 716469 337842 248136 937337 425769 4709551 292112 364816 458696 1366789 552080 2335403 326271 81742 37503 35814 50809 318008 46677 31429 29575 44715 268236 19302 85963 41841 39272 25394 31069 47357 80545 41884 200649 23494 21174 23648 37322 231213 198160 103878 22200000 265976 563958 325381 3409641 473675 513036 288934 3742532 327303 1064864 3367962 4028116 2083555 803363 776322 441691 652983 3856412 465523 3969070 27800000 1923704 7885681 4516922 6760141 967801 1570420 1310833 678195 231387 142016 292200 354524 160788 38400000 71555 429003 232341 392709 7538323 529093 334007 203176 124938 250808 2024854 321466 1087787 156134 142698 174612 1920771 117682 268262 198985 175101 337108 199085 253474 42621 164015 95224 219192 400866 540401 298497 172433 1142740 1424985 88192 842755 112912 333465 509141 957932 22031 923168 24100000 203117 247163 1239088 590721 455700 16200000 707384 6378231 1608056 5358036 491453 3108428 31100000 2418833 702699 303652 179248 302776 493855 886539 2724348 400302 919808 222138 URIC ACID (M+H) 1805408 1720327 1559788 2931423 1228093 2749798 2567845 2016339 1749715 2667824 1460546 3223046 1943860 1870237 2017577 2690725 1287250 3875193 1698840 2586583 3849423 2750057 2488933 2408413 2538240 2012103 3715307 2843542 4628384 1613305 1468996 1817114 2405885 1615944 814793 1604280 1617950 1508675 1591704 945464 1892640 1784519 1425746 4257477 1811795 2021064 3044739 1795261 1141246 2138048 1396118 2368481 2907476 2290228 2639531 856536 1748451 1073368 1940841 1695684 1727280 1775826 1457770 4299622 5393887 2374155 2373607 1455903 2348639 2089730 1652501 1351492 1685583 5523833 2247745 5592674 1527889 2026271 3993240 2317031 2014605 2906924 2426648 1879315 1905195 2088669 1671230 1166840 2168057 6376332 4166349 1389528 2172937 1773237 1450908 2425362 1444355 1910942 1724021 2064262 1920315 1771944 4532164 1549136 6260910 1718080 2805240 1602203 1634658 1836254 4762217 1739491 1176475 1978510 1130753 1731405 2090446 4946195 2211476 1618218 4586730 1807149 1811813 2013294 1704852 886078 1907120 1708144 1247297 1821113 1739792 1904005 1501935 2012374 2121167 2449719 2418985 4963105 2270773 6909355 1875422 2804767 1856419 5030685 2644893 1959275 1583288 1758561 1901556 2104528 2043298 3425175 2585504 1738937 1885768 2303061 2939918 2625139 2341147 2174144 1581225 1765982 2376017 1721310 1655725 1831290 1356984 2418829 2427335 1890009 1470545 3772188 1522583 2754742 2722372 4717333 1681728 1567648 1960956 4688145 2181929 1936023 2510078 1317411 2630363 2032822 1957186 2503425 1054443 2927963 2005442 1961858 1853710 1735662 2313362 1879767 1497914 3004593 2982628 1492342 3511237 1967866 1880247 1634397 2784370 1665046 3721469 URIDINE (M+H) 127908 122386 185082 149420 140676 184988 210087 141243 169824 152312 145460 146057 163905 144937 155111 260690 107634 176437 147082 165589 145671 199657 150662 162788 162548 170436 178360 161598 138302 197007 147528 133239 154794 205865 162360 152101 149751 165774 161240 210760 152391 162404 164621 180216 126148 148654 148046 160704 178744 177457 191663 194885 205840 168914 198581 169329 143056 173713 147824 113459 175984 190590 143693 156940 189852 169669 146917 150418 189744 169955 176676 113155 130209 182299 118505 147729 113886 139249 140862 146244 188284 185895 168479 171490 162962 194667 172199 144597 123056 153970 127994 120762 189472 130458 161889 168602 200671 130855 140079 177040 170158 156451 149479 151997 153069 177391 131451 139564 142159 179355 148659 163295 157355 185976 152250 168627 149632 124287 207890 130322 130161 187281 172231 158832 181263 134424 156845 147875 158445 192067 118092 179853 173360 162273 186215 127806 208389 125635 150175 131154 124711 151126 154911 118461 114413 173747 164879 117010 166121 137042 212206 146334 149295 160129 119752 130322 137423 119982 111970 130098 128878 116187 163938 205253 121643 117219 167487 107760 134068 123153 156892 115217 136451 155355 136269 140249 129727 121190 134231 141473 158658 131548 136624 156710 174524 103632 148896 156042 148869 124568 163768 132145 143552 174783 174141 150914 143232 184926 150077 167569 180572 150986 134533 92155 134367 134724 151475 URIDINE (M+Na) 198971 184274 266732 238689 205667 285811 358381 201006 117554 213690 118064 187959 229022 176734 225875 271413 134342 285316 227284 257415 228258 237345 250654 241507 209764 242331 251201 278748 187310 228360 177924 281663 229275 238351 263667 198798 212511 177951 285991 246752 104861 174776 376899 317947 132146 225998 184278 276928 169873 273019 221947 262143 307844 228814 288381 159419 243596 142064 243625 81964 263824 178936 224192 233712 310712 289136 209078 199836 252363 256667 294932 122883 137174 308823 184595 215063 164938 224927 238921 152456 280414 302104 242808 300936 267532 199345 230684 248714 166842 213134 169768 204115 267181 129200 285748 338954 315836 253956 234671 304825 193047 230472 227803 149720 193539 202968 255842 201488 207606 396384 190713 139092 154205 145664 206816 250221 297258 151092 315138 224897 187649 251075 149020 162518 261639 205982 180134 147621 171538 294036 109668 227691 158565 204599 263698 183631 310179 154717 147732 142757 173841 186751 249626 146895 145549 148768 273172 171156 201750 187208 189102 220965 147597 237950 87328 177954 199842 189303 176078 154693 189110 156209 251116 271271 196653 175569 100770 178357 147450 185647 191535 131459 191560 185051 263088 184999 264289 61584 152397 262235 174922 145873 158629 192587 198512 136400 220354 177321 120574 231352 233079 200207 213947 266908 309501 135126 205460 230483 223370 137058 289047 150004 158811 91867 192202 285604 192551 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 (11Z,14Z)-EICOSADIENOYLCARNITINE (M+H) 453.381 21.545 Time, min 71464509 (2E)-OCTENOYLCARNITINE (M-e) 286.2033 9.52 Time, min 71464472 1,3-DIELAIDIN (M+Na) 666.5211 26.948 Time, min 5316908 1-METHYLADENOSINE (M+H) 283.1291 3.027 Time, min 27476 1-METHYLXANTHINE (M+H) 168.0655 2.502 Time, min 80220 1-METHYLXANTHINE (M+Na) 212.0288 2.502 Time, min 80220 24-EPIBRASSINOLIDE (M+H) 482.3624 19.937 Time, min 115196 24-EPIBRASSINOLIDE (M+Na) 526.3263 19.937 Time, min 115196 25-HYDROXYCHOLESTEROL (M+H-H2O) 368.3406 22.79 Time, min 65094 2-AMINOBENZOIC ACID (M+H) 140.0624 5.495 Time, min 227 2-DEOXYGLUCOSE (M+Na) 210.0477 0.645 Time, min 71308134 2-HYDROXY-3-METHYLBUTYRIC ACID (M+Na) 164.0428 3.532 Time, min 99823 2-HYDROXYBUTYRIC ACID (M+Na) 150.0271 1.758 Time, min 11266 3, 5-TETRADECADIENCARNITINE (M-e) 368.2813 17.707 Time, min 53481681 3-METHOXYTYROSINE (M+H) 213.1004 1.998 Time, min 1670 5-HYDROXYINDOLEACETIC ACID (M+Na) 237.0408 4.106 Time, min 1826 5-HYDROXY-L-TRYPTOPHAN (M+H) 222.1004 1.77 Time, min 439280 5-HYDROXYLYSINE (M+H) 164.117 0.607 Time, min 3032849 5'-METHYLTHIOADENOSINE (M+H) 299.1073 4.503 Time, min 439176 ACETAMINOPHEN (M+H) 153.0791 3.108 Time, min 1983 ACETAMINOPHEN (M+Na) 197.043 3.009 Time, min 1983 ACETAMINOPHEN GLUCURONIDE (M+H) 329.1127 2.248 Time, min 83944 ACETAMINOPHEN GLUCURONIDE (M+Na) 373.0761 2.246 Time, min 83944 ALPHA-LINOLENIC ACID (M+Na) 324.2036 22.83 Time, min 5280934 ALPHA-TOCOPHEROL (M+H) 432.3974 24.538 Time, min 14985 ARACHIDYL CARNITINE (M+H) 457.4102 22.008 Time, min 53477833 BENZYL METHYL SULFIDE (M+H) 129.1152 8.013 Time, min 13016 BENZYL METHYL SULFIDE (M+Na) 173.08 8.016 Time, min 13016 BILIVERDIN (M+H) 584.2644 18.645 Time, min 5280353 BILIVERDIN (M+Na) 628.2338 18.654 Time, min 5280353 BUTYRYLCARNITINE (M+H) 233.1636 2.889 Time, min 213144 CAFFEINE (M+H) 196.0987 5.97 Time, min 2519 CAFFEINE (M+Na) 240.0627 5.971 Time, min 2519 CAPRIC ACID (2M+Na) 195.1359 22.739 Time, min 2969 CARNOSINE (M+H) 228.1214 0.621 Time, min 439224 CDP (M+H) 405.0284 0.668 Time, min 6132 CHOLESTEROL (M+H-H2O) 352.3516 24.619 Time, min 5997 CHOLINE (M-e) 104.1067 0.591 Time, min 305 CIS-4-DECENOYL CARNITINE (M+H) 315.2424 13.867 Time, min 57357170 CIS-5-TETRADECENOYLCARNITINE (M-e) 370.2973 18.805 Time, min 22833575 CIS-ZEATIN (M+H) 221.1291 3.891 Time, min 688597 CITRAMALIC ACID (M+Na) 194.0173 1.369 Time, min 1081 CREATINE (M+H) 133.0842 0.632 Time, min 586 CREATININE (M+H) 115.0741 0.654 Time, min 588 CYTIDINE 2',3'-CYCLIC PHOSPHATE (M+H) 307.0554 0.622 Time, min 192813 DECANOYLCARNITINE (M+H) 317.2583 15.213 Time, min 10245190 DELTA-VALEROLACTONE (M+H) 102.0679 2.084 Time, min 10953 DEOXYCHOLIC ACID (M+Na) 438.2746 21.668 Time, min 222528 DEOXYURIDINE (M+Na) 274.0538 1.677 Time, min 13712 DESMOSTEROL (M+H-H2O) 350.3338 24.208 Time, min 439577 D-GLUCOSE (2M+Na) 203.0536 0.664 Time, min 5793 D-GLUCOSE (M+Na) 226.0433 0.674 Time, min 5793 DI(2-ETHYLHEXYL)PHTHALATE (M+H) 392.2954 23.089 Time, min 8343 DI(2-ETHYLHEXYL)PHTHALATE (M+Na) 436.2589 23.079 Time, min 8343 DIAMINOPIMELIC ACID (M+H-H2O) 156.0877 0.633 Time, min 439283 DODECANOYLCARNITINE (M+H) 345.2893 17.785 Time, min 168381 D-RIBOSE (M+Na) 196.0316 0.641 Time, min 10975657 DUMP (M+H) 310.0593 0.944 Time, min 65063 EPIANDROSTERONE (M+H-H2O) 256.2184 18.172 Time, min 441302 EPINEPHRINE (M+H-H2O) 149.0816 0.641 Time, min 5816 GLUTARYLCARNITINE (M+H) 277.1539 1.874 Time, min 71317118 GLYCEROPHOSPHOCHOLINE (M+H) 259.1176 0.605 Time, min 657272 GLYCOCHENODEOXYCHOLIC ACID (M+H) 451.3291 20.421 Time, min 12544 GLYCOCHENODEOXYCHOLIC ACID (M+H-H2O) 415.309 20.423 Time, min 12544 GLYCOCHENODEOXYCHOLIC ACID (M+Na) 495.2947 20.424 Time, min 12544 GLYCOCHOLIC ACID (M+H-H2O) 431.3009 18.787 Time, min 10140 GUANINE (M+H) 153.0652 0.855 Time, min 764 GUANOSINE (M+H) 285.1077 1.831 Time, min 6802 HEXANOYLCARNITINE (M-e) 260.1872 7.013 Time, min 6426853 HIPPURIC ACID (M+H) 181.0749 4.867 Time, min 464 HIPPURIC ACID (M+Na) 225.0385 4.864 Time, min 464 HOMOGENTISIC ACID (M+H) 170.0557 2.076 Time, min 780 HYDROXYPHENYLLACTIC ACID (M+Na) 228.0372 3.873 Time, min 9378 HYPOXANTHINE (M+H) 138.0544 1.078 Time, min 790 HYPOXANTHINE (M+Na) 182.0181 1.066 Time, min 790 IBUPROFEN (M+Na) 252.1116 18.982 Time, min 3672 INDOLEACETALDEHYDE (M+H) 161.0845 1.771 Time, min 800 INOSINE (M+H) 270.0988 1.829 Time, min 6021 INOSINE (M+Na) 314.0617 1.764 Time, min 6021 ISOVALERYLCARNITINE (M+H) 247.1786 4.569 Time, min 169235 KETOLEUCINE (M+Na) 176.043 4.801 Time, min 70 KETO-PANTOYLLACTONE (M+Na) 174.028 3.439 Time, min 39 L-ACETYLCARNITINE (M+H) 205.1317 0.887 Time, min 1 L-ALPHA-AMINOBUTYRIC ACID (M+H) 105.0781 0.632 Time, min 80283 L-ARGININE (M+H) 176.1266 0.576 Time, min 6322 L-ARGININE (M+Na) 220.0909 0.565 Time, min 6322 L-CARNITINE (M+H) 163.1202 0.646 Time, min 10917 L-CYSTATHIONINE (M+H) 224.0831 0.598 Time, min 439258 L-CYSTATHIONINE (M+H-H2O) 188.0598 0.653 Time, min 439258 L-CYSTATHIONINE (M+Na) 268.0473 0.607 Time, min 439258 L-CYSTINE (M+H) 242.039 0.702 Time, min 67678 L-CYSTINE (M+Na) 286.0006 0.626 Time, min 67678 LEUKOTRIENE B4 (M+Na) 382.2097 20.785 Time, min 5280492 L-GLUTAMIC ACID (M+H-H2O) 113.0466 0.598 Time, min 33032 L-GLUTAMINE (M+Na) 192.0478 0.586 Time, min 5961 L-HISTIDINE (M+H) 157.0839 0.577 Time, min 6274 LINOLEYL CARNITINE (M+H) 425.3521 20.802 Time, min 6450015 L-ISOLEUCINE (M+H) 133.1106 1.558 Time, min 6306 L-ISOLEUCINE (M+Na) 177.0743 1.548 Time, min 6306 L-KYNURENINE (M+H) 210.1012 2.182 Time, min 161166 L-KYNURENINE (M+Na) 254.0638 2.179 Time, min 161166 L-LYSINE (M+H) 148.1214 0.486 Time, min 5962 L-LYSINE (M+Na) 192.0851 0.496 Time, min 5962 L-METHIONINE (M+H) 151.067 0.95 Time, min 6137 L-OCTANOYLCARNITINE (M+H) 289.2268 11.647 Time, min 11953814 L-PALMITOYLCARNITINE (M+H) 401.3521 21.143 Time, min 11953816 L-PHENYLALANINE (M+H) 167.0939 2.425 Time, min 6140 L-PHENYLALANINE (M+Na) 211.0578 2.575 Time, min 6140 L-PROLINE (M+H) 117.0783 0.637 Time, min 145742 L-PROLINE (M+Na) 161.0418 0.636 Time, min 145742 L-SERINE (M+H) 107.0576 0.947 Time, min 5951 L-THREONINE (M+H-H2O) 85.0527 0.946 Time, min 6288 L-TRYPTOPHAN (M+H) 206.1066 3.625 Time, min 6305 L-TRYPTOPHAN (M+Na) 250.0705 3.625 Time, min 6305 L-TRYPTOPHAN-15N2 (M+H) 208.1011 3.626 Time, min 16217285 L-TYROSINE (M+H) 183.0903 1.3 Time, min 6057 L-TYROSINE (M+Na) 227.0539 1.3 Time, min 6057 L-VALINE (M+H) 119.0949 0.846 Time, min 6287 L-VALINE (M+Na) 163.0582 0.845 Time, min 6287 LYSOPC(16:0) (M+H) 497.3497 22.255 Time, min 460602 LYSOPC(16:0) (M+Na) 541.3137 22.245 Time, min 460602 LYSOPC(20:0) (M+H) 553.4162 22.965 Time, min 24779473 LYSOPE(18:0/0:0) (M+H) 483.3355 22.642 Time, min 9547068 LYSOPE(18:0/0:0) (M+Na) 527.3012 22.64 Time, min 9547068 METHIONINE SULFOXIMINE (M+Na) 226.0379 0.592 Time, min 16118 METHYL BETA-D-GLUCOPYRANOSIDE (M+Na) 240.0585 0.771 Time, min 445238 METHYL JASMONATE (M+Na) 270.1224 16.118 Time, min 5281929 MG(0:0/18:1(9Z)/0:0) (M+H) 358.3085 22.694 Time, min 5319879 MG(0:0/18:1(9Z)/0:0) (M+H-H2O) 322.2839 22.697 Time, min 5319879 MG(0:0/18:1(9Z)/0:0) (M+Na) 402.2743 22.697 Time, min 5319879 MONOMYRISTIN (M+H-H2O) 268.2412 22.134 Time, min 79050 MONOMYRISTIN (M+Na) 348.2258 22.152 Time, min 79050 N6,N6,N6-TRIMETHYL-L-LYSINE (M+H) 190.168 0.568 Time, min 440120 N6,N6,N6-TRIMETHYL-L-LYSINE (M+Na) 234.1317 0.562 Time, min 440120 N-ACETYLLEUCINE (M+Na) 219.0853 7.263 Time, min 1995 N-ACETYLNEURAMINIC ACID (M+H) 311.1212 0.621 Time, min 439197 N-ACETYLNEURAMINIC ACID (M+Na) 355.086 0.621 Time, min 439197 N-ACETYLSERINE (M+H-H2O) 113.0482 0.909 Time, min 65249 NIACINAMIDE (M+H) 124.0624 1.081 Time, min 936 O-ISOBUTYRYL-L-CARNITINE (M+H) 233.1634 2.79 Time, min 168379 OLEAMIDE (M+H) 283.2892 22.597 Time, min 5283387 OLEAMIDE (M+Na) 327.2534 22.597 Time, min 5283387 OLEIC ACID (M+Na) 328.2362 22.535 Time, min 445639 OLEOYLCARNITINE (M+H) 427.3679 21.357 Time, min 6441392 OMEPRAZOLE (M+H) 347.1321 11.203 Time, min 4594 OMEPRAZOLE SULFONE (M+H) 363.1271 12.406 Time, min 145900 O-PALMITOLEOYLCARNITINE (M-e) 398.3278 20.267 Time, min 71464547 ORNITHINE (M+H) 134.1054 0.486 Time, min 6262 PANTOTHENIC ACID (M+H) 221.1276 3.311 Time, min 6613 PANTOTHENIC ACID (M+Na) 265.0912 3.311 Time, min 6613 PC(18:0/16:0) (M+H) 763.6119 25.497 Time, min 18631368 PHOSPHORYLCHOLINE (M+H) 185.0834 0.592 Time, min 1014 PIPECOLIC ACID (M+H) 131.0937 0.901 Time, min 849 PIPERAZINE-2,5-DIONE (M+H) 116.0585 0.612 Time, min 7817 PROPIONYLCARNITINE (M+H) 219.1478 1.609 Time, min 107738 PROSTAGLANDIN E2 (M+Na) 398.2099 16.716 Time, min 5280360 PYROGLUTAMIC ACID (M+H) 131.0588 1.171 Time, min 7405 QUINOLINE-4-CARBOXYLIC ACID (M+H) 175.0633 5.014 Time, min 10243 RAFFINOSE (M+Na) 550.1473 0.641 Time, min 439242 SEROTONIN (M+H) 178.1107 1.76 Time, min 5202 SM(D18:1/24:0) (M+H) 816.7107 27.88 Time, min 44260127 SM(D18:1/24:0) (M+Na) 860.676 27.887 Time, min 44260127 SPERMIDINE (M+H) 147.1735 0.485 Time, min 1102 SPERMINE (M+H) 204.2317 0.487 Time, min 1103 SPHINGANINE (M+H) 303.3121 20.668 Time, min 91486 SPHINGOSINE (M+H) 301.2991 20.241 Time, min 5280335 SPHINGOSINE (M+H-H2O) 265.2766 20.24 Time, min 5280335 STEAROYLCARNITINE (M+H) 429.3825 21.701 Time, min 52922056 SUCROSE (M+Na) 388.0948 0.639 Time, min 5988 TAUROLITHOCHOLIC ACID (M+H) 485.3227 21.679 Time, min 439763 TESTOSTERONE (M+Na) 334.1865 17.387 Time, min 6013 TETRADECANOYLCARNITINE (M+H) 373.3204 19.718 Time, min 6426854 THEOBROMINE (M+H) 182.0813 3.51 Time, min 5429 THEOPHYLLINE (M+H) 182.0813 4.29 Time, min 2153 THEOPHYLLINE (M+Na) 226.0443 4.346 Time, min 2153 TRANS-2-DODECENOYLCARNITINE (M-e) 342.2654 16.627 Time, min 53481671 TRANS-CYCLOHEXANE-1,2-DIOL (M+Na) 162.0634 3.768 Time, min 92886 URIC ACID (M+H) 170.0446 0.987 Time, min 1175 URIDINE (M+H) 246.0864 1.34 Time, min 6029 URIDINE (M+Na) 290.0499 1.339 Time, min 6029 METABOLITES_END #END