#METABOLOMICS WORKBENCH araskind_20170619_114315 DATATRACK_ID:1002 STUDY_ID:ST000705 ANALYSIS_ID:AN001095 PROJECT_ID:PR000502 VERSION 1 CREATED_ON July 2, 2017, 11:00 am #PROJECT PR:PROJECT_TITLE Slow Aging Mice Studies PR:PROJECT_TYPE MS analysis PR:PROJECT_SUMMARY Plasma from slow-aging mice PR:INSTITUTE University of Michigan PR:DEPARTMENT Pathology PR:LABORATORY Miller Lab PR:LAST_NAME Miller PR:FIRST_NAME Richard PR:ADDRESS University Michigan, 2900 Huron Parkway, Ann Arbor, MI 48105 PR:EMAIL millerr@umich.edu PR:PHONE 734-936-2122 #STUDY ST:STUDY_TITLE Slow Aging Mice Plasma Metabolomics ST:STUDY_TYPE MS analysis ST:STUDY_SUMMARY Plasma from young adult mice, fasted 4 hr prior to bleeding. Key comparisons: ST:STUDY_SUMMARY Snell dwarf vs Snell normal. GHRKO KO vs WT. PAPPA KO vs Het. And two factor ST:STUDY_SUMMARY ANOVA: LivGHR KO, LivGHR WT vs GHRKO and GHRWT. Consistency between Snell, ST:STUDY_SUMMARY GHRKO, and PAPPA will be a major theme in the analysis. 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 14 ST:TOTAL_SUBJECTS 17 #SUBJECT SU:SUBJECT_TYPE Mouse SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS SU0013345 S00019799 Genotype:Normal | Sex:F | Strain:Snell SUBJECT_SAMPLE_FACTORS SU0013346 S00019800 Genotype:Dwarf | Sex:F | Strain:Snell SUBJECT_SAMPLE_FACTORS SU0013345 S00019801 Genotype:Normal | Sex:F | Strain:Snell SUBJECT_SAMPLE_FACTORS SU0013346 S00019802 Genotype:Dwarf | Sex:F | Strain:Snell SUBJECT_SAMPLE_FACTORS SU0013345 S00019803 Genotype:Normal | Sex:F | Strain:Snell SUBJECT_SAMPLE_FACTORS SU0013346 S00019804 Genotype:Dwarf | Sex:F | Strain:Snell SUBJECT_SAMPLE_FACTORS SU0013345 S00019805 Genotype:Normal | Sex:F | Strain:Snell SUBJECT_SAMPLE_FACTORS SU0013346 S00019806 Genotype:Dwarf | Sex:F | Strain:Snell SUBJECT_SAMPLE_FACTORS SU0013345 S00019807 Genotype:Normal | Sex:F | Strain:Snell SUBJECT_SAMPLE_FACTORS SU0013346 S00019808 Genotype:Dwarf | Sex:F | Strain:Snell SUBJECT_SAMPLE_FACTORS SU0013345 S00019809 Genotype:Normal | Sex:F | Strain:Snell SUBJECT_SAMPLE_FACTORS SU0013346 S00019810 Genotype:Dwarf | Sex:F | Strain:Snell SUBJECT_SAMPLE_FACTORS SU0013347 S00019811 Genotype:Normal | Sex:M | Strain:Snell SUBJECT_SAMPLE_FACTORS SU0013348 S00019812 Genotype:Dwarf | Sex:M | Strain:Snell SUBJECT_SAMPLE_FACTORS SU0013347 S00019813 Genotype:Normal | Sex:M | Strain:Snell SUBJECT_SAMPLE_FACTORS SU0013348 S00019814 Genotype:Dwarf | Sex:M | Strain:Snell SUBJECT_SAMPLE_FACTORS SU0013345 S00019815 Genotype:Normal | Sex:F | Strain:Snell SUBJECT_SAMPLE_FACTORS SU0013346 S00019816 Genotype:Dwarf | Sex:F | Strain:Snell SUBJECT_SAMPLE_FACTORS SU0013345 S00019817 Genotype:Normal | Sex:F | Strain:Snell SUBJECT_SAMPLE_FACTORS SU0013346 S00019818 Genotype:Dwarf | Sex:F | Strain:Snell SUBJECT_SAMPLE_FACTORS SU0013347 S00019819 Genotype:Normal | Sex:M | Strain:Snell SUBJECT_SAMPLE_FACTORS SU0013348 S00019820 Genotype:Dwarf | Sex:M | Strain:Snell SUBJECT_SAMPLE_FACTORS SU0013347 S00019821 Genotype:Normal | Sex:M | Strain:Snell SUBJECT_SAMPLE_FACTORS SU0013348 S00019822 Genotype:Dwarf | Sex:M | Strain:Snell SUBJECT_SAMPLE_FACTORS SU0013347 S00019823 Genotype:Normal | Sex:M | Strain:Snell SUBJECT_SAMPLE_FACTORS SU0013348 S00019824 Genotype:Dwarf | Sex:M | Strain:Snell SUBJECT_SAMPLE_FACTORS SU0013347 S00019825 Genotype:Normal | Sex:M | Strain:Snell SUBJECT_SAMPLE_FACTORS SU0013348 S00019826 Genotype:Dwarf | Sex:M | Strain:Snell SUBJECT_SAMPLE_FACTORS SU0013349 S00019827 Genotype:WT | Sex:F | Strain:GHRKO Global SUBJECT_SAMPLE_FACTORS SU0013350 S00019828 Genotype:KO | Sex:M | Strain:GHRKO Global SUBJECT_SAMPLE_FACTORS SU0013351 S00019829 Genotype:KO | Sex:F | Strain:GHRKO Global SUBJECT_SAMPLE_FACTORS SU0013351 S00019830 Genotype:KO | Sex:F | Strain:GHRKO Global SUBJECT_SAMPLE_FACTORS SU0013349 S00019831 Genotype:WT | Sex:F | Strain:GHRKO Global SUBJECT_SAMPLE_FACTORS SU0013350 S00019832 Genotype:KO | Sex:M | Strain:GHRKO Global SUBJECT_SAMPLE_FACTORS SU0013352 S00019833 Genotype:WT | Sex:M | Strain:GHRKO Global SUBJECT_SAMPLE_FACTORS SU0013352 S00019834 Genotype:WT | Sex:M | Strain:GHRKO Global SUBJECT_SAMPLE_FACTORS SU0013349 S00019835 Genotype:WT | Sex:F | Strain:GHRKO Global SUBJECT_SAMPLE_FACTORS SU0013351 S00019836 Genotype:KO | Sex:F | Strain:GHRKO Global SUBJECT_SAMPLE_FACTORS SU0013349 S00019837 Genotype:WT | Sex:F | Strain:GHRKO Global SUBJECT_SAMPLE_FACTORS SU0013351 S00019838 Genotype:KO | Sex:F | Strain:GHRKO Global SUBJECT_SAMPLE_FACTORS SU0013350 S00019839 Genotype:KO | Sex:M | Strain:GHRKO Global SUBJECT_SAMPLE_FACTORS SU0013350 S00019840 Genotype:KO | Sex:M | Strain:GHRKO Global SUBJECT_SAMPLE_FACTORS SU0013352 S00019841 Genotype:WT | Sex:M | Strain:GHRKO Global SUBJECT_SAMPLE_FACTORS SU0013352 S00019842 Genotype:WT | Sex:M | Strain:GHRKO Global SUBJECT_SAMPLE_FACTORS SU0013350 S00019843 Genotype:KO | Sex:M | Strain:GHRKO Global SUBJECT_SAMPLE_FACTORS SU0013351 S00019844 Genotype:KO | Sex:F | Strain:GHRKO Global SUBJECT_SAMPLE_FACTORS SU0013349 S00019845 Genotype:WT | Sex:F | Strain:GHRKO Global SUBJECT_SAMPLE_FACTORS SU0013351 S00019846 Genotype:KO | Sex:F | Strain:GHRKO Global SUBJECT_SAMPLE_FACTORS SU0013350 S00019847 Genotype:KO | Sex:M | Strain:GHRKO Global SUBJECT_SAMPLE_FACTORS SU0013352 S00019848 Genotype:WT | Sex:M | Strain:GHRKO Global SUBJECT_SAMPLE_FACTORS SU0013349 S00019849 Genotype:WT | Sex:F | Strain:GHRKO Global SUBJECT_SAMPLE_FACTORS SU0013351 S00019850 Genotype:KO | Sex:F | Strain:GHRKO Global SUBJECT_SAMPLE_FACTORS SU0013349 S00019851 Genotype:WT | Sex:F | Strain:GHRKO Global SUBJECT_SAMPLE_FACTORS SU0013351 S00019852 Genotype:KO | Sex:F | Strain:GHRKO Global SUBJECT_SAMPLE_FACTORS SU0013352 S00019853 Genotype:WT | Sex:M | Strain:GHRKO Global SUBJECT_SAMPLE_FACTORS SU0013349 S00019854 Genotype:WT | Sex:F | Strain:GHRKO Global SUBJECT_SAMPLE_FACTORS SU0013353 S00019855 Genotype:Neg | Sex:M | Strain:Liver GHRKO SUBJECT_SAMPLE_FACTORS SU0013353 S00019856 Genotype:Neg | Sex:M | Strain:Liver GHRKO SUBJECT_SAMPLE_FACTORS SU0013354 S00019857 Genotype:Pos | Sex:M | Strain:Liver GHRKO SUBJECT_SAMPLE_FACTORS SU0013354 S00019858 Genotype:Pos | Sex:M | Strain:Liver GHRKO SUBJECT_SAMPLE_FACTORS SU0013355 S00019859 Genotype:Neg | Sex:F | Strain:Liver GHRKO SUBJECT_SAMPLE_FACTORS SU0013355 S00019860 Genotype:Neg | Sex:F | Strain:Liver GHRKO SUBJECT_SAMPLE_FACTORS SU0013356 S00019861 Genotype:Pos | Sex:F | Strain:Liver GHRKO SUBJECT_SAMPLE_FACTORS SU0013356 S00019862 Genotype:Pos | Sex:F | Strain:Liver GHRKO SUBJECT_SAMPLE_FACTORS SU0013356 S00019863 Genotype:Pos | Sex:F | Strain:Liver GHRKO SUBJECT_SAMPLE_FACTORS SU0013354 S00019864 Genotype:Pos | Sex:M | Strain:Liver GHRKO SUBJECT_SAMPLE_FACTORS SU0013354 S00019865 Genotype:Pos | Sex:M | Strain:Liver GHRKO SUBJECT_SAMPLE_FACTORS SU0013353 S00019866 Genotype:Neg | Sex:M | Strain:Liver GHRKO SUBJECT_SAMPLE_FACTORS SU0013353 S00019867 Genotype:Neg | Sex:M | Strain:Liver GHRKO SUBJECT_SAMPLE_FACTORS SU0013356 S00019868 Genotype:Pos | Sex:F | Strain:Liver GHRKO SUBJECT_SAMPLE_FACTORS SU0013355 S00019869 Genotype:Neg | Sex:F | Strain:Liver GHRKO SUBJECT_SAMPLE_FACTORS SU0013355 S00019870 Genotype:Neg | Sex:F | Strain:Liver GHRKO SUBJECT_SAMPLE_FACTORS SU0013355 S00019871 Genotype:Neg | Sex:F | Strain:Liver GHRKO SUBJECT_SAMPLE_FACTORS SU0013356 S00019872 Genotype:Pos | Sex:F | Strain:Liver GHRKO SUBJECT_SAMPLE_FACTORS SU0013354 S00019873 Genotype:Pos | Sex:M | Strain:Liver GHRKO SUBJECT_SAMPLE_FACTORS SU0013353 S00019874 Genotype:Neg | Sex:M | Strain:Liver GHRKO SUBJECT_SAMPLE_FACTORS SU0013353 S00019875 Genotype:Neg | Sex:M | Strain:Liver GHRKO SUBJECT_SAMPLE_FACTORS SU0013354 S00019876 Genotype:Pos | Sex:M | Strain:Liver GHRKO SUBJECT_SAMPLE_FACTORS SU0013356 S00019877 Genotype:Pos | Sex:F | Strain:Liver GHRKO SUBJECT_SAMPLE_FACTORS SU0013355 S00019878 Genotype:Neg | Sex:F | Strain:Liver GHRKO SUBJECT_SAMPLE_FACTORS SU0013356 S00019879 Genotype:Pos | Sex:F | Strain:Liver GHRKO SUBJECT_SAMPLE_FACTORS SU0013355 S00019880 Genotype:Neg | Sex:F | Strain:Liver GHRKO SUBJECT_SAMPLE_FACTORS SU0013356 S00019881 Genotype:Pos | Sex:F | Strain:Liver GHRKO SUBJECT_SAMPLE_FACTORS SU0013355 S00019882 Genotype:Neg | Sex:F | Strain:Liver GHRKO SUBJECT_SAMPLE_FACTORS SU0013357 S00019883 Genotype:KO | Sex:M | Strain:PappA SUBJECT_SAMPLE_FACTORS SU0013358 S00019884 Genotype:Het | Sex:F | Strain:PappA SUBJECT_SAMPLE_FACTORS SU0013358 S00019885 Genotype:Het | Sex:F | Strain:PappA SUBJECT_SAMPLE_FACTORS SU0013359 S00019886 Genotype:KO | Sex:F | Strain:PappA SUBJECT_SAMPLE_FACTORS SU0013359 S00019887 Genotype:KO | Sex:F | Strain:PappA SUBJECT_SAMPLE_FACTORS SU0013360 S00019888 Genotype:Het | Sex:M | Strain:PappA SUBJECT_SAMPLE_FACTORS SU0013360 S00019889 Genotype:Het | Sex:M | Strain:PappA SUBJECT_SAMPLE_FACTORS SU0013357 S00019890 Genotype:KO | Sex:M | Strain:PappA SUBJECT_SAMPLE_FACTORS SU0013360 S00019891 Genotype:Het | Sex:M | Strain:PappA SUBJECT_SAMPLE_FACTORS SU0013357 S00019892 Genotype:KO | Sex:M | Strain:PappA SUBJECT_SAMPLE_FACTORS SU0013360 S00019893 Genotype:Het | Sex:M | Strain:PappA SUBJECT_SAMPLE_FACTORS SU0013357 S00019894 Genotype:KO | Sex:M | Strain:PappA SUBJECT_SAMPLE_FACTORS SU0013358 S00019895 Genotype:Het | Sex:F | Strain:PappA SUBJECT_SAMPLE_FACTORS SU0013358 S00019896 Genotype:Het | Sex:F | Strain:PappA SUBJECT_SAMPLE_FACTORS SU0013359 S00019897 Genotype:KO | Sex:F | Strain:PappA SUBJECT_SAMPLE_FACTORS SU0013359 S00019898 Genotype:KO | Sex:F | Strain:PappA SUBJECT_SAMPLE_FACTORS SU0013360 S00019899 Genotype:Het | Sex:M | Strain:PappA SUBJECT_SAMPLE_FACTORS SU0013357 S00019900 Genotype:KO | Sex:M | Strain:PappA SUBJECT_SAMPLE_FACTORS SU0013360 S00019901 Genotype:Het | Sex:M | Strain:PappA SUBJECT_SAMPLE_FACTORS SU0013357 S00019902 Genotype:KO | Sex:M | Strain:PappA SUBJECT_SAMPLE_FACTORS SU0013358 S00019903 Genotype:Het | Sex:F | Strain:PappA SUBJECT_SAMPLE_FACTORS SU0013359 S00019904 Genotype:KO | Sex:F | Strain:PappA SUBJECT_SAMPLE_FACTORS SU0013358 S00019905 Genotype:Het | Sex:F | Strain:PappA SUBJECT_SAMPLE_FACTORS SU0013359 S00019906 Genotype:KO | Sex:F | Strain:PappA SUBJECT_SAMPLE_FACTORS SU0013358 S00019907 Genotype:Het | Sex:F | Strain:PappA SUBJECT_SAMPLE_FACTORS SU0013359 S00019908 Genotype:KO | Sex:F | Strain:PappA SUBJECT_SAMPLE_FACTORS SU0013358 S00019909 Genotype:Het | Sex:F | Strain:PappA SUBJECT_SAMPLE_FACTORS SU0013359 S00019910 Genotype:KO | Sex:F | Strain:PappA SUBJECT_SAMPLE_FACTORS SU9999996 S00020157 Genotype:Pooled plasma | Sex:Pooled plasma | Strain:Pooled plasma #COLLECTION CO:COLLECTION_SUMMARY - #TREATMENT TR:TREATMENT_SUMMARY - #SAMPLEPREP SP:SAMPLEPREP_SUMMARY - SP:SAMPLEPREP_PROTOCOL_FILENAME A003 - Untargeted Metabolomics.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent CH:COLUMN_NAME Waters Acquity HSS T3 (50 x 2.1mm, 1.8um) #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE A003 - Untargeted Metabolomics.pdf #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Agilent 6530 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area normalized MS_METABOLITE_DATA_START Samples S00019799 S00019800 S00019801 S00019802 S00019803 S00019804 S00019805 S00019806 S00019807 S00019808 S00019809 S00019810 S00019811 S00019812 S00019813 S00019814 S00019815 S00019816 S00019817 S00019818 S00019819 S00019820 S00019821 S00019822 S00019823 S00019824 S00019825 S00019826 S00019827 S00019828 S00019829 S00019830 S00019831 S00019832 S00019833 S00019834 S00019835 S00019836 S00019837 S00019838 S00019839 S00019840 S00019841 S00019842 S00019843 S00019844 S00019845 S00019846 S00019847 S00019848 S00019849 S00019850 S00019851 S00019852 S00019853 S00019854 S00019855 S00019856 S00019857 S00019858 S00019859 S00019860 S00019861 S00019862 S00019863 S00019864 S00019865 S00019866 S00019867 S00019868 S00019869 S00019870 S00019871 S00019872 S00019873 S00019874 S00019875 S00019876 S00019877 S00019878 S00019879 S00019880 S00019881 S00019882 S00019883 S00019884 S00019885 S00019886 S00019887 S00019888 S00019889 S00019890 S00019891 S00019892 S00019893 S00019894 S00019895 S00019896 S00019897 S00019898 S00019899 S00019900 S00019901 S00019902 S00019903 S00019904 S00019905 S00019906 S00019907 S00019908 S00019909 S00019910 Factors Genotype:Normal | Sex:F | Strain:Snell Genotype:Dwarf | Sex:F | Strain:Snell Genotype:Normal | Sex:F | Strain:Snell Genotype:Dwarf | Sex:F | Strain:Snell Genotype:Normal | Sex:F | Strain:Snell Genotype:Dwarf | Sex:F | Strain:Snell Genotype:Normal | Sex:F | Strain:Snell Genotype:Dwarf | Sex:F | Strain:Snell Genotype:Normal | Sex:F | Strain:Snell Genotype:Dwarf | Sex:F | Strain:Snell Genotype:Normal | Sex:F | Strain:Snell Genotype:Dwarf | Sex:F | Strain:Snell Genotype:Normal | Sex:M | Strain:Snell Genotype:Dwarf | Sex:M | Strain:Snell Genotype:Normal | Sex:M | Strain:Snell Genotype:Dwarf | Sex:M | Strain:Snell Genotype:Normal | Sex:F | Strain:Snell Genotype:Dwarf | Sex:F | Strain:Snell Genotype:Normal | Sex:F | Strain:Snell Genotype:Dwarf | Sex:F | Strain:Snell Genotype:Normal | Sex:M | Strain:Snell Genotype:Dwarf | Sex:M | Strain:Snell Genotype:Normal | Sex:M | Strain:Snell Genotype:Dwarf | Sex:M | Strain:Snell Genotype:Normal | Sex:M | Strain:Snell Genotype:Dwarf | Sex:M | Strain:Snell Genotype:Normal | Sex:M | Strain:Snell Genotype:Dwarf | Sex:M | Strain:Snell Genotype:WT | Sex:F | Strain:GHRKO Global Genotype:KO | Sex:M | Strain:GHRKO Global Genotype:KO | Sex:F | Strain:GHRKO Global Genotype:KO | Sex:F | Strain:GHRKO Global Genotype:WT | Sex:F | Strain:GHRKO Global Genotype:KO | Sex:M | Strain:GHRKO Global Genotype:WT | Sex:M | Strain:GHRKO Global Genotype:WT | Sex:M | Strain:GHRKO Global Genotype:WT | Sex:F | Strain:GHRKO Global Genotype:KO | Sex:F | Strain:GHRKO Global Genotype:WT | Sex:F | Strain:GHRKO Global Genotype:KO | Sex:F | Strain:GHRKO Global Genotype:KO | Sex:M | Strain:GHRKO Global Genotype:KO | Sex:M | Strain:GHRKO Global Genotype:WT | Sex:M | Strain:GHRKO Global Genotype:WT | Sex:M | Strain:GHRKO Global Genotype:KO | Sex:M | Strain:GHRKO Global Genotype:KO | Sex:F | Strain:GHRKO Global Genotype:WT | Sex:F | Strain:GHRKO Global Genotype:KO | Sex:F | Strain:GHRKO Global Genotype:KO | Sex:M | Strain:GHRKO Global Genotype:WT | Sex:M | Strain:GHRKO Global Genotype:WT | Sex:F | Strain:GHRKO Global Genotype:KO | Sex:F | Strain:GHRKO Global Genotype:WT | Sex:F | Strain:GHRKO Global Genotype:KO | Sex:F | Strain:GHRKO Global Genotype:WT | Sex:M | Strain:GHRKO Global Genotype:WT | Sex:F | Strain:GHRKO Global Genotype:Neg | Sex:M | Strain:Liver GHRKO Genotype:Neg | Sex:M | Strain:Liver GHRKO Genotype:Pos | Sex:M | Strain:Liver GHRKO Genotype:Pos | Sex:M | Strain:Liver GHRKO Genotype:Neg | Sex:F | Strain:Liver GHRKO Genotype:Neg | Sex:F | Strain:Liver GHRKO Genotype:Pos | Sex:F | Strain:Liver GHRKO Genotype:Pos | Sex:F | Strain:Liver GHRKO Genotype:Pos | Sex:F | Strain:Liver GHRKO Genotype:Pos | Sex:M | Strain:Liver GHRKO Genotype:Pos | Sex:M | Strain:Liver GHRKO Genotype:Neg | Sex:M | Strain:Liver GHRKO Genotype:Neg | Sex:M | Strain:Liver GHRKO Genotype:Pos | Sex:F | Strain:Liver GHRKO Genotype:Neg | Sex:F | Strain:Liver GHRKO Genotype:Neg | Sex:F | Strain:Liver GHRKO Genotype:Neg | Sex:F | Strain:Liver GHRKO Genotype:Pos | Sex:F | Strain:Liver GHRKO Genotype:Pos | Sex:M | Strain:Liver GHRKO Genotype:Neg | Sex:M | Strain:Liver GHRKO Genotype:Neg | Sex:M | Strain:Liver GHRKO Genotype:Pos | Sex:M | Strain:Liver GHRKO Genotype:Pos | Sex:F | Strain:Liver GHRKO Genotype:Neg | Sex:F | Strain:Liver GHRKO Genotype:Pos | Sex:F | Strain:Liver GHRKO Genotype:Neg | Sex:F | Strain:Liver GHRKO Genotype:Pos | Sex:F | Strain:Liver GHRKO Genotype:Neg | Sex:F | Strain:Liver GHRKO Genotype:KO | Sex:M | Strain:PappA Genotype:Het | Sex:F | Strain:PappA Genotype:Het | Sex:F | Strain:PappA Genotype:KO | Sex:F | Strain:PappA Genotype:KO | Sex:F | Strain:PappA Genotype:Het | Sex:M | Strain:PappA Genotype:Het | Sex:M | Strain:PappA Genotype:KO | Sex:M | Strain:PappA Genotype:Het | Sex:M | Strain:PappA Genotype:KO | Sex:M | Strain:PappA Genotype:Het | Sex:M | Strain:PappA Genotype:KO | Sex:M | Strain:PappA Genotype:Het | Sex:F | Strain:PappA Genotype:Het | Sex:F | Strain:PappA Genotype:KO | Sex:F | Strain:PappA Genotype:KO | Sex:F | Strain:PappA Genotype:Het | Sex:M | Strain:PappA Genotype:KO | Sex:M | Strain:PappA Genotype:Het | Sex:M | Strain:PappA Genotype:KO | Sex:M | Strain:PappA Genotype:Het | Sex:F | Strain:PappA Genotype:KO | Sex:F | Strain:PappA Genotype:Het | Sex:F | Strain:PappA Genotype:KO | Sex:F | Strain:PappA Genotype:Het | Sex:F | Strain:PappA Genotype:KO | Sex:F | Strain:PappA Genotype:Het | Sex:F | Strain:PappA Genotype:KO | Sex:F | Strain:PappA 1-METHYLADENOSINE (M+H)+ 29562 25353 21569 22525 3635 22690 57725 14333 15759 33471 24183 21478 26250 31292 5704 21975 16819 17443 24924 16038 7905 25448 16129 31993 26753 10799 21924 27002 18332 34371 16474 23840 45338 18055 15833 24883 28772 31541 28453 214552 26975 35906 26210 17880 17426 15271 28701 29979 22984 17016 30111 40471 23459 27152 17711 25460 15310 19253 26509 13377 27221 22795 21456 22735 18166 40059 46339 25803 56106 1-METHYLNICOTINAMIDE M+ 16280 50890 8803 22776 15619 30420 9888 26852 18183 14890 10557 25445 42907 42318 6836 29490 12214 45069 15733 27395 9548 29590 6713 28026 6998 63501 7030 40102 20987 21044 7467 6400 24282 13638 6811 10906 25934 9695 12703 11457 16236 17118 11629 8838 16866 19049 18745 10685 14396 9111 37169 29411 14850 14433 9124 13119 4803 6200 7792 22930 19367 13739 9685 11302 12285 6600 10723 7078 18034 12601 15968 22892 15413 12675 103486 8109 22653 16965 21012 6323 18437 7931 9892 11674 20571 20615 16054 14945 9391 21541 25136 11388 14055 15155 14961 29289 18846 19608 13555 10891 8632 8396 8081 21177 36907 26557 18719 26119 31268 14122 39110 11-DEOXYCORTICOSTERONE (M+H)+ 6893 3364 6325 1072 12380 2369 53412 1613 7557 23237 3964 25905 47870 4449 15152 59983 10410 4322 27077 29456 20510 6088 3761 4548 29493 6551 9609 28858 3432 5433 3301 5706 6268 12035 6701 4889 4576 2154 16:0 LYSO PC (M+NA)+ 1048599 1251168 1147200 1220320 926930 1264572 1007533 592098 919655 1032946 839310 1077001 1180085 981932 974717 1052240 891210 1158362 1018602 904265 1180663 1202933 1065685 1157852 1055766 1069462 1048084 1114258 1223908 1438217 1164099 975750 1254985 1141515 1187098 1142992 1466611 1158254 1299635 1467957 1586374 1205653 1261178 1560339 1362551 1338584 1130022 1135366 1170632 1277188 1166238 1153286 1053738 1578483 1371383 1064929 1349590 1346272 1157728 1136216 1194804 1022399 1252909 1304224 783132 1075406 1206937 1269513 1306039 968821 971386 1014352 1098245 747421 1099870 1082249 1067818 1178259 1400439 926971 1049547 957059 992564 1119984 941979 1123614 1078273 931602 932862 1050146 885546 1135904 990115 882562 808822 879140 1134017 975796 826202 953314 1038612 930154 900922 1163950 1053533 1192745 994324 975462 967300 955455 972835 1098091 18:0 LYSO-PE (M+H)+ 10164 8703 3517 10788 4256 12836 3348 8242 4827 10006 13802 10362 6094 10331 5081 15346 6338 8753 15054 9009 17001 14473 12716 6717 14171 17743 24534 15160 5388 4521 16614 17479 14824 15866 5046 9041 21595 23788 19959 11610 11689 13744 7898 14909 21581 8635 18718 16101 9130 21527 13221 23829 20676 21199 7832 12471 8457 10233 4952 31354 27101 17512 7686 14073 1787 23675 17064 24871 33892 9764 8507 10830 13959 30483 27027 12165 17410 12167 21640 15633 12998 20909 16494 4635 12953 30406 20814 12378 3951 5405 20927 4626 8549 18097 20912 40152 35020 23530 36972 2'-DEOXYGUANOSINE (M+H)+ 8827 11561 17743 2355 6290 12015 9736 15947 7246 7046 73207 12884 22358 46972 20240 6902 3728 16287 13290 13634 8267 14054 37440 25751 19168 11256 13181 7485 24036 8586 11696 1797 7675 10622 4369 3846 2730 6011 4526 3292 10602 6625 11073 6908 6557 13649 15973 7819 17993 6031 6539 11178 1342 5883 15285 3771 25961 19349 25562 11202 4416 7341 8615 18722 19361 28431 49749 16065 6849 8698 17455 30871 14075 20362 17059 23437 13079 1563 2560 2430 6929 3133 1975 11522 6376 2391 3800 1323 1094 14278 8011 7376 5382 7189 20:0 LYSO PC (M+NA)+ 23147 25380 23423 26363 30338 17037 25720 11535 35061 19995 10139 30920 61627 40474 37118 34815 34767 47181 53244 18877 46313 31786 27358 34052 27193 32834 27135 29704 18393 34502 38969 35593 31912 26135 35400 40030 34189 45751 32049 39932 15750 31275 32980 46612 20329 49572 25765 42338 20362 24625 27342 25041 75222 23032 18557 10458 11010 42277 45416 20756 22186 20292 49136 20648 20288 19169 32385 41505 43015 37891 49916 24802 29427 28892 28822 16096 23432 52962 48243 29224 39780 40040 37601 53357 3-HYDROXYBENZALDEHYDE (M+H)+[-H2O] 42470 52207 20180 55084 30948 53621 11905 10977 21096 31273 9918 64130 109474 31890 16902 43569 18346 70247 19256 44726 14417 19077 13283 31984 42834 7336 11425 50867 34683 22076 27534 14857 13180 8372 24240 34302 20407 10135 22870 26102 22259 10037 29863 42291 16862 42256 25235 24089 29187 31180 38019 24941 10649 19747 9118 18743 42590 32033 10796 16429 22707 13824 22889 13421 21331 9691 13026 27668 37107 18153 26249 30351 29989 139486 7689 24156 38230 11193 35227 23507 25088 19476 8055 23735 26476 29241 18488 11915 82023 16281 12522 6706 25084 5733 15568 23327 28595 9838 13011 15014 20419 35954 18466 12607 22418 17206 24703 44256 4-PYRIDOXIC ACID (M+H)+ 9590 42672 8255 28952 23409 37604 14823 11407 24359 36344 34360 30645 7221 23155 16612 46159 11346 28603 12672 24131 10358 25450 5054 42034 1822 28541 11560 1308 19446 11048 5537 2024 15484 17549 12403 22166 26726 16767 14310 14613 14490 34346 16378 20353 5672 12879 8990 14693 9452 25735 5795 16382 10842 16828 5873 19331 11607 17472 25843 14014 10181 23928 34414 6377 25532 26181 7180 24537 6426 19421 14357 12262 15665 13645 14036 10696 9608 6692 12621 14845 11786 4535 6963 9605 3808 10073 4092 10391 3306 13442 9128 18617 12573 13488 33052 5-AMINOPENTANOIC ACID (M+H)+ 1183446 311157 994860 977151 727924 867145 1121622 419666 1721602 302242 985108 1183769 1463835 881995 855627 311159 796554 1258915 1566288 1038240 1079082 258564 1108400 1035222 705871 710538 586035 1000106 521251 510313 507310 342185 357235 706889 910048 1065478 905349 433455 366877 424054 281299 846323 708958 906257 217115 439607 516360 626584 112651 785728 1004173 711789 1184219 599262 615853 645959 654134 276562 971796 465380 678675 434856 730303 627006 874679 576411 536865 2024722 496399 614873 432122 582096 552821 403960 601926 438674 679756 448412 442963 715702 772130 982460 545442 551158 673951 341090 1087584 736883 716007 1570841 682333 312148 1374205 592793 467839 1165068 948295 628148 534294 601181 352949 553548 762373 1261863 1356484 261786 1216386 504172 683847 567620 492493 504277 5-HYDROXYTRYPTOPHAN (M+H)+ 73316 124237 50023 109770 164130 25917 69834 61250 69796 140328 87075 59170 75951 91498 27091 51474 43534 108934 28701 39429 47445 21750 62073 44709 23774 32137 28276 62858 26085 41372 46438 73869 55227 25384 47848 57973 52677 31741 78907 106704 44251 47896 30164 98229 71674 77280 100243 45183 70846 86640 77502 105523 87300 29856 107960 56303 71341 71022 67473 85982 60963 65757 170518 32805 133420 105989 77080 28672 32722 66794 39746 97023 46193 125159 67157 124709 243489 161727 107725 127844 ADENOSINE 5'-MONOPHOSPHATE (M+H)+ 8525 41082 42119 18322 37014 34125 12747 53535 11781 19589 226565 21229 45310 25417 199414 14031 260515 51202 12822 23820 27554 68027 18865 20325 18019 38901 68297 26829 16020 43354 69701 109371 32202 20507 16844 13407 25991 47539 22666 13902 34380 24359 42599 18801 27688 43653 28305 17291 18074 29668 13039 37041 13346 17024 14641 13977 17271 125537 16996 70380 13737 18704 67799 449089 78509 21722 22466 33597 24796 134283 116614 19149 345031 30549 28297 24982 30716 67815 5348 33658 32669 49246 33377 22668 21781 41610 17748 39476 14594 15390 7500 11682 31547 32925 18673 19335 15705 25828 19735 14165 19720 44077 25036 59659 49123 64318 19127 22130 13788 25573 AZELAIC ACID (M+H)+[-H2O] 5196 10965 11179 14029 13434 7818 8877 5237 8407 17446 30143 23976 18862 16540 12285 12227 18391 16925 9916 24978 9041 11463 7507 13109 6331 17175 17033 15300 9022 16562 12013 28221 8752 17018 14670 9785 11110 19543 10919 15038 15116 11030 13199 8583 14833 29084 14138 22970 13751 6959 13477 16269 10916 9120 6405 13105 8610 32386 8983 10519 8827 11736 9571 9432 27098 9662 9852 7977 29154 14075 25987 9535 10956 20093 13684 16747 11228 17781 11884 8041 12011 13541 11080 14176 12660 10207 13466 13638 12813 11721 11405 13745 12804 11646 7778 6981 13670 13054 14170 9468 10528 6311 9162 8849 11986 21565 17484 15123 11459 12922 10012 12247 AZELAIC ACID (M+NA)+ 50994 109205 92443 137053 110176 70597 71295 40300 73517 143649 232387 216557 153118 201358 96569 123053 159823 174450 96343 194491 80580 132193 89470 160660 72803 176293 137948 152207 75583 145245 103170 212005 94398 157753 128264 90711 96865 205241 102560 123766 185576 125495 115132 128694 123088 248317 118535 234240 140326 84943 121270 140997 97636 102584 87134 98368 96809 273418 105126 102967 100308 130912 105403 79754 200453 89285 85417 80640 204305 109193 248763 96741 116365 155725 117920 248272 102232 194782 115604 66883 129771 105447 104749 125725 106898 91586 106034 101299 121700 109284 128263 120108 104251 111492 86324 82173 123555 90932 99667 91943 100715 89151 88765 98467 124064 207045 164094 113896 95072 109610 79067 130547 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ 15292 11545 13676 11481 12507 11831 15065 5732 15132 7449 5421 35704 17551 29135 17436 12186 19332 18783 20463 16003 19354 15827 20453 18008 17374 31773 7181 12288 28902 17387 8823 18605 14831 14503 46393 26837 35157 37430 16751 19993 20044 25263 16704 20352 24633 18141 27565 45463 21754 16958 19529 18184 10667 17206 35711 14578 18826 3657 18934 17406 34301 27544 34874 32371 13193 10388 14760 23317 12548 21499 7344 31250 35564 7447 15323 13878 28288 18231 9901 18018 39507 33096 15742 21486 31339 19435 10733 28863 27985 27485 13858 29143 20111 27287 23939 17285 11577 15403 13736 22368 14580 10204 16097 22237 15412 8540 24582 24658 24427 27282 13758 15313 BUTYRYLCARNITINE (*) (M+H)+ 1287674 1375891 1446696 466962 1988209 337163 3011307 253994 1110280 787618 1967861 712956 1078567 923523 1757172 567637 2125039 438251 1123945 443429 552357 502136 913230 757870 1301470 849119 1361992 746765 904782 1574734 4079522 2941502 3712578 938330 20100000 1284951 2211604 1523714 4380391 4575737 2698662 1620725 1939212 1768228 2288506 5069635 16100000 4370193 3457074 1537003 11500000 18000000 2450227 1016027 715810 3247029 581488 2159130 1964354 15000000 1062027 964168 1370911 1852700 2300213 1730757 4207461 574681 1441076 2495665 2634288 4694844 2253849 2239571 2666115 2368572 1349763 2927716 3729932 420009 4370508 1276874 4346199 1393732 1437137 5425938 1143191 1827891 1078806 1211729 1257813 3801149 2521832 3955016 1634607 1662313 777916 2062295 1585600 1919802 1555939 1166166 1401594 2180705 675453 1576929 1300563 1104091 1750983 2194424 2183779 2353534 CARNITINE (M+H)+ 879443 1009776 739303 885061 543993 931019 3210649 690220 1942167 358458 649356 582224 691078 3530678 557669 273911 1497177 2143578 2302888 376269 1287545 900128 1524692 711867 793891 510155 562493 354866 1983546 608512 644726 326102 1470798 1049632 636947 1499292 3097278 585818 1505249 532802 1020359 279850 451426 3916001 272646 466240 386259 571033 182133 4465926 681276 508273 558875 1134950 2003437 498323 739246 693312 1263879 1830775 1541759 744984 1320190 1207911 245984 1636742 1744831 1618466 449289 560194 952023 657147 1337048 190199 1799416 560089 1296515 1654489 1664247 648062 266647 412147 1018609 1064566 814035 1794998 648101 593965 1378848 2151163 1501971 569890 1315443 375351 392730 3384374 814120 522553 1003847 526150 527977 2298512 1651424 923002 862741 1051262 2320962 359231 500863 1357026 798357 1205385 CHOLESTEROL (M+H)+[-H2O] 612637 769041 565712 719007 521955 638312 555145 557400 550943 839093 1066944 720768 425989 641291 429602 781482 477558 683980 514929 642559 436383 634588 537143 631049 532341 718291 530874 531041 438771 493076 392332 540094 505353 528974 415078 337686 472119 296390 553073 385491 439132 422451 322013 421919 448606 366029 411407 288925 404904 599685 439829 442802 425078 510856 355439 380682 380507 844916 400097 442285 396089 425402 308136 449958 693599 574181 406702 495697 640156 366927 554976 392922 386275 342696 495230 410673 570595 424325 552178 457208 371989 345335 416028 606826 428401 546381 193282 404924 511194 400753 439829 469945 464755 431231 406688 413880 416795 419117 385923 519057 448288 411827 606689 492920 534291 671976 490867 519340 283830 307826 333601 334064 CHOLIC ACID (2M+H)+ 2348 4259 2167 6401 2561 22147 12410 7654 76385 4564 3032 289989 423099 66232 4321 35546 2252 4880 7050 246454 165366 7821 1757 35543 1633 7036 2961426 671049 6702 101888 6980091 3315425 1978786 4859620 26552 92830 29355 7083 512852 32804 16800000 26200000 200047 219590 840204 13381 2623 1422919 1522907 13983 3950440 3802393 14654 190189 155349 17586 3837 CHOLIC ACID (2M+NA)+ 20801 3641 4667 26048 24842 1522 3416 129971 18898 79776 3506 239718 198922 331170 17340 5953 59326 3665 51544 3706 857068 3573 1752809 5404 8965 951228 62227 222850 61556 116061 61413 255500 5802 1640742 2354911 75564 5229 24400 4673 16591 282983 17810 126277 5210 6624805 6847 1672485 41219 397557 15900000 6525343 5227826 15080 11200000 118124 264202 90618 35354 927746 30808 2147 246557 3686 29900000 40500000 635836 662497 2317250 3298 405777 67720 4916581 2836 3853119 96229 6839 3912 8917 1534 2476 11200000 10100000 4658 63492 2641789 781586 557991 3104 67739 CHOLINE M+ 30294 16305 32688 10299 27950 9728 26747 4021 29233 5655 13877 11878 28475 15226 23072 4543 20248 18960 33453 14096 20077 8138 18957 9311 21012 17248 19197 15230 16423 12825 8385 5584 12773 12664 18036 16072 16294 12935 11378 6829 17164 15098 29586 25559 11532 13680 16311 14394 8088 21679 23921 14581 18194 2981 17419 14268 17354 16321 38348 12311 22584 13935 8599 31431 33929 20808 14840 32247 10063 18358 18349 18994 16789 21057 12268 11589 13040 12506 11611 19310 29131 23775 14441 19638 30394 17634 18058 16640 30854 32766 16865 15934 24056 25188 11857 13035 12260 13872 18678 11924 20561 15731 30302 21000 28888 10256 13002 24325 23183 21324 19452 25654 CITRIC ACID (M+NA)+ 205694 137227 211308 210503 176198 276996 206488 169457 207459 121161 293174 655176 153694 166499 136531 423912 239293 180521 231013 361603 272193 356286 201029 260972 111173 363880 241081 346231 136110 297692 321243 173797 233148 271470 221294 208157 65569 400327 233855 224772 357537 281198 557352 225067 260166 143251 175891 144761 174081 280081 422876 343992 290706 281864 147229 354784 310787 188994 407391 152548 252651 89935 273069 341512 329724 200910 343805 124294 97599 208144 82242 345293 430784 271230 516378 361468 267682 271573 69326 292694 189713 237344 328326 254847 202109 258088 353894 295274 261396 318184 251208 183018 258584 226179 221025 261393 181433 344320 386939 397057 292401 276882 280325 253731 269775 242439 460663 274941 433210 CREATINE (M+H)+ 565224 360355 935112 362595 771553 287651 1107385 762495 360565 919296 402812 750272 331514 448108 477095 854206 426143 724636 290004 710206 362173 819673 410193 746209 193715 940539 561822 478822 980682 1135182 475445 672409 998545 556859 497980 752544 538382 554263 286442 536534 986448 307671 571073 742542 513398 524777 1060930 753661 688071 683867 291399 837574 847274 1152024 986018 852601 828398 717530 562513 611513 922848 806535 857461 1066306 900501 694143 443199 699121 827627 661690 1693458 561871 774620 971796 1000452 686878 1002085 917935 782882 647114 643579 157698 650426 442896 577045 284955 575098 340585 426545 231328 267253 268834 251151 185415 294582 301425 203730 96663 381268 298196 316802 214416 222771 258468 34715 542898 635179 455721 531895 DEOXYURIDINE (M+NA)+ 13749 7479 4929 7057 5642 12949 10349 12547 19977 2438 4832 16374 7371 25274 44640 31838 37795 24381 78243 38452 20606 39860 21389 42839 8104 9378 84374 48116 95741 50585 78639 80242 42024 64667 78189 43794 42374 74075 23607 35917 21069 124006 80177 40214 40413 53011 63481 43533 46289 74658 35201 96573 42316 44801 52368 40671 55838 68720 24605 30370 53337 60324 38625 57197 73861 53046 78773 21797 71753 62186 66568 65074 89714 46406 40548 49238 23204 15196 5525 22281 DIPALMITOYL-GLYCEROL (M+H)+[-H2O] 3070 827 1517 1467 4201 52285 1720 3237 1339 1590 2024 1485 13726 1009 1505 3494 1958 1144 1130 777 1558 1501 3002 5400 24217 1239 1012 35837 1492 26904 1500 1912 5038 2380 1316 1826 2589 2033 1182 1372 1045 1004 1294 2678 1415 8301 6664 2375 DIPALMITOYL-GLYCEROL (M+NA)+ 7150 6603 3768 5709 4586 6889 4112 10824 4438 9109 12983 7223 4891 5342 5921 6854 5482 3306 1822 4972 2578 4314 5168 3886 4054 6652 3255 4523 5177 10387 30132 256027 4465 8479 3902 4371 6485 9200 9370 14102 11115 8088 14999 4072 6271 13023 7515 59098 7949 8439 13871 19174 9603 16886 3097 10307 4707 7568 9183 3492 11908 8295 24052 6760 100624 4183 3741 6622 5039 7259 9722 148720 5342 104305 6521 7454 7618 10112 12730 3900 2707 17705 12376 6044 9207 4773 3915 4044 12505 4376 5719 9572 4211 8652 4107 4824 14319 7239 5874 7235 4555 8390 9274 7713 8772 35378 27628 11134 3686 4093 4910 2247 ELAIDIC ACID (M+H)+ 42746 28839 40289 49426 34856 39572 42868 15612 45469 34179 24123 46151 50080 51523 53814 53625 58478 54328 35085 52208 54482 55308 40554 48007 34984 41623 54696 55076 50554 81318 60368 53649 53964 43248 56947 70791 49234 83169 69749 61537 67891 64869 67063 65708 82335 46271 38332 60666 43511 92168 52310 42266 59515 50150 63278 46111 84114 81816 89225 81298 106623 68357 45223 71536 51662 47449 34734 107241 72687 63507 41255 63233 55098 71663 48771 48090 53702 53927 54327 62467 60678 55196 44416 52942 64356 48684 56766 72210 49742 90877 45655 58346 68187 51379 57777 65037 73018 44377 57040 53645 64332 67198 84539 53077 62108 58913 50471 63065 EPIBRASSINOLIDE [ISTD] (M+NA)+ 3350750 3723476 4055061 4138389 4056747 3979743 3359115 1806984 3616869 3009611 3368206 3573370 3591247 3988175 3095732 3618609 3541895 2607832 3696171 3399559 3753278 3513275 3171140 3634600 3626812 3939320 3073481 4107499 3659179 3876210 3811780 975540 3768377 2878083 3272807 3316327 3908453 2090593 3770469 3777471 4188552 2355935 3894526 2558143 4404881 3217241 3217246 1255423 1498951 3846751 4083066 3389428 3533063 3960014 3878350 3757860 3555260 2427038 3827643 2946396 2844693 3959429 2579185 3248626 603746 3830726 3698706 3758327 2993390 2871061 2938017 994140 2605358 307495 2920174 4173843 3850340 4068639 3996960 3788038 2088891 616415 3001854 4035395 4113241 4131212 3143003 3477515 3884322 3717205 3991249 3696001 4437783 3646800 2687534 3452756 4302675 4552280 4700208 4649352 3910631 3880688 4618688 4476950 4337860 3680466 4308732 3710226 3797697 3294450 3973185 4206020 EPINEPHRINE (M+H)+ 34164 13199 39117 6597 34147 5012 39584 37534 6589 62334 12268 6103 16909 49002 4354 42244 6449 30523 5346 32056 8040 10874 9625 16954 7142 14953 34060 24647 15957 16759 6545 14125 12728 34503 44683 20813 59920 30966 21272 3360 18635 14903 24117 19049 28039 4349 24466 39180 27509 15961 26363 17783 18044 14050 31473 19773 7459 15214 9736 42797 26616 5754 19616 21936 23906 49516 19051 24780 13767 16207 7500 11696 12825 39079 46559 15158 15346 46634 38240 13153 30284 8260 20099 14721 23331 3099 18114 13520 38199 19564 37818 9196 14012 14227 60578 90711 99133 GLUCOSE (2M+NA)+ 5465 4679 1755 4060 1844 6011 2054 5037 1969 2198 4886 2469 2080 2982 6291 5757 8045 2114 6020 1614 2376 1628 4137 3630 1485 4822 3467 6249 7316 3768 3806 1642 4602 5260 1639 3511 2484 1884 4519 2873 2021 5811 2436 7906 3239 4705 3897 5433 5306 3751 1965 3965 3071 8096 5029 4691 4383 3158 4499 4889 3546 7382 6693 5474 5478 4923 3014 3365 2290 4001 4398 3320 3510 6360 4669 3104 4899 2528 2232 4125 1968 2685 3487 2265 3678 4024 6823 4272 2855 2281 4129 1915 4107 4066 5325 4147 GLUCOSE (M+NA)+ 1834381 547198 1251390 705001 1316400 860785 2056418 432560 1421123 55960 279221 613501 1498490 721221 1237830 777626 917604 862757 1898479 431508 1422142 64769 2305273 804238 1654693 556573 943306 633309 1062671 899582 555532 335666 1268834 1114234 1857879 2041510 1136385 729835 1020366 415559 684144 457465 1565212 1425265 498102 1253144 922430 652536 436922 1510412 995012 785419 1636019 1006041 2139778 928403 1191974 1193679 1818386 1303574 1519557 1039025 1597660 99619 806870 1364697 2223603 1821207 1132105 1131683 866383 1013461 1267645 807434 1160973 1344402 1496804 2104886 1306972 257922 1392711 219979 1064913 1022816 745097 1340764 1504025 900211 917693 1813546 1504542 1053953 1390897 774886 945704 1559398 726154 954293 1323295 682812 1317841 1412269 1529701 142763 1300611 649834 1081434 674763 1260702 1393986 1450130 1109897 GLUTATHIONE OXIDIZED (M+H)+ 6548 6008 12284 4097 7814 4865 4685 6647 29938 2149 12127 3917 122506 1819 75181 5385 13512 8200 7871 6676 7979 5958 13109 4032 43883 11953 15734 12898 6063 15096 20279 19020 24043 27294 15372 52577 14028 9093 16019 41338 25637 36119 26859 30249 26124 145354 36970 29806 12917 25292 11481 22378 38265 16205 24557 147915 6212 28104 75091 28025 113677 23994 162543 23136 14570 9487 13911 20967 76951 121842 49226 222232 25738 23185 34279 10691 23766 4923 143537 69974 69624 14124 18592 16158 47630 44451 8767 26454 18279 4676 21270 6358 117568 11078 9093 12894 13990 10733 21509 16443 21297 22149 10988 32339 23394 9307 72104 15490 6913 17225 GLYCOCHOLIC ACID (M+H)+ 2867 1915 1075 4580 2476 1806 147905 1948 172764 12489 12704 173116 16760 6698 2011 20533 155808 100540 62206 656788 3269 6665 33482 46776 122381 74849 858959 8934 2309 752155 1673635 256881 2418 6181 41495 2818 3495 3739 27792 2918 5701 9851 6234 1718 39780 9348 GLYCOCHOLIC ACID (M+NA)+ 9326 6005 29945 14181 648238 746916 44843 38653 834451 62164 23428 5976 67350 726397 511145 288559 1446607 13546 10575 24220 112546 198537 585772 399059 1869197 23482 5913 2344152 2642172 1149853 7405 24485 164073 8972 6975 4743 9841 121371 8128 16755 36166 32148 19555 7774 176709 25528 GUANINE (M+H)+ 64759 25257 5378 53728 7523 7600 8200 24244 38044 5486 3403 2713 73166 14749 24655 50498 4604 7359 8414 5513 2536 15665 8235 12729 30038 46754 25686 8394 14319 13055 22866 1911 13913 49667 4964 2140 27168 2848 3016 2611 6330 17839 1632 19911 11247 14667 9663 55762 13525 25116 11174 68272 21010 14970 29675 1760 3791 3521 27795 4137 24146 30682 4351 55013 43145 2300 20988 21202 20942 1660 41690 1878 1571 1492 2346 21862 22362 29549 2530 18963 2870 21395 29979 52939 34053 3322 37273 9046 46278 3142 33712 33165 57117 24401 32603 56497 23440 60838 7703 1863 50207 6377 20992 2042 18812 7613 5057 7838 50225 HEXANOYLCARNITINE (*) M+ 301233 175297 504604 221905 430177 166076 391657 30838 200614 103151 146756 204225 327961 168463 320136 133720 219349 236863 421857 224489 222915 279476 265418 392396 182012 215427 238764 242904 292867 208863 318449 424270 537441 312249 1310704 229705 235434 675647 519920 1418179 482167 286698 1024557 399878 746763 781735 4816977 1087080 1288809 557216 930542 804941 298067 608775 260688 294619 408495 326242 724640 972984 367847 609055 529824 861593 265492 438259 588884 385152 398626 360468 275802 385803 466692 269798 484354 768544 483331 859039 306882 297432 662579 323949 678467 465551 538697 384606 367731 586902 586336 338756 670619 610117 315335 709426 326764 546086 403896 440674 608888 461730 489471 287644 436486 573485 374840 693622 439912 577980 414356 744133 410716 838290 ISOLEUCINE (M+H)+ 10400000 13000000 9199658 14500000 17400000 12100000 15900000 1477765 14500000 10500000 6078208 7294872 12700000 6503742 12900000 12200000 12000000 7334347 18500000 6567366 7443243 10600000 8410322 12800000 7404640 8421082 14500000 8483733 8449014 6593707 4946282 10900000 7207752 6283403 7199216 15900000 14200000 14300000 15400000 6429437 11700000 14600000 10900000 7616071 13000000 15700000 12800000 11400000 13100000 11100000 18600000 7972068 8592300 9129508 8325485 6553227 13700000 8991636 12600000 9630151 17700000 16200000 15400000 8597368 14800000 9915265 10700000 8097752 6403718 7722691 8828981 11400000 14700000 17000000 7595364 9618469 13300000 11000000 6189379 13400000 10400000 12400000 12100000 9256864 9670883 6936933 14500000 14200000 10700000 8222199 9044787 7047685 10800000 11700000 7067306 14400000 11800000 12700000 16600000 6440520 12300000 14700000 10900000 8495153 7378199 8095307 9281202 11400000 13300000 10300000 8630261 20000000 ISOVALERYLCARNITINE (*) (M+H)+ 293738 239420 389637 144579 391328 141988 302743 22767 184638 57986 310185 145472 308793 125288 207593 98714 196738 111016 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124407 63991 83458 72278 112095 44110 95521 63178 44544 68028 63807 64996 125639 64616 109846 165975 121979 84718 48116 71247 55218 45253 25483 78247 59650 80623 37256 62480 42723 33606 73905 34500 48963 40159 49167 64599 47554 41987 44872 54296 53314 74828 48486 57061 91825 71586 79542 50147 88359 N-ACETYL-D-TRYPTOPHAN (M+NA)+ 53707 90167 62497 116753 47070 107408 66343 15208 43992 47904 23213 115682 100116 103844 31867 62069 32478 84528 66156 66566 48793 94537 34561 108831 31241 89569 39180 80940 66077 99774 78998 66328 89926 102774 53825 53921 72910 89891 85646 78334 105729 131482 112740 69977 118487 113170 115083 142522 113286 53170 57870 48968 55632 88494 90962 70926 88811 65913 164988 118757 47452 70723 91859 136003 47243 96358 80373 100311 47909 90890 68590 48247 77243 70369 74215 138118 73230 125786 114435 101992 86933 41254 71878 60151 50863 27009 92893 65465 92651 42527 67492 49516 36144 79735 37838 52720 44513 56473 80566 54209 47671 49087 61044 61470 82848 55214 63317 107155 86806 101019 60648 114989 N-ACETYL-DL-SERINE (M+H)+[-H2O] 182720 101429 281132 80617 143065 74259 35596 157522 149060 112169 119864 20909 13018 54028 85949 24567 135236 165794 107304 26609 98674 31306 87669 154576 103120 190797 126454 201293 59961 81042 108544 113521 82857 30019 9230 140395 121580 65511 125865 17152 98199 10381 81452 75243 111369 81491 83296 158242 24419 110228 137584 142163 125217 125799 121977 108726 44849 52431 40458 93937 86757 87748 74220 158361 173263 169838 76541 147826 31125 98927 139510 186577 127588 115654 84946 65357 146022 104766 120804 61593 41588 84509 91979 132980 149274 61160 57052 18495 265030 79182 83791 45352 117550 85302 167029 129784 20666 40939 N-ACETYL-L-PHENYLALANINE (M+H)+ 67904 52495 43871 51678 63198 26034 51692 54135 15941 38916 48039 47865 23863 35202 9029 37188 89422 39900 18424 24627 23987 32502 36537 40034 19770 11073 18627 25783 21279 15512 24911 24840 28648 12566 18817 25147 31322 9284 27631 27164 27936 32187 14204 36845 25121 17907 17244 19152 15202 15805 40714 24014 17658 31284 16010 20535 18962 14090 22151 14544 19995 17571 18260 22664 15331 13136 18991 35838 16292 18824 29725 11147 15651 15911 25570 24097 35493 28529 36388 21252 17166 22414 12055 41836 19266 33411 19304 32283 43149 19321 14626 33752 40517 31072 34550 44821 11474 31976 50554 63059 21558 46056 N-ACETYL-L-PHENYLALANINE (M+NA)+ 182460 157671 132148 153088 197268 100552 143433 24282 143598 60598 9269 115187 144134 153354 57562 100591 44118 126768 249416 130106 56934 121497 53685 133546 50825 133632 58007 121112 68000 78647 72779 49175 93900 66831 45816 52703 80414 78122 93742 76548 90369 85536 102459 36070 112844 113204 82141 94637 99802 43134 128770 97575 72407 63853 50824 55708 48463 42921 143990 85459 64979 92587 63601 76261 61973 52816 65793 50401 30350 65138 71731 65041 85805 61005 67024 55667 124724 76071 77356 108094 46589 69031 46313 104752 88232 111145 101004 128264 57162 58580 99509 39117 133991 75207 100326 79268 108925 145344 83769 51765 91155 113464 102202 99492 142299 58965 165408 161877 212567 90624 187332 NORADRENALINE (M+H)+[-H2O] 3412 5987 1707 4058 2722 4790 2931 2606 2906 5423 3280 2538 3779 2521 4795 2054 5121 2498 3948 2721 3261 2049 4202 2791 3838 3794 1781 34189 3974 4219 2238 4301 19171 5413 4929 3135 4402 23355 26018 8585 3056 2570 22242 11896 5484 2239 1945 3030 1087 1866 3397 1912 2861 2400 3227 1986 2852 3727 2751 1487 5513 2955 3389 1588 2137 2767 2486 4535 3965 2974 3183 3261 3920 3101 2086 2476 2351 3816 3244 2941 3534 3607 3684 1895 2990 2365 2658 4393 3957 3644 3986 1237 4768 OLEOYL-GLYCEROL (M+H)+ 28450 8672 16791 8385 28187 4578 14610 4163 49945 9873 4149 9051 64381 4141 48797 9156 37121 8533 42896 8570 30999 9997 15308 6063 21416 6560 18362 7417 55008 32786 27902 343877 40337 78819 39926 51139 70018 40990 52408 36289 83697 61375 36582 39019 46449 58770 86022 185689 56028 37350 34707 61496 23397 33021 60596 41692 69868 23735 54312 53157 202926 45252 89043 58405 76394 53984 58596 67898 35332 53469 26154 637977 50190 313324 43244 44854 38346 58692 29606 20104 25889 138841 78338 43913 56739 24737 64524 45045 47301 37558 41923 52599 33766 44525 26033 48979 28421 26440 48004 85181 35171 20033 58851 73742 37245 126712 155069 82820 72700 88859 56471 41904 OLEOYL-GLYCEROL (M+H)+[-H2O] 26637 6318 12101 7952 18501 4972 16132 2734 27746 8259 13028 1988 40722 2056 28625 5778 23810 6354 35180 6739 20148 8814 21853 11730 13341 6948 13700 6286 32347 19672 18916 50959 25891 133937 35402 69993 40120 25340 28042 25470 51216 32569 19393 25582 28292 35617 49563 130090 33208 25692 20502 37205 12927 61427 67550 25375 40448 18976 32262 30711 194729 26894 122027 30169 77118 31325 31880 101980 24385 32347 17912 51865 32743 135059 25353 28898 24716 36662 14742 12235 30938 87766 47885 20910 32048 17216 38316 26881 27121 25135 25497 29320 16949 29280 14400 40323 19277 17238 26819 51209 21940 11072 37574 40419 26932 75478 95731 47590 44063 54674 33264 25824 OLEOYL-GLYCEROL (M+NA)+ 322141 3429395 170285 135546 371587 69345 158129 58803 557773 83238 30308 189541 1010060 453915 103126 3345036 737317 508838 92410 292395 178585 107768 244563 225739 131357 257188 516281 458899 554199 3389794 808493 485238 640531 91500000 722148 29800000 414365 129000000 1265119 646214 808225 919524 1126142 1115744 981330 526913 1224868 2108256 370948 721486 615933 637373 1143112 142153 34329 3140653 38705 1343835 2044947 429122 21353 691910 996102 261776 966850 28900000 524326 554069 720094 493094 40720 367574 263588 1822706 39600000 725736 387271 485500 29002 539307 714772 488501 698447 285976 655951 2112212 493827 676692 1504074 521619 16563 6550469 113812 379644 2284682 8140665 1009526 1856837 128213 122907 2397552 ORNITHINE (M+H)+ 3080 3240 4762 3814 3800 2708 4645 3863 1991 3409 5027 2975 5670 1262 7566 3281 2169 2421 3483 2411 5388 6165 3547 2866 3071 3128 1807 2157 2305 2367 2687 3194 2852 3935 1992 2302 2338 2656 2513 4349 4594 3288 1941 2726 4627 4524 3007 1997 2332 5488 5294 4204 2852 2639 5520 4047 11696 6077 5142 2383 3748 3201 7489 6287 2650 6256 3075 2477 1886 2905 4472 1950 3450 3714 2168 4316 2410 2660 3026 5099 2063 2826 2140 2924 1871 1675 2145 2734 3317 2013 1906 2383 3232 3816 4123 6666 2981 6739 3690 2308 6131 PANTOTHENIC ACID (M+NA)+ 1037123 1264387 1201570 520467 1371284 1138891 1394718 238339 1132870 702237 993180 341022 558515 505776 370962 728360 1309142 629370 750520 147734 208948 690342 218242 590310 287892 495899 264459 404658 476185 253875 685012 691726 1638719 892115 102396 525418 293870 726514 869154 53069 558041 422636 205267 422190 904201 893739 109126 1249298 453407 412182 977948 348937 438691 859491 426939 349523 279058 395237 864535 1062609 1149717 205872 372602 1547562 251785 493413 668132 760506 232491 484511 666756 1141260 1232472 201235 581778 434861 381255 593684 481665 472693 177321 330376 336108 371410 368982 277396 1080065 381730 1458741 415586 354521 536273 266645 687381 428640 543724 1009681 195234 168429 965543 290270 195739 408143 437444 913023 412331 1073780 567820 988659 1238628 826344 386450 PHENYLALANINE (M+H)+ 179580 72249 702914 55522 41061 456745 124675 73223 78368 76915 74728 364470 35176 66315 502875 414166 93762 115898 82858 125482 82238 55619 127311 499984 54179 52852 74376 23120 388928 105432 78994 101472 112323 87305 77878 628240 78260 41249 95984 42769 43981 31088 27325 49961 68009 39443 474635 59344 23310 410213 27513 42898 54872 81829 145198 468322 412836 456124 54837 117704 418369 45215 64298 67787 53010 45172 255549 100981 57725 61663 73147 46643 54597 29239 58960 127795 575828 35947 90757 106935 43772 76312 83190 95161 374025 63600 40993 64525 30878 44012 184210 468436 167719 59166 44093 56109 44323 566503 155999 108357 142362 35300 444250 52837 45788 476981 81280 13224 30287 106488 18768 PIPECOLIC ACID (M+H)+ 96322 228689 568561 314438 219692 841248 270232 652452 153772 739887 446042 915724 278522 360070 245930 736924 276030 1064735 320768 316515 917834 288997 834462 864475 6585686 1048084 211240 1111688 6046221 17300000 337909 593797 481214 846944 230435 11200000 461406 12200000 675748 10200000 8010560 947822 14900000 518583 334035 10200000 4752706 122378 338416 303972 289594 251944 326229 305473 479839 340655 106714 1020137 230386 451197 297690 260991 273762 287209 364026 227405 163409 529372 264312 460754 423963 216315 313589 434882 142562 253124 127233 272866 99161 285700 238789 216976 357272 340534 335937 123326 277849 423000 301772 220289 263909 229715 156777 324060 107124 327211 143740 278916 248158 365170 401324 239020 472499 PROGESTERONE (M+H)+ 44554 6876 8266 13078 12221 12263 11684 4054 12518 10555 9131 13134 10581 12515 7607 9041 12042 6996 7522 8398 10381 12244 10491 11343 7498 11460 7060 8498 13139 9964 5731 10797 9328 7576 6903 6503 26251 7581 11819 6388 17197 14526 11050 31412 11951 10892 8170 10459 10192 10149 7209 7340 12684 6929 11787 11951 14181 32185 13592 12765 14324 9191 9651 11590 8562 12993 8045 11519 10893 7965 48153 11312 11452 10455 9760 15584 7912 10681 11672 13186 12578 9224 12975 10500 11399 10455 15516 10219 13712 12471 14857 14402 18460 13000 11657 10248 19404 13063 8834 12671 PROLINE (M+H)+ 326879 271164 305882 266509 266326 255271 331108 13838 277099 197544 167487 4334 304216 271303 216589 252289 226916 257698 290488 252944 253815 5173 316525 227983 248841 263879 281663 202448 244541 240575 232810 250060 181788 195546 249767 299956 248772 137727 210569 174583 159000 193060 260221 238247 145631 187053 193037 176150 166459 234587 277834 220143 273895 138304 246284 242291 247180 225685 434501 275226 245585 218785 228436 322023 295977 307501 283036 281404 239131 236368 271618 288910 255652 268976 272218 198995 228272 222360 245619 252090 259456 309815 197089 260574 262271 264371 253007 236647 354749 279626 245168 203202 254906 267179 255272 234992 161025 245796 253165 194775 280328 250718 315527 315760 332739 169420 234921 219178 283292 255444 278882 248098 PROLINE (M+NA)+ 134585 201555 93793 131168 200142 135690 139865 39894 72641 151615 186760 50761 119506 107336 124783 103291 26240 115248 107217 129311 120770 68899 148458 153043 134622 77364 176189 219702 68615 127550 167816 82765 164108 150936 97135 107135 69578 39800 72508 90922 80996 53457 68974 111334 43008 73413 94234 107037 116459 94994 63304 66696 41719 213836 176820 183994 65287 132953 125844 123686 65311 65480 116391 114593 92441 119633 101785 115964 182367 71369 99910 213641 129511 260722 PROPIONYLCARNITINE (*) (M+H)+ 379151 1263246 1513981 1299829 4913236 564180 1116153 494431 555043 878706 6539470 838108 1028973 189664 1338503 972104 2221964 517511 2235036 527930 326404 219045 429492 1087532 348776 624986 1216975 1990633 806735 1030017 1153809 821352 773446 389191 276333 1645578 1031182 2740134 2134940 877355 555911 1420895 1646467 366094 647467 2818425 787411 316146 1418955 987989 1842714 582150 1701575 1257769 353303 1534197 557708 4034668 5163323 3086355 1119933 2429606 1551043 989140 523866 3524133 1441590 1390623 314541 1449753 3097264 408907 635495 1336148 1802561 1415298 1033934 1423090 1366889 903936 3176760 394339 1638353 1156949 848438 1180613 2911751 1017673 1725744 294511 928979 1189223 718274 542098 1170510 456209 845238 1173467 1601699 949494 903428 1599010 1773262 355991 681455 892169 754010 856553 1259399 1760307 2420648 1853533 PROSTAGLANDIN E2 (M+H)+ 14838 13570 11555 65613 53510 22364 34686 109763 25722 163168 341683 21500 205864 17325 63530 92076 31256 20881 56773 106214 22869 55727 56959 31812 28314 13387 160135 75883 20444 31332 35191 1041461 22174 174778 27137 6002 8927 90330 12753 27295 11224 7247 89861 5860 37174 195478 60275 88461 63172 15112 111730 52092 29643 33902 8085 20677 778907 40779 22385 17327 219008 56667 67207 252813 35662 663201 101756 87138 42906 27940 14421 22601 41221 10267 18382 37969 364225 23540 58210 44214 28362 18777 7582 36664 18949 13290 8022 23547 54351 8704 28608 57380 5010 97705 512000 141931 52908 63390 66615 210007 PYRIDOXAL (M+H)+[-H2O] 1288461 1219321 1615168 1077656 1259441 829064 1554654 500411 1126677 681432 1582164 799122 925519 913216 1222400 941661 1338802 870286 861243 761645 1071316 726820 934410 1171435 1039623 790088 856341 766970 711550 725138 577932 964502 1142655 955799 525899 1124803 678178 732806 1214996 941369 625011 780478 673137 575403 844486 1516329 953154 1057239 361677 1145644 861355 680766 555232 1218589 980655 797570 597958 713503 881892 1087917 872366 995282 747917 611644 799756 1187055 834357 833320 850360 830611 548068 768917 726621 752773 949062 794882 827086 729644 976959 877598 1111092 995437 1216416 1037405 1162361 1079696 949222 1007432 940941 822593 742573 1118338 1154211 833592 1119189 948789 884409 1270495 1011023 862883 808640 765180 1464748 1193833 1037174 1272550 QUINOLIN-2-OL (M+H)+ 120102 255405 108086 333958 201761 462642 138586 70311 57803 122061 135215 217414 56259 117494 161050 123901 128306 92941 166138 30895 173195 234064 32716 179789 208008 90461 131720 143662 117816 192590 176589 151741 261552 130377 266046 164285 262760 283884 211695 225463 225659 92054 206169 118576 125666 149510 50362 60713 154108 309578 111911 81336 323666 137251 148879 171414 165707 77228 59734 154201 197600 70574 116636 194612 199441 77148 165292 213726 105298 168302 138139 179770 116233 54079 193927 130914 185874 43295 37854 104349 111630 154134 108204 51717 223411 141013 157682 188937 182937 103019 90933 155317 SARCOSINE (M+H)+ 18587 11075 26921 11236 24719 11455 31220 9844 24820 10240 9905 11659 30185 14394 22355 15076 15534 26519 14813 21139 11047 22383 14528 24687 14307 22196 4538 25174 15680 17496 25049 35645 13376 21624 29024 19277 13881 25140 14675 20336 10049 15731 28173 10105 16109 20842 18726 17179 30459 26541 21742 19214 11940 25997 24752 34607 34051 27077 31413 21481 14092 17260 25902 25140 26138 32155 26468 21194 15919 21952 21776 20511 54225 16899 26284 28109 31007 22781 28994 29071 24280 16009 21643 5583 20116 16308 18522 12475 21122 13507 13900 8938 10728 8848 9560 8647 12184 10240 7872 13000 7558 12672 6839 5687 8963 7589 17733 18440 15420 17402 SUBERIC ACID (M+NA)+ 21794 32229 32517 37686 28409 30496 21338 10826 26690 26460 60065 64476 41887 45277 29102 32402 32902 42736 24943 40569 24531 39582 33962 42482 24025 50454 25039 32653 26734 32577 26692 51774 32725 33083 30641 31583 31440 47557 32309 33671 43636 36281 28801 31581 29742 47959 47543 63179 26353 22395 42865 32851 32985 31617 19054 25593 21157 40686 25522 23380 25863 34809 23298 22732 30404 21079 21308 25121 42714 28702 47781 28799 37264 22013 29942 25312 52526 40703 32402 36056 34318 32992 34619 28245 27403 32898 33983 44139 42352 32057 29760 34480 33573 23193 16407 42056 25588 27813 21344 27038 21950 26316 29745 26019 48095 25238 33565 20667 28935 27189 30816 THYMIDINE (M+NA)+ 74340 55951 60334 53459 75938 41902 59790 17931 55402 29668 1681 34132 63118 48903 26086 52843 15261 51517 62978 38222 66698 56833 61888 34070 65973 40484 31380 46215 50080 49148 34347 57120 70487 55669 108312 45696 51706 158271 92045 53874 150763 140969 101699 247412 177068 48824 114938 46041 187872 86402 148978 96013 53525 46584 70216 326786 184588 350871 211571 290191 349269 169274 231365 154918 153225 157364 266562 139640 141314 169636 268751 278819 87139 169945 167338 300475 203398 173906 352699 182246 234199 191955 196451 177929 121981 57760 66062 179713 236423 77584 100034 232319 223451 156469 212193 292522 306660 341445 110813 280944 252679 228363 241404 287497 185600 170220 235631 98214 60906 38499 91302 TRYPTOPHAN (M+NA)+ 603137 430601 675283 511756 627301 498533 680598 154944 522609 368933 266330 458771 569825 492885 281039 382400 465482 484403 541134 372579 450577 459643 478056 459266 440109 546991 343510 486287 443306 431841 373925 304476 542615 401242 461792 465362 544280 384970 553997 345758 482747 560527 524788 471873 535744 626895 570311 514959 435812 428610 509566 394369 592639 429742 510123 544545 522189 302746 690246 587940 417389 398328 500980 488958 177507 524496 601119 460989 364037 486359 468619 359811 471570 122298 498575 310600 446342 560818 416609 553702 396077 265831 430090 539964 379930 364478 571123 496533 534712 509750 455288 474575 399922 395257 313073 407438 466062 538419 664415 540561 331449 518322 462310 497089 508985 328055 470903 506853 606284 599467 547668 579779 TYROSINE (M+H)+ 2347028 1838158 2995576 1511322 1505267 603416 3044353 946488 2158747 898675 650618 827674 2738499 598025 1630074 1466406 1315235 1414902 2325062 1438287 1834152 1419246 1892512 1577680 847522 2028853 2272379 1285364 1970782 1810189 948776 1082103 1733607 1614587 1924202 2120729 2183462 1282654 1321139 2051167 875142 1499674 1082962 2271107 1517255 828278 2061137 1087535 1907145 1935701 2426906 1846679 1961231 1166804 2323261 1999140 1578734 1099651 3129691 1235583 1849713 1401542 1881292 2554933 2491281 2278601 1882374 2673093 1715458 1594318 943592 1604814 2010886 1730752 1952851 942482 2101810 2053387 1886651 2766582 2566067 1091158 1774927 2497610 2441556 2125358 2162029 2036489 2599462 1074122 1905139 1690276 1872523 2761425 1542908 1848555 1306576 2200569 2807774 1769637 1538177 1129388 2509918 2454324 2427403 1657308 1961142 2495121 3093688 2673976 2026943 2097077 URIC ACID (M+H)+ 202548 213067 216738 106776 190571 115335 170635 163885 147161 126041 110714 122970 124152 145680 14054 285759 214971 149792 104846 110694 116384 185001 140020 124635 89882 192063 221317 135362 364124 140135 265383 248410 237929 314356 225751 135955 255082 143154 242176 184318 196025 222972 169482 260492 149410 220641 208856 175552 275899 295739 256352 210148 228735 48857 299781 219750 221314 199617 114181 238840 66169 176980 211445 263596 97277 223751 138313 129990 143465 222801 136515 175601 218010 184156 193678 431656 281477 119775 171419 230096 138142 146350 134178 197219 109802 185690 176340 193756 238341 134929 141193 164172 174251 156861 223425 257901 276613 186201 104597 117634 29211 195756 118021 247128 155587 145842 URIDINE (M+NA)+ 7515 22553 43579 4845 6392 2579 7711 3729 13733 1484 2092 21158 3073 7406 26890 5672 5954 16890 11300 11648 5775 23754 12059 17012 7446 7048 8266 10107 6935 4897 32062 3550 9766 7369 13870 12960 10566 10190 19639 15519 10881 22495 26504 22718 26369 35109 11192 12473 17400 15368 19942 14062 5140 9718 13169 11176 13508 19225 18030 14439 12067 12119 4413 5520 8277 4908 12542 7081 3961 7467 12138 25497 16880 20729 16304 17395 9946 8420 15087 27019 27258 26430 5449 28920 7921 15616 29215 8093 15325 10983 35252 17254 21272 21003 23841 31695 28536 49900 8715 18493 5444 16582 15914 39786 35794 42292 UROCANIC ACID (M+H)+ 66551 54775 44475 59462 32872 60887 35954 62705 12940 161308 49818 39116 26513 49303 42769 42352 51761 107220 37382 38810 55282 41178 76903 29940 25909 42816 67273 104264 60369 278221 36720 49839 63056 54514 45665 81472 28159 73287 58898 57735 62863 52127 94873 50590 33059 23887 28608 42455 46840 24363 28698 45121 36651 25770 15193 33427 31526 60769 28977 42280 36418 28042 7128 6160 19903 25495 23035 89742 59893 48233 70887 76168 52480 33869 55436 6013 11319 28391 25313 13392 64832 46353 58431 49992 54381 65902 63988 82246 55112 34234 88997 28608 9505 36022 25813 26979 30287 14599 48966 25867 46217 23699 14617 40820 48664 34131 64821 VALINE (M+H)+ 680362 704217 679048 710023 851116 412755 1017672 992117 942952 472469 296703 442859 887325 588698 536387 516571 685837 648036 729841 558206 521966 548107 866192 446472 619467 892263 615822 460844 465545 379477 358940 573743 516104 304200 931248 972485 633430 536499 770837 425206 543184 604427 1004205 610922 244933 517082 413932 482655 221082 807402 1322364 790013 563125 354934 568287 447178 615585 658016 940214 710926 615178 497314 584155 697537 969945 515147 664167 521523 471561 558794 643899 376351 645935 715780 629176 527797 671351 614205 837735 642340 547845 596688 412768 599716 409425 550353 468832 750657 563653 609638 716176 486928 481866 534746 622927 469196 507809 514061 416007 651777 790077 639251 673694 595834 498040 397670 431136 984431 637481 421067 585172 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type 1-METHYLADENOSINE (M+H)+ 281.113 3.026 27476 1-METHYLNICOTINAMIDE M+ 137.0713 0.676 457 11-DEOXYCORTICOSTERONE (M+H)+ 330.2148 17.216 6166 16:0 LYSO PC (M+NA)+ 495.3338 22.268 460602 18:0 LYSO-PE (M+H)+ 481.3202 22.618 9547068 2'-DEOXYGUANOSINE (M+H)+ 267.0977 1.814 187790 20:0 LYSO PC (M+NA)+ 551.3916 22.936 24779473 3-HYDROXYBENZALDEHYDE (M+H)+[-H2O] 122.037 4.79 101 4-PYRIDOXIC ACID (M+H)+ 183.0527 1.917 6723 5-AMINOPENTANOIC ACID (M+H)+ 117.0791 0.72 138 5-HYDROXYTRYPTOPHAN (M+H)+ 220.0836 1.804 439280 ADENOSINE 5'-MONOPHOSPHATE (M+H)+ 347.0614 0.972 6083 AZELAIC ACID (M+H)+[-H2O] 188.1036 10.748 2266 AZELAIC ACID (M+NA)+ 188.1053 10.748 2266 BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ 390.2781 23.122 8343 BUTYRYLCARNITINE (*) (M+H)+ 231.1475 2.961 213144 CARNITINE (M+H)+ 161.1054 0.68 10917 CHOLESTEROL (M+H)+[-H2O] 386.3554 24.599 5997 CHOLIC ACID (2M+H)+ 408.2888 20.35 221493 CHOLIC ACID (2M+NA)+ 408.287 20.349 221493 CHOLINE M+ 104.1077 0.683 305 CITRIC ACID (M+NA)+ 192.027 1.045 311 CREATINE (M+H)+ 131.0684 0.697 586 DEOXYURIDINE (M+NA)+ 228.0757 1.711 13712 DIPALMITOYL-GLYCEROL (M+H)+[-H2O] 568.5062 26.164 644078 DIPALMITOYL-GLYCEROL (M+NA)+ 568.5067 26.172 644078 ELAIDIC ACID (M+H)+ 282.2564 22.946 637517 EPIBRASSINOLIDE [ISTD] (M+NA)+ 480.3466 19.835 115196 EPINEPHRINE (M+H)+ 183.0867 0.66 5816 GLUCOSE (2M+NA)+ 180.0638 0.668 5793 GLUCOSE (M+NA)+ 180.0637 0.672 5793 GLUTATHIONE OXIDIZED (M+H)+ 612.1504 1.377 65359 GLYCOCHOLIC ACID (M+H)+ 465.3084 18.878 10140 GLYCOCHOLIC ACID (M+NA)+ 465.3094 18.877 10140 GUANINE (M+H)+ 151.0494 0.924 764 HEXANOYLCARNITINE (*) M+ 260.1863 7.126 3246939 ISOLEUCINE (M+H)+ 131.0944 1.56 6306 ISOVALERYLCARNITINE (*) (M+H)+ 245.1628 4.632 169235 L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ 206.0857 3.664 16217285 LAUROYLCARNITINE (M+H)+ 343.2704 17.785 168381 LEUCINE (M+H)+ 131.0947 1.601 6106 LYSINE (M+H)+ 146.1054 0.565 5962 LYSINE (M+NA)+ 146.1049 0.594 5962 METHYL BETA-D-GALACTOSIDE (M+NA)+ 194.0825 0.913 94214 METHYL INDOLE-3-ACETATE (M+H)+ 189.0793 11.698 74706 N-ACETYL-D-TRYPTOPHAN (M+H)+ 246.1003 7.982 439917 N-ACETYL-D-TRYPTOPHAN (M+NA)+ 246.1013 7.983 439917 N-ACETYL-DL-SERINE (M+H)+[-H2O] 147.0527 0.851 65249 N-ACETYL-L-PHENYLALANINE (M+H)+ 207.0914 7.696 74839 N-ACETYL-L-PHENYLALANINE (M+NA)+ 207.0901 7.696 74839 NORADRENALINE (M+H)+[-H2O] 169.0726 0.717 951 OLEOYL-GLYCEROL (M+H)+ 356.2926 22.73 5319879 OLEOYL-GLYCEROL (M+H)+[-H2O] 356.2915 22.729 5319879 OLEOYL-GLYCEROL (M+NA)+ 356.2934 22.719 5319879 ORNITHINE (M+H)+ 132.0897 0.566 6262 PANTOTHENIC ACID (M+NA)+ 219.1109 3.253 6613 PHENYLALANINE (M+H)+ 165.0783 2.435 6140 PIPECOLIC ACID (M+H)+ 129.0787 0.952 849 PROGESTERONE (M+H)+ 314.2228 19.52 5994 PROLINE (M+H)+ 115.0635 0.706 145742 PROLINE (M+NA)+ 115.0653 0.705 145742 PROPIONYLCARNITINE (*) (M+H)+ 217.1315 1.696 107738 PROSTAGLANDIN E2 (M+H)+ 352.2226 16.769 5280360 PYRIDOXAL (M+H)+[-H2O] 167.061 1.02 1050 QUINOLIN-2-OL (M+H)+ 145.0529 7.745 6038 SARCOSINE (M+H)+ 89.048 0.697 1088 SUBERIC ACID (M+NA)+ 174.0901 8.253 10457 THYMIDINE (M+NA)+ 242.0901 2.769 5789 TRYPTOPHAN (M+NA)+ 204.0897 3.661 6305 TYROSINE (M+H)+ 181.0735 1.368 6057 URIC ACID (M+H)+ 168.028 1.064 1175 URIDINE (M+NA)+ 244.0698 1.37 6029 UROCANIC ACID (M+H)+ 138.043 1.006 736715 VALINE (M+H)+ 117.079 0.915 6287 METABOLITES_END #END