#METABOLOMICS WORKBENCH araskind_20170619_114315 DATATRACK_ID:1002 STUDY_ID:ST000705 ANALYSIS_ID:AN001096 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 NEGATIVE #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 18:0 LYSO-PE (M-H)- 143930 62153 21836 73916 150897 57307 183705 22886 103197 35513 43740 68419 149518 10482 26516 69614 182623 103915 233801 59234 34809 109011 94171 76056 142918 99767 142607 11999 273289 17463 19845 168097 125585 138570 32438 217343 245217 149814 79986 162342 122834 118890 14582 24231 74093 155313 233000 294053 142472 22536 106863 150793 81979 105654 46446 92298 18218 123102 144909 95571 268429 83180 248635 113668 700591 92440 112627 111136 78341 95641 76030 346082 242770 624576 68860 127253 72497 150485 52992 98476 194108 385327 107416 111625 140614 136533 106948 332272 166443 37072 20921 32035 22622 217305 19760 28330 73045 93298 217969 203063 14630 68170 22418 32381 129657 44909 37594 22195 362638 202923 170907 36971 3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)- 112886 141861 165257 65478 46478 99165 122916 98785 76233 106724 103164 128651 177985 197464 191101 150803 122712 146039 75853 61762 24941 123561 42552 144220 129600 146631 100886 120337 175366 74842 255541 159745 324755 130248 201050 5147 111326 103322 149039 99534 156972 155611 67983 133974 81997 177196 391856 172050 193012 153118 100374 126234 106366 133215 108616 271178 250733 216108 116679 308222 173667 152152 89250 158792 12304 87062 68955 102896 169178 177750 106097 13226 147835 72197 189129 310465 178165 154973 71686 219673 282002 14062 212491 106749 164294 137134 119410 169154 123582 182355 141584 184955 216029 86934 168202 223551 139426 197464 125987 256251 28445 180733 178005 252003 62749 156760 92093 144427 143833 182738 162254 204347 4-PYRIDOXIC ACID (M-H)- 122714 54612 76098 58868 134795 57545 46141 50794 74830 89686 85787 71235 86670 60768 68188 94857 55438 79710 43668 59413 44846 97276 38387 70465 42000 71724 35501 101600 50624 41491 48506 39739 29941 22923 42209 85722 36624 67250 65376 66823 44592 46090 60493 94626 66191 77183 45345 39202 44238 40175 42816 86732 41946 51461 52637 84525 57252 66944 35325 54043 52806 37855 13200 51122 88365 49256 35772 59346 38583 21928 39451 24383 73458 249386 40819 77867 79136 52417 124980 10007 55935 39221 47131 47147 36617 32580 30034 31854 51329 36497 35430 36121 32399 44537 34863 40421 42038 22951 35483 28180 34987 34024 19798 39899 26159 41845 43759 41855 37969 40902 5'-METHYLTHIOADENOSINE (M+CL)- 11040 12988 13763 5986 8558 7036 10773 4750 8185 3223 5988 6764 18444 13660 17300 5287 13405 11516 10607 5638 10464 7618 9587 8344 10811 14518 12506 6198 11546 4114 2363 11324 14086 12453 13597 11120 7870 9980 10216 17283 12600 14128 12794 10231 12166 12488 6632 9630 12318 12568 12400 12407 8734 15375 8496 15355 11026 13688 11931 10294 17303 5911 12400 26373 13489 17610 11481 8519 17600 8660 30531 13379 22543 38114 15578 23454 16621 11754 16430 13651 18190 19682 13700 19459 15615 18627 21315 17611 21745 15734 19697 12602 10814 12268 8925 15951 12120 12428 17822 10048 11100 7240 12531 14800 13435 11168 11100 ADIPIC ACID (M-H)- 12948 30688 24747 22775 17284 21700 22625 27093 32631 23535 34564 89607 20090 36865 17910 38291 22696 33379 19648 22266 15930 36534 36002 43739 29820 47374 13981 22679 14763 20163 21148 33378 28292 20532 39617 34026 18618 31484 27470 18588 41998 41978 18438 35596 31401 31291 34793 60013 38252 12474 37981 29012 44085 50677 18326 12686 14510 34299 18746 16971 19739 16407 18875 13550 9052 12985 20500 36220 39586 27136 14194 23286 21863 22546 30973 18426 33049 36068 22162 60779 28223 26818 31106 41487 32789 24855 46937 103233 36886 78913 48431 82151 60462 39760 30798 27337 25513 27536 94216 38796 47955 101966 18597 40621 22612 30846 16117 24895 23979 21343 ALPHA-LINOLENIC ACID (M+HCOO)- 230309 201855 213815 245190 125728 190060 208530 228250 236744 253646 172708 221024 247772 239888 246478 262972 236814 244805 239632 217602 234652 269532 223063 266051 216949 257172 205563 218890 263098 276945 283557 257946 287041 294488 288081 249901 262130 290686 257906 331294 273596 261636 293982 311558 257090 280075 326215 223928 275356 273453 229498 319057 229128 358126 252025 244552 309673 332977 260933 249115 279415 332135 272131 293064 293957 299386 244135 323404 314273 260137 256426 197278 296774 186761 230506 327824 313560 318478 265586 253319 231846 175144 276813 273864 248695 252668 160027 272873 283795 254362 292581 298918 261633 359505 223025 277076 285111 254240 242280 252192 322665 248892 265808 298665 302693 321237 351738 263251 276146 300803 264172 293307 ASPARTIC ACID (M-H)- 4602 4134 3246 15074 9519 12871 4181 3608 4410 5809 9765 5307 3794 5446 2253 10562 5858 4965 11071 17150 2804 12550 10000 12814 13338 3240 6444 19732 7989 4543 9219 4415 3684 6716 14397 9339 4070 10169 16975 5862 16804 9215 9009 19064 16961 4939 7504 10214 17051 4030 10356 3544 5612 4488 5099 4899 6100 10026 6359 14485 5462 4900 4115 9269 9126 16179 10063 18386 4558 7315 7041 4078 10201 8633 9458 10722 8601 7272 8087 11030 3634 5743 4806 5855 10447 10283 6890 9182 10398 8620 10278 4338 4286 2608 6292 7358 10339 8016 14615 9176 6242 4335 5608 BEHENIC ACID (M-H)- 7817 16132 8366 27738 9543 13431 8138 27965 8719 31334 11123 32055 9892 16613 19506 53354 11559 43974 9236 77333 11784 22435 8595 37714 16963 14444 14633 16741 15114 8241 9950 27667 6990 12148 13256 16661 12642 13274 9687 20828 11431 10768 10227 10505 5990 9513 14573 17470 14422 9261 6315 14695 5513 11030 18192 8797 11328 17942 7925 6569 15544 5453 13941 12382 57353 8785 8821 11691 16557 8731 18403 32841 18895 22730 8370 10149 14882 10079 6024 7918 11539 16701 14214 8929 10830 10183 12286 15602 19306 20621 13422 17545 13097 12008 13462 12198 6520 7195 8576 13320 9947 4549 16172 18302 12298 20351 16082 13861 12151 12588 9050 12302 BENZOIC ACID (M-H)- 31868 30074 34522 23988 30622 16500 40908 41372 23316 16526 78129 14975 50701 16118 25200 27113 30676 16322 31639 57538 24298 30872 29079 17349 16986 18273 60421 8755 43772 44251 64296 32404 64424 66496 30480 27070 49645 11859 60410 104856 26220 14560 15817 23799 33400 31550 71172 20633 19600 34293 20413 62029 27806 21111 40032 40176 26627 96022 22992 209013 13048 13010 13939 19800 39111 98473 44594 45640 64988 25215 79500 18985 26518 17581 119346 38891 70886 43804 76624 27000 26357 20946 53600 49869 19563 64246 83000 25495 80870 44420 20357 21413 18860 21464 13590 20832 28195 35577 25782 39454 13175 8626 64534 21356 76348 67973 85429 64412 30038 33410 33259 17586 CHOLIC ACID (2M-H)- 1325 3890 2003 4366 1829 15755 2845 3130 38641 3447 1040 67756 213008 17125 2885 27020 1450 1293 4263 123920 40967 1346 20749 6008 1999274 180483 4625 20556 6070417 987693 1067004 4016435 18655 27826 6489 2254 55829 1320 19006 16700000 22100000 65188 70647 313971 3225 2009 916025 883007 4824 2983674 2276904 9600 159702 24336 5336 CHOLIC ACID (M+CL)- 2084 16744 4175 5664 23572 9789 18861 4234 7297 1461 5656 27076 18647 54251 7578 22344 21016 85770 9030 7371 23366 1587 5056 3877 13573 6410 6964 8669 122000 4827 201193 3693 6227 47865 21072 69518 13050 14000 11695 25150 2888 159824 73900 10700 11354 15782 7140 8740 57838 12417 34977 11410 4529 1040807 8406 198633 26676 57700 2530000 795781 653015 12108 1901104 5668 61191 75000 36400 20400 116789 17013 7380 1609 59828 3106 9874 3910000 4268938 117000 122192 295899 5177 20400 19182 554718 2174 4278 5537 583303 25700 9659 4218 13141 10697 2797 3165 1521988 1221710 10691 41117 191551 62500 27452 1171 7095 CHOLIC ACID (M-H)- 18130 10004 138425 40584 40548 10245 214429 70212 152040 32204 63183 15511 48005 208896 145519 439968 54635 180697 179739 702593 80696 63088 8800 201973 13999 38507 31270 113229 58056 50450 68263 872768 37615 1552725 31550 55141 416099 177805 589597 114719 115835 97288 229887 7312 20612 1256135 599016 94284 96225 124118 56592 70322 493516 111356 275656 95960 32617 3741334 65109 1371812 234666 465515 5417303 2551467 3030970 99848 4913080 42826 473195 584143 255397 150915 721013 136910 62538 13639 481930 22639 77352 7012138 7364337 879483 948911 1934116 42774 134825 146484 2825537 16965 32794 41467 9611 2809599 222156 86602 30378 94603 74293 24028 25586 4411443 7730 3963507 91535 327142 1391399 508245 239781 17601 58417 CIS-ACONITIC ACID (M-H)- 11663 26481 4441 6033 6114 3169 5654 50126 1941 14960 6868 14521 6973 12922 22630 5578 29214 13988 15951 10165 10348 19422 14180 10350 22406 6948 24185 15984 16724 15016 15713 37116 9590 3589 8404 6110 20759 8886 9033 4881 12053 4594 9934 11480 7743 8118 23464 17269 13727 19171 DEOXYCHOLIC ACID (2M-H)- 48753 4805 13876 3228 1983 18001 1770 1053 7071 1458 2530 17685 4224 1135 7000 4698 2615 1605 4967 2054 18221 70339 1660 7697 113612 1058 1615 2103 14065 11597 1832 27005 29543 2059 17333 31483 1532 1893 1817 23052 47746 1805 20548 11942 2469 2454 1117 1984 DEOXYURIDINE (M+HCOO)- 4394 3413 8024 4005 3777 3972 3139 6080 2428 5872 2131 17140 17495 16554 24405 4068 29150 32664 17618 10714 9747 6822 19522 6363 4853 6922 1756 5066 39353 17627 41464 29807 14880 28568 20634 35459 19511 18404 21421 15809 12207 28306 35393 35657 29728 23185 25643 32490 52727 21594 33019 29964 23074 79247 12412 14186 2464 3124 17722 49567 6566 7115 26683 18232 30805 14754 36641 41747 19921 5507 20733 15225 25924 27802 23300 30229 20384 22043 11291 4464 DOCOSAHEXAENOIC ACID (M-H)- 3102888 2587536 2895778 3228059 2729466 1943735 3011065 1617444 3590600 1702888 504949 2779054 3295536 3440886 3237584 2848500 3889417 4466195 3949903 2463221 3826494 3761553 2197763 3420742 2389868 2500694 2738066 2521518 4998160 3118237 2125817 8108272 4192159 3709153 3699067 3400552 4608937 3814840 2877323 5200256 4381893 3484904 3871176 3417097 3410258 3927720 6380407 8046304 2930374 2688628 2464863 4226500 2574353 3991565 3744554 2446142 3493657 998369 3304215 2015243 7054808 4184462 5671229 3947849 11600000 2470180 1715189 4042286 1709588 2521045 1708804 15100000 4195604 8511916 1847379 3229518 2975644 2484584 2174299 3108837 2005416 6584599 2403900 2880594 3660836 3677547 4414664 3348720 3613797 4126539 3023664 4543779 3296537 4612504 2005765 3408011 3541395 2497066 2980563 3122502 2198931 1619250 3880953 3494179 4365380 3445383 5385093 5285391 4529272 3544535 2940187 3101355 DUMP (M-H)- 17726 29866 11382 10574 14457 6812 14077 2236 10344 6772 3991 13860 11758 13535 12960 10739 7973 10119 13779 13230 9499 6843 5304 10263 3530 2271 79532 16483 4519 13437 12438 16668 29667 18347 6219 16063 8669 8229 20267 14977 11986 36203 12402 9644 9502 11520 20854 21164 15191 8920 12597 19319 16657 21971 9708 72316 17667 9265 10719 14308 4939 11565 75900 33073 12828 14869 5801 11439 14529 6004 7823 43195 54928 20035 4266 8710 14895 10003 11352 8986 12839 7286 8404 17631 10374 24757 6605 8962 6942 11182 9436 11717 8207 7374 11865 2288 9571 3235 15370 20698 8634 4729 ELAIDIC ACID (M-H)- 3327720 2134698 3778649 3264225 2451590 1760722 3577838 2393459 3880628 3180543 4243030 3021938 4430536 3774612 7060000 4058506 5016246 4117418 5380625 3457893 6602060 4714259 3455521 3961387 3470030 3201411 5816763 2350761 7992281 5125414 4776620 6908193 5571624 6320088 6157135 3690791 5895122 6450000 4321921 1866670 6279075 4806627 5686685 6098619 5230108 5475345 9585062 8197812 5277211 3431048 2006118 6646894 2805851 8291871 4819045 2961840 5970445 7683153 4539161 3988048 8362484 7560152 8701988 6580000 17000000 6584353 3342088 7571693 8193348 4200000 3540000 2858658 7590000 11300000 3167711 6481246 6182733 5919558 4116941 4716119 3600000 5694733 5400000 4377747 5130210 5397214 5040000 5110386 5729580 6450806 5142906 6726998 4197155 9222664 3160000 5470231 5245933 3745098 4286486 5158269 7158868 2634563 5226690 4860218 6795720 1916373 11600000 5040771 6170000 5642668 4377268 5439556 EPIBRASSINOLIDE [ISTD] (M+HCOO)- 6754736 7052245 9444931 6649665 6727167 6566508 6659084 5606818 6942759 6666806 8621414 6913392 6156895 7192631 4860000 7479943 7480101 6609990 6109642 8833189 10500000 6247460 6459557 6372333 6349504 6663854 8982727 6470013 10300000 9672523 9244639 5370000 6404360 5659990 6429403 6709303 4963913 3720000 5783256 10300000 7385871 5567308 5954890 5960996 9147536 6299875 6964551 2090000 3650000 6739535 7131278 6227150 6042737 6822320 6303649 7846774 10600000 5583403 4722978 2628301 2940000 3393625 3140000 4290000 854711 6823917 5705504 7009028 9329151 6440000 5490000 4340000 4077639 788334 7553201 6963012 9276952 6066782 7300315 10300000 3647135 1056898 5200000 7132289 9970151 7872283 2120000 8829587 6806669 7372975 6476515 6930607 9369030 6531079 3070000 7035247 7961066 9981716 7592161 8681948 7767517 5819769 7840358 9049047 7324041 7320000 9210959 10600000 4800000 6222204 7645641 7633454 GLUTAMINE (M-H)- 8228 13326 18057 45545 30364 50533 21250 6164 9385 38326 17375 28653 23707 26581 13124 28710 58300 17370 24589 93974 19130 50622 18795 37145 3014 58942 42511 75518 22443 26925 31663 27663 13592 62571 10730 19165 33058 47386 22891 35121 48769 9963 11952 34332 15317 23941 42046 43780 19862 12641 17902 20022 26782 110854 30985 10293 44483 13995 27881 14528 19331 13283 49060 29268 9057 22921 47537 60449 64566 15053 19483 17718 12679 32262 17725 14654 16288 22430 24517 27957 14945 19695 54705 26915 22733 19973 25643 7297 15618 7437 16996 18104 44988 9617 14490 57781 29386 44203 4295 10643 8750 6646 34850 21328 15013 87555 7568 9069 69534 5518 GLUTARIC ACID (M-H)- 50817 57459 32305 36779 83483 96687 46653 95617 35675 76276 63223 109423 83319 90105 49146 51899 70781 231769 87174 147351 17573 88551 28644 109702 21398 77606 26708 64669 21856 44277 40475 46046 59396 35669 48308 28438 22846 34564 40083 11964 42702 20793 4658 12982 20489 53637 41183 40044 24372 44658 58837 29706 40285 36354 30243 27938 25431 52100 51045 42076 25169 3972 20244 53303 7321 29824 15650 35916 27006 29285 44053 23580 26927 20525 17268 27242 35208 41400 3815 85414 27621 23482 51289 66256 48222 56380 57808 78534 53557 92446 61753 56150 98330 62312 81897 79795 34512 88351 157128 159573 143104 167282 58204 73131 69705 53034 27569 73576 115000 323509 GLUTATHIONE (OXIDIZED) (M-H)- 6735 5235 10844 3267 6706 4280 2371 6248 24755 2301 9249 2807 109000 1361 75381 4532 13489 6692 6681 5816 8430 4168 13276 3411 33927 9909 13592 11355 5038 17122 18380 17063 24302 27909 14215 48600 12127 7104 13027 29982 20760 29531 22256 23972 23412 131000 32600 27500 10696 23785 9852 16555 33797 14361 23045 138417 5110 25459 73500 23980 114445 22500 181000 21352 13696 8084 11806 18100 63300 169009 42900 177162 22822 20174 27791 7775 20244 3922 124000 174000 49100 10384 14870 13218 42800 37706 8482 21724 14735 4922 15838 5753 109000 9928 7440 12372 10544 8656 19677 9336 14656 17513 6876 26500 17643 7939 52500 10200 5993 13442 GLYCOCHOLIC ACID (2M-H)- 10012 16144 9715 16026 5175 3932 56371 2227 1943 6758 4303 132145 305832 798120 57984 GLYCOCHOLIC ACID (M-H)- 2546 1317 64197 18613 5219 2954 3910 6386 60633 5515 1096 3475 41992 19097 4056 3647 4474 6042 5945 1417 11065 709895 22016 951997 6337 5056 3324 107072 1292 10604 2110 3502 88923 671461 129828 2831 53875 4133 17750 1703 1868 182297 8044 908808 19036 520635 435229 1720000 30813 21885 61004 314110 325979 553000 459596 2430978 60656 1079 10472 4416 4026440 5970022 1896355 21016 58590 167630 22648 18422 1286 9443 1404 23542 157448 6554 4568 18513 1391 38529 66462 54485 48005 16780 173420 38165 1523 1159 HEPTADECANOIC ACID (M-H)- 43362 50133 50015 58145 38221 43108 42642 50897 52379 62494 52564 63631 50103 65654 54541 75532 62293 66055 48269 64400 57580 71980 48467 67065 46832 57841 51949 54648 82861 62226 68970 79629 56375 65903 73117 61924 65600 69542 59223 117000 70623 71813 72425 61950 56670 66229 87792 87696 66531 52865 57616 72422 47513 79805 67827 55048 72107 75014 60349 40540 68576 65350 64922 71234 309817 60037 37105 73379 85079 56238 49912 66633 63420 69973 39980 64917 62651 71805 56991 49430 47600 52453 55949 52833 66106 60100 88298 73855 113498 80699 73140 87125 67826 102346 64996 69993 70902 56100 57200 72286 81397 53462 75696 93311 83554 102378 101240 66611 78567 68886 60089 64530 HEXACOSANOIC ACID (M-H)- 6268 6417 6991 7346 6669 7593 6907 7596 6701 7732 9670 8379 6532 9211 7585 10869 7222 5893 7606 11625 5244 7178 6514 7760 8042 7253 5499 6664 6734 7442 7744 10959 6444 7888 7629 7678 8106 9530 14955 10285 8371 7662 12312 6060 6488 9452 7823 6907 5903 6715 7392 8083 6359 7639 5437 7892 5955 7970 6450 6254 8155 6745 6210 6596 9740 6733 9781 6637 8030 7401 7142 5860 8525 5981 8343 6524 9808 10652 5962 6654 6100 7129 8835 7548 6763 6581 7161 5881 9280 6895 6107 8668 7063 7062 5674 5915 6976 7341 5977 5169 5142 6602 6045 5699 7245 6996 6253 5422 5906 5867 5559 5692 HYODEOXYCHOLIC ACID (M-H)- 61913 158393 25059 295237 173900 365883 44433 104437 142659 21241 131969 147723 65760 371453 77102 331519 121857 300921 8982 234315 271012 101592 358132 63887 169637 374650 249529 44169 293372 104112 111898 220640 48310 282806 28741 138165 79801 287324 413986 230570 142005 293876 322442 33592 273560 265003 147067 36796 202210 238865 288362 88283 335540 283835 73687 441297 356988 198974 130248 374712 259695 242758 210328 249022 177921 335635 192833 297001 457828 277634 112425 165026 64056 138738 400257 315011 353050 251930 413849 244389 110394 194292 89523 275753 69896 74090 130702 73347 166945 53409 419608 55130 362488 113475 284160 38829 192663 339970 92550 75342 217700 195668 78409 83249 81258 162736 308431 272009 59833 336518 103817 416371 ISOCITRIC ACID (M-H)- 2777328 1433093 352246 2755450 2375448 2226824 696957 2929499 3512641 210430 525354 1787520 1655240 172955 495511 2220376 1202899 398000 2009637 820090 1800290 537961 2103754 2456482 409460 1758072 931427 2671361 1395133 2305998 912556 1049009 1634686 1549023 3920816 1439466 609564 811614 1813647 2857812 1400187 2596540 1007159 2781961 692107 1838748 918144 1859128 2343992 1575653 755086 2106492 4166570 3203889 2048322 1533967 1218186 3453724 701754 1958098 1781218 1352288 923154 1846177 923655 1317612 1925455 801004 870106 605719 1092947 1219115 1558757 1706573 1933181 1059812 5550679 1188429 95398 1253982 2469205 1264935 1259152 2311832 1182914 1793353 1147091 557552 1215776 3344816 1175612 2560321 1889501 1548237 303667 731841 1220430 2805474 2300113 1238264 1510532 786201 1545789 1003262 1973918 1245335 969215 1429637 3605606 KYNURENIC ACID (M-H)- 6322 10395 10428 10988 10967 13527 6847 7392 4056 4295 18794 29315 12944 7636 8067 12547 3794 7982 7295 11312 6631 17712 12435 15998 3037 11439 4149 3003 3868 7896 6593 7223 8308 5046 8884 5262 3731 15990 10688 9653 7011 7889 8708 7794 11893 8314 6986 9620 6828 7204 9502 5880 13028 15219 11609 8142 3426 2441 5480 8726 4867 5117 3170 4976 4431 3800 8370 5631 40331 4978 5336 3566 5573 14026 4790 4367 4381 6323 8516 5897 7817 5235 19908 5223 5716 7288 6632 6850 5171 6667 6816 6802 4573 8595 12789 3136 5986 2637 7656 7640 6157 4764 4867 L-HISTIDINE (M-H)- 23997 24433 24420 28632 28773 29576 30269 11885 30571 14696 31199 22811 29686 28366 20885 19126 36755 27664 32934 44231 28632 27016 32328 24420 20533 42447 32387 35276 33018 25123 19434 24452 17001 26429 20450 15326 22708 21612 31476 21131 26561 40398 21619 18873 23858 23678 26219 22948 40636 26532 30024 24540 23889 14389 9306 33209 28589 19025 34104 16165 27524 19189 23008 23911 27234 23278 17664 24593 22062 28729 35449 22399 22039 25100 18988 21017 19486 18253 17128 25194 20833 25175 16719 22438 34652 19483 19925 24568 28822 18485 21008 20241 18786 28682 25691 18858 18055 29297 21534 27605 19636 15749 20470 19433 25364 20657 17089 36185 25533 20789 17901 16845 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- 128686 107830 131335 118023 116911 111002 129751 96305 118063 103377 90087 113217 100980 106397 78318 121120 104470 107996 120395 104381 109082 107754 113530 118743 110114 120949 98586 107340 110653 108524 113266 115775 114050 104034 107647 114421 116635 107717 114861 108568 117285 121575 117688 122513 133016 135201 142735 120429 95662 118499 119763 106071 127510 115067 120661 108679 128166 83620 138710 121324 115768 111269 129542 126475 70165 121339 129535 125216 115033 128877 123629 120447 111563 67135 127716 103171 117378 123290 115202 130688 126427 85004 113929 129844 120385 112452 118451 123706 129686 122234 111885 118647 120407 115694 91826 121336 138254 130099 138769 118851 115881 96635 126801 148363 128486 126352 140971 142690 150903 129110 126062 119509 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 95620 80574 100295 83995 77803 76585 100951 71552 98556 86507 64520 82473 80068 84303 56291 79788 78658 89100 94990 84303 91769 80396 96974 83411 90228 88795 74315 74343 85580 69894 86937 51365 66477 76250 85264 88520 73889 70205 79012 65875 69553 77420 79695 96013 78629 90201 90658 75749 63712 95133 92073 80490 89877 81166 82136 72650 98537 53831 100000 83178 88710 67051 56216 86310 54900 85821 73949 96294 77433 82246 59377 66800 97059 31200 80248 60812 86998 78021 71036 75870 64119 77100 58439 75098 91742 89709 86083 80711 105413 105827 89861 93185 108714 93110 64314 97383 114941 102784 100011 96727 98523 81822 116194 120705 115834 106431 116751 110003 122251 103238 103139 101615 LEUCINE (M-H)- 201777 200074 140787 156853 180992 216597 94937 247368 158362 176071 186551 252828 71959 224325 143871 130834 196521 281015 119012 86423 107846 126682 123537 147585 170724 104250 131329 111696 133658 98703 78536 211916 41715 165667 166232 213330 129313 221394 103329 46856 211979 269010 180152 151553 165991 130828 83626 113779 319247 428841 245333 255328 63120 123817 150801 170524 162041 250187 378811 248701 165064 200531 251055 135138 205617 190793 111012 145642 234709 189148 183190 269409 143478 187567 199624 150112 273587 219290 167569 182738 73367 128016 141290 88113 121864 176207 229680 218082 204832 151739 90506 141205 69300 121222 172041 122760 196731 237878 92392 190972 120507 136320 239592 115874 158521 140070 89772 175557 175027 206067 215187 LINOLEIC ACID (M-H)- 1732291 1963356 1796012 2815833 1437313 1775586 1839612 1940317 1973178 2559024 1516955 2680810 2471966 3153916 3473572 3086349 2195508 3319692 2336298 2434746 3540976 3915883 2133279 3262742 2054470 2634598 3007675 2110691 3444890 2927839 2743981 6432716 3074617 3613099 3710117 2005449 2484921 4384179 2336937 6963235 3997973 2923702 4488818 3157593 4187891 3435594 5076895 4151561 3459168 2158404 1366251 4022271 1852245 5369160 2841097 1617665 3886659 4747512 2623524 1911051 3877903 4918226 3589781 3400977 7613293 3417367 1608797 1437972 4859131 2324879 2033494 4906361 3416077 5591938 1724682 4508432 3581964 3570175 2238225 2541129 1902437 3005458 2575734 2092508 2767881 3675350 4261278 3345295 3664180 4271694 3966420 4196972 3120661 7350612 2585211 4364606 4237832 2670356 2883954 3988118 719797 1983581 3110081 3596643 4246112 6932933 6294728 2071566 3593121 4234500 2653824 3895892 LYSINE (M-H)- 20328 18075 16748 13675 25582 10000 22164 3238 17552 29734 5754 12205 16869 6709 9177 3376 22752 7213 19266 13159 7220 11905 7965 10872 11333 14560 16939 8905 15615 8013 4163 30307 10570 9195 10163 10572 16438 8121 24374 13188 11275 8676 12352 16715 9876 11351 18418 9651 10466 11954 18434 14840 16438 8854 10882 8240 9292 13194 13650 12216 13726 14731 17019 21910 10577 8062 9869 14041 12604 18343 21440 11351 14672 13523 10141 9483 11323 9676 10192 15759 16590 10609 18481 15838 16639 19815 31586 14328 11975 15369 12714 11110 15202 13695 14813 17198 20928 21675 13732 14052 10250 6560 18399 14962 23081 12258 13078 24150 13808 11199 14809 MANDELIC ACID (M-H)- 2185 41105 27034 57159 13776 3225 14593 5978 54050 6598 26962 11782 23366 33744 3967 11465 17610 15559 16785 26506 4489 4920 5737 21709 7817 24000 5301 20994 26115 28210 22995 9826 4637 9260 25912 6929 22187 24640 4933 31576 27646 9309 7599 9910 14529 18718 14396 27147 7760 24456 6734 4440 5470 48089 13490 27022 30910 16127 11300 16191 2261 5298 4762 4855 2505 1412 1691 7582 4859 15857 4384 3995 2414 7407 METHYL BETA-D-GALACTOSIDE (M+HCOO)- 7898 18453 15765 21605 10847 27351 11445 2433 9641 21876 12055 21388 6058 1500 10379 23679 13609 2393 10955 15589 9519 22042 14347 3219 7800 21019 9866 17610 9014 3696 2429 13690 13933 13697 8238 14170 11020 8257 14140 15815 21784 30009 15636 8813 18000 10229 11662 10004 26399 9497 14773 8585 5543 21877 8832 21810 17311 19563 2650 21917 25061 25103 22263 15431 5338 14427 5250 4391 21526 14877 16011 26369 11741 15464 3117 5208 22378 10225 10691 22315 13390 12800 10592 16307 7958 15657 8544 10927 12892 12987 9601 2070 9961 6116 15432 6690 7123 8716 11822 14344 23515 N-ACETYL-L-PHENYLALANINE (M-H)- 250094 203419 175449 162247 177268 113406 188297 93319 212880 79090 12823 147429 120355 170375 83908 118502 56352 157865 307082 159457 79053 132963 71020 175326 72880 183301 79669 100915 104537 111023 96245 73089 100716 61518 57887 103690 91742 120222 104843 101479 110172 74215 45680 153748 86934 122411 132511 128409 52564 173106 140465 80411 61249 63069 79256 63458 51821 168448 110366 80695 105881 109557 75700 60447 70658 65366 109607 97670 67769 93525 72300 87788 65982 81001 125118 98259 110242 140973 60558 101028 65722 132521 108144 111175 142276 167836 71818 57573 108667 53662 198842 91112 120553 106140 148910 133178 114893 59998 83428 141801 108094 103489 174052 76900 215578 136281 153672 85728 110040 OXALIC ACID (M-H)- 63281 55964 47024 28270 48854 18951 63165 14099 6302 16052 13150 56227 12959 52356 9036 32762 22535 64062 11607 63359 24933 40243 26160 70024 14603 53756 8542 18109 22195 47195 26198 66898 77305 52746 38232 48885 54434 23320 26285 62086 75409 57652 58408 72403 25309 26494 46202 49532 37798 61818 60115 57992 18487 37981 35912 55471 67245 39828 22667 66167 38800 68269 36526 74816 56262 59208 39015 53177 71972 76121 67840 46157 64879 72372 46067 46568 72200 42700 32797 43233 14671 48825 56642 55740 35204 90812 16740 35524 66598 24261 30513 54934 35675 30236 51770 16274 38783 13322 70546 52634 46208 32341 47404 42285 54250 30317 15331 40276 OXALOACETIC ACID (M-H)-[-H2O] 2935 15576 16959 14213 7533 4259 3452 2467 17869 1842 11704 3038 2501 4978 1491 4612 5552 6212 4673 2741 8967 1819 12903 6592 15705 5022 4667 10551 1372 11970 1547 1075 3144 PALMITIC ACID (M-H)- 2353668 1687404 2230449 2490194 1895230 1490611 2126646 1982783 2721646 2334231 2275173 2129568 2991305 2542165 3462026 3011680 3027122 2991018 2962030 1986150 3141759 3297069 2122951 2991193 2193597 2489120 2757259 2026661 4320880 3416085 3343144 5259918 3691847 4094807 3996834 2881671 3711888 4395085 2929810 7062981 4398195 3137095 4236880 4280007 3171419 4202304 6242714 5108459 4090257 2964993 2242252 4929315 2348750 6145754 3671075 2465232 4441193 5719341 3911895 2846699 5698745 4890572 5229178 4799702 11600000 4073232 2427763 5211730 5043533 3058915 2683170 5319573 5009179 5330000 2120899 4954092 4388077 4505600 2748053 2976127 3015349 3069846 3771085 3183727 3821363 3059129 3612964 3778422 4443881 3908095 3831044 5354661 3187209 7603110 2715407 3927917 3803640 2890904 3519204 3690113 5239990 2325465 3700517 4265448 4904477 7169320 7400000 4300185 4219021 4341014 3230035 4154601 PALMITOLEIC ACID (M-H)- 911135 827015 877548 1272964 726765 728058 1025931 901184 1066504 886395 853442 1001289 1755368 1035004 2969016 1082092 1090834 1193923 1284526 665564 2054779 1716234 1301935 1152636 985700 983674 2248081 830708 2043615 1180875 1116473 3850356 1824622 2580778 1818255 1285550 1713642 2447593 1208669 4216279 2047374 1053342 1779182 1861959 2516941 1616427 2792369 2137652 1473821 1235207 633839 2328122 947627 4100539 1150354 849096 1867601 2711082 1280180 1321399 2103392 2122936 1989779 2147848 7630617 1606852 983831 3284131 2946906 921938 967392 3254436 2432082 3963794 1182310 2587721 2701427 1621056 998493 1472623 859474 2069652 1338645 1147120 1308539 1624276 2150645 1194387 2187508 1620098 1536410 1683242 1483706 3030915 1070142 1729856 1983707 1305686 1322332 1486281 2133759 689446 1965114 1029287 2339173 5846351 5151764 2702807 1282806 1578661 1275461 1595043 PANTOTHENIC ACID (M+CL)- 10312 10042 13410 13495 23603 13217 13231 8407 8916 5308 9726 10364 6317 9650 3029 2639 10340 10810 16319 5545 9736 13223 8077 17041 13419 8457 7851 12593 9932 7525 16244 10151 8547 5172 18486 10329 9709 8440 7271 4640 8479 10030 6602 11462 1639 14417 10799 3026 8207 6056 9883 13534 12110 9235 9005 1571 12202 14413 11081 8759 7934 15665 13082 10621 4649 3006 4060 5911 11189 7708 9417 4621 7386 12874 19694 20852 16446 19603 PANTOTHENIC ACID (M-H)- 240687 235591 348774 249585 517830 245469 387520 369930 506958 278434 503722 184728 107964 408914 181053 317031 288005 243559 360452 147738 76357 244369 116215 287889 110454 180170 143070 164050 330187 202541 282252 388830 306264 432068 46840 139116 191421 334811 384084 51669 204227 158140 32300 143563 215699 151636 60422 504527 96237 202144 234160 355637 170331 161516 193259 230795 139207 160216 199487 402657 555816 111943 250142 564782 296664 209535 151850 315907 70267 258208 306869 477486 251332 443392 152390 98854 187629 118216 272823 328864 130562 245801 194068 178525 121071 170368 188608 529393 252676 70524 64312 117113 52269 173705 142708 131614 174535 138907 111231 376685 91964 72759 121848 138498 192071 215937 218001 266590 151961 346983 151801 262164 PHENYLALANINE (M-H)- 702485 662435 717982 650958 599816 533143 718384 397380 637516 355851 387913 667085 604556 614028 495785 483062 548133 628764 759363 647948 575134 537611 567315 628970 550862 685171 597770 485353 546191 554521 380484 477369 535325 542230 177234 574048 562744 511264 606879 164601 504286 635023 217122 487591 718000 473000 177000 596544 185658 564292 252788 210428 610187 389304 563271 516212 607986 504330 1110992 710143 696975 619797 669238 736241 648151 661964 642810 637775 473349 611098 673492 669278 618096 686536 689190 401740 606387 704356 507108 650139 720780 627739 511958 613504 627602 556254 544921 665422 751243 585454 491473 522503 493557 765057 462406 557735 516000 610000 622000 508370 437000 452935 681000 609000 568000 600000 485000 696000 755000 556000 487418 503673 S-ADENOSYL-L-HOMOCYSTEINE (M-H)- 6283 1656 11359 1934 5367 4931 5674 5104 3312 9887 1669 5718 1816 7313 8235 3476 2772 2311 3369 3068 4710 4623 2367 2099 3507 1297 1360 2371 4458 4404 3788 2841 3888 3993 1670 4715 5217 3260 3385 2066 2815 7576 3334 3106 4437 4195 3882 5840 3471 11898 3365 2857 1948 2928 7276 2648 6265 4202 5468 2322 2377 2180 2071 7395 11690 11033 7153 7495 3231 5984 10088 3251 1490 4785 3410 2993 7272 4161 6419 10100 5598 3104 2194 2958 2395 3073 4250 7492 2387 2172 3570 4503 5010 5972 4514 5869 10311 4112 3997 2558 SEBACIC ACID (M-H)- 12649 14661 14701 20239 17258 11785 14847 16504 13917 18595 24501 28115 22636 25342 15387 16454 22404 25601 17429 22182 14382 17764 13711 24964 13495 26761 15074 19241 16776 20681 14173 19029 17119 24639 18039 16994 28606 31351 19014 36649 21613 16446 16653 12233 18779 34679 51808 30327 18602 16943 19995 23427 19803 22162 11784 20399 16188 17318 26669 15585 21308 28073 18867 18099 20224 14657 13343 18354 21113 15026 34891 14542 19239 15919 18009 39249 14887 21441 17231 16640 19202 19646 18898 21696 21674 15094 16064 17769 25093 20344 35118 20685 15819 20043 27699 14689 22152 18903 17487 16273 17465 12640 17679 17042 18357 21404 25190 25485 14818 16260 16749 15309 STEARIC ACID (M-H)- 587438 652340 575120 621596 515365 525493 593602 602264 668755 687688 1039502 595837 655022 632504 820470 698333 808098 601651 787350 876858 864677 780141 556578 601138 685845 535648 874594 552823 1244373 875929 939873 1112454 674718 833540 832115 597974 796010 656466 739608 1971836 797056 716628 659077 900644 730158 679544 1170549 1184211 818497 563191 530039 1015967 475083 811623 1027257 652960 683731 1118344 625430 639743 785931 674893 866784 756555 6400000 661149 495433 734997 1140592 710867 850117 881164 943136 1580000 622707 661169 766838 590458 668227 586206 641097 730835 861966 681768 729175 712327 2049648 1057148 833875 1382295 722904 973683 720531 1259104 676474 741909 631614 715176 648945 970381 694596 491838 946067 966487 958046 2490233 1540000 949746 824299 848918 560240 803589 SUCCINIC ACID (M-H)- 541627 1230070 619018 498052 427010 428840 480236 663000 365393 597428 535167 1069600 354267 425078 709071 617818 518135 626968 520297 461414 309451 550483 511498 710931 415987 587181 442625 472399 469972 522429 495118 495274 959138 451460 375147 488412 380796 704409 436274 197657 680818 341000 168949 339273 744867 633265 374801 723521 505000 576322 450192 329000 534595 891859 589829 484891 370710 493009 604635 554760 403566 185885 441058 465291 442470 509521 407978 548833 286433 517000 451490 178339 370431 734067 611492 309091 530108 653334 585015 451769 1097955 217057 568000 391205 416000 409284 321000 254825 457381 481792 290962 448585 469903 209015 432093 405567 431202 453707 422942 355890 446315 370913 618748 474724 297902 412000 354000 443958 278802 417000 443502 325598 TAURINE (M-H)- 14548 22111 30355 33144 19113 35998 23830 12347 23325 39090 25257 27426 31838 31407 50483 34604 21069 75265 31659 39942 22269 48838 16531 42072 43694 43784 29770 9547 19182 49949 16378 53204 25708 21166 20961 28585 28190 43051 39691 26717 33284 24814 12504 20188 23631 29288 41788 33216 13698 31531 21996 18061 9460 37247 32285 35704 32294 19856 31554 17981 31230 37976 83600 27470 17801 25137 27080 24779 26901 37730 17706 87292 17845 42984 20718 21682 15407 19349 24328 38211 22458 20978 67189 17955 22925 45825 28603 29644 32814 19396 23092 40718 48608 26627 13754 29126 18966 19978 28059 15030 26812 25906 25863 22418 25563 56260 25121 21317 12907 14605 THYMIDINE (M-H)- 85540 66066 58878 57165 78957 48366 74665 43822 55178 29469 4797 39528 65079 46136 34103 56336 18083 56928 69026 42682 65850 67281 78402 47508 73074 44801 43567 40074 51640 49879 34222 64913 70722 68748 52961 48771 168745 97832 165096 150517 227048 198971 45674 56020 132393 91943 58004 209734 48263 63772 295975 247037 409637 225879 283343 305629 191094 260882 276000 171709 152058 252264 170988 150526 223848 281734 243385 217000 171583 248023 258002 214777 170393 293761 239347 235123 184620 197200 176053 114897 74083 76198 200047 232994 86494 103789 183723 240372 138276 221333 267555 275404 295360 90630 248298 184643 211809 220569 237945 213778 144000 225593 100894 54994 37819 72648 TRICARBALLYLIC ACID (M-H)- 35714 36075 29414 50319 44756 52535 23376 27460 27766 19819 6658 31875 61511 25894 40378 26888 20118 70417 27384 45845 23332 67738 32523 71691 25091 63437 17395 58358 39674 29030 63779 25730 52271 34247 45450 68823 39955 28393 53204 47440 56113 40095 91637 116560 91449 97620 163846 57429 75562 141876 217605 147412 38696 42692 70342 91332 36648 62454 63155 54256 30159 14555 10932 27652 37600 80559 34743 36530 81359 97916 47705 30743 17486 82100 39645 68442 16386 24365 100028 26051 64021 23907 25043 53560 35003 32446 52546 70047 41599 32484 19015 37192 56798 26074 46107 33924 29616 32748 26869 83630 98197 5905 54526 22197 22895 21621 39420 34437 20227 TRICARBALLYLIC ACID (M-H)-[-H2O] 17499 16647 62725 17265 37627 11907 26368 7440 33205 36904 21603 28435 24304 14181 59314 20354 37197 13228 7736 28100 12474 32764 44674 13372 62738 31326 17106 10774 51065 18024 11805 13489 21912 30389 11828 45440 21233 22789 22232 8347 40856 40588 40954 48359 72979 13839 32961 52852 116083 59590 17074 7869 22227 28426 12689 92087 23438 26493 16940 53078 4923 68614 27427 18671 9360 26610 70562 59077 44231 27247 21807 34620 27056 12007 26965 12602 29961 22183 49645 26175 27391 18502 19568 20876 4144 34399 30164 43481 20944 52820 55035 29018 7803 57001 6097 12557 79384 6442 75823 TRICOSANOIC ACID (M-H)- 4910 3117 2545 3756 2869 2940 2295 3274 4812 3634 5231 3695 2433 3504 2793 3285 2868 4210 2835 9628 2143 2531 2492 4395 3439 2133 2884 3610 3474 3153 6922 5078 3248 3396 5158 3753 3694 3209 5529 4495 6525 2375 5670 3315 2897 4100 4449 3266 2576 4292 6641 4759 5355 5553 2626 9108 2675 6184 2595 2617 3621 3443 1884 2654 8156 2986 3439 2752 6671 2835 3906 3407 3173 2952 2793 2470 4980 3498 5919 1951 3320 2648 3020 4053 2411 2300 2542 2920 3766 1927 2994 3902 2977 1846 1935 2248 3730 3072 4694 2711 2157 4551 2785 2405 3596 4181 3345 2156 2480 2609 1405 TRYPTOPHAN (2M-H)- 89104 100925 52510 58510 48205 119889 47885 40280 42518 39988 44421 42642 67424 32920 47313 33001 63022 32351 34580 57100 39421 43305 56212 26493 66952 44093 77019 32314 39981 62154 60345 86893 42973 34287 41408 51161 81903 49799 82168 58537 129994 81162 35670 39765 50282 54081 63472 37002 53610 56849 41468 53496 37599 48274 33467 67741 32313 64942 49457 61853 61640 42670 29683 38758 37367 42608 61678 62478 43973 37283 30807 45438 36702 38508 48985 48124 42399 56700 31396 URIC ACID (M-H)- 1043157 860694 758315 409071 740027 659042 981181 457706 423368 417046 634072 397216 333810 1212723 417264 66065 916571 828809 954700 350454 308035 626367 1319433 513618 464270 75892 304254 594112 655857 531297 632425 1141103 495587 1193649 1139869 776830 1004600 823218 508516 815146 500747 939057 596221 821724 761093 607007 691424 509722 925986 828560 849560 981860 1306078 1097981 1465038 708365 167032 1031633 436320 1134356 653807 671000 914004 751651 572945 40548 162168 341697 2592369 542931 744328 466741 610104 689753 359749 924442 321151 558473 664647 1535884 497898 900352 430832 597905 744835 481460 1606541 498354 677430 418498 702962 2193623 692573 688345 636099 528450 1788922 660218 1060668 702301 611014 330734 636040 243078 399027 104014 820690 491029 823087 570397 448486 URIDINE (M-H)- 273434 282023 347341 200055 248313 126773 301130 102437 276102 118150 111128 369716 182175 153251 212130 151686 132611 189370 355038 125155 276400 124951 319499 245140 272876 186191 165743 133468 283913 230454 122948 149285 330687 156139 225686 263045 208307 222044 284861 216071 169469 170921 243897 204900 224825 284551 320118 327901 174135 300810 296536 250715 341346 193701 259427 231864 286736 195748 339694 262748 424373 292223 220428 240748 276807 151814 231385 240112 101406 204421 212974 343725 224003 242077 311014 230109 349231 335823 244635 330853 391282 233800 171737 228999 222915 346511 339721 352691 212295 431145 266473 281214 259652 211585 286212 267605 308301 219798 378747 287853 314018 344921 324114 319875 190420 257105 147779 242603 378761 316749 298579 221528 URSODIOL (M+HCOO)- 2632 3853 2957 2018 2663 4383 3059 1930 3338 18486 12022 3816 39015 2932 38965 5935 25608 3643 8920 3700 7095 24671 5825 28611 3275 7640 2216 5007 8574 2560 6771 2681 32091 4327 4581 11828 2621 6015 8296 1330 35164 2446 1446 255687 3685 6269 8481 350140 30400 95208 6506 212090 11164 6759 6547 40800 3746 3234 33055 2245 2933 105052 70824 8406 71166 95050 7996 3716 3805 135074 2229 4833 126876 3450 3535 10629 8208 7267 3582 97813 283861 5039 10900 61210 7340 14905 2713 2893 URSODIOL (M-H)- 15473 19193 40322 35614 18388 23082 611284 188623 67913 25491 331232 34168 33283 66931 35840 155067 17514 53290 22732 48167 118437 44628 397964 100392 56645 88240 215469 15982 90006 121609 64846 81939 371330 173592 50627 85104 45499 41296 74726 240770 83585 172442 50175 136347 67477 98922 190471 25078 120394 55528 32250 73252 41566 30081 60855 40581 108319 81271 237248 47791 65682 57919 79057 96103 49872 74848 39538 37447 87542 11207 98913 52974 67070 28231 268027 106496 451057 492056 112751 23303 38013 372437 31570 29224 66183 17824 470448 20121 29884 102987 99425 109353 45642 416017 42577 83663 101696 403329 299710 138894 133538 86801 121082 XANTHURENIC ACID (M-H)- 1406 2146 2960 1254 1685 2024 3200 4286 45056 1737 7669 2019 2352 2442 2201 2689 5316 5676 8789 1915 2278 4558 1641 2153 7224 3441 2970 5137 11048 4225 3959 5370 2019 2780 6877 20807 5340 7534 3495 11328 5677 26045 2468 2227 2287 6117 4985 24193 2621 83086 2176 4099 3552 2292 9623 12736 2765 2129 5416 29064 2735 6317 3309 1365 2846 1478 3497 5373 1424 3211 3664 2599 ZEATIN [ISTD] (M-H)- 490378 430948 492328 455196 437421 446261 516038 398072 474454 423793 402531 426728 422549 411569 462215 426526 450954 425445 480820 421718 472329 442789 492873 444231 462485 438655 445491 411287 462369 430100 415782 493650 444906 458440 460911 491354 465949 409199 454588 455647 444762 458707 433031 462835 452577 425348 462051 374896 433463 470821 459299 436232 469398 430467 475470 456261 479384 400279 465182 441605 446201 427231 491134 465070 439000 458023 438060 466071 433686 438894 422816 587916 372021 299697 457344 339893 450703 437706 452388 483193 413831 444595 435551 483040 473924 442230 431832 466883 496575 464538 428531 443026 460374 470189 415152 461317 456567 434318 433601 455436 407845 397991 422302 455727 449060 452121 447593 464114 454852 419906 409555 398237 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 18:0 LYSO-PE (M-H)- 481.3163 22.699 9547068 3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)- 162.0518 1.632 1662 4-PYRIDOXIC ACID (M-H)- 183.0526 1.908 6723 5'-METHYLTHIOADENOSINE (M+CL)- 297.0894 4.525 439176 ADIPIC ACID (M-H)- 146.0578 3.56 196 ALPHA-LINOLENIC ACID (M+HCOO)- 278.2221 22.875 5280934 ASPARTIC ACID (M-H)- 133.0375 0.609 5960 BEHENIC ACID (M-H)- 340.3337 24.123 8215 BENZOIC ACID (M-H)- 122.0365 4.991 243 CHOLIC ACID (2M-H)- 408.2869 20.361 221493 CHOLIC ACID (M+CL)- 408.2867 20.362 221493 CHOLIC ACID (M-H)- 408.2868 20.362 221493 CIS-ACONITIC ACID (M-H)- 174.0183 1.509 643757 DEOXYCHOLIC ACID (2M-H)- 392.2911 21.723 222528 DEOXYURIDINE (M+HCOO)- 228.0739 1.71 13712 DOCOSAHEXAENOIC ACID (M-H)- 328.2408 22.726 445580 DUMP (M-H)- 308.0393 1.061 65063 ELAIDIC ACID (M-H)- 282.2562 22.952 637517 EPIBRASSINOLIDE [ISTD] (M+HCOO)- 480.3459 19.847 115196 GLUTAMINE (M-H)- 146.0696 0.636 5961 GLUTARIC ACID (M-H)- 132.0418 2.057 743 GLUTATHIONE (OXIDIZED) (M-H)- 612.1506 1.381 65359 GLYCOCHOLIC ACID (2M-H)- 465.3061 18.885 10140 GLYCOCHOLIC ACID (M-H)- 465.309 18.887 10140 HEPTADECANOIC ACID (M-H)- 270.2555 23.037 10465 HEXACOSANOIC ACID (M-H)- 396.3957 25.715 10469 HYODEOXYCHOLIC ACID (M-H)- 392.2936 22.861 5283820 ISOCITRIC ACID (M-H)- 192.0274 0.762 5318532 KYNURENIC ACID (M-H)- 189.0422 4.954 3845 L-HISTIDINE (M-H)- 155.0688 0.633 6274 L-TRYPTOPHAN-15N2 [ISTD] (M-H)- 206.0847 3.663 16217285 L-[15N]ANTHRANILIC ACID [ISTD] (M-H)- 138.0444 5.355 227 LEUCINE (M-H)- 131.094 1.62 6106 LINOLEIC ACID (M-H)- 280.2408 22.75 5280450 LYSINE (M-H)- 146.1046 0.605 5962 MANDELIC ACID (M-H)- 152.0468 5.621 11914 METHYL BETA-D-GALACTOSIDE (M+HCOO)- 194.0773 0.905 94214 N-ACETYL-L-PHENYLALANINE (M-H)- 207.0889 7.7 74839 OXALIC ACID (M-H)- 89.9963 0.656 971 OXALOACETIC ACID (M-H)-[-H2O] 132.0034 0.608 970 PALMITIC ACID (M-H)- 256.2407 22.873 985 PALMITOLEIC ACID (M-H)- 254.225 22.606 445638 PANTOTHENIC ACID (M+CL)- 219.1093 3.242 6613 PANTOTHENIC ACID (M-H)- 219.1106 3.255 6613 PHENYLALANINE (M-H)- 165.0787 2.517 6140 S-ADENOSYL-L-HOMOCYSTEINE (M-H)- 384.1204 1.423 439155 SEBACIC ACID (M-H)- 202.1204 12.979 5192 STEARIC ACID (M-H)- 284.2717 23.211 5281 SUCCINIC ACID (M-H)- 118.0267 1.329 1110 TAURINE (M-H)- 125.0144 0.633 1123 THYMIDINE (M-H)- 242.09 2.774 5789 TRICARBALLYLIC ACID (M-H)- 176.0312 1.348 14925 TRICARBALLYLIC ACID (M-H)-[-H2O] 176.0316 1.346 14925 TRICOSANOIC ACID (M-H)- 354.3483 24.435 17085 TRYPTOPHAN (2M-H)- 204.0865 3.662 6305 URIC ACID (M-H)- 168.0281 1.067 1175 URIDINE (M-H)- 244.0695 1.379 6029 URSODIOL (M+HCOO)- 392.2915 21.617 31401 URSODIOL (M-H)- 392.2917 21.719 31401 XANTHURENIC ACID (M-H)- 205.0361 4.576 5699 ZEATIN [ISTD] (M-H)- 219.112 3.941 449093 METABOLITES_END #END