#METABOLOMICS WORKBENCH HaileyHeil_20181015_100300 DATATRACK_ID:1541 STUDY_ID:ST001088 ANALYSIS_ID:AN001773 PROJECT_ID:PR000727 VERSION 1 CREATED_ON November 5, 2018, 2:12 pm #PROJECT PR:PROJECT_TITLE GC analysis of crab megalopae and juveniles in response to ocean acidification PR:PROJECT_SUMMARY The objective of the study was to examine the physiological and metabolic PR:PROJECT_SUMMARY response of crab megalopae and juveniles to ocean acidification treatment. PR:INSTITUTE University of California, Davis PR:DEPARTMENT Genome and Biomedical Sciences Facility PR:LABORATORY WCMC Metabolomics Core PR:LAST_NAME Fiehn PR:FIRST_NAME Oliver PR:ADDRESS 1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis, PR:ADDRESS CA 95616 PR:EMAIL ofiehn@ucdavis.edu PR:PHONE (530) 754-8258 #STUDY ST:STUDY_TITLE Physiological and metabolic response of crab megalopae and juveniles to ocean ST:STUDY_TITLE acidification ST:STUDY_SUMMARY The objective of the study was to examine the physiological and metabolic ST:STUDY_SUMMARY response of crab megalopae and juveniles to ocean acidification treatment. Four ST:STUDY_SUMMARY treatments were used:high pH, high DO (dissolved oxygen); high pH, low DO; low ST:STUDY_SUMMARY pH, high DO; low pH, low DO ST:INSTITUTE NOAA NWFSC ST:DEPARTMENT CB Division ST:LAST_NAME Nichols ST:FIRST_NAME Krista ST:ADDRESS 1315 East-West Highway Silver Spring, MD 20910 ST:EMAIL krista.nichols@noaa.gov ST:PHONE 206-302-2470 ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 60 #SUBJECT SU:SUBJECT_TYPE Invertebrate SU:SUBJECT_SPECIES Metacarcinus magister SU:TAXONOMY_ID 29965 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - M5B2 TreatmentDuration (days):30 | ph treatment:high | DO treatment:high Treatment=AmbpH_AmbDO; pH_Treatment=7.85; DO_Treatment=8.9; WCMC Number=M5B2_001 SUBJECT_SAMPLE_FACTORS - M11C2 TreatmentDuration (days):30 | ph treatment:high | DO treatment:low Treatment=AmbpH_LowDO; pH_Treatment=7.85; DO_Treatment=3; WCMC Number=M11C2_002 SUBJECT_SAMPLE_FACTORS - M3A7 TreatmentDuration (days):30 | ph treatment:low | DO treatment:high Treatment=LowpH_AmbDO; pH_Treatment=7.45; DO_Treatment=8.9; WCMC Number=M3A7_003 SUBJECT_SAMPLE_FACTORS - M2B6 TreatmentDuration (days):30 | ph treatment:low | DO treatment:high Treatment=LowpH_AmbDO; pH_Treatment=7.45; DO_Treatment=8.9; WCMC Number=M2B6_004 SUBJECT_SAMPLE_FACTORS - M2B3 TreatmentDuration (days):30 | ph treatment:low | DO treatment:high Treatment=LowpH_AmbDO; pH_Treatment=7.45; DO_Treatment=8.9; WCMC Number=M2B3_005 SUBJECT_SAMPLE_FACTORS - M2C1 TreatmentDuration (days):30 | ph treatment:low | DO treatment:high Treatment=LowpH_AmbDO; pH_Treatment=7.45; DO_Treatment=8.9; WCMC Number=M2C1_006 SUBJECT_SAMPLE_FACTORS - M6A6 TreatmentDuration (days):30 | ph treatment:low | DO treatment:low Treatment=LowpH_LowDO; pH_Treatment=7.45; DO_Treatment=3; WCMC Number=M6A6_007 SUBJECT_SAMPLE_FACTORS - M8B2 TreatmentDuration (days):31 | ph treatment:high | DO treatment:high Treatment=AmbpH_AmbDO; pH_Treatment=7.85; DO_Treatment=8.9; WCMC Number=M8B2_008 SUBJECT_SAMPLE_FACTORS - M4B1 TreatmentDuration (days):31 | ph treatment:high | DO treatment:low Treatment=AmbpH_LowDO; pH_Treatment=7.85; DO_Treatment=3; WCMC Number=M4B1_009 SUBJECT_SAMPLE_FACTORS - M3C3 TreatmentDuration (days):31 | ph treatment:low | DO treatment:high Treatment=LowpH_AmbDO; pH_Treatment=7.45; DO_Treatment=8.9; WCMC Number=M3C3_010 SUBJECT_SAMPLE_FACTORS - M3B2 TreatmentDuration (days):31 | ph treatment:low | DO treatment:high Treatment=LowpH_AmbDO; pH_Treatment=7.45; DO_Treatment=8.9; WCMC Number=M3B2_011 SUBJECT_SAMPLE_FACTORS - M3A2 TreatmentDuration (days):31 | ph treatment:low | DO treatment:high Treatment=LowpH_AmbDO; pH_Treatment=7.45; DO_Treatment=8.9; WCMC Number=M3A2_012 SUBJECT_SAMPLE_FACTORS - M2B4 TreatmentDuration (days):31 | ph treatment:low | DO treatment:high Treatment=LowpH_AmbDO; pH_Treatment=7.45; DO_Treatment=8.9; WCMC Number=M2B4_013 SUBJECT_SAMPLE_FACTORS - M1C2 TreatmentDuration (days):31 | ph treatment:low | DO treatment:low Treatment=LowpH_LowDO; pH_Treatment=7.45; DO_Treatment=3; WCMC Number=M1C2_014 SUBJECT_SAMPLE_FACTORS - M6B3 TreatmentDuration (days):31 | ph treatment:low | DO treatment:low Treatment=LowpH_LowDO; pH_Treatment=7.45; DO_Treatment=3; WCMC Number=M6B3_015 SUBJECT_SAMPLE_FACTORS - M1C1 TreatmentDuration (days):31 | ph treatment:low | DO treatment:low Treatment=LowpH_LowDO; pH_Treatment=7.45; DO_Treatment=3; WCMC Number=M1C1_016 SUBJECT_SAMPLE_FACTORS - M10A7_2 TreatmentDuration (days):32 | ph treatment:high | DO treatment:low Treatment=AmbpH_LowDO; pH_Treatment=7.85; DO_Treatment=3; WCMC Number=M10A7_017 SUBJECT_SAMPLE_FACTORS - M6A5 TreatmentDuration (days):32 | ph treatment:low | DO treatment:low Treatment=LowpH_LowDO; pH_Treatment=7.45; DO_Treatment=3; WCMC Number=M6A5_018 SUBJECT_SAMPLE_FACTORS - M1A1 TreatmentDuration (days):32 | ph treatment:low | DO treatment:low Treatment=LowpH_LowDO; pH_Treatment=7.45; DO_Treatment=3; WCMC Number=M1A1_019 SUBJECT_SAMPLE_FACTORS - M1B2 TreatmentDuration (days):32 | ph treatment:low | DO treatment:low Treatment=LowpH_LowDO; pH_Treatment=7.45; DO_Treatment=3; WCMC Number=M1B2_020 SUBJECT_SAMPLE_FACTORS - M1C5 TreatmentDuration (days):32 | ph treatment:low | DO treatment:low Treatment=LowpH_LowDO; pH_Treatment=7.45; DO_Treatment=3; WCMC Number=M1C5_021 SUBJECT_SAMPLE_FACTORS - M11B2_2 TreatmentDuration (days):33 | ph treatment:high | DO treatment:low Treatment=AmbpH_LowDO; pH_Treatment=7.85; DO_Treatment=3; WCMC Number=M11B2_022 SUBJECT_SAMPLE_FACTORS - M2A3 TreatmentDuration (days):33 | ph treatment:low | DO treatment:high Treatment=LowpH_AmbDO; pH_Treatment=7.45; DO_Treatment=8.9; WCMC Number=M2A3_023 SUBJECT_SAMPLE_FACTORS - M5D7 TreatmentDuration (days):30 | ph treatment:high | DO treatment:high Treatment=AmbpH_AmbDO; pH_Treatment=7.85; DO_Treatment=8.9; WCMC Number=M5D7_024 SUBJECT_SAMPLE_FACTORS - M5B3 TreatmentDuration (days):30 | ph treatment:high | DO treatment:high Treatment=AmbpH_AmbDO; pH_Treatment=7.85; DO_Treatment=8.9; WCMC Number=M5B3_025 SUBJECT_SAMPLE_FACTORS - M7C6 TreatmentDuration (days):30 | ph treatment:high | DO treatment:high Treatment=AmbpH_AmbDO; pH_Treatment=7.85; DO_Treatment=8.9; WCMC Number=M7C6_026 SUBJECT_SAMPLE_FACTORS - M10C5 TreatmentDuration (days):30 | ph treatment:high | DO treatment:low Treatment=AmbpH_LowDO; pH_Treatment=7.85; DO_Treatment=3; WCMC Number=M10C5_027 SUBJECT_SAMPLE_FACTORS - M12A1_2 TreatmentDuration (days):31 | ph treatment:high | DO treatment:high Treatment=AmbpH_AmbDO; pH_Treatment=7.85; DO_Treatment=8.9; WCMC Number=M12A1_028 SUBJECT_SAMPLE_FACTORS - M8D2 TreatmentDuration (days):31 | ph treatment:high | DO treatment:high Treatment=AmbpH_AmbDO; pH_Treatment=7.85; DO_Treatment=8.9; WCMC Number=M8D2_029 SUBJECT_SAMPLE_FACTORS - M7D6 TreatmentDuration (days):31 | ph treatment:high | DO treatment:high Treatment=AmbpH_AmbDO; pH_Treatment=7.85; DO_Treatment=8.9; WCMC Number=M7D6_030 SUBJECT_SAMPLE_FACTORS - M3D5 TreatmentDuration (days):31 | ph treatment:low | DO treatment:high Treatment=LowpH_AmbDO; pH_Treatment=7.45; DO_Treatment=8.9; WCMC Number=M3D5_031 SUBJECT_SAMPLE_FACTORS - M1C4 TreatmentDuration (days):31 | ph treatment:low | DO treatment:low Treatment=LowpH_LowDO; pH_Treatment=7.45; DO_Treatment=3; WCMC Number=M1C4_032 SUBJECT_SAMPLE_FACTORS - M6D2 TreatmentDuration (days):31 | ph treatment:low | DO treatment:low Treatment=LowpH_LowDO; pH_Treatment=7.45; DO_Treatment=3; WCMC Number=M6D2_033 SUBJECT_SAMPLE_FACTORS - M12D3 TreatmentDuration (days):32 | ph treatment:high | DO treatment:high Treatment=AmbpH_AmbDO; pH_Treatment=7.85; DO_Treatment=8.9; WCMC Number=M12D3_034 SUBJECT_SAMPLE_FACTORS - M10B5 TreatmentDuration (days):32 | ph treatment:high | DO treatment:low Treatment=AmbpH_LowDO; pH_Treatment=7.85; DO_Treatment=3; WCMC Number=M10B5_035 SUBJECT_SAMPLE_FACTORS - M2C4 TreatmentDuration (days):32 | ph treatment:low | DO treatment:high Treatment=LowpH_AmbDO; pH_Treatment=7.45; DO_Treatment=8.9; WCMC Number=M2C4_036 SUBJECT_SAMPLE_FACTORS - M3D6 TreatmentDuration (days):32 | ph treatment:low | DO treatment:high Treatment=LowpH_AmbDO; pH_Treatment=7.45; DO_Treatment=8.9; WCMC Number=M3D6_037 SUBJECT_SAMPLE_FACTORS - M4D4 TreatmentDuration (days):33 | ph treatment:high | DO treatment:low Treatment=AmbpH_LowDO; pH_Treatment=7.85; DO_Treatment=3; WCMC Number=M4D4_038 SUBJECT_SAMPLE_FACTORS - M1D7 TreatmentDuration (days):33 | ph treatment:low | DO treatment:low Treatment=LowpH_LowDO; pH_Treatment=7.45; DO_Treatment=3; WCMC Number=M1D7_039 SUBJECT_SAMPLE_FACTORS - M6C2 TreatmentDuration (days):33 | ph treatment:low | DO treatment:low Treatment=LowpH_LowDO; pH_Treatment=7.45; DO_Treatment=3; WCMC Number=M6C2_040 SUBJECT_SAMPLE_FACTORS - M1D1 TreatmentDuration (days):33 | ph treatment:low | DO treatment:low Treatment=LowpH_LowDO; pH_Treatment=7.45; DO_Treatment=3; WCMC Number=M1D1_041 SUBJECT_SAMPLE_FACTORS - M7A5 TreatmentDuration (days):33 | ph treatment:high | DO treatment:high Treatment=AmbpH_AmbDO; pH_Treatment=7.85; DO_Treatment=8.9; WCMC Number=M7A5_042 SUBJECT_SAMPLE_FACTORS - M10A7 TreatmentDuration (days):32 | ph treatment:high | DO treatment:low Treatment=AmbpH_LowDO; pH_Treatment=7.85; DO_Treatment=3; WCMC Number=M10A7_043 SUBJECT_SAMPLE_FACTORS - M11B2 TreatmentDuration (days):33 | ph treatment:high | DO treatment:low Treatment=AmbpH_LowDO; pH_Treatment=7.85; DO_Treatment=3; WCMC Number=M11B2_044 SUBJECT_SAMPLE_FACTORS - M6B6 TreatmentDuration (days):33 | ph treatment:low | DO treatment:low Treatment=LowpH_LowDO; pH_Treatment=7.45; DO_Treatment=3; WCMC Number=M6B6_045 SUBJECT_SAMPLE_FACTORS - M12A1 TreatmentDuration (days):31 | ph treatment:high | DO treatment:high Treatment=AmbpH_AmbDO; pH_Treatment=7.85; DO_Treatment=8.9; WCMC Number=M12A1_046 SUBJECT_SAMPLE_FACTORS - M10D2 TreatmentDuration (days):31 | ph treatment:high | DO treatment:low Treatment=AmbpH_LowDO; pH_Treatment=7.85; DO_Treatment=3; WCMC Number=M10D2_047 SUBJECT_SAMPLE_FACTORS - M11A2 TreatmentDuration (days):31 | ph treatment:high | DO treatment:low Treatment=AmbpH_LowDO; pH_Treatment=7.85; DO_Treatment=3; WCMC Number=M11A2_048 SUBJECT_SAMPLE_FACTORS - M4D5 TreatmentDuration (days):31 | ph treatment:high | DO treatment:low Treatment=AmbpH_LowDO; pH_Treatment=7.85; DO_Treatment=3; WCMC Number=M4D5_049 SUBJECT_SAMPLE_FACTORS - M2C6 TreatmentDuration (days):31 | ph treatment:low | DO treatment:high Treatment=LowpH_AmbDO; pH_Treatment=7.45; DO_Treatment=8.9; WCMC Number=M2C6_050 SUBJECT_SAMPLE_FACTORS - M2A1 TreatmentDuration (days):31 | ph treatment:low | DO treatment:high Treatment=LowpH_AmbDO; pH_Treatment=7.45; DO_Treatment=8.9; WCMC Number=M2A1_051 SUBJECT_SAMPLE_FACTORS - M6C3 TreatmentDuration (days):31 | ph treatment:low | DO treatment:low Treatment=LowpH_LowDO; pH_Treatment=7.45; DO_Treatment=3; WCMC Number=M6C3_052 SUBJECT_SAMPLE_FACTORS - M12B3 TreatmentDuration (days):32 | ph treatment:high | DO treatment:high Treatment=AmbpH_AmbDO; pH_Treatment=7.85; DO_Treatment=8.9; WCMC Number=M12B3_053 SUBJECT_SAMPLE_FACTORS - M7D5 TreatmentDuration (days):32 | ph treatment:high | DO treatment:high Treatment=AmbpH_AmbDO; pH_Treatment=7.85; DO_Treatment=8.9; WCMC Number=M7D5_054 SUBJECT_SAMPLE_FACTORS - M11D3 TreatmentDuration (days):32 | ph treatment:high | DO treatment:low Treatment=AmbpH_LowDO; pH_Treatment=7.85; DO_Treatment=3; WCMC Number=M11D3_055 SUBJECT_SAMPLE_FACTORS - M10D3 TreatmentDuration (days):32 | ph treatment:high | DO treatment:low Treatment=AmbpH_LowDO; pH_Treatment=7.85; DO_Treatment=3; WCMC Number=M10D3_056 SUBJECT_SAMPLE_FACTORS - M2B7 TreatmentDuration (days):32 | ph treatment:low | DO treatment:high Treatment=LowpH_AmbDO; pH_Treatment=7.45; DO_Treatment=8.9; WCMC Number=M2B7_057 SUBJECT_SAMPLE_FACTORS - M8C1 TreatmentDuration (days):33 | ph treatment:high | DO treatment:high Treatment=AmbpH_AmbDO; pH_Treatment=7.85; DO_Treatment=8.9; WCMC Number=M8C1_058 SUBJECT_SAMPLE_FACTORS - M12B4 TreatmentDuration (days):33 | ph treatment:high | DO treatment:high Treatment=AmbpH_AmbDO; pH_Treatment=7.85; DO_Treatment=8.9; WCMC Number=M12B4_059 SUBJECT_SAMPLE_FACTORS - M11A7 TreatmentDuration (days):32 | ph treatment:high | DO treatment:low Treatment=AmbpH_LowDO; pH_Treatment=7.85; DO_Treatment=3; WCMC Number=M11A7_060 #COLLECTION CO:COLLECTION_SUMMARY After completing the required treatment time of 30-33 days, each crab was frozen CO:COLLECTION_SUMMARY at -80C and shipped to the West Coast Metabolomics Center. CO:SAMPLE_TYPE Muscle Tissue #TREATMENT TR:TREATMENT_SUMMARY Four treatments were used:high pH, high DO (dissolved oxygen); high pH, low DO; TR:TREATMENT_SUMMARY low pH, high DO; low pH, low DO. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Crabs were removed from -80°C. 15 mg of muscle tissue was removed from each SP:SAMPLEPREP_SUMMARY crab and placed in a 2 mL eppendorph tube. 2 x 3mm grinding beads were added to SP:SAMPLEPREP_SUMMARY each sample. 225 µL of methanol with quality control standards were added to SP:SAMPLEPREP_SUMMARY each sample. Samples were ground for 30 seconds at 1500 rpm using a GenoGrinder. SP:SAMPLEPREP_SUMMARY 750 µL of methyl-tertbutyl ether (MTBE) was added to each sample. Samples were SP:SAMPLEPREP_SUMMARY vortexed for 10 seconds and then shaked at 4°C for 6 minutes. 188 µL of LC-MS SP:SAMPLEPREP_SUMMARY grade water was added to each sample. Samples were vortexed for 10 seconds and SP:SAMPLEPREP_SUMMARY then centrifuged for 2 minutes at 14,000 rcf. The top, organic layer was split SP:SAMPLEPREP_SUMMARY into two 350 µL aliquots, one submitted to lipidomics analysis and one saved SP:SAMPLEPREP_SUMMARY for backup. The bottom layer was split into two 125 µL aliquots, one submitted SP:SAMPLEPREP_SUMMARY to GC analysis and one saved as a backup. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 7890A CH:COLUMN_NAME Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um) CH:FLOW_RATE 1 mL/min CH:COLUMN_TEMPERATURE 50-330 CH:INJECTION_TEMPERATURE 50°C ramped to 250°C by 12°C s-1 CH:SAMPLE_INJECTION 0.5 uL CH:OVEN_TEMPERATURE 50°C for 1 min, then ramped at 20°C min-1 to 330°C, held constant for 5 min #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Leco Pegasus HT TOF MS:INSTRUMENT_TYPE GC-TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:ION_SOURCE_TEMPERATURE 250°C MS:IONIZATION_ENERGY -70 eV MS:DATAFORMAT .peg, .txt, .cdf MS:RESOLUTION_SETTING 17 spectra/sec MS:SCANNING_RANGE 80-500 Da #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak Height MS_METABOLITE_DATA_START Samples M12A1 M12A1 M12B3 M12B4 M12D3 M5B2 M5B3 M5D7 M7A5 M7C6 M7D5 M7D6 M8B2 M8C1 M8D2 M10A7 M10A7 M10B5 M10C5 M10D2 M10D3 M11A2 M11A7 M11B2 M11B2 M11C2 M11D3 M4B1 M4D4 M4D5 M2A1 M2A3 M2B3 M2B4 M2B6 M2B7 M2C1 M2C4 M2C6 M3A2 M3A7 M3B2 M3C3 M3D5 M3D6 M1A1 M1B2 M1C1 M1C2 M1C4 M1C5 M1D1 M1D7 M6A5 M6A6 M6B3 M6B6 M6C2 M6C3 M6D2 Factors TreatmentDuration (days):31 | ph treatment:high | DO treatment:high TreatmentDuration (days):31 | ph treatment:high | DO treatment:high TreatmentDuration (days):32 | ph treatment:high | DO treatment:high TreatmentDuration (days):33 | ph treatment:high | DO treatment:high TreatmentDuration (days):32 | ph treatment:high | DO treatment:high TreatmentDuration (days):30 | ph treatment:high | DO treatment:high TreatmentDuration (days):30 | ph treatment:high | DO treatment:high TreatmentDuration (days):30 | ph treatment:high | DO treatment:high TreatmentDuration (days):33 | ph treatment:high | DO treatment:high TreatmentDuration (days):30 | ph treatment:high | DO treatment:high TreatmentDuration (days):32 | ph treatment:high | DO treatment:high TreatmentDuration (days):31 | ph treatment:high | DO treatment:high TreatmentDuration (days):31 | ph treatment:high | DO treatment:high TreatmentDuration (days):33 | ph treatment:high | DO treatment:high TreatmentDuration (days):31 | ph treatment:high | DO treatment:high TreatmentDuration (days):32 | ph treatment:high | DO treatment:low TreatmentDuration (days):32 | ph treatment:high | DO treatment:low TreatmentDuration (days):32 | ph treatment:high | DO treatment:low TreatmentDuration (days):30 | ph treatment:high | DO treatment:low TreatmentDuration (days):31 | ph treatment:high | DO treatment:low TreatmentDuration (days):32 | ph treatment:high | DO treatment:low TreatmentDuration (days):31 | ph treatment:high | DO treatment:low TreatmentDuration (days):32 | ph treatment:high | DO treatment:low TreatmentDuration (days):33 | ph treatment:high | DO treatment:low TreatmentDuration (days):33 | ph treatment:high | DO treatment:low TreatmentDuration (days):30 | ph treatment:high | DO treatment:low TreatmentDuration (days):32 | ph treatment:high | DO treatment:low TreatmentDuration (days):31 | ph treatment:high | DO treatment:low TreatmentDuration (days):33 | ph treatment:high | DO treatment:low TreatmentDuration (days):31 | ph treatment:high | DO treatment:low TreatmentDuration (days):31 | ph treatment:low | DO treatment:high TreatmentDuration (days):33 | ph treatment:low | DO treatment:high TreatmentDuration (days):30 | ph treatment:low | DO treatment:high TreatmentDuration (days):31 | ph treatment:low | DO treatment:high TreatmentDuration (days):30 | ph treatment:low | DO treatment:high TreatmentDuration (days):32 | ph treatment:low | DO treatment:high TreatmentDuration (days):30 | ph treatment:low | DO treatment:high TreatmentDuration (days):32 | ph treatment:low | DO treatment:high TreatmentDuration (days):31 | ph treatment:low | DO treatment:high TreatmentDuration (days):31 | ph treatment:low | DO treatment:high TreatmentDuration (days):30 | ph treatment:low | DO treatment:high TreatmentDuration (days):31 | ph treatment:low | DO treatment:high TreatmentDuration (days):31 | ph treatment:low | DO treatment:high TreatmentDuration (days):31 | ph treatment:low | DO treatment:high TreatmentDuration (days):32 | ph treatment:low | DO treatment:high TreatmentDuration (days):32 | ph treatment:low | DO treatment:low TreatmentDuration (days):32 | ph treatment:low | DO treatment:low TreatmentDuration (days):31 | ph treatment:low | DO treatment:low TreatmentDuration (days):31 | ph treatment:low | DO treatment:low TreatmentDuration (days):31 | ph treatment:low | DO treatment:low TreatmentDuration (days):32 | ph treatment:low | DO treatment:low TreatmentDuration (days):33 | ph treatment:low | DO treatment:low TreatmentDuration (days):33 | ph treatment:low | DO treatment:low TreatmentDuration (days):32 | ph treatment:low | DO treatment:low TreatmentDuration (days):30 | ph treatment:low | DO treatment:low TreatmentDuration (days):31 | ph treatment:low | DO treatment:low TreatmentDuration (days):33 | ph treatment:low | DO treatment:low TreatmentDuration (days):33 | ph treatment:low | DO treatment:low TreatmentDuration (days):31 | ph treatment:low | DO treatment:low TreatmentDuration (days):31 | ph treatment:low | DO treatment:low xylitol 718 2277 1393 1455 2657 1180 1862 1316 1744 3711 769 638 1102 2849 415 1330 972 1966 1715 1021 1757 592 1306 1356 1043 1251 1735 1333 1736 600 954 755 1606 1526 1627 2222 1236 1256 553 1893 438 1854 1583 619 1680 5542 555 1198 1178 446 1517 1501 2098 1327 1430 3105 1198 2645 1059 1828 xanthurenic acid 302 1725 3864 1153 929 1549 1806 943 749 831 741 395 830 976 370 1595 612 795 722 644 5653 1051 936 740 445 467 798 689 538 1104 545 945 1617 323 1414 1101 878 1790 756 2408 512 7952 1056 315 947 651 519 606 703 211 3064 565 1054 701 568 495 1437 654 980 1073 xanthosine 48 74 448 371 178 209 282 180 222 479 103 85 205 207 76 332 85 270 280 120 504 71 160 260 70 223 125 153 205 76 191 228 290 154 269 189 296 285 139 632 127 388 139 135 368 349 146 156 240 70 202 217 191 92 240 122 349 391 112 142 xanthine 4395 13283 14886 14529 12566 21511 12770 11268 16209 17271 10469 6375 13043 18645 6560 16778 4500 12613 16458 6635 14575 7712 8607 11973 11814 11132 11440 15773 6218 6073 12732 10668 21983 6190 20476 13819 19125 10838 5884 20386 6923 11941 10170 9762 16157 8816 5833 7017 11322 4978 13254 9594 10590 6915 9646 5966 15577 10229 8151 11402 valine 1784244 551916 336116 511170 955982 402023 714056 665716 633018 441027 618962 1547767 1071591 443247 1731326 393336 1062219 480688 572426 1049047 507848 1253323 599703 301458 1078451 570272 714641 716095 470538 1203622 668182 1202315 583551 1606209 569286 712318 610003 696872 1312550 449393 1229436 702447 938727 1163189 677618 926920 1328212 772987 910208 1618455 811611 771519 760040 1238041 490665 1313424 542756 467185 804791 957659 uridine 2438 8094 10144 22842 9741 23719 20505 13864 14723 18765 9880 2680 9510 14572 2883 18640 2319 11258 17380 7428 17487 5296 10043 19999 6437 12659 21410 9732 18205 4402 7451 9472 19942 3397 19549 11923 16812 12198 8333 19854 4364 16504 6061 6450 13486 9245 3810 8637 12605 3133 14034 12697 12141 5125 11323 4112 22072 13143 8550 10397 uric acid 16132 27855 35538 39980 28977 54000 29642 33018 51331 44019 22030 23618 31135 60668 17733 46455 22494 45695 61116 29005 38269 28081 33567 38267 47573 29646 38117 37089 25590 32003 35306 27557 48089 19485 40210 38551 49291 30485 21407 40354 21314 23813 31651 25143 36502 35530 23373 28053 38610 28655 65761 44898 59068 24308 38943 27905 44835 41475 32964 41818 urea 82318 272495 343489 387381 176377 534059 352355 267207 307059 484997 215088 119307 207321 386667 112289 514788 76939 103421 332247 118344 200334 84348 264874 261970 153232 209151 259428 402705 192956 134645 207618 204065 349395 82125 407582 167011 295219 172402 109138 496527 174848 259545 185896 102985 385280 245436 112657 218646 247052 36272 531539 265171 292452 119464 189191 54445 376987 303658 174116 178130 uracil 4232 8521 10169 11286 4474 12749 10413 12602 11818 10098 7454 4643 14085 13513 5095 16801 6243 11786 8727 5065 8786 5583 5468 15326 5657 10877 11753 10493 9795 5150 7486 9212 7060 4128 11731 7418 11303 9830 5031 16964 8253 10548 7611 3782 11257 7357 4554 7762 9165 2889 13020 12437 9154 4873 5793 5216 9050 9045 9231 5295 UDP GlcNAc 1138 3455 3576 7111 2060 7590 5952 4423 2879 6687 3400 1482 3192 5276 1201 5872 1182 5183 7159 2295 5331 1969 3517 7944 2907 5274 4816 3466 7109 1961 2290 3132 5490 1091 5475 3408 5700 4896 1319 4639 1332 3512 2782 1671 2878 2452 749 2757 2857 963 4238 6217 6339 1577 4071 1722 5526 4851 2914 2518 tyrosine 2921604 1578542 293159 735516 1820669 781923 1405306 2224259 1294011 796519 4038931 2925017 2000252 693390 3113265 576038 3796243 608885 640995 4640789 652505 2302764 1055278 389487 3742393 869870 1770355 919098 1423895 3058264 1907195 2908875 975400 2425827 1159184 1494667 1109961 1395655 4384549 547018 3213504 1536577 2194989 4695324 861157 2931328 3171000 1258276 1471356 2198449 1563928 2885896 1531880 4212168 677041 3188231 1515504 526155 2994702 2209153 tryptophan 398737 227205 52684 88154 213190 102975 191562 194471 122434 93859 224869 384763 323105 103688 561962 122631 727574 88740 94247 656390 130789 330175 148990 78851 473498 157290 272144 150437 162227 795954 317331 494240 144231 572073 108703 152690 154533 220283 616555 105325 463699 414677 289665 638131 125553 340131 559451 190023 200139 651802 254004 362890 177878 627145 99964 521250 163392 79267 385137 378496 trehalose-6-phosphate 90 321 438 752 277 387 485 91 275 509 360 226 297 784 104 371 147 429 500 220 337 258 312 692 168 392 259 298 467 191 464 194 589 88 735 358 429 232 253 491 149 442 297 247 457 291 136 400 461 115 373 388 857 133 407 137 462 590 289 239 trehalose 8441 16031 8940 26685 6756 31638 39908 30025 11389 54058 171101 22044 13855 5051 22870 41054 36731 41791 20012 24474 91222 22045 25527 16230 16854 44998 30879 12016 43313 37812 10863 36363 27094 23485 60333 80401 17782 41253 35478 26445 20110 86580 37594 31582 9783 52765 21117 27510 62299 11659 33882 51747 25198 47282 11585 27096 33356 18094 25470 51600 trans-4-hydroxyproline 187487 1496583 802472 313538 551759 400368 363936 636444 762015 1035793 885783 711723 545030 1079279 193688 731970 625517 298257 430989 690221 2897965 1411745 1734745 1833665 706979 3541748 1470006 3535128 349213 751447 3029693 507226 529103 845383 1138808 1061387 519959 427909 287114 631822 492738 1440489 897627 343362 406167 642587 508090 741428 900174 274721 1519832 1051300 602582 454130 872364 443046 386197 567568 968202 449261 thymine 586 1061 1014 1594 1324 1461 1336 1438 851 953 1038 516 1103 1649 445 840 487 1983 1686 640 1044 882 694 2162 672 1375 782 1077 867 733 1462 810 1166 664 2365 1680 1395 1049 940 1129 1131 1611 1015 585 1320 1206 799 1053 1124 428 1304 1265 1434 471 687 737 1002 1439 895 862 threonine 652537 270516 77985 91304 208891 80551 165117 85237 204776 81452 65599 396485 461412 76971 707323 80635 752249 116941 122700 459800 99096 533560 137515 71742 435357 249212 337591 165265 97155 563940 172905 238986 94708 803368 103865 150981 102218 127944 336945 96622 578793 164730 366001 261960 91753 150722 394404 207211 169739 687535 100976 213418 68815 485807 99539 673279 97649 109246 290661 229482 threonic acid 1035 4387 2663 5935 1955 4874 2479 2304 5680 4472 2306 3407 4970 5402 1465 5268 1033 4190 8258 1327 4453 2250 3669 6454 1894 7132 5007 4784 3514 1266 4695 3123 3531 2674 4501 2092 5942 4227 2349 8135 2359 2706 3620 2829 5036 2710 2539 4025 2700 1233 5546 4556 3338 3246 3931 2192 4635 5922 1868 5241 taurine 1064382 3274673 3047334 4936835 3304011 5536517 2742595 2551402 2319098 3870957 1938337 1699350 1226512 6197762 1397866 4129450 1460288 3554453 5113442 1032403 3423226 2526857 3001824 4418637 2353648 3403914 3450120 3239703 2458375 1264223 2371600 2816402 6421400 1896500 1396956 3657386 4199336 3433353 2888453 3023936 1367295 3856617 2594889 1819793 4337398 3819752 1425446 2982103 5840953 620269 3776257 1476780 4491595 1099703 2843147 1542620 4081481 3991048 2211196 3389318 sulfuric acid 148 558 488 938 1240 490 1685 457 292 328 234 243 430 321 729 524 154 299 1396 268 1054 220 694 255 375 243 193 127 575 694 425 931 1127 345 1512 1190 462 356 825 517 197 504 719 450 850 757 659 635 549 243 629 296 1043 307 724 822 742 193 138 793 sucrose 29 121 316 160 79 96 1073 96 143 131 59 28 366 335 22 238 35 273 216 102 286 72 46 44 91 22 56 263 173 14 182 141 489 122 224 104 124 210 42 347 52 35 41 83 434 84 83 29 210 62 185 161 312 87 289 23 164 134 30 100 stearic acid 61321 198833 502194 422291 150752 243384 189636 165526 224752 282325 185632 87565 260655 392718 70795 251675 95425 212965 260093 122011 378590 157731 275026 221789 152127 191706 261037 219497 189078 121430 270685 163260 236576 95120 204211 228235 266670 196007 187600 471282 97860 243139 167507 125426 325486 143906 84769 162095 222938 61241 229986 252331 208031 104673 189575 90961 308170 294391 213335 162508 spermidine 726 1810 1308 1971 2117 1028 1666 1360 1910 1127 852 787 1663 1133 1140 2440 814 1479 1593 1059 2350 477 1698 1841 1060 1710 530 1795 1029 961 1616 1213 1776 808 1908 1038 1859 1506 726 1370 524 2344 1290 1061 2056 1303 1110 1242 771 697 2364 1358 1587 1085 1618 1105 1173 1721 1165 1515 shikimic acid 4841 5464 3255 14953 6619 10590 6227 13895 11322 11898 3119 3806 5035 9426 4104 5314 2475 3584 8179 3864 4795 3992 3814 11655 6345 8474 4043 5296 13357 4161 6876 9070 14439 2515 10269 2963 9306 3490 3571 6347 3889 3608 7579 2306 4326 3963 1885 4963 5055 1614 4626 9824 11408 3234 11713 3983 12816 7703 5538 9033 serine 368302 434482 646991 482277 244582 447349 401395 326591 646051 381967 374188 290746 232016 416383 430477 585666 415966 489043 250448 205417 633339 243120 360251 279042 290104 523341 285148 225922 218032 199582 364987 463868 665905 213980 380806 404014 351961 458355 180624 780467 396703 407817 255335 202746 822405 277975 354202 162164 186596 272952 681752 357687 339025 189997 260274 182885 520722 664247 244406 258285 sarcosine 11742 35144 83713 58190 54411 55194 39616 25217 30301 30365 37127 29938 33401 89083 11749 42451 22129 44273 63310 28912 52923 17651 46562 57182 27694 60285 40634 32640 30542 14244 38992 27901 64140 28708 38602 52899 25802 32102 16124 46825 18514 52406 33253 15005 55478 42361 17537 63265 69166 10965 67479 37877 67618 20245 49773 22276 59519 83437 26892 31036 saccharopine 1633 774 964 448 569 683 506 502 849 882 483 814 559 964 748 931 558 919 978 583 589 857 1229 969 544 1120 461 1072 1165 381 763 553 421 521 968 609 570 824 423 929 471 618 630 301 794 581 1028 662 374 828 837 870 1258 591 553 317 748 1043 570 861 ribose 3383 10555 12402 7665 5137 11469 10034 7871 9378 9658 8883 7465 9884 6627 6433 7371 6725 9927 9721 6120 8946 4014 5992 9357 7517 10215 7707 9493 7850 4465 7847 7655 7884 5545 10013 6707 15030 10420 4598 14279 7789 12300 8219 6709 7582 4477 6634 6235 8015 5628 6751 10263 6185 5495 6807 5830 8281 6514 7671 6973 raffinose 168 296 518 492 358 799 428 671 297 288 556 165 245 269 178 448 517 357 325 270 1355 259 1349 610 689 386 588 205 933 631 215 458 449 236 359 1026 165 486 306 367 267 770 397 408 237 431 133 581 722 441 277 572 593 185 790 130 485 549 456 112 pyruvic acid 1370 669 1831 262 2004 1311 1902 897 615 1231 784 369 983 1598 1457 2009 997 1618 214 1198 1517 952 1091 1397 1125 968 886 1381 965 1110 670 1121 176 118 1947 1308 1175 1471 545 1232 673 1514 549 165 1221 1024 775 957 2318 307 1901 1133 2266 482 598 807 1740 2241 1358 1016 pyrrole-2-carboxylic acid 17299 21791 11340 17730 3768 4897 11710 30835 7812 21159 14466 16718 16965 20134 13871 7655 7290 33006 30077 12719 17067 15744 8582 17719 7271 24304 13706 20520 38413 12936 19807 15639 7907 9571 19354 9979 27312 18137 5341 14388 16752 10118 14899 9328 7597 21045 10521 7626 11467 17825 17005 18170 12483 9386 5774 8619 8817 16421 17970 14354 pyrophosphate 8427 33072 18318 81011 23482 38913 38637 48358 27816 51985 14774 15907 32292 54186 11887 42502 10997 38641 54017 19312 39403 20295 28443 56670 21387 40851 43436 34067 57209 15890 32289 29893 42125 9539 39603 26008 47881 38690 13769 52873 10933 26142 22887 11489 45381 23097 12891 22168 33673 9035 64581 45757 52400 14248 26493 9976 45749 61037 28986 31014 putrescine 35761 38310 17187 48534 63171 64558 13478 25873 41249 103785 17605 61259 44832 95065 50418 156079 40482 170099 100156 31352 54247 40281 91114 41140 15494 76190 38835 55163 57716 21113 24398 77564 121940 45780 62620 8226 79096 95165 29966 34507 36553 43139 48259 21201 52421 33968 30151 46321 77121 53575 97544 19688 50830 68903 13851 91614 27105 61779 46558 77289 propane-1,3-diol NIST 427 1307 2977 2078 1206 1180 1813 1213 1639 1760 790 756 1644 1669 531 2259 337 1674 1920 766 1675 804 1105 1516 1067 1144 1274 1119 1604 583 1340 1226 1742 605 1517 1129 1734 1521 209 4237 628 1325 782 962 2513 840 614 616 1075 277 2279 1559 1600 655 1457 650 3108 2461 915 1265 proline 3090673 2196289 1427339 577754 862761 444067 2918921 4181499 1015384 3222889 2461080 5128080 1364314 467139 2081699 305866 1199706 2671036 5302894 2233908 1144952 1943267 1149331 1330629 2363447 3134886 1195852 1129777 6531388 2212736 1970281 1099444 246691 2962315 2550601 3133905 2998293 2014291 1465280 578485 2461453 855357 1850817 3699575 280302 2471416 2434342 3253090 1804078 3866185 432481 1682184 1149459 2154203 2536355 2794034 933406 1901836 2532550 2554372 piperidone 143 87569 534 18830 712 16618 347 462 186963 537 366 79650 5549 941 611 782 183 382 17853 258 334 963 836 5638 366 2021 6189 852 1029 160 9884 2274 917 154396 31431 528 19984 524 15996 35362 7827 499 33436 77276 1195 328 213 2162 1143 182 798 1877 1072 1922 16445 235 889 902 458 3690 pipecolinic acid 1208 33405 3993 9971 2609 6842 1147 1578 13311 1210 1153 26037 10972 6844 2899 1725 1226 1413 3314 4461 1721 1680 3945 3710 1199 1335 9352 2029 2266 3497 10671 8315 1446 45589 5652 3786 9644 1191 26960 10678 7282 5491 20036 15660 4655 1153 550 9116 1429 1729 1094 4148 2556 2627 8150 1064 1366 2156 3288 4227 phosphoethanolamine 2031 5366 9628 5602 3104 2659 7949 4248 4755 4956 5899 1382 7437 15028 5245 23718 22274 1190 1770 7590 20532 5709 5985 17358 12847 10645 24034 5121 3477 12340 5272 22217 6332 3954 8713 14050 4816 8184 6156 9552 2894 9826 9639 629 8174 2427 4410 3649 5118 1361 11021 6035 7356 10789 2226 6228 5474 12255 9984 2856 phosphate 5159 12642 16957 22617 15576 24924 17041 15171 11625 19725 14481 6194 11693 28191 7018 31166 10025 20146 16100 11750 32091 11503 13837 30754 12599 19096 29240 13375 16321 11638 16648 15896 18977 7286 27105 21303 15003 14177 9908 20001 9592 18399 12046 6315 22036 11774 9748 12453 13515 6461 21875 16736 24084 10789 11391 8959 22807 21161 16429 17327 phenylethylamine 25734 50067 58668 107939 84107 108529 72168 84351 32230 75201 41373 33271 46769 75068 35542 117106 15786 59178 60263 25347 55342 48951 44336 136584 35017 38181 95006 72455 116247 34209 47048 69364 110489 44004 102117 57697 47866 40471 24116 123420 47460 52952 109281 27066 92322 93316 25289 72719 104012 31884 66554 71901 96989 75692 86165 33124 44907 82905 72318 59875 phenylalanine 1271404 496055 109780 252380 531296 250685 394290 485293 354090 310499 431634 1006164 699532 240727 1754307 275474 1792621 300031 291345 1335081 243186 912687 356602 185461 1267809 417306 590403 347420 408352 1775180 565774 871480 329397 1100894 298911 307388 338643 426075 1480077 288568 1369267 378778 663583 1527894 312539 654794 1535806 421066 413981 1504596 467541 711193 367907 1492851 234089 1005516 338247 216401 774038 702487 pelargonic acid 1930 3965 8776 7141 4347 4472 4692 4736 4760 6222 3791 1979 5747 7298 2476 7330 2454 6243 4322 3002 5527 3605 6132 5118 3264 4983 6994 3756 4884 2027 4969 3061 5302 2265 4886 3020 5614 5570 2530 11154 2925 4476 3973 2365 9668 2616 2367 3647 4689 2058 6100 7600 5622 2360 3199 2121 7577 12267 5303 3650 pantothenic acid 900 2866 2198 3819 2139 2073 2240 2156 3183 2130 2016 784 1745 4226 972 2978 1209 3969 1416 1536 1822 1650 2345 1160 987 1327 2297 2025 1565 1400 1265 1187 2093 747 957 2049 1656 2580 992 2293 707 1389 921 914 3412 1741 913 1164 1517 980 3257 2080 2648 1137 1118 945 2612 3156 1841 2740 palmitic acid 17025 54847 139905 115331 50837 71805 54268 48864 61009 73848 52826 24083 69300 105772 20181 65493 28002 62460 71335 33881 102345 42332 80277 62802 41723 53248 72107 63318 51623 34404 80181 43808 63789 26857 60242 70119 72698 57049 51539 119707 26680 69715 47926 32702 91720 39352 24633 45755 60365 16922 67361 70648 58088 29127 54020 24688 81200 82134 59571 46733 palatinitol 155 390 362 641 331 789 546 501 425 539 235 183 514 468 192 1319 175 431 587 225 513 281 423 628 309 667 457 326 845 224 296 633 899 210 527 348 347 449 398 1170 268 708 639 279 582 426 207 391 380 176 706 270 552 317 585 144 563 652 346 345 oxoproline 1324128 1663696 1826952 1397226 1423756 1409032 2420595 1729142 1364826 2034326 1784661 1177726 1557640 1427020 1283601 1122503 1754267 1905149 1828825 1599555 1374774 2214820 1659556 1600076 1788693 1943500 2285229 2020593 1790083 1308358 1795229 1974013 1073088 947416 2413441 1523544 1874916 1654314 1094141 1323493 1967872 1051710 1493096 1341765 1186957 1447710 1732719 957314 1412745 1403759 1509048 1714422 1523219 2243604 1497954 1455724 2488481 2159058 2201017 2081996 oxamic acid 1403 2327 2107 4394 1550 3094 4366 2946 3322 2946 2626 1266 2248 2593 1686 5304 1697 2211 2029 2027 3639 1961 1695 2732 2233 1903 2509 1543 1810 2099 2430 3585 3594 1414 5376 3467 3285 2799 2537 3025 1806 3762 3147 1447 3018 2392 1707 1651 3080 1161 5289 3080 2541 2323 1697 1791 3688 2504 2187 2550 orotic acid 4240 3779 1717 15883 8548 17711 25346 7879 6564 8441 10061 4850 3253 12245 10099 12243 3758 5504 3841 5492 7567 4748 3062 4024 4199 1870 4780 3505 1604 10131 8527 12242 20456 4819 27192 14814 6970 4175 17844 3757 6895 9832 11634 5564 12929 8721 4538 6185 10624 3104 22406 5023 12579 7186 4519 6962 6651 2344 7547 11351 ornithine 3TMS 646404 2538093 2351247 2626154 2377557 5605942 2359045 1945821 2545783 2629596 1871175 1110791 1602465 3637053 838425 3259671 717273 2611298 2209192 1302710 2384813 997479 3148281 3947740 1252984 3137272 2103137 2848268 1671202 1581930 1625171 1541836 3386635 843777 3387136 1999855 2130512 1265030 687330 2469964 1496259 1492928 1932122 605948 2867087 2051279 1063051 2563724 2035803 623393 3405432 2032515 3927697 1061905 2415505 1132038 2138424 2157540 1696316 1737543 oleic acid 519 1326 2704 2306 1196 1690 1638 1430 1660 1728 1023 712 1770 1707 575 2031 769 1632 2322 791 2053 887 1360 1446 1023 1566 1486 1656 991 665 1009 1317 1857 767 1720 1323 1826 1634 981 3113 741 1717 1249 818 2597 1451 699 1124 1307 456 1882 1827 1500 756 1376 733 2194 2399 1170 1276 O-acetylserine 1053 3296 6146 7390 3276 2766 4745 5643 4031 4661 2462 1385 3657 7281 1709 3464 1814 5745 3423 2352 2106 4324 3634 4603 2705 1733 6735 3888 2593 2682 3237 3688 4118 1519 3231 4981 4191 3040 2025 4924 2080 3340 2600 1798 5638 3037 1472 4608 4220 1556 4211 4049 3348 2382 3011 2986 4957 5698 4040 3855 nicotinic acid 10666 55110 39761 41954 22372 35659 22439 38683 39219 27572 27519 14287 45595 50655 12750 86264 20085 31071 30406 24038 42558 21624 27034 68839 15475 56908 47460 32852 38323 21691 21618 29111 30202 11628 34872 29545 33741 23705 8206 83398 19493 35366 24355 12865 32544 21011 6342 26281 32743 12815 51154 42782 37605 20808 28441 19371 40505 33899 46078 29232 nicotinamide 673 4535 3412 5400 1681 2195 2375 5219 2778 1497 1841 865 872 3618 525 3722 2985 3303 5559 2958 7296 2830 1959 4651 2423 3802 5381 2236 1135 2211 2055 4230 2416 487 1700 4456 1467 1604 1086 8582 910 1382 824 896 2901 2049 672 1327 5005 606 2233 4277 7504 1845 1571 727 6178 2101 3183 3386 n-epsilon-trimethyllysine 1158 1052 1290 1713 1892 830 1161 891 1013 1661 606 884 1671 3176 1239 804 1462 1274 1692 823 1304 1276 1323 1098 1314 1045 1155 1085 973 1208 1348 831 864 1319 1440 1215 857 1152 1322 1047 1583 1432 1064 350 1338 1095 1018 1086 1293 1616 1729 1794 1731 1358 1166 796 1280 1351 637 1786 N-carbamoylaspartate 892 5896 4861 3226 6824 3169 3560 1624 5893 2881 2153 1150 3445 3026 1075 4323 2259 2153 3032 2149 3520 2548 3887 5220 1493 2812 3006 2318 1848 1731 3523 1909 5034 1711 3839 5743 3163 3980 2801 5901 1548 4149 2941 1925 4855 1626 1968 3175 1644 976 5075 2991 2943 1790 2720 2398 6751 6438 2446 2861 N-acetyl-D-galactosamine 207 344 592 420 567 1154 1830 472 421 562 136 312 674 5775 391 512 141 365 939 236 608 73 463 420 1533 1548 4248 290 549 180 410 2070 968 1250 353 351 1534 708 288 5098 236 483 482 244 605 341 192 40 3046 104 3094 891 1073 1934 2611 238 1185 919 2405 148 N-acetylaspartic acid 1073 1632 946 1837 2970 199 274 672 1038 1002 1611 994 3811 2544 1164 2742 1550 1643 1354 2002 2878 1828 1056 277 1101 1150 3809 1531 184 1836 2402 2584 1476 1471 2040 2100 945 2406 2144 2011 755 2027 2111 409 2518 2796 1944 480 2943 1197 3028 514 1412 152 1150 2155 1908 1962 2551 720 myristic acid 354 1051 2142 1924 1039 1283 930 772 1152 1168 848 521 1268 1569 421 1200 581 1276 1428 644 1643 752 1297 1150 697 1076 1272 1271 802 538 1338 951 1236 453 1260 1190 1314 1075 740 2428 523 1486 967 543 1956 703 618 753 1175 314 1178 1401 1117 548 1027 421 1629 1490 1029 988 myo-inositol 15779 47069 80016 85993 45202 68912 68417 40539 63292 65592 34538 15648 42449 78399 15763 73899 23800 77673 59757 21327 53442 26232 47915 69104 29580 63268 48871 41206 33987 13676 52794 32236 85454 13896 56875 53987 49556 47354 23669 94491 21236 45899 40750 21614 78941 35929 22980 35464 43472 14277 87719 49812 65420 19087 37780 18985 67433 90042 37249 53255 methyl O-D-galactopyranoside 592 2386 1272 2681 1939 3053 1515 2005 1663 1632 1005 1053 1597 2659 504 2928 729 1715 2295 976 1846 1220 2012 2324 1328 1625 1842 2273 3152 814 1399 1780 2341 1338 2310 1842 1436 1729 1024 2972 1398 1697 1926 763 2395 2589 752 1570 2140 687 1682 1806 2076 1340 1765 767 1515 3110 1561 2067 methionine sulfoxide 86069 403634 134473 235483 216434 331745 69525 137622 661552 125738 141056 186321 238195 210229 153508 283502 151355 208690 127813 156671 211204 168370 226370 267267 100598 257203 281312 168010 155224 209788 263473 169155 146782 241158 486480 190501 359630 120332 221029 482118 165508 218110 359167 176085 210899 98388 145233 173530 182500 96386 228255 221328 237743 200659 195701 154187 202205 191296 197336 218838 methionine 1658036 2588616 1141444 892174 1967910 523105 1532723 1184084 3516709 1961967 3232773 1468975 2063413 641362 1943101 3078447 3324500 2701440 243617 3197660 3735253 2161042 2587074 1764853 2170675 984867 3808219 1783850 2235267 3059502 2309754 2595118 687113 1501581 1684999 2240502 1464496 4136795 2515146 2924741 1771694 4263585 2434192 2270864 1109357 1315537 1739581 2759281 1717742 2251018 896563 3035469 2801770 2606962 1423309 2304779 834401 426684 3150657 2135496 methanolphosphate 30394 133650 113520 159499 47424 94083 104500 94290 93415 131766 60616 36918 89028 55184 28343 97247 40598 158572 133547 39575 94180 32769 68577 85599 42484 63099 54859 58311 93779 38059 75230 56272 108920 32033 113692 46393 85175 104514 31277 183834 47826 48727 53109 53132 97136 44739 15510 32423 76758 30076 39266 140865 129279 24728 78906 32919 87792 80358 46512 57114 melezitose 100 310 453 407 129 386 642 404 154 444 347 94 208 223 129 346 497 405 422 116 225 497 347 277 382 283 547 163 860 404 316 259 205 219 373 249 283 341 261 497 177 439 274 174 273 269 144 94 528 335 368 681 295 323 160 164 242 327 668 358 mannose 746 2136 3070 2664 1598 1829 2340 467 2065 2678 2332 2141 1973 1649 1420 2091 2498 2736 817 1460 3273 1333 3807 1501 1115 2072 2057 868 738 734 3107 2036 4613 2247 10984 2704 2543 4036 1236 1070 1307 3506 2300 2067 2066 1149 556 1141 2860 524 1511 2271 2544 2057 2224 2997 2778 2010 1757 1955 maltotriose 15406 24509 15510 28115 7333 16477 62045 71236 6447 21636 42377 16322 11820 11623 12512 40445 45783 25089 14945 23197 119375 54012 35534 47033 51591 23186 52204 12471 116273 58635 23803 34089 34518 17546 61892 35611 19488 38192 28405 18660 18297 51194 29287 22760 8820 37205 10279 18518 48048 46326 19465 76085 48668 35480 18322 21182 15428 26759 52767 38288 maltotriitol 65 406 306 486 239 237 197 586 94 263 417 169 238 281 158 382 156 296 383 158 662 288 403 405 324 469 398 186 531 127 357 312 867 274 671 259 299 449 163 426 51 543 401 136 304 307 121 387 568 151 282 345 498 331 355 238 145 408 318 400 maltose 1 73985 92813 65636 123248 56458 125547 245944 253514 43549 105947 208569 86653 70726 59963 79198 201119 144439 174006 98378 102826 445458 190344 247843 153663 207554 179973 185384 57667 318201 184334 124415 168889 215934 91911 326090 186386 81014 222992 172976 105248 79891 430063 141042 132481 40948 255629 99982 106998 311005 148450 128235 275329 203532 233194 148540 109410 104806 113696 218915 209979 malic acid 15009 19570 22496 19674 25516 22634 30124 19595 21145 23104 17797 17436 15336 28770 19179 28419 21781 34677 13317 17345 25706 16718 17337 26151 18720 24255 19899 24178 15933 14453 21491 20107 22067 14889 36490 27840 14836 21203 16861 16505 18446 14139 17140 17113 17153 15179 13934 29410 26203 12292 40992 22634 26065 13028 20994 15374 27712 23014 18262 26113 maleimide 9173 15956 7370 24481 36659 27770 24352 22942 32973 26352 15417 11629 12638 16609 15352 32366 5421 21621 20725 9656 17121 13354 20097 22429 8276 13777 18395 17658 18251 11974 22523 14850 41353 12372 28103 22325 16993 21016 20336 21191 14450 14488 29547 14937 28941 21809 13475 14316 21293 10951 29820 13014 26508 11597 21306 8398 30061 16729 16455 32593 maleic acid 4163 6420 5736 4234 3041 5636 3594 6037 5017 6701 3020 6653 7136 5298 4291 3457 2703 9591 8427 3076 5483 3809 3689 5855 2826 7143 6672 7532 8332 2399 4760 4199 2546 2692 3119 3262 7511 7454 1835 7318 3008 3143 2941 4069 3764 4939 3925 3155 3075 6595 4968 5875 3883 2602 3190 3022 3778 7185 4698 5909 lysine 1944377 21760 302890 436769 1472821 463690 655248 863841 23626 837633 495612 377781 1082398 577727 1055592 900223 384174 928042 772268 571626 687260 622767 1157792 408087 760027 747273 410235 892058 347748 1332916 647079 382126 1278964 422126 429339 659735 228142 744957 690479 244947 642854 603188 504065 7008 966687 1074457 2300396 692500 944528 1724952 774351 585110 771188 1120003 332338 1860766 832003 621423 603754 997378 leucine 3183495 990423 396785 765333 1772215 638423 1057918 1227457 1035507 930644 942389 2493900 2728607 703361 3349029 902169 2117297 903737 1049106 1740598 818895 2484437 999480 601937 1950097 993175 1383321 1078984 630767 2589487 1222670 1659824 1273180 3971343 808919 905276 836748 1011437 3001748 790425 2278979 1092162 1883787 2504389 1068159 1632750 2394243 1093717 1380808 2417201 1313743 1086492 838278 2497509 737293 2651398 939071 708390 1433990 1718653 lauric acid 819 754 2706 2698 1676 2229 1373 2105 1969 2533 1167 886 1540 1716 631 2473 1147 1700 1229 1484 2442 866 2049 1722 661 2094 3461 2191 1766 854 1729 1793 2142 1437 859 1191 2164 1199 1667 4004 746 1380 826 1255 2135 1241 643 1768 2077 356 2538 2649 731 1452 1635 737 2271 2583 1109 1853 lactose 164 1013 716 859 470 747 3688 1460 429 677 406 345 595 800 163 7023 533 521 362 550 3882 473 951 1707 540 240 504 769 3414 416 521 1016 1406 685 892 595 714 1168 177 1105 407 495 391 1263 730 858 229 540 1212 620 617 436 657 773 972 301 1049 888 1348 571 lactitol 243 422 405 465 444 526 659 856 513 563 528 511 531 588 124 140 419 548 506 392 1514 473 920 841 958 792 868 344 945 401 707 1162 722 503 1886 619 792 676 493 741 505 1251 747 335 432 173 321 475 335 19 664 1225 797 573 233 100 496 561 407 883 lactic acid 2039 12300 20902 11371 18994 5721 7470 8017 7801 7357 5156 3778 6661 14607 2816 8483 4593 31566 6907 4191 34748 3749 8446 8384 4656 9119 8149 9138 8261 2918 7311 7876 10725 3266 9146 9533 8190 10993 5192 14650 3031 6084 5221 7594 10503 10361 2498 8672 11244 2399 14943 8868 12197 3459 8612 4406 15995 12059 6191 5702 isoxanthopterin 237 497 607 1411 631 657 552 512 704 695 448 267 540 912 283 424 296 577 570 283 581 397 681 794 465 675 615 352 731 396 543 585 707 292 686 706 859 710 360 735 471 1064 545 326 861 451 234 279 867 197 674 565 766 303 429 430 515 733 343 695 isothreonic acid 520 1730 958 2425 1215 1646 1336 1045 2512 1483 1111 801 1354 1871 594 1891 322 1653 1198 833 1858 930 968 1670 1151 1122 1741 1350 1152 954 1326 963 1161 745 1595 1522 1516 1086 958 2037 931 1442 1363 984 1249 921 576 1489 1302 532 1635 1525 1546 919 1345 692 1313 2108 1235 1290 isomaltose 877 1836 784 1809 1590 2174 2135 1925 937 2160 2179 990 1059 1993 1304 2336 405 2001 1838 677 2111 1157 1493 2695 891 4186 2843 1071 1069 437 3308 1839 5258 2023 5765 1923 2419 2296 368 2137 932 2988 3062 1576 1185 4559 877 2331 2576 693 4300 1412 1431 1440 1371 1602 3118 1399 1469 3600 isoleucine 2210888 462677 148977 209926 674852 187836 390742 499895 257559 227938 352539 1566247 1313085 219853 2205394 223229 1366669 236059 294573 1112373 231409 1370771 289791 152697 1052170 348398 594066 428776 323162 1599309 516096 1006335 294991 2504604 303249 316984 368243 389545 1949849 240308 1394746 471550 848620 1511788 315887 767416 1455113 488412 628767 2165944 540957 648514 315638 1518236 222273 1812164 304249 199580 681901 753787 inositol-4-monophosphate 146 285 415 522 424 374 400 472 411 515 324 194 342 740 142 816 250 402 401 311 458 160 388 566 282 476 622 498 466 333 531 483 476 222 568 440 344 523 294 967 233 438 361 172 401 627 197 404 582 128 1067 412 678 283 194 215 620 726 404 448 inosine 15357 43918 79194 48792 33981 65372 61161 47819 56317 61386 85146 18190 63519 42384 15493 70333 15539 63271 62645 33747 80461 27922 41504 47714 22004 61977 60241 45463 38396 20906 45715 40943 87138 23830 77383 67108 64091 68370 18271 150480 29106 95828 65071 32635 77496 46668 24416 34608 49164 15447 66516 33741 33881 25518 45617 23714 80610 53134 41990 42053 hypoxanthine 7075 22611 33671 32500 20820 43997 23579 23643 43622 36855 19714 12676 23665 40990 11338 37726 9592 40482 45625 11684 24964 15669 17048 34582 29538 29752 25637 40865 15526 9379 27680 20641 39361 7675 39180 19700 36004 19472 8187 44658 13030 18820 17350 13267 43683 21145 8762 15636 24845 10391 30252 23993 29578 9476 22896 10019 34528 28922 19587 24817 hydroxylamine 41647 138379 287959 237936 122010 161520 170130 163206 182126 196104 59275 74707 190313 157537 63542 216647 69702 166910 240414 77561 169109 94641 125335 206483 62657 149272 119453 150093 179024 64992 154818 135008 176579 80992 198714 111336 212340 195798 92507 377411 65639 165930 121382 78525 327093 89587 76612 101422 152915 40207 219653 193171 155420 82941 100861 73043 296970 234600 89366 130423 hydroxycarbamate NIST 10068 14471 23110 23806 7764 9725 19199 16556 19764 19681 7613 7324 31299 19434 7369 22958 8729 19291 25174 7553 19636 10750 8989 13553 6293 20282 17394 21840 14866 6758 12999 17528 16074 5564 14777 10147 27121 21811 14457 37785 7986 16487 13222 11810 29117 12404 5703 8681 17309 5687 23930 35288 14505 8120 10662 6382 26487 31077 12288 14282 homoserine 217 1205 1348 1172 759 1025 948 527 992 999 992 331 1829 943 490 1285 555 1107 945 623 1039 443 685 1268 747 465 1322 796 875 521 4204 1045 1137 748 1255 924 891 1407 720 2869 457 1479 927 611 1576 502 120 908 746 396 1279 1281 1146 463 1057 555 412 1413 1127 552 homocystine 673 1385 875 1091 690 750 938 512 1360 1247 934 618 1685 3606 620 1398 698 1910 1492 982 2670 809 1219 1771 772 2114 1433 1609 1121 1039 1233 967 1408 617 1209 1060 1330 1462 919 2096 592 2357 1165 712 1841 1361 936 1570 1277 675 3700 1409 1199 690 1447 841 1513 5626 1382 1022 histidine 172736 221498 90630 175593 258694 216117 321414 190480 592629 257399 244286 334194 265128 153937 274618 148565 309434 147574 159710 301269 271678 265112 209516 151559 238813 214247 157122 138516 163088 271610 255228 455749 270953 269967 257529 303430 229252 449785 291499 141975 293906 264305 201072 277460 256676 240982 120472 160356 90577 332207 168039 244376 209651 290913 121870 102548 183348 178504 327473 233210 hexuronic acid 64116 826 463 1202 1186 1692 673 744 863 1189 760 414 899 1363 1152 1006 687 1467 838 505 1066 884 878 934 544 549 1071 1034 788 459 969 395 744 457 1505 1079 704 836 907 1755 456 1006 574 510 1545 843 489 791 1221 335 988 817 1310 669 832 694 1009 1007 963 747 hexose-6-phosphate 328 1459 1474 1762 1016 984 1227 1316 1508 1385 1674 406 1003 1690 456 1773 561 1515 1396 1040 2486 792 1299 1673 989 1341 1804 1177 1176 791 1588 1008 2153 544 1983 1528 1280 1562 799 1940 478 2136 1182 839 1908 958 527 938 1522 457 1911 1254 2151 693 757 558 2328 2378 1091 1455 hexitol 530 6826 4707 2059 2186 265 1875 1017 3594 905 968 780 2457 8789 574 2670 2706 730 8902 1685 3417 1563 4151 2243 1568 4638 2372 2664 6285 836 18592 2266 681 1869 1354 2641 3005 1127 1919 8017 1106 974 3267 2718 978 1160 1155 1705 773 103 2675 1633 1242 463 2946 1518 5150 3542 3295 9312 hexadecane 10056 24396 29198 40869 20799 29324 22251 70779 15754 26188 11813 19167 20849 60216 12158 25852 10179 28981 32006 20058 74076 22357 30282 23613 13880 43599 105781 21150 76638 13662 23967 15044 25596 42534 40943 22504 29333 82403 12603 50200 17863 19771 68714 18390 49569 14880 20023 22044 27566 12699 29622 32459 40808 21279 49648 12694 32293 37353 85680 25057 heptadecanoic acid 984 2898 4044 1993 1740 2100 2008 2464 2924 1345 1882 1181 2168 2803 917 2163 653 2161 2350 1270 3949 1031 1736 2643 1426 2051 2012 2484 2593 1277 3751 2392 1949 1555 1584 2194 3734 2783 1686 4081 701 3730 1354 1783 3460 992 932 951 2305 1073 2124 2996 3198 852 3127 977 2988 2740 2018 2033 guanosine 1466 5731 7263 6704 4305 5502 6512 5669 7329 6422 5161 2022 7761 5662 1469 7665 1668 6273 6751 3902 9190 2936 4743 6343 3120 7037 5584 6395 5993 2325 6327 4987 7287 2849 9171 5757 7820 8017 2896 8893 4081 12078 6791 4276 6979 5914 3016 4160 5341 2375 6846 5474 4853 2833 4701 2348 7237 6901 5101 5488 guanine 4428 9163 16570 21417 13892 21832 11256 10316 26361 18440 9480 7040 9294 27446 5065 18413 5728 24703 22046 8727 15951 8036 12344 13251 19599 10887 12626 13868 9153 6035 15542 11944 21391 4158 15588 13584 19877 10460 5632 20592 6152 9603 9506 7430 22671 10535 6128 8976 14014 6876 18257 16147 18740 7093 12034 6699 24621 21140 10673 15127 glycyl-proline 7610 8467 2509 2766 11809 5958 2713 7609 21083 5696 4520 7158 7773 2627 10295 4646 6420 3843 8128 3271 5125 2855 7729 3220 5909 12165 3595 3185 2072 4776 10103 8082 6608 5032 7452 4800 3829 6547 6556 7282 5284 2385 8784 9007 5697 7442 3429 4894 3356 4365 5431 4993 4670 4495 4444 3908 6487 5292 2050 5303 glycyl tyrosine 1613 1874 2071 1334 3053 886 1590 2001 3317 1322 1316 1347 2064 1819 1178 1826 685 1303 1955 1431 1996 764 3746 2192 1466 2316 759 1562 1513 1464 1653 1220 1364 1326 2723 2068 1301 1097 1066 1061 792 2545 1688 1595 2623 2276 2560 1947 1070 870 1783 1778 1756 1212 2764 1060 1605 2631 1204 1210 glycolic acid 544 4945 2258 2657 916 1332 1704 2436 1862 2142 748 848 1997 2117 304 1444 313 2352 2536 938 1990 572 974 3077 844 1670 1102 2211 2942 1012 1946 1597 1068 895 3417 1349 2111 1487 467 2881 1025 1400 1715 716 3430 2051 417 1189 1695 473 1702 1910 1967 677 1077 951 1727 1941 2023 723 glycine 735278 2772068 7380569 6337949 3756077 4360016 1896561 3470787 4827587 2451451 2219814 1515890 3005010 3709552 1317367 3910926 1963050 2796038 2305965 1411904 1152238 1893250 3123681 3867714 1933407 799780 973854 3967073 3001848 974172 2483660 2313403 4048651 2305629 2961998 2284360 3761076 2709711 1660902 6268537 1811783 3340534 3191498 1412802 6787688 2758465 1289796 3849398 2414776 1083172 2649275 1883912 1542876 1045661 8109068 1411838 4923117 5619129 1038736 1612280 glycerol-alpha-phosphate 3704 15801 16982 26267 19936 32420 18777 17436 17507 15644 9825 4830 15096 41206 7139 22705 9076 14647 13745 8688 22362 8051 16082 31985 10576 16307 24209 23537 15443 6971 13634 20733 25316 5070 24323 18357 24290 15472 9738 22852 6284 17044 13558 4405 21175 16426 12746 22894 21457 4190 54559 20550 30995 11304 16585 9621 27348 29093 14564 19343 glycerol-3-galactoside 355 1111 918 1368 761 1376 1254 897 992 1180 1224 335 1032 1138 613 1503 608 1125 939 545 1217 635 1116 1125 780 1207 1503 1068 762 567 1759 619 1228 719 2455 1235 1557 1106 702 1670 651 1460 1542 548 1711 960 523 1019 1396 309 1746 993 1396 624 738 833 1507 1284 902 667 glycerol 14929 48036 55135 45843 26574 52417 50824 43335 38752 46096 31435 20733 45361 36596 15700 43758 15825 62438 49416 22743 45742 21049 31881 39250 23979 40530 30287 39475 38830 24301 40021 30876 44993 19359 67227 31525 43804 39723 18636 61284 27385 57529 40712 28706 40468 33094 16896 32683 43807 14125 47681 49270 40776 15128 39919 24109 45533 32860 28949 30210 glyceric acid 5020 8559 11773 8592 6683 12889 9017 6569 9691 12014 4743 4964 8272 7667 5621 7296 3113 13855 9651 3390 9283 4588 6324 6601 2818 8076 6072 10229 6349 2828 8179 4346 11166 3502 10765 6778 9673 12382 3696 15450 7026 8287 5736 4018 6711 5855 4179 6618 6853 3405 9730 11511 7962 3215 7008 4745 7136 7710 4604 8159 glutaric acid 174 489 362 384 299 297 198 197 294 230 166 190 389 348 122 293 103 247 210 211 400 289 232 290 143 364 310 254 293 242 256 325 344 311 373 186 385 321 349 744 274 418 612 150 337 341 194 234 234 194 380 332 276 390 261 275 340 320 284 336 glutamine 109738 70974 95470 57664 106470 96380 138783 92894 109849 72850 68949 96120 104006 52347 117224 41761 74328 80434 110030 84849 47658 114098 120955 88539 107871 131357 99723 92426 106029 69306 80980 120390 50914 78279 146965 75342 135774 69550 44309 58608 123418 34885 74153 53701 53864 83279 117420 97810 82178 114270 49040 89114 39957 108514 83644 100347 90148 86421 100792 117063 glutamic acid 943456 836538 809662 626731 711390 684463 1553620 857384 740081 925992 1037142 687968 1495569 693032 884954 940028 1090448 1195058 836022 1188981 1075695 1282564 800724 952608 832895 1039041 1323029 1412159 934335 849843 877237 857750 397452 491661 1196574 747013 882777 966196 578824 613600 1247586 551836 832201 830204 421907 779712 1322537 853770 804741 1340159 955738 995998 671515 1173045 578887 943978 1237286 816190 1125880 1176172 glucose-6-phosphate 781 1815 2714 2472 2375 1308 2435 2786 3722 2726 3730 853 1925 3095 924 3421 1280 2500 2346 2072 4958 1581 2509 2999 1953 3032 3890 2241 1984 1538 3165 2109 4408 1178 4077 3527 2473 3355 1900 3992 936 4516 2709 1749 3215 1958 891 1689 3088 941 4134 2349 3838 1425 1486 1466 4549 4318 2716 3167 glucose-1-phosphate 392 1754 4823 4454 1935 4603 2816 1588 3060 4523 1765 1205 3012 5025 855 4160 914 3378 4368 1933 3802 1847 2359 3641 1287 2842 5451 2347 3427 1154 2790 900 4386 1258 3253 2357 4529 3450 1479 6056 1067 3714 1468 1514 4637 2431 981 2082 4468 886 5801 4846 3658 1446 1970 1314 4400 5082 2542 2460 glucose 2 35223 64200 46241 70070 52776 81101 85385 82706 38479 105766 143243 38207 43002 54676 40566 104368 29265 86672 58679 28890 116784 47576 70568 98254 46077 111053 114723 41788 68730 24615 85771 75420 137250 42602 216053 109139 85933 122652 22261 53866 43740 98932 74267 57727 21573 95974 33864 64289 82310 33128 97119 79142 79337 49794 74292 45068 91057 65222 71000 87335 gluconic acid 187 488 372 456 423 755 556 209 426 619 213 214 279 625 178 291 92 408 537 188 468 218 323 429 208 244 324 591 304 152 354 298 696 188 657 300 500 410 149 450 289 350 221 192 304 224 211 352 401 117 615 599 763 118 513 178 515 539 186 308 galactinol 189 428 577 1006 108 464 521 468 371 689 206 176 450 1244 258 577 187 621 412 261 579 234 156 885 253 866 654 548 424 125 568 494 1032 258 891 300 488 455 184 932 191 605 379 301 820 621 267 400 706 177 884 584 809 328 251 346 685 645 364 778 fumaric acid 1888 3102 1871 2787 2829 2883 2590 3772 2599 3530 1569 1991 3922 2971 2360 2968 1454 3557 3935 1477 3390 2106 1812 4424 1805 2620 3514 3662 4203 1747 2871 2936 2837 1776 4526 2597 3962 2852 1995 4189 2386 2036 3398 1586 3723 3310 1650 2066 2703 1876 3143 3316 3322 1956 1879 1481 2211 3139 2807 3045 fructose-6-phosphate 473 1655 2461 2235 1740 1159 1684 1559 2853 1194 2700 668 1307 1518 567 1978 701 1839 1441 1500 2741 844 1928 1814 1155 1084 1967 1350 1702 842 1743 1469 2298 672 3034 2188 1810 2573 580 2816 669 1324 1666 1672 1844 1140 634 1097 2123 573 2249 2452 2238 658 1089 652 2543 3571 1485 1829 fructose 103 289 324 456 254 289 445 350 453 428 309 128 346 382 110 407 126 706 445 256 272 132 370 378 161 361 235 196 419 183 526 278 802 175 558 436 575 497 230 526 221 426 311 317 309 323 108 206 313 151 373 358 575 196 227 166 603 315 277 369 ethanolamine 143740 541203 584028 369772 191054 288083 491120 352025 381416 424635 395679 129907 359801 324822 171513 713713 292187 287930 272068 290043 665601 215215 286212 372009 334798 335608 390008 215762 248321 288352 412942 344058 400673 169299 523240 412326 216327 506879 213526 615964 231268 516402 510683 203512 403284 207409 153553 235019 318151 133238 414491 369507 274673 227937 187156 269397 364892 291877 284746 219117 enolpyruvate NIST 282 614 1004 1102 970 1044 906 558 841 874 256 333 619 1523 214 1044 241 871 965 461 889 423 908 540 408 532 846 796 470 401 622 501 947 351 671 602 658 464 296 1252 420 747 807 281 1650 739 285 796 816 219 1165 475 988 496 602 355 864 1289 335 523 dodecanol 500 462 827 714 347 830 854 738 704 807 408 398 854 565 568 873 424 823 928 378 567 703 658 966 608 776 883 782 642 340 496 770 807 343 1037 566 682 528 603 1455 408 680 629 381 1177 544 412 372 801 313 902 823 649 421 607 374 979 1177 697 212 dihydroxyacetone 68 997 1737 918 670 1074 8571 542 1471 1198 4329 296 1078 1162 377 1362 476 1289 301 657 1132 441 787 937 407 1777 1034 1162 651 704 711 649 1852 334 9564 1042 1111 1017 764 2161 248 1411 1109 38 2640 5170 282 860 550 231 2375 707 1984 491 1459 538 1233 2277 460 636 cystine 8768 25403 6679 23356 7704 26959 18876 14768 60637 21241 8232 24960 36392 13877 10270 19799 9413 12029 20189 7772 21391 10796 12051 18194 8614 23721 14146 21691 23003 8406 14277 37843 17015 34790 31612 14028 32344 20319 28051 45487 19552 18578 43146 38088 15342 14290 18593 15862 21107 5054 19460 22816 16078 14012 19900 14165 15919 18851 10772 15710 cysteine-glycine 1082 877 779 1185 1566 1304 1230 1442 1006 1630 443 994 1159 986 855 1463 368 863 696 793 1160 186 933 1076 539 1017 308 1447 798 698 792 1734 1401 938 1085 1244 993 1189 1144 559 978 944 1484 805 1267 1554 795 1068 803 356 1312 956 1746 710 1043 846 1158 1349 883 1058 cysteine 9318 85929 12951 19005 20804 25673 18255 14863 103614 16226 16028 23298 23446 16155 13594 27577 12173 14043 14583 14136 22708 14397 19198 28613 10659 14917 26902 13433 22381 12077 21051 34803 19126 33005 30029 22000 44628 22205 44035 43785 23368 18427 51862 37800 25937 14097 14178 18213 13291 10455 18166 18790 25395 13839 23011 8664 17392 20106 16444 19445 cystathionine nist 93220 229819 313793 132603 68389 66289 115615 92131 87389 132710 320506 50700 254759 127255 122396 554216 452483 89742 46504 327386 634324 206002 140042 451108 194024 400964 271494 60577 196350 337404 291565 418846 194824 93527 323661 296951 101955 310262 84326 321666 177158 420639 178105 117782 83681 84031 126302 119144 54754 138248 108214 343982 249132 196869 148318 235119 258777 216234 246157 134212 conduritol-beta-epoxide minor 879 7606 4846 2704 2475 2651 2864 2520 6704 2648 1479 1451 2666 1965 1054 3120 2718 2278 1894 1888 3657 2017 4997 3261 1981 5382 3089 1506 1266 1126 17970 2307 2566 1943 2500 3392 3358 2348 2163 7512 1412 2454 3374 2757 3080 2010 1941 2114 1925 820 4431 3285 2798 886 3060 1909 1891 4662 4017 1825 citrulline 30189 92005 96196 124237 102670 141733 81996 83305 91459 82042 71662 51375 72926 171722 41004 81537 38526 114879 95287 60899 110894 49282 117455 122708 57086 89445 93155 99022 76760 58007 76404 60690 121274 47040 113425 81571 76991 52654 33601 127231 52033 66075 83770 33545 114345 66778 45279 82337 90055 32056 134672 73794 151657 46182 86755 53677 89334 111254 81003 84513 citric acid 6323 6990 6019 4094 20399 2908 4876 4310 9338 6698 8885 4467 19291 4997 7574 7410 4260 5671 4291 4383 11669 5820 2852 4887 4289 7636 10914 5391 7308 4776 18026 5054 3365 26687 10609 13907 5744 13062 8473 14238 8555 16244 23225 7473 3713 14647 7982 27226 10362 6069 6394 10149 3122 8860 5887 17328 10227 3977 8191 27022 cholesterol 869 2351 10217 3209 1117 1731 7546 4076 3536 2129 1825 1463 4706 5203 2569 3709 1593 3315 2153 797 3273 3628 1110 5159 5873 1180 2635 1954 5926 666 2097 4509 2549 3839 2049 1085 6900 1976 474 7597 3071 13663 3562 1240 10715 2680 3767 2019 16173 756 4215 3048 3207 1446 6859 2268 7556 2151 3533 3918 cellobiose 439 1149 420 1215 315 1463 718 1681 359 911 1132 620 816 1052 403 16333 1073 681 603 1349 1022 488 700 1554 569 1283 762 1588 3184 958 1000 1054 546 797 1581 1336 2454 1159 817 570 478 2096 1315 1341 2441 467 505 492 997 164 1334 1025 1389 1056 917 598 1404 1840 4558 1215 butyrolactam NIST 2390 35842 6532 11484 4298 8360 4979 5807 39586 6206 4451 4821 6753 9185 2842 4533 2760 7618 8597 3084 5622 3955 4755 8182 4632 4572 6522 5469 7190 2739 5857 4245 4626 4586 10669 4506 13594 5160 5176 12754 3904 3897 7221 17104 7763 4547 2351 4579 4102 2360 7460 7150 6028 2852 7094 2471 5203 7627 4853 5771 beta-glutamic acid 22981 24005 26322 13180 6502 9679 7394 23104 5793 5838 15099 18224 8199 26890 2591 7446 5751 7389 23744 10606 17075 12569 13067 12538 10481 20253 14973 29330 25708 15585 13454 6342 11903 13734 30929 23545 6559 8817 7001 9461 24288 7118 9229 2536 7681 6741 6850 7781 7301 24458 10187 8097 16676 7866 16292 4172 14631 9422 11199 6377 beta-alanine 6775 16574 32409 28015 14030 17093 18925 20297 23320 30150 12337 8490 22769 30398 6899 24591 9787 25878 28373 8516 22663 11004 16252 25958 12572 19967 18561 19891 17343 7036 29508 15583 20321 7765 26146 14215 27064 23026 9643 39954 9382 18828 15137 10980 36637 13756 8036 14293 17987 6091 28641 23431 21813 8454 10707 8096 25699 33149 13753 16452 benzoic acid 716 3003 5569 4030 2331 3004 2783 2703 2823 2904 1717 1121 2798 4122 653 4049 1322 3374 3781 1637 3240 1983 2750 3664 1634 2584 3349 3193 2354 1419 2934 1278 3107 1063 3163 2981 2432 2658 1035 5612 1364 2734 2336 1356 5480 2058 1006 2397 2992 764 3984 3358 3346 1623 1917 1406 3482 4707 1987 1927 aspartic acid 785068 729755 1020168 1148094 648139 727887 1032330 764606 741257 1103631 838417 636198 799949 1398541 669137 715767 625373 1085595 810502 649362 691869 860281 747696 1202667 665797 831136 751158 489649 642877 545523 814233 731482 640134 337182 877496 843837 791092 781195 486053 752376 663118 635949 567818 449449 930923 566473 610841 502231 398350 564712 1010134 829803 1041351 445139 615408 479945 825683 1222209 669590 752471 asparagine 166901 84593 60148 46855 75501 50701 145027 64806 79173 77231 55967 130422 55854 43868 134311 32742 102474 81837 100846 66506 40922 140318 74779 65698 106915 123742 67074 74946 80575 59381 71514 105607 50709 81846 85560 53206 86384 34721 45903 37967 117667 25485 72083 70219 39857 53805 110272 50719 38902 111321 40537 59419 44103 75333 65385 84974 62266 99743 81497 108891 arachidic acid 1454 3396 3859 5059 2709 5258 2932 3950 4049 1590 3311 1977 4889 22174 1035 3628 1085 2700 2447 2408 6413 1631 2762 5164 1664 4447 4214 3464 4975 1696 3557 2311 955 526 5416 2958 2333 3875 2821 4727 1161 727 2554 2367 3805 1228 1179 998 2775 1162 1440 3458 5603 1350 2653 1288 1731 3805 3008 2780 aminomalonate 370301 903786 842572 1065301 443085 743542 635473 611590 683412 1076687 1110552 191182 956879 690754 214812 1419642 479418 495293 494573 639580 1091352 440908 688360 899781 559373 778134 1133681 599213 552495 480941 605577 705032 499182 306695 708736 868136 718706 962183 456869 1227638 529001 975913 877656 297060 653797 424229 297428 432748 493454 266223 953068 1163521 619200 506490 499753 441575 1019867 734672 597083 433211 alpha-ketoglutarate 647 230 465 320 769 454 757 370 216 317 448 137 624 484 627 1516 651 480 350 424 611 329 115 664 593 524 619 676 297 537 232 274 318 186 427 673 325 627 223 456 215 554 268 152 478 378 308 343 797 530 781 370 457 274 121 284 733 489 736 605 alpha-aminoadipic acid 32698 18254 11884 11241 33416 10157 22181 20107 9317 13705 13563 24015 38198 16849 22747 10857 42827 14316 7138 26127 12021 39257 11935 7770 26780 18927 27926 22865 12213 41189 20004 36759 9086 40209 13484 21060 14695 33949 46834 12427 38852 23584 20235 15697 13057 28913 33138 23788 28969 50600 21384 32429 11274 45096 8643 38084 8504 13305 23190 34921 alanine 2475979 1807143 2549699 2072747 3114595 2374149 3238457 2023533 2271117 1764525 1560192 2206066 1689163 2531785 2001031 1324427 1466270 2731939 2769898 1401122 1516142 1247258 2677898 1442500 1432579 1537351 967699 1045345 2083289 973620 1891080 1728935 2278343 1293153 2336504 2715022 2661195 2098101 1218821 1060894 1967381 1358075 1601140 1768915 1850007 2010072 1946273 2942393 2307283 2216567 2264604 2425419 2679771 950193 2433660 1326177 1598707 2897559 1963443 2017924 adenosine-5-monophosphate 11583 20593 13611 24368 23697 16348 25001 26320 19709 17781 13001 12175 22715 13929 19821 42553 5076 21748 16392 18074 27860 10699 18380 30727 16448 13648 11366 16180 26079 15220 21302 27965 26168 18163 47969 33975 21229 21170 12147 8552 13065 18409 29675 12951 32891 24927 11242 22123 20787 8629 22515 16670 31455 11935 24767 14615 21669 23539 22449 14538 adenosine 3163 11615 17938 5632 3851 8032 11708 9418 7714 10551 7046 3322 11489 3311 3642 9190 2022 12173 4697 4236 9208 3882 5615 8472 3589 32436 5978 7396 9912 2757 7677 7479 8350 3793 12151 4377 9571 9473 2191 18463 9573 10445 9640 8055 7462 6257 2550 4531 7133 8905 5248 8520 6604 3256 6693 3628 9527 6765 7861 6893 adenine 1078 4332 5053 3339 2467 2363 2671 2775 4031 3281 2861 1295 2445 3916 681 3875 1899 4023 3769 1921 4628 1771 2499 3926 1824 2717 3485 2927 2509 1568 3178 2199 2589 1620 3984 3074 3505 3742 1742 6906 1625 3878 3148 1714 4019 2082 1170 2476 2603 510 3926 3659 3931 1627 2107 958 3789 3979 2255 1623 5-methoxytryptamine 710 3955 1434 3610 1135 1599 1416 1877 5475 1851 773 1267 2145 2987 690 1836 751 1789 1871 1182 1711 1079 1096 2040 829 1202 2532 1441 1638 1244 1478 3415 2639 1967 2152 742 4430 1714 3508 2737 1501 1137 5081 2609 2554 1441 531 928 1312 521 3211 1775 1433 586 1466 592 1217 2659 1140 1218 5-hydroxynorvaline NIST 619 3204 3333 3420 1802 2298 2451 2418 3074 2795 3158 1352 3936 2935 1325 3034 1538 4001 2616 2143 3758 1504 2119 3099 2034 2758 3146 3276 1741 1441 2246 1979 3110 709 2439 3111 3141 2499 1298 4445 1659 2924 2195 2004 3013 2124 1814 1982 2881 1357 3658 2582 3374 1412 2348 1313 3457 3681 2359 1922 5'-deoxy-5'-methylthioadenosine 94 389 379 356 311 271 355 428 283 339 244 182 546 401 202 313 114 281 249 196 719 208 547 388 175 363 270 395 320 185 427 390 251 241 468 349 506 590 381 476 229 453 359 175 416 185 170 368 211 130 553 249 500 229 313 211 519 800 228 462 4-hydroxybutyric acid 2475 4183 5647 9125 2237 3481 3951 6630 4012 5857 2025 2410 8633 5969 2320 4718 1998 6237 9353 2355 5049 3407 2748 5620 2060 4696 4881 6018 6512 2221 4262 5359 5077 2382 4318 2417 8040 5248 2315 10316 2799 4404 4613 2124 8062 4569 2036 2338 5080 1621 7107 8304 5426 2086 2548 1963 4911 7815 3887 3625 4-aminobutyric acid 8158 21064 23990 18949 16535 22335 20594 17856 22463 22323 18336 8262 23168 30421 7871 22635 13238 28724 18341 14036 23064 20407 21947 22323 12242 21725 24850 27624 20959 10315 20830 12661 18955 7724 20242 18522 24791 23111 12536 25040 16416 16598 18270 10940 19226 14558 12413 16311 16981 11735 33139 23700 21071 16413 8774 13304 21624 28762 16958 20820 3-phosphoglycerate 615 886 96 2361 2363 1478 1524 1281 1505 1892 1149 466 1336 3913 816 1713 951 1127 1002 1217 2253 1066 1295 2587 1201 1562 2237 1386 1216 1047 1815 1718 2215 483 1789 2114 1901 1259 1038 1323 573 988 580 342 1890 919 991 1917 1474 320 2141 1868 2856 827 1011 539 2490 3721 1927 2028 3-hydroxybutyric acid 4731 1422 4059 409 1084 471 694 3669 1786 3478 508 1572 1195 1032 2165 1426 982 984 3658 1079 1296 2041 3198 574 781 1946 677 646 344 1666 819 1602 541 1530 458 2909 1072 842 1515 1226 1497 1346 582 452 1565 1104 1855 920 363 2059 585 4207 528 559 286 1277 4999 723 935 1080 3-arylcarbonyl-alanine NIST 243 901 1014 793 838 958 1286 1202 966 1576 1944 451 1469 1649 854 2369 1130 1238 1270 1182 1207 629 1007 1305 325 780 1468 969 1490 1377 659 1249 1511 570 1839 1509 749 1747 403 5906 1091 2403 2671 370 1402 932 1157 838 1018 427 3591 1480 2325 1941 1062 441 2879 1337 1341 1863 3-aminoisobutyric acid 4018 6276 5298 3757 5377 5770 4199 4106 5004 5589 2525 4133 5330 4303 2717 3130 3795 3572 4812 3389 6121 3207 6439 5638 3894 4845 4942 5173 4148 2784 4093 4377 3839 4379 5226 4738 4746 4169 3680 5627 4085 4404 4920 5585 3884 4674 4684 9822 4441 3792 3504 3990 6634 3706 6323 4783 3969 7889 3632 4623 2-picolinic acid 53021 252679 317371 500312 126453 282495 223682 185609 253877 201238 191532 57966 273250 438041 86327 350446 111663 238912 185778 165131 343117 151315 205406 237354 140242 177600 333496 162822 138468 116555 229153 219105 305158 58323 205710 227409 323171 136497 143372 500099 83334 305898 145613 95364 252038 163112 106307 136227 212013 50422 439603 167767 179953 129110 176271 124802 478265 246473 194665 204630 2-hydroxyglutaric acid 4014 12489 16904 7113 10639 9377 8603 8803 5838 7905 13936 5526 10470 9118 6083 13787 7667 26264 6718 8012 35150 5697 8067 11442 4974 18678 21807 10674 8819 4018 7939 6409 10904 5188 21268 13515 6926 12065 5436 13109 5741 6652 9108 9498 4681 10351 3436 11616 18464 4828 14755 10047 7882 4950 6996 7192 13606 7989 10768 8996 2'-deoxyguanosine 471 1198 819 1389 911 1540 1382 1153 1477 1788 956 774 2125 1026 536 1438 401 1223 1410 660 1647 655 1003 1088 590 1575 1288 1454 1391 591 1224 1530 1637 755 2150 1051 1565 1390 724 2226 1109 2110 1436 771 1803 1542 741 695 1151 534 1652 801 848 553 790 672 2238 1568 1105 1121 2-aminobutyric acid 38394 62283 159192 44131 84050 38987 94163 56245 68907 55738 63730 65908 98020 26103 21064 68811 34568 64767 92734 71683 121647 65370 95232 92666 57495 41601 118565 102570 77217 58870 76934 53059 39504 70964 136923 64879 75393 46357 61084 49988 56574 67438 81003 91284 67963 55015 39382 119223 123491 49818 40391 55011 33203 44912 97509 61049 94731 53083 124781 76160 2,6-diaminopimelic acid 98 1710 1014 1385 329 2911 705 1391 3757 558 796 1217 1540 1716 406 1937 584 556 2645 1047 1509 540 3678 1766 703 2340 2461 4071 356 845 1608 2000 1438 1022 2194 1765 3333 687 2186 1320 1606 810 2864 1691 2214 1195 1255 1188 1003 431 2097 1200 1693 731 1521 726 843 1046 1574 653 2,5-dihydroxypyrazine NIST 8789 25217 29810 13451 24717 15232 17251 15512 20970 13206 20157 10173 17186 17487 10230 23875 15633 17956 10616 17305 25936 17702 16450 20023 11144 13878 25105 10123 24716 14809 21096 14268 11458 6474 10618 21018 16375 28068 15628 21882 12431 19905 14615 11834 30751 10245 8974 11219 7505 14122 16482 14662 17403 8988 10255 5427 15743 21686 17921 16431 2,3-dihydroxybutanoic acid NIST 279 991 1032 850 612 1049 836 976 995 1408 873 404 1211 1706 188 1574 672 1002 996 850 1132 607 696 812 660 641 1906 671 1405 688 683 629 506 382 603 940 723 992 642 1996 497 1103 596 436 1088 615 321 767 669 321 827 1477 1322 602 647 399 851 1411 951 662 1-kestose 35 438 779 492 504 1084 638 678 297 288 673 240 245 269 178 306 749 357 325 270 1689 443 1606 610 792 386 588 205 1327 463 366 327 449 154 708 1290 365 486 192 367 267 770 114 515 237 230 183 705 722 260 134 1039 593 380 1075 263 485 549 456 484 1,2,4-benzenetriol 303 737 807 522 213 291 802 857 463 607 554 458 1056 815 79 698 424 720 1274 319 582 437 412 1167 429 670 600 778 606 301 599 496 531 447 968 456 681 510 217 1408 409 416 591 270 769 674 84 425 916 174 578 1130 867 164 494 313 462 728 464 330 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID InChI Key spectrum xylitol 567437 217 6912 C00379 HEBKCHPVOIAQTA-NGQZWQHPSA-N 85:22.0 87:53.0 88:95.0 89:312.0 94:15.0 99:38.0 101:376.0 103:3875.0 104:345.0 105:78.0 107:25.0 108:24.0 110:68.0 113:18.0 115:63.0 116:117.0 117:1418.0 118:103.0 119:73.0 129:1604.0 130:163.0 131:367.0 132:26.0 133:712.0 135:29.0 142:33.0 143:88.0 147:3295.0 148:560.0 149:319.0 155:12.0 157:214.0 159:20.0 163:58.0 169:22.0 171:40.0 175:99.0 182:58.0 189:476.0 190:74.0 191:333.0 192:19.0 193:15.0 203:146.0 204:368.0 205:1143.0 206:235.0 207:58.0 208:31.0 213:9.0 217:3381.0 218:764.0 219:285.0 220:63.0 221:24.0 222:29.0 229:15.0 230:5.0 243:159.0 244:12.0 254:42.0 273:1.0 277:63.0 278:38.0 279:15.0 284:7.0 288:7.0 290:3.0 291:26.0 295:20.0 307:483.0 308:139.0 309:50.0 310:29.0 317:31.0 318:23.0 319:361.0 320:75.0 332:39.0 340:1.0 366:24.0 418:5.0 423:1.0 424:12.0 449:5.0 456:24.0 465:15.0 467:3.0 472:7.0 499:3.0 xanthurenic acid 795062 406 5699 C02470 FBZONXHGGPHHIY-UHFFFAOYSA-N 86:1400.0 87:496.0 88:139.0 90:47.0 94:10.0 95:76.0 96:123.0 97:336.0 99:914.0 100:992.0 101:68.0 102:514.0 103:715.0 104:174.0 105:343.0 106:49.0 107:59.0 108:122.0 109:75.0 112:69.0 114:294.0 115:1393.0 116:4658.0 118:525.0 119:461.0 120:100.0 121:72.0 122:95.0 123:175.0 124:18.0 127:77.0 128:251.0 130:629.0 133:303.0 134:222.0 135:428.0 136:122.0 137:144.0 138:144.0 140:276.0 141:96.0 142:168.0 143:52.0 144:289.0 146:342.0 150:82.0 151:11.0 152:82.0 153:24.0 154:66.0 155:112.0 156:864.0 157:1036.0 158:602.0 159:968.0 160:618.0 161:460.0 162:224.0 163:48.0 170:178.0 171:233.0 172:364.0 173:505.0 174:2917.0 175:588.0 176:473.0 177:116.0 178:23.0 179:300.0 181:55.0 183:80.0 184:155.0 185:307.0 186:395.0 187:434.0 188:277.0 189:227.0 190:55.0 192:90.0 196:132.0 197:11.0 198:99.0 199:212.0 200:416.0 201:666.0 202:667.0 203:396.0 204:219.0 205:111.0 206:65.0 207:43.0 213:45.0 215:240.0 216:359.0 218:570.0 219:292.0 220:129.0 224:81.0 225:13.0 226:118.0 227:63.0 228:193.0 229:360.0 230:854.0 231:659.0 232:441.0 233:400.0 234:156.0 235:128.0 236:13.0 238:3.0 240:132.0 241:75.0 242:577.0 243:236.0 244:317.0 245:473.0 246:279.0 247:309.0 248:50.0 249:57.0 250:85.0 251:16.0 256:167.0 257:11.0 258:283.0 259:399.0 260:370.0 261:305.0 262:154.0 263:115.0 264:22.0 268:49.0 270:34.0 271:106.0 272:136.0 273:331.0 274:736.0 275:870.0 276:369.0 277:259.0 278:135.0 280:66.0 281:52.0 282:93.0 286:28.0 287:44.0 288:294.0 289:626.0 290:959.0 291:959.0 292:393.0 293:149.0 295:46.0 297:33.0 300:89.0 302:471.0 303:635.0 304:652.0 305:700.0 306:361.0 307:294.0 308:92.0 309:35.0 316:264.0 317:163.0 318:663.0 319:1221.0 320:588.0 321:172.0 323:6.0 331:39.0 332:112.0 333:158.0 334:205.0 335:173.0 336:72.0 337:41.0 338:25.0 339:48.0 345:30.0 346:56.0 347:133.0 348:204.0 349:180.0 350:109.0 351:34.0 352:33.0 353:29.0 360:71.0 361:71.0 363:228.0 364:36.0 365:66.0 366:24.0 367:21.0 372:191.0 373:74.0 374:57.0 375:45.0 376:49.0 377:120.0 378:126.0 379:312.0 380:231.0 382:38.0 386:19.0 388:15.0 390:45.0 391:109.0 392:33.0 393:82.0 400:13.0 403:12.0 404:134.0 405:626.0 406:7318.0 407:13324.0 408:5567.0 409:2307.0 410:664.0 411:247.0 413:34.0 414:21.0 415:24.0 418:16.0 419:10.0 420:367.0 421:709.0 422:452.0 423:166.0 424:68.0 425:22.0 434:11.0 435:11.0 436:11.0 440:13.0 445:13.0 450:9.0 453:7.0 460:4.0 461:3.0 462:10.0 464:9.0 467:72.0 471:81.0 474:10.0 475:12.0 477:123.0 478:79.0 480:22.0 487:20.0 488:10.0 490:18.0 491:9.0 492:12.0 494:12.0 495:14.0 498:10.0 499:18.0 500:13.0 xanthosine 926133 325 64959 C01762 UBORTCNDUKBEOP-UUOKFMHZSA-N 85:67.0 86:155.0 87:150.0 88:146.0 89:671.0 93:64.0 95:58.0 97:44.0 98:90.0 99:197.0 100:550.0 101:133.0 103:3879.0 105:225.0 110:78.0 111:54.0 112:11.0 113:368.0 115:260.0 116:324.0 117:679.0 119:186.0 122:27.0 123:48.0 125:93.0 127:190.0 129:1315.0 131:290.0 133:738.0 134:188.0 135:75.0 141:43.0 142:136.0 143:165.0 144:243.0 145:138.0 146:15.0 147:4210.0 148:264.0 149:485.0 153:108.0 154:74.0 155:91.0 157:331.0 158:221.0 160:31.0 163:49.0 164:64.0 166:59.0 169:572.0 170:148.0 171:112.0 172:81.0 173:121.0 174:134.0 177:42.0 181:26.0 187:44.0 189:221.0 191:191.0 192:31.0 196:49.0 198:13.0 207:229.0 210:34.0 213:24.0 215:91.0 217:1856.0 218:564.0 219:240.0 220:65.0 221:150.0 224:42.0 225:18.0 226:15.0 227:25.0 229:111.0 230:2064.0 231:485.0 232:181.0 233:61.0 234:53.0 237:121.0 238:108.0 241:23.0 242:31.0 243:706.0 244:233.0 245:1741.0 246:354.0 247:308.0 248:28.0 252:61.0 253:32.0 258:211.0 259:330.0 260:166.0 265:320.0 266:118.0 267:42.0 273:7.0 278:39.0 279:131.0 281:1306.0 282:301.0 283:204.0 284:38.0 289:36.0 294:88.0 295:318.0 297:805.0 298:306.0 299:51.0 303:53.0 304:35.0 306:17.0 309:100.0 321:135.0 322:61.0 323:53.0 324:110.0 325:3237.0 326:872.0 327:370.0 328:151.0 329:52.0 331:21.0 333:33.0 334:7.0 335:47.0 343:24.0 345:13.0 348:195.0 349:143.0 350:29.0 351:42.0 352:52.0 353:195.0 357:21.0 359:18.0 360:23.0 367:114.0 368:186.0 369:980.0 370:443.0 371:256.0 372:45.0 373:56.0 378:45.0 381:30.0 382:18.0 387:38.0 392:29.0 395:147.0 397:8.0 398:45.0 399:30.0 401:14.0 406:21.0 407:19.0 410:98.0 411:204.0 412:136.0 416:24.0 423:61.0 424:25.0 426:81.0 427:40.0 428:33.0 429:58.0 438:10.0 444:19.0 452:28.0 453:34.0 464:33.0 465:53.0 469:25.0 471:16.0 472:22.0 482:40.0 483:84.0 484:56.0 485:49.0 486:26.0 492:10.0 496:40.0 497:44.0 499:34.0 xanthine 701688 353 1188 C00385 LRFVTYWOQMYALW-UHFFFAOYSA-N 85:2517.0 86:3710.0 87:2079.0 88:382.0 89:398.0 90:80.0 91:121.0 92:294.0 93:389.0 94:217.0 95:887.0 96:502.0 97:447.0 98:2556.0 99:3280.0 100:20394.0 101:2912.0 102:1806.0 103:2337.0 104:350.0 105:1446.0 106:113.0 107:15.0 108:151.0 109:225.0 110:796.0 111:2460.0 112:928.0 113:1375.0 114:1007.0 115:2460.0 116:1524.0 117:4430.0 118:716.0 119:955.0 120:203.0 121:149.0 122:214.0 123:385.0 124:753.0 125:1299.0 126:927.0 127:713.0 128:2133.0 129:570.0 130:2669.0 131:17683.0 132:4507.0 133:9141.0 134:902.0 135:654.0 136:317.0 137:441.0 138:525.0 139:911.0 140:685.0 141:1032.0 142:1839.0 143:1189.0 144:1769.0 145:616.0 146:309.0 147:84747.0 148:13824.0 149:7320.0 150:878.0 151:744.0 152:820.0 153:846.0 154:569.0 155:716.0 156:1197.0 157:2430.0 158:11345.0 159:2439.0 160:1405.0 161:291.0 162:120.0 163:70.0 164:555.0 165:318.0 166:708.0 167:738.0 168:653.0 169:1526.0 170:892.0 171:1982.0 172:2044.0 173:1365.0 174:2816.0 175:583.0 176:255.0 177:155.0 178:451.0 179:306.0 180:690.0 181:1323.0 182:625.0 183:1021.0 184:830.0 185:665.0 186:246.0 187:124.0 188:314.0 189:201.0 190:113.0 191:118.0 192:172.0 193:266.0 194:461.0 195:394.0 196:455.0 197:832.0 198:817.0 199:334.0 200:215.0 201:63.0 202:47.0 203:31.0 204:167.0 205:787.0 206:1099.0 207:789.0 208:613.0 209:498.0 210:743.0 211:589.0 212:251.0 213:64.0 214:219.0 215:112.0 216:56.0 217:96.0 218:145.0 219:194.0 220:462.0 221:1323.0 222:1301.0 223:1229.0 224:983.0 225:547.0 226:281.0 227:208.0 228:106.0 229:77.0 230:44.0 231:56.0 232:97.0 233:15.0 234:67.0 235:410.0 236:1550.0 237:1053.0 238:5251.0 239:1475.0 240:674.0 241:319.0 242:103.0 244:3.0 245:53.0 246:38.0 247:136.0 248:12.0 249:383.0 250:326.0 251:653.0 252:1364.0 253:811.0 254:591.0 255:251.0 256:306.0 257:108.0 259:8.0 260:48.0 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182:72.0 183:150.0 184:33.0 185:31.0 189:409.0 190:147.0 191:694.0 193:141.0 195:48.0 197:49.0 199:16.0 201:96.0 203:175.0 204:639.0 205:293.0 206:148.0 207:427.0 208:131.0 211:793.0 212:121.0 213:46.0 215:31.0 217:1531.0 218:386.0 219:205.0 221:225.0 225:144.0 226:43.0 227:288.0 228:58.0 229:35.0 232:61.0 233:58.0 241:59.0 242:262.0 243:433.0 244:178.0 245:184.0 246:54.0 247:88.0 249:41.0 254:87.0 255:35.0 257:59.0 259:50.0 263:40.0 267:45.0 270:167.0 271:3439.0 272:830.0 273:413.0 274:67.0 275:26.0 279:26.0 283:39.0 285:80.0 287:35.0 288:29.0 291:11.0 299:1415.0 300:308.0 301:164.0 302:51.0 303:18.0 305:25.0 306:78.0 313:60.0 314:59.0 315:2984.0 316:799.0 317:537.0 318:130.0 319:36.0 328:14.0 331:84.0 333:64.0 335:37.0 342:31.0 357:83.0 360:22.0 361:404.0 362:120.0 369:38.0 370:76.0 371:6.0 373:46.0 375:13.0 386:58.0 387:980.0 388:414.0 389:201.0 391:16.0 408:15.0 423:175.0 424:20.0 431:9.0 446:25.0 447:7.0 470:25.0 490:24.0 trehalose 948197 191 7427 C01083 HDTRYLNUVZCQOY-LIZSDCNHSA-N 85:94.0 98:34.0 99:34.0 103:3530.0 104:205.0 109:159.0 111:125.0 113:165.0 116:172.0 117:768.0 118:42.0 119:60.0 120:25.0 129:2648.0 130:212.0 131:480.0 132:80.0 133:615.0 135:78.0 139:73.0 140:35.0 147:3851.0 148:529.0 149:300.0 150:65.0 151:32.0 154:24.0 155:298.0 157:181.0 169:1745.0 170:122.0 171:166.0 173:76.0 174:14.0 177:56.0 181:35.0 189:344.0 190:84.0 191:3330.0 192:394.0 193:183.0 199:37.0 202:16.0 205:62.0 206:30.0 207:87.0 216:17.0 217:1688.0 218:232.0 219:78.0 227:35.0 229:97.0 230:43.0 231:56.0 233:31.0 234:37.0 235:22.0 241:72.0 243:523.0 244:124.0 245:132.0 246:21.0 247:41.0 253:23.0 255:17.0 259:37.0 263:21.0 265:25.0 271:435.0 272:78.0 273:32.0 280:16.0 286:15.0 291:35.0 293:20.0 305:41.0 313:16.0 316:14.0 318:25.0 319:98.0 331:203.0 332:39.0 345:44.0 346:15.0 361:2966.0 362:928.0 363:379.0 364:46.0 415:12.0 421:14.0 434:13.0 444:13.0 454:16.0 463:21.0 464:24.0 trans-4-hydroxyproline 484934 140 5810 C01157 PMMYEEVYMWASQN-DMTCNVIQSA-N 86:372.0 89:284.0 90:59.0 91:69.0 92:49.0 93:31.0 94:113.0 98:417.0 99:325.0 100:732.0 101:893.0 102:221.0 103:507.0 104:90.0 105:127.0 108:76.0 113:184.0 115:459.0 116:227.0 117:406.0 118:167.0 119:229.0 121:37.0 122:66.0 124:225.0 129:565.0 131:516.0 132:187.0 133:938.0 135:153.0 137:32.0 138:53.0 140:11400.0 141:1426.0 142:1450.0 143:252.0 144:87.0 145:79.0 147:2770.0 148:205.0 149:527.0 150:112.0 152:56.0 158:335.0 159:132.0 160:47.0 161:59.0 167:37.0 168:89.0 170:174.0 171:68.0 172:129.0 173:41.0 174:94.0 175:71.0 178:97.0 181:14.0 183:52.0 184:68.0 185:36.0 187:73.0 188:191.0 189:7.0 191:52.0 194:23.0 196:28.0 206:36.0 211:42.0 212:24.0 214:244.0 215:107.0 216:109.0 228:105.0 229:65.0 230:8425.0 231:1487.0 232:456.0 235:14.0 237:23.0 239:17.0 244:28.0 250:36.0 255:28.0 279:45.0 285:37.0 288:28.0 289:23.0 290:24.0 298:33.0 299:49.0 304:201.0 305:68.0 306:55.0 312:16.0 313:15.0 314:14.0 315:31.0 317:15.0 322:20.0 326:22.0 327:9.0 328:39.0 329:16.0 330:31.0 332:89.0 333:53.0 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256:884.0 257:163.0 258:87.0 260:3.0 261:4.0 263:3.0 266:33.0 276:17.0 282:591.0 283:33.0 288:5.0 299:3.0 305:8.0 315:2.0 331:60.0 332:16.0 335:193.0 336:7556.0 337:1641.0 338:803.0 339:121.0 347:6.0 351:317.0 352:85.0 353:19.0 374:3.0 398:4.0 401:6.0 403:11.0 410:12.0 414:12.0 438:8.0 452:5.0 457:2.0 460:2.0 470:8.0 478:3.0 481:1.0 488:4.0 putrescine 588119 174 1045 C00138 KIDHWZJUCRJVML-UHFFFAOYSA-N 85:624.0 86:17614.0 87:1954.0 88:701.0 95:37.0 96:1.0 97:93.0 98:646.0 99:2310.0 100:8640.0 101:1171.0 102:973.0 103:9.0 110:382.0 111:26.0 112:811.0 113:463.0 114:1772.0 115:664.0 116:1599.0 117:894.0 118:197.0 124:16.0 125:39.0 126:2092.0 127:226.0 128:1088.0 129:243.0 130:4521.0 131:1582.0 132:862.0 140:655.0 141:77.0 142:1872.0 143:265.0 144:500.0 145:66.0 146:2422.0 153:32.0 156:175.0 158:658.0 159:41.0 160:306.0 161:249.0 162:38.0 167:11.0 170:321.0 171:88.0 172:4206.0 173:1002.0 174:64169.0 175:12035.0 176:5347.0 177:502.0 178:41.0 184:47.0 185:2.0 186:296.0 187:692.0 188:367.0 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153:16.0 154:57.0 155:56.0 156:3204.0 157:481.0 158:146.0 167:21.0 168:128.0 169:26.0 172:35.0 183:15.0 184:94.0 191:110.0 192:71.0 195:28.0 198:23.0 200:96.0 201:70.0 214:82.0 215:42.0 216:19.0 217:45.0 218:113.0 219:65.0 229:33.0 230:460.0 231:85.0 232:100.0 233:32.0 240:22.0 242:35.0 245:13.0 256:20.0 258:112.0 259:43.0 263:25.0 264:19.0 270:16.0 274:50.0 303:14.0 318:429.0 319:132.0 320:33.0 324:13.0 329:24.0 339:17.0 342:16.0 351:24.0 356:16.0 365:22.0 367:31.0 369:14.0 370:24.0 371:24.0 380:13.0 383:27.0 385:34.0 393:29.0 394:25.0 402:14.0 404:22.0 405:12.0 406:35.0 407:18.0 426:23.0 435:14.0 444:14.0 469:13.0 471:32.0 477:17.0 500:14.0 N-carbamoylaspartate 611345 257 93072 C00438 HLKXYZVTANABHZ-REOHCLBHSA-N 85:289.0 86:203.0 87:242.0 89:488.0 91:478.0 92:20.0 93:91.0 96:273.0 98:129.0 99:387.0 100:2950.0 101:2993.0 102:397.0 103:839.0 104:56.0 105:432.0 106:62.0 107:135.0 113:85.0 114:106.0 115:460.0 116:842.0 117:709.0 118:198.0 119:799.0 120:61.0 121:56.0 126:31.0 127:162.0 128:73.0 129:185.0 131:1148.0 132:209.0 133:2939.0 134:386.0 135:653.0 137:114.0 141:17.0 142:72.0 143:978.0 144:172.0 145:145.0 147:10649.0 148:1769.0 149:1085.0 151:132.0 156:64.0 158:372.0 160:1459.0 161:175.0 162:132.0 163:70.0 169:34.0 174:611.0 175:92.0 177:80.0 179:69.0 181:125.0 183:94.0 188:30.0 189:298.0 190:187.0 191:434.0 192:47.0 193:1057.0 194:112.0 195:236.0 197:54.0 206:34.0 207:572.0 208:155.0 209:46.0 211:2154.0 212:243.0 213:148.0 217:1053.0 218:123.0 219:24.0 225:144.0 227:1796.0 228:217.0 229:92.0 237:30.0 241:115.0 242:19.0 243:112.0 244:54.0 255:49.0 257:3273.0 258:461.0 259:194.0 265:28.0 267:316.0 268:67.0 285:119.0 299:2574.0 300:510.0 301:161.0 315:567.0 316:60.0 317:751.0 318:166.0 319:70.0 328:41.0 341:67.0 357:991.0 358:261.0 359:677.0 360:160.0 361:77.0 370:37.0 373:15.0 374:124.0 387:315.0 388:87.0 459:157.0 460:26.0 461:17.0 N-acetyl-D-galactosamine 720730 319 440552 C05021 OVRNDRQMDRJTHS-JAJWTYFOSA-N 85:5.0 87:21.0 89:522.0 90:3.0 91:16.0 92:2.0 96:5.0 99:15.0 100:381.0 101:81.0 102:1.0 103:551.0 104:46.0 105:18.0 107:5.0 109:4.0 112:43.0 113:156.0 114:271.0 116:297.0 117:1378.0 118:2.0 127:178.0 128:2.0 129:2030.0 130:131.0 131:17.0 133:111.0 135:22.0 136:1.0 137:1.0 139:11.0 141:32.0 142:43.0 143:40.0 145:60.0 147:2330.0 148:379.0 149:5.0 150:1.0 155:89.0 156:73.0 157:1463.0 158:237.0 159:678.0 160:13.0 161:26.0 162:14.0 163:10.0 170:19.0 171:185.0 172:20.0 173:355.0 174:22.0 175:40.0 176:10.0 177:5.0 178:2.0 179:1.0 182:44.0 184:41.0 188:25.0 189:113.0 191:36.0 192:5.0 193:36.0 194:5.0 195:4.0 201:1147.0 202:569.0 203:35.0 204:315.0 205:2784.0 206:517.0 207:552.0 208:210.0 209:72.0 210:20.0 211:15.0 213:83.0 214:19.0 216:3.0 217:395.0 218:40.0 221:451.0 222:85.0 224:14.0 229:317.0 230:171.0 231:37.0 232:6.0 233:12.0 234:1.0 240:2.0 242:27.0 243:149.0 244:59.0 245:78.0 246:19.0 247:1.0 250:2.0 254:4.0 257:16.0 259:12.0 261:33.0 265:7.0 266:34.0 267:3.0 268:40.0 269:37.0 271:2.0 273:4.0 274:68.0 275:14.0 277:39.0 279:10.0 281:122.0 282:77.0 283:54.0 285:50.0 288:3.0 291:38.0 292:19.0 297:53.0 299:33.0 302:4.0 303:9.0 305:90.0 313:39.0 315:150.0 316:66.0 317:15.0 318:55.0 319:1709.0 320:544.0 321:301.0 322:35.0 323:17.0 324:15.0 326:1.0 327:41.0 329:28.0 331:3.0 332:7.0 333:10.0 334:2.0 335:1.0 336:5.0 338:1.0 339:5.0 341:79.0 343:17.0 345:5.0 350:1.0 353:1.0 354:3.0 355:103.0 356:3.0 357:10.0 368:1.0 374:54.0 375:23.0 376:2.0 380:3.0 383:11.0 387:5.0 393:1.0 401:1.0 404:1.0 405:12.0 412:11.0 416:12.0 417:29.0 429:5.0 430:5.0 431:1.0 441:4.0 446:1.0 448:27.0 460:2.0 461:102.0 462:7.0 463:18.0 474:1.0 477:2.0 478:1.0 479:7.0 489:10.0 491:3.0 497:2.0 498:4.0 N-acetylaspartic acid 548028 158 65065 C01042 OTCCIMWXFLJLIA-BYPYZUCNSA-N 85:424.0 86:274.0 87:183.0 88:123.0 93:100.0 94:61.0 95:123.0 98:237.0 99:211.0 100:820.0 101:420.0 102:186.0 103:219.0 104:72.0 107:36.0 109:95.0 110:133.0 111:191.0 112:302.0 113:107.0 114:107.0 115:220.0 116:1962.0 117:4292.0 118:543.0 119:205.0 120:45.0 121:29.0 123:35.0 124:18.0 128:132.0 129:1942.0 130:860.0 131:1103.0 132:1033.0 133:678.0 134:131.0 135:58.0 137:52.0 138:25.0 139:83.0 141:46.0 142:642.0 143:109.0 144:1199.0 145:624.0 146:252.0 147:1572.0 148:266.0 149:297.0 151:35.0 155:93.0 156:56.0 157:132.0 158:3465.0 159:580.0 160:1711.0 161:203.0 162:102.0 163:31.0 166:17.0 167:26.0 170:34.0 171:110.0 172:201.0 173:129.0 174:83.0 179:19.0 184:139.0 185:132.0 186:262.0 187:147.0 201:162.0 202:982.0 203:136.0 204:70.0 207:49.0 214:212.0 215:44.0 216:38.0 217:182.0 222:28.0 227:15.0 228:17.0 229:99.0 230:19.0 232:51.0 233:19.0 234:40.0 235:17.0 236:14.0 242:21.0 245:363.0 246:110.0 247:42.0 251:20.0 253:25.0 254:20.0 255:19.0 257:566.0 258:149.0 259:66.0 262:25.0 263:36.0 265:28.0 266:28.0 271:16.0 272:24.0 273:14.0 274:14.0 275:127.0 276:121.0 279:26.0 283:20.0 285:18.0 287:39.0 292:20.0 297:17.0 298:16.0 300:31.0 304:317.0 309:24.0 311:29.0 319:21.0 321:12.0 326:19.0 327:27.0 328:17.0 329:21.0 331:14.0 332:24.0 335:39.0 338:13.0 342:20.0 344:20.0 345:12.0 346:20.0 348:16.0 350:21.0 351:22.0 354:35.0 356:22.0 357:25.0 359:21.0 360:22.0 361:30.0 362:28.0 363:17.0 367:14.0 369:32.0 370:21.0 374:31.0 377:32.0 378:26.0 380:24.0 382:30.0 386:17.0 389:13.0 390:19.0 395:19.0 397:26.0 399:21.0 403:19.0 405:20.0 407:29.0 409:37.0 428:32.0 432:28.0 436:23.0 437:38.0 443:18.0 444:13.0 447:26.0 449:24.0 450:22.0 451:30.0 452:20.0 455:34.0 459:41.0 468:31.0 473:35.0 477:20.0 486:20.0 488:23.0 491:13.0 497:26.0 500:15.0 myristic acid 634414 285 11005 C06424 TUNFSRHWOTWDNC-UHFFFAOYSA-N 85:1672.0 86:922.0 87:259.0 88:617.0 89:2301.0 90:194.0 91:565.0 93:1089.0 94:262.0 95:2947.0 96:479.0 97:1977.0 98:1752.0 99:1650.0 100:382.0 101:1406.0 104:452.0 105:1305.0 106:321.0 107:394.0 108:204.0 109:725.0 110:354.0 111:699.0 112:710.0 116:3547.0 117:55137.0 118:5160.0 119:1775.0 120:155.0 121:314.0 122:68.0 123:74.0 124:132.0 125:204.0 128:186.0 129:23236.0 130:2963.0 131:10163.0 132:11889.0 133:3977.0 134:251.0 135:196.0 137:213.0 142:380.0 143:1660.0 144:258.0 145:6827.0 146:1002.0 154:132.0 157:1595.0 158:190.0 159:829.0 160:108.0 165:86.0 167:466.0 168:55.0 171:571.0 172:167.0 173:1219.0 174:373.0 182:85.0 184:132.0 185:1121.0 186:96.0 187:483.0 188:195.0 190:289.0 194:89.0 195:15.0 197:77.0 199:354.0 200:238.0 201:1314.0 202:210.0 210:76.0 213:352.0 214:117.0 215:254.0 216:112.0 222:61.0 225:68.0 226:54.0 227:76.0 228:80.0 229:237.0 230:251.0 236:18.0 238:15.0 239:50.0 240:46.0 241:393.0 242:363.0 243:137.0 244:281.0 246:56.0 250:55.0 251:52.0 253:35.0 255:197.0 256:135.0 257:304.0 258:149.0 265:135.0 266:9.0 267:40.0 268:20.0 270:86.0 271:172.0 273:243.0 274:51.0 281:39.0 285:4066.0 286:965.0 287:455.0 288:81.0 289:46.0 292:47.0 302:41.0 306:80.0 313:35.0 314:11.0 315:14.0 316:113.0 321:192.0 322:27.0 325:23.0 327:25.0 329:41.0 330:45.0 334:24.0 337:8.0 338:30.0 339:17.0 344:39.0 346:67.0 347:84.0 359:31.0 368:8.0 377:45.0 385:12.0 390:23.0 391:18.0 393:30.0 403:17.0 405:18.0 439:24.0 441:22.0 461:23.0 466:59.0 467:34.0 469:28.0 491:18.0 myo-inositol 730022 305 892 C00137 CDAISMWEOUEBRE-UHFFFAOYSA-N 85:113.0 86:491.0 87:31.0 88:19.0 89:298.0 90:43.0 95:6.0 99:170.0 100:411.0 101:320.0 102:164.0 103:3399.0 104:366.0 105:2.0 107:22.0 108:49.0 109:262.0 111:243.0 112:149.0 113:176.0 114:90.0 115:187.0 116:296.0 117:1042.0 118:228.0 119:212.0 121:1.0 123:6.0 124:38.0 125:22.0 126:73.0 127:67.0 128:163.0 129:4240.0 130:611.0 131:1566.0 132:262.0 133:3203.0 134:572.0 135:421.0 136:43.0 138:92.0 139:9.0 140:9.0 142:100.0 143:992.0 144:486.0 145:176.0 147:12285.0 148:1910.0 149:1382.0 150:114.0 151:150.0 152:3.0 153:80.0 154:28.0 155:134.0 157:450.0 158:183.0 159:71.0 161:161.0 162:19.0 165:22.0 168:8.0 169:204.0 170:123.0 171:159.0 172:11.0 173:59.0 174:708.0 175:214.0 177:312.0 178:31.0 179:9.0 181:23.0 182:233.0 183:125.0 184:165.0 185:64.0 189:488.0 190:276.0 191:5177.0 192:982.0 193:356.0 194:65.0 196:54.0 197:732.0 198:524.0 199:90.0 200:284.0 201:47.0 203:128.0 204:1900.0 205:544.0 206:210.0 207:117.0 208:190.0 209:44.0 210:51.0 211:40.0 212:15.0 214:11.0 215:101.0 216:5.0 217:8834.0 218:1837.0 219:969.0 220:74.0 221:785.0 222:165.0 223:125.0 224:40.0 226:190.0 227:115.0 228:140.0 229:48.0 230:117.0 231:157.0 232:21.0 233:1.0 236:4.0 239:56.0 240:36.0 241:98.0 242:8.0 243:275.0 244:82.0 245:10.0 246:20.0 254:17.0 255:20.0 256:6.0 257:11.0 264:22.0 265:1345.0 266:233.0 267:22.0 268:55.0 271:46.0 272:45.0 274:3.0 279:20.0 289:1.0 291:437.0 292:80.0 293:120.0 297:3.0 298:227.0 299:108.0 301:104.0 303:79.0 305:5040.0 306:1576.0 307:694.0 308:57.0 309:60.0 312:9.0 316:7.0 317:110.0 318:2317.0 319:848.0 320:390.0 321:73.0 322:29.0 324:10.0 327:4.0 330:51.0 331:6.0 332:17.0 343:14.0 353:16.0 354:55.0 360:1.0 367:360.0 368:76.0 369:43.0 371:3.0 373:39.0 374:49.0 379:15.0 382:80.0 385:33.0 393:92.0 394:22.0 395:3.0 403:4.0 404:4.0 405:15.0 412:14.0 418:12.0 420:32.0 422:3.0 432:284.0 433:196.0 434:130.0 437:1.0 442:52.0 443:101.0 445:21.0 446:5.0 448:2.0 455:30.0 456:22.0 458:46.0 464:5.0 478:1.0 483:6.0 methyl O-D-galactopyranoside 630836 204 94214 C03619 HOVAGTYPODGVJG-VOQCIKJUSA-N 85:74.0 86:12.0 87:134.0 88:68.0 89:1655.0 90:104.0 91:27.0 95:3.0 96:6.0 97:2.0 98:9.0 99:77.0 100:29.0 101:396.0 102:59.0 103:3447.0 104:316.0 105:190.0 106:20.0 109:22.0 110:4.0 111:63.0 112:10.0 113:65.0 114:78.0 115:69.0 116:268.0 117:709.0 118:65.0 119:148.0 121:10.0 125:7.0 126:38.0 127:54.0 128:13.0 129:1102.0 130:73.0 131:445.0 132:68.0 133:2743.0 134:271.0 135:128.0 136:16.0 138:1.0 139:3.0 140:2.0 141:31.0 142:44.0 143:250.0 144:43.0 145:40.0 146:60.0 147:2292.0 148:294.0 149:251.0 150:3.0 151:9.0 152:8.0 153:11.0 154:2.0 155:75.0 156:12.0 157:7.0 158:8.0 159:76.0 161:7.0 163:84.0 164:1.0 165:4.0 169:100.0 170:28.0 171:21.0 172:77.0 175:35.0 177:32.0 180:3.0 182:6.0 183:20.0 185:24.0 186:5.0 187:32.0 188:12.0 189:682.0 190:162.0 191:296.0 192:45.0 193:14.0 194:1.0 195:3.0 196:7.0 197:11.0 198:12.0 200:4.0 201:55.0 202:17.0 203:112.0 204:6218.0 205:1446.0 206:545.0 207:111.0 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425:27.0 426:66.0 428:14.0 429:42.0 431:16.0 432:30.0 433:51.0 434:35.0 441:8.0 445:3.0 448:1.0 449:72.0 450:94.0 451:73.0 453:4.0 455:6.0 456:23.0 457:10.0 458:54.0 459:632.0 460:322.0 461:275.0 462:147.0 463:21.0 466:29.0 467:17.0 468:27.0 476:12.0 477:11.0 478:1.0 479:30.0 481:8.0 483:30.0 484:14.0 487:2.0 488:27.0 489:21.0 490:14.0 491:35.0 492:1.0 493:13.0 494:4.0 495:10.0 fructose 641863 307 439709 C02336 RFSUNEUAIZKAJO-ARQDHWQXSA-N 86:65.0 87:79.0 88:18.0 89:2281.0 90:143.0 99:37.0 100:388.0 101:537.0 102:77.0 103:13851.0 104:1258.0 105:563.0 113:20.0 114:164.0 115:201.0 117:1833.0 118:120.0 119:138.0 122:14.0 125:109.0 128:143.0 129:782.0 130:84.0 131:499.0 133:1810.0 134:211.0 135:10.0 136:17.0 142:22.0 143:105.0 145:56.0 147:4583.0 148:705.0 149:481.0 150:25.0 151:26.0 156:27.0 157:146.0 159:19.0 163:118.0 167:3.0 171:41.0 172:378.0 173:354.0 174:56.0 175:98.0 177:82.0 181:29.0 183:2.0 186:52.0 187:17.0 188:58.0 189:581.0 190:83.0 191:354.0 192:83.0 201:192.0 204:349.0 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442:10.0 449:1.0 450:3.0 457:2.0 458:1.0 460:9.0 463:1.0 466:9.0 467:11.0 469:8.0 470:20.0 478:5.0 482:2.0 488:6.0 499:14.0 ethanolamine 344719 174 700 C00189 HZAXFHJVJLSVMW-UHFFFAOYSA-N 85:264.0 86:22410.0 87:2464.0 88:1167.0 89:864.0 90:146.0 91:145.0 92:17.0 93:231.0 95:19.0 98:171.0 99:314.0 100:23665.0 101:2784.0 102:1878.0 103:1289.0 104:174.0 105:611.0 107:614.0 108:113.0 110:216.0 111:30.0 112:10.0 113:773.0 114:2996.0 115:1679.0 116:1285.0 117:1574.0 118:333.0 119:1092.0 120:245.0 121:402.0 122:18.0 123:33.0 124:42.0 128:44.0 129:170.0 130:2698.0 131:3342.0 132:927.0 133:8712.0 134:1031.0 135:1490.0 136:212.0 137:520.0 139:68.0 142:63.0 143:25.0 144:719.0 145:46.0 146:391.0 147:13692.0 148:2351.0 149:825.0 150:32.0 151:383.0 152:10.0 153:55.0 159:25.0 160:116.0 161:45.0 162:42.0 163:5.0 165:167.0 166:112.0 167:183.0 172:1023.0 173:230.0 174:51790.0 175:9135.0 176:4211.0 177:576.0 178:96.0 179:234.0 180:2.0 181:415.0 182:28.0 183:27.0 184:47.0 187:62.0 188:760.0 189:413.0 190:45.0 191:553.0 192:109.0 193:818.0 194:130.0 195:134.0 197:31.0 200:27.0 204:147.0 207:641.0 208:87.0 209:69.0 210:81.0 211:1018.0 212:156.0 213:89.0 224:32.0 225:399.0 226:4.0 227:113.0 228:56.0 237:6.0 241:8.0 246:1.0 253:12.0 257:76.0 258:6.0 262:777.0 263:267.0 264:70.0 265:10.0 266:7.0 269:12.0 274:12.0 283:450.0 284:35.0 285:47.0 286:231.0 287:26.0 295:35.0 297:21.0 298:57.0 299:6468.0 300:1712.0 301:927.0 302:41.0 303:23.0 313:10.0 314:904.0 315:237.0 316:95.0 317:2.0 319:15.0 328:14.0 358:21.0 408:4.0 424:5.0 430:6.0 439:11.0 447:18.0 450:45.0 453:16.0 495:1.0 498:5.0 enolpyruvate NIST 234394 217 1005 C00074 DTBNBXWJWCWCIK-UHFFFAOYSA-N 85:72.0 86:319.0 87:712.0 88:700.0 89:28.0 90:24.0 91:16.0 92:32.0 93:3.0 97:16.0 99:126.0 100:271.0 101:92.0 102:495.0 103:57.0 104:47.0 105:38.0 106:90.0 107:819.0 108:294.0 110:702.0 111:342.0 113:543.0 114:39.0 115:324.0 118:82.0 120:96.0 124:11.0 125:301.0 126:257.0 127:693.0 130:102.0 131:827.0 133:419.0 134:585.0 136:215.0 137:19.0 143:30.0 144:43.0 146:3.0 147:26175.0 148:4289.0 149:2351.0 150:45.0 151:100.0 152:39.0 153:16.0 166:2.0 168:74.0 171:16.0 173:92.0 180:3.0 184:366.0 185:177.0 186:52.0 189:740.0 190:150.0 198:30.0 199:85.0 201:124.0 202:1.0 209:13.0 213:32.0 215:31.0 217:3207.0 218:576.0 219:243.0 228:13.0 244:71.0 245:10.0 246:7.0 253:4.0 255:35.0 262:4.0 266:6.0 269:4.0 274:14.0 277:3.0 280:18.0 288:14.0 318:18.0 326:4.0 331:11.0 332:3.0 336:24.0 340:10.0 346:2.0 359:21.0 361:4.0 363:1.0 367:7.0 376:18.0 379:3.0 380:1.0 382:2.0 385:12.0 387:2.0 391:5.0 395:1.0 399:4.0 402:10.0 404:5.0 407:2.0 412:1.0 413:20.0 414:3.0 415:1.0 427:1.0 429:22.0 431:6.0 435:2.0 441:13.0 445:2.0 448:2.0 449:14.0 457:10.0 464:9.0 466:3.0 468:1.0 469:19.0 497:7.0 dodecanol 507619 243 8193 C02277 LQZZUXJYWNFBMV-UHFFFAOYSA-N 85:402.0 86:5.0 87:55.0 88:22.0 89:1221.0 90:28.0 91:164.0 97:1064.0 98:48.0 99:290.0 101:655.0 102:50.0 103:1071.0 104:12.0 105:2.0 107:23.0 110:75.0 111:463.0 113:15.0 115:147.0 116:5.0 117:2.0 119:2.0 124:1.0 125:24.0 127:111.0 129:13.0 130:11.0 132:11.0 133:6.0 143:5.0 147:15.0 166:1.0 171:74.0 175:5.0 185:1.0 188:2.0 189:11.0 190:4.0 191:1.0 220:259.0 221:14.0 223:3.0 243:1615.0 244:323.0 245:42.0 263:4.0 264:1.0 313:3.0 422:3.0 dihydroxyacetone 332120 89 670 C00184 RXKJFZQQPQGTFL-UHFFFAOYSA-N 85:347.0 86:296.0 87:242.0 88:356.0 89:3561.0 90:168.0 97:34.0 98:98.0 99:129.0 100:1180.0 101:141.0 102:427.0 103:3726.0 104:261.0 105:358.0 110:95.0 111:8.0 114:1204.0 115:134.0 116:33.0 117:58.0 119:160.0 120:2.0 121:18.0 128:42.0 130:6.0 131:151.0 133:1424.0 134:167.0 135:46.0 136:7.0 139:4.0 142:708.0 143:3.0 147:3616.0 148:459.0 149:251.0 150:1.0 151:34.0 152:3.0 154:4.0 157:51.0 158:20.0 160:521.0 161:36.0 162:1.0 163:1626.0 164:231.0 165:86.0 170:2.0 171:11.0 172:118.0 173:1059.0 174:166.0 177:2.0 179:3.0 181:15.0 182:2.0 188:11.0 189:72.0 191:57.0 196:16.0 197:7.0 202:73.0 204:6.0 205:7.0 214:1.0 215:1.0 224:1.0 229:3.0 230:1.0 232:60.0 235:5.0 248:321.0 249:22.0 251:2.0 255:3.0 257:1.0 259:6.0 261:7.0 263:16.0 271:2.0 274:2.0 278:2.0 285:5.0 288:1.0 291:5.0 294:8.0 296:4.0 302:7.0 303:13.0 304:6.0 310:8.0 311:3.0 312:3.0 313:7.0 324:5.0 330:2.0 332:1.0 334:1.0 342:4.0 343:6.0 344:7.0 345:10.0 351:3.0 357:4.0 358:2.0 367:6.0 372:6.0 373:5.0 375:33.0 380:9.0 386:2.0 387:4.0 388:1.0 392:2.0 393:7.0 395:4.0 397:1.0 399:3.0 402:5.0 404:3.0 407:1.0 412:2.0 419:7.0 421:4.0 422:2.0 424:1.0 440:3.0 449:3.0 451:6.0 454:7.0 465:7.0 471:1.0 472:1.0 481:3.0 483:16.0 484:5.0 487:2.0 488:6.0 493:7.0 500:3.0 cystine 804619 218 595 C01420 LEVWYRKDKASIDU-UHFFFAOYSA-N 85:108.0 86:247.0 87:139.0 88:76.0 89:69.0 91:149.0 92:44.0 93:30.0 95:38.0 98:79.0 99:84.0 100:3048.0 101:429.0 102:207.0 103:131.0 104:31.0 109:39.0 111:37.0 114:248.0 115:750.0 116:370.0 117:152.0 118:99.0 119:32.0 120:118.0 121:41.0 122:20.0 128:86.0 129:101.0 130:257.0 131:402.0 132:617.0 133:343.0 134:123.0 135:57.0 143:27.0 144:115.0 145:43.0 146:3584.0 147:1813.0 148:1380.0 149:261.0 156:21.0 157:29.0 158:55.0 160:66.0 167:29.0 172:110.0 173:20.0 174:87.0 178:272.0 179:44.0 188:147.0 194:27.0 195:18.0 201:20.0 202:50.0 203:99.0 205:31.0 207:52.0 216:208.0 218:3003.0 219:625.0 220:327.0 221:84.0 230:22.0 232:341.0 241:16.0 243:13.0 246:15.0 250:69.0 260:32.0 264:234.0 265:140.0 266:534.0 267:67.0 268:64.0 274:12.0 277:25.0 281:20.0 288:47.0 289:53.0 290:16.0 296:42.0 297:151.0 299:39.0 300:23.0 302:24.0 303:23.0 308:13.0 317:31.0 322:33.0 332:16.0 338:18.0 339:32.0 347:17.0 367:20.0 382:14.0 411:142.0 487:14.0 cysteine-glycine 715335 220 439498 C01419 ZUKPVRWZDMRIEO-VKHMYHEASA-N 85:185.0 86:404.0 88:100.0 90:67.0 91:332.0 92:34.0 94:53.0 97:57.0 98:151.0 99:49.0 100:1375.0 101:377.0 102:262.0 103:390.0 104:15.0 105:20.0 107:142.0 110:50.0 112:23.0 113:69.0 114:78.0 115:367.0 116:813.0 118:39.0 126:62.0 129:25.0 130:279.0 131:65.0 132:916.0 134:134.0 135:1.0 141:102.0 142:99.0 144:44.0 146:198.0 147:351.0 148:451.0 154:30.0 155:46.0 157:102.0 158:256.0 159:18.0 160:51.0 172:591.0 173:91.0 174:739.0 175:61.0 176:92.0 184:106.0 185:132.0 186:10.0 190:1.0 197:1.0 199:28.0 200:48.0 204:65.0 213:6.0 217:49.0 218:12.0 220:4383.0 221:868.0 222:561.0 223:12.0 232:4.0 233:9.0 252:6.0 258:3.0 263:6.0 270:4.0 271:17.0 273:14.0 275:620.0 276:137.0 277:59.0 279:4.0 287:2.0 290:28.0 292:19.0 293:41.0 299:15.0 309:6.0 324:14.0 346:2.0 351:24.0 357:1.0 361:43.0 369:24.0 379:49.0 402:1.0 411:21.0 429:9.0 445:10.0 448:2.0 450:13.0 461:5.0 463:4.0 465:8.0 486:8.0 cysteine 500158 220 5862 C00097 XUJNEKJLAYXESH-REOHCLBHSA-N 86:175.0 90:83.0 91:341.0 97:81.0 98:68.0 100:3118.0 101:289.0 102:126.0 103:157.0 104:40.0 106:71.0 111:61.0 112:46.0 113:48.0 115:193.0 116:681.0 117:121.0 119:107.0 120:61.0 130:238.0 132:808.0 133:307.0 135:39.0 146:182.0 147:1274.0 149:187.0 163:84.0 172:22.0 204:108.0 217:15.0 218:2544.0 219:362.0 220:2803.0 221:383.0 222:297.0 223:28.0 231:29.0 232:38.0 262:21.0 287:23.0 301:27.0 304:25.0 312:12.0 322:14.0 325:41.0 330:18.0 336:30.0 348:15.0 365:12.0 377:21.0 394:15.0 399:20.0 404:21.0 406:19.0 409:25.0 439:20.0 449:26.0 465:33.0 480:25.0 495:26.0 499:25.0 cystathionine nist 772979 218 439258 C02291 ILRYLPWNYFXEMH-WHFBIAKZSA-N 86:547.0 87:334.0 88:926.0 89:73.0 90:116.0 91:198.0 93:86.0 94:37.0 98:251.0 99:32.0 100:5732.0 101:861.0 102:512.0 103:716.0 104:72.0 112:254.0 113:42.0 114:1175.0 115:801.0 116:742.0 117:451.0 118:209.0 119:133.0 126:208.0 128:12851.0 129:1939.0 130:1180.0 131:791.0 132:939.0 133:917.0 134:198.0 135:73.0 138:192.0 142:46.0 143:41.0 144:122.0 145:63.0 146:194.0 147:5218.0 148:1466.0 149:599.0 150:66.0 156:100.0 157:65.0 158:80.0 159:82.0 160:2317.0 161:415.0 162:400.0 163:192.0 164:53.0 165:22.0 172:224.0 173:64.0 174:364.0 176:281.0 177:40.0 178:46.0 186:48.0 188:541.0 189:81.0 190:186.0 192:26.0 197:18.0 200:54.0 202:962.0 203:406.0 204:247.0 205:117.0 206:53.0 213:19.0 216:387.0 217:108.0 218:9157.0 219:2076.0 220:788.0 221:91.0 222:33.0 223:17.0 230:164.0 231:60.0 232:253.0 233:75.0 234:92.0 235:22.0 236:26.0 241:14.0 244:30.0 245:922.0 246:332.0 247:112.0 248:25.0 260:97.0 261:49.0 262:137.0 266:34.0 274:117.0 275:55.0 277:45.0 278:1669.0 279:448.0 280:243.0 288:96.0 289:28.0 291:421.0 292:531.0 293:286.0 294:108.0 conduritol-beta-epoxide minor 675635 318 9989541 ZHMWOVGZCINIHW-SPHYCDKFSA-N 85:36.0 86:264.0 87:119.0 89:71.0 90:3.0 96:4.0 97:45.0 100:25.0 101:25.0 102:89.0 103:1499.0 104:98.0 106:19.0 108:25.0 110:52.0 111:13.0 113:96.0 114:7.0 115:120.0 116:89.0 117:65.0 120:22.0 121:16.0 122:20.0 125:21.0 126:64.0 127:5.0 128:52.0 129:2124.0 130:118.0 131:398.0 132:68.0 133:1415.0 139:13.0 140:24.0 141:13.0 142:4.0 143:397.0 144:106.0 146:101.0 147:5675.0 148:698.0 149:369.0 150:2.0 153:7.0 154:265.0 159:257.0 160:21.0 161:150.0 162:2.0 164:1.0 167:6.0 169:31.0 171:69.0 172:1.0 174:7.0 176:19.0 177:98.0 178:19.0 179:437.0 180:61.0 182:17.0 184:26.0 185:24.0 187:24.0 189:113.0 190:146.0 191:2677.0 192:388.0 193:165.0 197:141.0 198:1.0 199:61.0 200:33.0 202:8.0 204:806.0 205:402.0 206:111.0 208:1.0 211:9.0 213:15.0 215:50.0 217:4038.0 218:487.0 219:244.0 220:186.0 221:455.0 222:43.0 223:2.0 227:30.0 228:8.0 229:11.0 230:77.0 233:165.0 234:14.0 237:7.0 239:75.0 240:3.0 241:257.0 242:41.0 243:116.0 244:58.0 247:15.0 253:22.0 255:23.0 256:8.0 257:681.0 258:125.0 260:77.0 261:37.0 265:1048.0 266:188.0 267:197.0 268:72.0 270:11.0 271:17.0 272:24.0 274:15.0 277:1.0 278:4.0 279:26.0 282:19.0 283:9.0 286:27.0 288:14.0 289:59.0 291:247.0 292:34.0 293:78.0 295:12.0 298:26.0 300:18.0 301:16.0 304:10.0 305:2404.0 306:625.0 307:293.0 308:31.0 309:5.0 314:34.0 315:109.0 316:16.0 317:40.0 318:2741.0 319:988.0 320:374.0 321:61.0 322:23.0 325:33.0 326:28.0 331:512.0 332:127.0 333:7.0 335:28.0 336:3.0 341:13.0 342:7.0 344:8.0 349:4.0 354:11.0 357:13.0 361:27.0 367:139.0 368:148.0 369:104.0 370:3.0 371:6.0 384:1.0 386:6.0 390:6.0 393:38.0 394:13.0 395:12.0 396:1.0 403:5.0 407:3.0 413:5.0 419:109.0 424:33.0 432:119.0 433:160.0 434:80.0 435:23.0 443:18.0 452:4.0 455:13.0 460:2.0 467:7.0 472:1.0 479:9.0 485:3.0 491:1.0 492:5.0 497:17.0 citrulline 621404 157 9750 C00327 RHGKLRLOHDJJDR-BYPYZUCNSA-N 85:138.0 86:318.0 89:143.0 90:82.0 91:114.0 92:81.0 95:62.0 97:103.0 98:473.0 99:700.0 100:1254.0 101:216.0 102:109.0 103:52.0 104:50.0 107:195.0 108:36.0 109:94.0 110:101.0 111:43.0 113:64.0 114:128.0 115:311.0 116:35.0 117:38.0 118:54.0 120:48.0 122:24.0 124:39.0 126:87.0 127:262.0 128:173.0 129:140.0 130:668.0 132:139.0 133:229.0 134:91.0 138:26.0 140:306.0 141:1077.0 142:2134.0 143:284.0 144:260.0 146:40.0 148:41.0 154:101.0 155:180.0 156:166.0 157:5040.0 158:728.0 159:259.0 160:31.0 161:5.0 166:124.0 168:45.0 169:63.0 170:68.0 171:389.0 172:369.0 173:104.0 178:23.0 183:59.0 185:5.0 187:198.0 188:55.0 193:561.0 199:41.0 205:66.0 208:143.0 215:8.0 216:163.0 218:204.0 220:99.0 231:23.0 240:17.0 241:1.0 244:154.0 245:45.0 250:177.0 254:65.0 255:17.0 256:1415.0 257:323.0 258:102.0 264:8.0 270:294.0 271:29.0 273:80.0 280:53.0 305:1.0 311:24.0 313:15.0 320:6.0 332:11.0 347:3.0 352:9.0 354:17.0 358:25.0 372:15.0 375:16.0 387:43.0 401:34.0 449:23.0 451:16.0 462:17.0 484:2.0 citric acid 617342 273 311 C00158 KRKNYBCHXYNGOX-UHFFFAOYSA-N 85:108.0 87:167.0 88:92.0 89:136.0 92:58.0 93:86.0 95:193.0 96:108.0 97:78.0 99:605.0 100:143.0 101:223.0 102:92.0 103:336.0 104:70.0 105:58.0 109:24.0 110:55.0 111:256.0 112:15.0 114:87.0 115:639.0 116:312.0 117:522.0 118:105.0 119:62.0 120:32.0 124:17.0 125:53.0 126:49.0 127:177.0 128:22.0 129:915.0 131:952.0 132:92.0 133:1929.0 134:60.0 135:258.0 136:35.0 137:44.0 139:90.0 140:83.0 141:331.0 142:86.0 143:477.0 144:77.0 145:76.0 146:47.0 147:10067.0 148:1778.0 149:1131.0 150:225.0 151:7.0 152:37.0 153:16.0 155:64.0 156:38.0 157:237.0 158:61.0 159:72.0 160:57.0 161:96.0 162:22.0 163:183.0 164:27.0 165:59.0 166:35.0 167:23.0 168:16.0 169:129.0 170:11.0 171:168.0 172:64.0 173:128.0 174:50.0 175:66.0 177:28.0 178:42.0 179:36.0 182:29.0 183:1284.0 184:180.0 185:362.0 186:68.0 187:31.0 188:26.0 189:120.0 190:135.0 191:107.0 192:45.0 193:28.0 195:34.0 196:25.0 197:16.0 198:22.0 199:13.0 200:24.0 201:86.0 202:21.0 204:64.0 205:91.0 207:168.0 210:13.0 211:1318.0 212:188.0 213:146.0 215:221.0 217:281.0 218:68.0 221:479.0 222:99.0 223:38.0 227:35.0 228:49.0 229:92.0 230:87.0 231:131.0 233:43.0 234:40.0 237:17.0 240:19.0 242:17.0 243:20.0 245:53.0 246:24.0 247:19.0 249:25.0 250:23.0 253:19.0 256:18.0 257:581.0 259:94.0 260:49.0 262:16.0 267:28.0 268:44.0 269:27.0 271:44.0 272:64.0 273:4585.0 274:923.0 275:418.0 276:93.0 277:45.0 278:30.0 279:22.0 283:37.0 285:183.0 287:95.0 289:27.0 290:23.0 292:21.0 298:25.0 300:27.0 301:92.0 302:68.0 303:84.0 304:55.0 305:240.0 306:21.0 307:23.0 308:16.0 312:30.0 320:6.0 322:31.0 325:26.0 326:12.0 329:18.0 330:24.0 331:44.0 332:21.0 335:42.0 337:12.0 343:20.0 346:38.0 347:722.0 348:178.0 349:50.0 350:35.0 355:20.0 356:13.0 358:12.0 363:419.0 364:156.0 365:44.0 367:29.0 370:19.0 374:37.0 375:555.0 376:155.0 379:17.0 396:37.0 400:33.0 407:23.0 420:20.0 423:23.0 429:17.0 437:28.0 439:31.0 448:42.0 449:41.0 450:16.0 452:31.0 455:26.0 456:19.0 457:27.0 459:32.0 461:28.0 462:28.0 464:32.0 465:80.0 467:9.0 469:42.0 472:23.0 473:25.0 474:23.0 476:34.0 477:20.0 482:28.0 486:35.0 488:28.0 491:30.0 492:25.0 499:16.0 500:39.0 cholesterol 1078536 129 5997 C00187 HVYWMOMLDIMFJA-DPAQBDIFSA-N 85:3277.0 86:357.0 87:698.0 88:331.0 89:2173.0 90:402.0 91:29340.0 92:4360.0 93:20764.0 94:3772.0 95:27816.0 96:2369.0 97:5814.0 98:576.0 99:1514.0 100:67.0 101:2755.0 102:616.0 103:3141.0 104:1732.0 105:26895.0 106:4885.0 107:20090.0 108:3742.0 109:12657.0 110:1522.0 111:3689.0 112:263.0 113:906.0 114:11.0 115:5342.0 116:2555.0 117:9801.0 118:2755.0 119:20567.0 120:8989.0 121:16634.0 122:2141.0 123:4503.0 124:437.0 125:1170.0 127:1663.0 128:3577.0 129:54005.0 130:8829.0 131:13284.0 132:3825.0 133:11161.0 134:2718.0 135:6902.0 136:1043.0 137:1921.0 138:221.0 139:366.0 140:34.0 141:1736.0 142:1564.0 143:8660.0 144:2673.0 145:14947.0 146:3939.0 147:8061.0 148:1915.0 149:3985.0 150:610.0 151:1319.0 152:408.0 153:758.0 154:319.0 155:3169.0 156:1021.0 157:3810.0 158:1828.0 159:9076.0 160:5601.0 161:6795.0 162:1227.0 163:4384.0 164:458.0 165:1284.0 166:161.0 167:384.0 168:347.0 169:1185.0 170:423.0 171:2081.0 172:834.0 173:3703.0 174:1262.0 175:2235.0 176:439.0 177:1560.0 178:113.0 179:858.0 180:243.0 181:887.0 182:560.0 183:716.0 184:280.0 185:1819.0 186:590.0 187:1277.0 188:206.0 189:1339.0 190:309.0 191:332.0 192:162.0 193:955.0 194:180.0 195:202.0 196:482.0 197:729.0 198:263.0 199:1768.0 200:662.0 201:1515.0 202:242.0 203:1729.0 204:370.0 205:745.0 206:395.0 207:1056.0 208:276.0 209:107.0 210:110.0 211:254.0 212:189.0 213:3077.0 214:734.0 215:1368.0 216:439.0 217:1498.0 218:326.0 219:1206.0 220:313.0 221:23.0 224:30.0 225:87.0 226:79.0 227:502.0 228:534.0 229:661.0 230:170.0 231:364.0 232:115.0 233:900.0 234:177.0 235:204.0 236:85.0 237:55.0 238:52.0 239:177.0 240:60.0 241:339.0 242:144.0 243:210.0 244:59.0 245:572.0 246:461.0 247:2344.0 248:403.0 249:125.0 250:59.0 252:53.0 253:179.0 254:30.0 255:2800.0 256:601.0 257:163.0 258:64.0 259:538.0 260:243.0 261:199.0 263:32.0 264:23.0 265:65.0 273:274.0 274:225.0 275:639.0 276:187.0 281:145.0 282:75.0 283:120.0 284:36.0 285:63.0 286:82.0 287:170.0 288:74.0 289:90.0 290:43.0 291:75.0 292:49.0 293:15.0 296:49.0 297:104.0 298:74.0 299:129.0 300:98.0 301:381.0 302:72.0 303:115.0 306:40.0 309:24.0 310:40.0 311:54.0 313:138.0 314:139.0 315:97.0 316:21.0 317:63.0 325:87.0 326:283.0 327:494.0 328:1516.0 329:5692.0 330:1874.0 331:297.0 332:48.0 333:26.0 339:121.0 340:250.0 341:51.0 342:94.0 345:35.0 348:13.0 350:24.0 352:51.0 353:2296.0 354:1049.0 355:294.0 356:56.0 359:28.0 360:26.0 366:37.0 367:311.0 368:4398.0 369:2014.0 370:454.0 371:32.0 373:31.0 377:19.0 381:21.0 383:18.0 384:15.0 387:31.0 389:26.0 401:14.0 402:26.0 409:16.0 418:10.0 420:7.0 426:14.0 430:34.0 443:382.0 444:223.0 445:52.0 448:21.0 452:20.0 455:31.0 456:34.0 457:237.0 458:1008.0 459:866.0 460:253.0 461:82.0 462:32.0 484:18.0 486:19.0 cellobiose 932179 204 6255 C01971 GUBGYTABKSRVRQ-QUYVBRFLSA-N 85:169.0 86:40.0 87:224.0 89:1164.0 93:16.0 95:81.0 96:78.0 97:144.0 99:39.0 100:142.0 101:420.0 102:239.0 103:2566.0 104:303.0 105:530.0 107:39.0 108:20.0 113:215.0 114:2.0 115:122.0 116:171.0 117:1882.0 119:55.0 123:25.0 125:56.0 127:215.0 129:1861.0 130:230.0 131:535.0 132:80.0 133:993.0 141:125.0 142:21.0 143:419.0 144:69.0 145:87.0 146:72.0 147:5903.0 148:921.0 149:340.0 155:337.0 156:102.0 157:308.0 159:101.0 160:711.0 161:166.0 162:103.0 163:212.0 165:54.0 166:53.0 167:40.0 169:754.0 170:151.0 171:22.0 173:147.0 177:72.0 183:91.0 187:25.0 189:441.0 191:683.0 192:99.0 193:4.0 200:19.0 203:74.0 204:3798.0 205:1516.0 206:247.0 210:83.0 216:40.0 217:2047.0 218:429.0 219:68.0 220:36.0 221:143.0 229:139.0 231:159.0 232:71.0 233:137.0 241:13.0 243:224.0 244:122.0 245:51.0 246:46.0 247:56.0 254:10.0 255:39.0 256:9.0 257:90.0 259:66.0 262:59.0 269:77.0 270:77.0 271:387.0 272:77.0 273:91.0 274:50.0 275:63.0 277:34.0 279:57.0 281:52.0 288:46.0 289:35.0 290:16.0 292:15.0 295:34.0 300:12.0 302:37.0 305:93.0 310:38.0 311:60.0 313:60.0 314:50.0 315:29.0 317:80.0 318:44.0 319:476.0 320:181.0 321:114.0 322:73.0 324:43.0 325:52.0 329:71.0 331:146.0 332:98.0 347:20.0 348:32.0 349:66.0 356:7.0 358:70.0 359:78.0 360:71.0 361:1011.0 362:372.0 363:206.0 364:13.0 365:27.0 367:19.0 371:44.0 377:25.0 378:47.0 379:25.0 381:47.0 382:17.0 384:34.0 386:46.0 389:48.0 390:63.0 393:34.0 414:50.0 419:37.0 426:14.0 451:13.0 470:21.0 499:35.0 butyrolactam NIST 277199 142 12025 HNJBEVLQSNELDL-UHFFFAOYSA-N 85:20.0 86:58.0 88:236.0 89:101.0 99:89.0 100:965.0 101:112.0 102:36.0 107:15.0 108:64.0 110:113.0 112:60.0 113:20.0 114:80.0 115:83.0 116:36.0 134:97.0 140:21.0 142:4184.0 143:458.0 144:89.0 155:31.0 156:217.0 157:779.0 158:23.0 173:153.0 184:27.0 185:7.0 199:33.0 213:132.0 302:10.0 306:2.0 314:3.0 beta-glutamic acid 525547 232 73064 C05574 BBJIPMIXTXKYLZ-UHFFFAOYSA-N 85:333.0 86:220.0 88:96.0 95:148.0 96:59.0 98:246.0 99:360.0 100:5232.0 101:740.0 102:106.0 110:86.0 114:463.0 115:338.0 116:303.0 117:1332.0 118:115.0 119:148.0 132:163.0 133:632.0 134:116.0 144:264.0 146:71.0 147:3261.0 148:479.0 163:139.0 172:233.0 173:60.0 174:357.0 185:38.0 188:586.0 189:211.0 190:62.0 191:53.0 200:139.0 204:51.0 216:650.0 230:64.0 232:4033.0 233:826.0 234:395.0 235:32.0 246:61.0 258:102.0 259:146.0 261:17.0 306:216.0 307:109.0 308:40.0 331:27.0 332:23.0 347:21.0 348:263.0 349:144.0 350:41.0 440:20.0 beta-alanine 435564 248 239 C00099 UCMIRNVEIXFBKS-UHFFFAOYSA-N 85:228.0 86:3117.0 87:240.0 90:32.0 93:32.0 95:19.0 99:386.0 100:1891.0 101:337.0 102:313.0 103:237.0 104:118.0 107:63.0 113:116.0 114:91.0 117:236.0 119:17.0 120:39.0 129:105.0 130:635.0 133:1533.0 134:301.0 135:92.0 137:24.0 142:51.0 146:224.0 147:2196.0 148:431.0 160:346.0 161:56.0 162:41.0 164:29.0 168:16.0 170:19.0 172:67.0 173:3.0 174:3380.0 175:583.0 176:292.0 181:27.0 187:19.0 188:94.0 189:42.0 199:15.0 202:47.0 203:21.0 211:16.0 213:22.0 214:43.0 229:20.0 232:136.0 236:20.0 241:13.0 247:23.0 248:2136.0 249:543.0 250:246.0 251:76.0 258:17.0 265:23.0 275:23.0 276:29.0 277:36.0 279:16.0 283:18.0 289:40.0 290:263.0 291:86.0 292:32.0 297:15.0 298:13.0 301:35.0 305:16.0 306:25.0 315:7.0 323:19.0 330:21.0 333:18.0 334:20.0 335:16.0 341:16.0 346:20.0 357:35.0 366:27.0 371:15.0 390:21.0 403:18.0 406:21.0 408:12.0 421:22.0 427:25.0 442:16.0 450:29.0 458:21.0 460:14.0 464:27.0 466:21.0 475:17.0 476:24.0 480:16.0 486:22.0 488:15.0 491:19.0 492:12.0 495:22.0 499:29.0 benzoic acid 338990 179 243 C00180 WPYMKLBDIGXBTP-UHFFFAOYSA-N 85:1036.0 86:2876.0 87:3045.0 88:661.0 89:636.0 90:363.0 91:397.0 92:144.0 93:156.0 95:91.0 96:292.0 97:506.0 98:75.0 99:6527.0 100:12354.0 101:2205.0 102:1197.0 103:718.0 104:183.0 105:10621.0 106:845.0 107:399.0 108:46.0 109:11.0 111:598.0 112:102.0 113:899.0 114:1410.0 115:1068.0 116:3138.0 117:1045.0 118:294.0 119:404.0 120:21.0 121:142.0 122:31.0 127:614.0 129:311.0 130:3376.0 131:3472.0 132:2715.0 133:901.0 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156:28.0 174:36.0 190:79.0 adenosine-5-monophosphate 1038688 169 6083 C00020 UDMBCSSLTHHNCD-KQYNXXCUSA-N 89:44.0 90:17.0 95:28.0 99:134.0 100:1.0 101:125.0 103:17.0 109:23.0 111:98.0 113:1.0 114:17.0 115:10.0 121:48.0 125:109.0 129:374.0 133:166.0 137:3.0 140:48.0 141:68.0 142:69.0 143:116.0 147:698.0 151:31.0 153:46.0 156:6.0 157:17.0 158:16.0 162:7.0 164:3.0 165:144.0 169:2803.0 170:341.0 171:190.0 178:12.0 181:16.0 184:73.0 189:15.0 192:650.0 193:195.0 195:98.0 197:2.0 206:112.0 207:185.0 208:286.0 209:86.0 210:40.0 211:347.0 212:12.0 215:24.0 222:15.0 225:66.0 227:15.0 229:16.0 230:892.0 231:110.0 232:55.0 235:7.0 236:357.0 243:333.0 244:132.0 246:14.0 248:4.0 249:14.0 253:31.0 257:7.0 258:346.0 259:77.0 260:7.0 264:39.0 265:12.0 267:2.0 278:20.0 279:34.0 280:80.0 299:403.0 300:107.0 302:14.0 306:21.0 315:1318.0 316:252.0 317:143.0 322:71.0 328:10.0 337:111.0 350:20.0 355:65.0 361:2.0 366:2.0 371:8.0 372:6.0 373:40.0 376:25.0 382:101.0 383:3.0 384:4.0 387:59.0 389:15.0 401:12.0 404:12.0 413:4.0 446:1.0 463:8.0 466:11.0 467:8.0 476:12.0 adenosine 918039 236 60961 C00212 OIRDTQYFTABQOQ-KQYNXXCUSA-N 85:353.0 86:112.0 89:208.0 95:41.0 98:54.0 99:460.0 100:35.0 101:439.0 102:88.0 103:2553.0 104:236.0 105:110.0 109:159.0 111:217.0 113:236.0 115:473.0 116:284.0 117:469.0 119:106.0 120:28.0 126:71.0 129:719.0 130:43.0 131:300.0 132:124.0 133:869.0 134:103.0 135:182.0 136:60.0 137:23.0 138:121.0 139:38.0 142:46.0 143:329.0 144:32.0 145:58.0 147:1456.0 148:317.0 149:320.0 151:23.0 153:75.0 155:49.0 157:111.0 158:65.0 159:46.0 161:36.0 163:32.0 164:65.0 165:357.0 166:35.0 167:26.0 169:461.0 170:40.0 172:18.0 176:112.0 181:43.0 189:137.0 191:65.0 192:1613.0 193:207.0 204:44.0 206:352.0 207:149.0 208:920.0 209:168.0 210:27.0 217:1389.0 218:314.0 219:95.0 220:42.0 229:41.0 230:3166.0 231:750.0 232:335.0 236:3623.0 237:456.0 238:57.0 243:536.0 244:93.0 245:1467.0 246:353.0 247:72.0 248:32.0 258:110.0 259:221.0 260:57.0 264:155.0 265:52.0 278:42.0 279:85.0 280:312.0 281:57.0 293:25.0 294:12.0 296:16.0 306:174.0 320:51.0 321:27.0 322:106.0 324:30.0 334:84.0 346:24.0 348:71.0 adenine 646534 264 190 C00147 GFFGJBXGBJISGV-UHFFFAOYSA-N 85:258.0 92:26.0 93:169.0 98:13.0 99:241.0 100:98.0 102:99.0 104:48.0 110:149.0 111:262.0 112:6.0 116:64.0 122:1.0 124:60.0 126:21.0 129:21.0 130:276.0 137:10.0 138:43.0 139:12.0 144:218.0 148:39.0 149:1110.0 150:48.0 152:17.0 153:364.0 157:26.0 158:2.0 160:15.0 162:52.0 164:56.0 165:208.0 166:57.0 167:27.0 180:42.0 192:582.0 202:3.0 205:36.0 206:131.0 219:65.0 221:9.0 223:14.0 225:69.0 226:52.0 235:9.0 237:68.0 238:3.0 255:145.0 264:2576.0 265:565.0 266:248.0 278:7.0 279:415.0 280:50.0 282:57.0 292:9.0 293:27.0 309:145.0 425:12.0 447:1.0 470:29.0 481:9.0 5-methoxytryptamine 864466 174 1833 C05659 JTEJPPKMYBDEMY-UHFFFAOYSA-N 86:1203.0 87:181.0 88:92.0 90:42.0 92:34.0 95:29.0 100:628.0 101:65.0 102:70.0 105:49.0 110:34.0 112:50.0 115:39.0 117:67.0 118:56.0 121:41.0 124:29.0 130:92.0 131:54.0 132:79.0 135:54.0 150:31.0 155:19.0 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89:394.0 96:235.0 99:688.0 100:586.0 101:291.0 102:8.0 103:703.0 104:3.0 105:1.0 112:304.0 113:222.0 114:118.0 119:3.0 120:19.0 124:48.0 125:77.0 127:285.0 128:662.0 130:171.0 133:14.0 135:1.0 137:5.0 142:4928.0 143:260.0 144:192.0 145:1.0 147:690.0 154:5.0 156:20.0 158:115.0 163:1.0 168:42.0 169:3.0 170:144.0 171:345.0 172:40.0 177:3.0 186:57.0 189:2.0 190:1.0 191:6.0 204:3.0 205:41.0 207:3.0 214:157.0 216:502.0 218:351.0 219:5.0 222:2.0 232:2273.0 233:461.0 234:86.0 242:9.0 244:169.0 249:1.0 254:21.0 257:30.0 258:43.0 259:11.0 263:29.0 267:5.0 283:40.0 306:8.0 349:2.0 5'-deoxy-5'-methylthioadenosine 967036 236 439176 C00170 WUUGFSXJNOTRMR-IOSLPCCCSA-N 85:99.0 86:132.0 94:26.0 96:62.0 99:123.0 100:70.0 101:24.0 105:120.0 111:44.0 112:105.0 113:82.0 114:27.0 115:34.0 121:46.0 122:14.0 123:36.0 126:141.0 129:197.0 130:26.0 134:23.0 137:43.0 138:17.0 141:16.0 142:14.0 143:9.0 145:27.0 147:46.0 149:28.0 151:2.0 155:2.0 157:5.0 162:54.0 163:36.0 164:9.0 165:196.0 167:14.0 169:374.0 170:80.0 171:39.0 173:30.0 175:661.0 176:140.0 177:69.0 179:27.0 185:14.0 188:879.0 189:163.0 190:69.0 191:115.0 192:416.0 193:4.0 195:38.0 203:29.0 204:24.0 206:71.0 207:218.0 208:208.0 209:62.0 210:7.0 211:34.0 217:27.0 218:6.0 223:42.0 227:14.0 230:20.0 234:8.0 236:1235.0 237:221.0 238:8.0 241:12.0 245:58.0 246:10.0 249:71.0 251:23.0 254:19.0 257:6.0 266:12.0 274:15.0 277:2.0 278:6.0 281:58.0 283:29.0 288:12.0 291:3.0 292:1.0 295:10.0 298:11.0 299:10.0 321:10.0 327:34.0 328:31.0 341:25.0 342:1.0 346:2.0 351:5.0 360:1.0 363:17.0 365:3.0 373:10.0 375:7.0 376:2.0 389:9.0 401:3.0 406:26.0 414:16.0 416:1.0 427:14.0 429:6.0 430:3.0 439:12.0 447:19.0 451:18.0 452:7.0 454:9.0 455:10.0 457:13.0 475:8.0 487:1.0 488:6.0 491:13.0 492:8.0 493:5.0 494:28.0 498:10.0 500:28.0 4-hydroxybutyric acid 325027 233 10413 C00989 SJZRECIVHVDYJC-UHFFFAOYSA-N 85:1473.0 86:1030.0 88:1141.0 90:78.0 97:88.0 99:1509.0 100:534.0 101:1470.0 102:152.0 103:1274.0 104:135.0 105:287.0 109:555.0 110:127.0 111:131.0 113:83.0 115:915.0 116:653.0 117:10011.0 118:922.0 119:717.0 129:821.0 130:174.0 131:930.0 132:466.0 133:1873.0 134:148.0 143:2878.0 144:298.0 147:42121.0 148:6583.0 149:3200.0 150:406.0 151:85.0 157:102.0 187:41.0 192:99.0 204:836.0 205:197.0 222:17.0 233:4427.0 234:653.0 235:99.0 240:17.0 253:16.0 282:37.0 304:23.0 307:32.0 340:19.0 350:18.0 403:16.0 411:20.0 431:18.0 459:15.0 463:24.0 494:12.0 498:19.0 4-aminobutyric acid 488730 304 119 C00334 BTCSSZJGUNDROE-UHFFFAOYSA-N 85:2931.0 86:36127.0 88:1868.0 89:824.0 90:367.0 91:21.0 92:27.0 93:383.0 94:61.0 95:474.0 96:289.0 97:896.0 98:1926.0 99:2673.0 100:23284.0 101:4921.0 102:4701.0 103:1487.0 104:675.0 105:715.0 106:24.0 107:184.0 108:203.0 109:406.0 110:716.0 111:335.0 112:2089.0 113:1884.0 114:3527.0 115:3212.0 116:3300.0 117:5040.0 118:1020.0 119:1376.0 120:195.0 121:54.0 122:39.0 123:55.0 124:233.0 125:201.0 126:695.0 127:750.0 128:1904.0 129:2479.0 130:8748.0 131:8086.0 132:2534.0 133:10377.0 134:1719.0 135:870.0 136:287.0 137:75.0 138:111.0 139:163.0 140:2627.0 141:840.0 142:9851.0 143:11539.0 144:2963.0 145:1333.0 146:4278.0 147:64119.0 148:10687.0 149:6221.0 150:736.0 151:258.0 152:20.0 153:184.0 154:376.0 155:175.0 157:599.0 158:3264.0 159:640.0 160:649.0 161:355.0 162:92.0 164:120.0 165:15.0 166:19.0 168:48.0 169:168.0 170:650.0 171:1117.0 172:5187.0 173:1311.0 174:125497.0 175:23155.0 176:10451.0 177:1324.0 178:203.0 180:107.0 182:126.0 183:582.0 184:249.0 185:169.0 186:1005.0 187:500.0 188:204.0 189:23.0 190:114.0 191:158.0 192:46.0 193:38.0 195:38.0 198:129.0 199:12.0 200:757.0 201:218.0 202:70.0 203:55.0 204:346.0 205:112.0 206:143.0 207:132.0 208:32.0 209:45.0 211:62.0 212:18.0 213:85.0 214:2330.0 215:446.0 216:8413.0 217:1722.0 218:833.0 219:855.0 220:154.0 221:494.0 222:331.0 223:139.0 224:65.0 225:52.0 226:139.0 228:142.0 229:5.0 230:674.0 231:271.0 232:431.0 234:73.0 235:7.0 236:154.0 237:484.0 238:156.0 239:41.0 241:7.0 242:12.0 244:81.0 246:3528.0 247:734.0 248:332.0 249:37.0 250:7.0 252:51.0 254:11.0 256:13.0 264:45.0 268:57.0 273:3.0 275:67.0 276:215.0 278:14.0 279:44.0 281:6.0 283:102.0 288:175.0 289:6.0 294:65.0 295:66.0 297:31.0 299:116.0 300:61.0 302:34.0 303:76.0 304:15710.0 305:4628.0 306:2240.0 307:385.0 308:148.0 314:97.0 318:5.0 323:19.0 325:31.0 326:4.0 341:50.0 342:25.0 343:26.0 345:2.0 351:61.0 352:28.0 355:53.0 371:319.0 372:88.0 394:11.0 449:2.0 454:8.0 475:13.0 483:13.0 487:14.0 3-phosphoglycerate 610734 227 724 C00597 OSJPPGNTCRNQQC-UHFFFAOYSA-N 85:3431.0 86:914.0 87:3880.0 88:915.0 89:5026.0 90:691.0 91:1326.0 92:1132.0 93:2666.0 94:226.0 95:1037.0 96:384.0 97:379.0 98:1535.0 99:3192.0 100:1292.0 101:64790.0 102:7687.0 103:9445.0 104:1320.0 105:3744.0 106:1380.0 107:1485.0 108:512.0 109:573.0 110:30.0 111:263.0 112:119.0 113:943.0 114:479.0 115:8290.0 116:19606.0 117:11090.0 118:1967.0 119:6002.0 120:1081.0 121:3497.0 122:403.0 123:1251.0 124:178.0 125:236.0 126:73.0 127:41.0 128:291.0 129:3967.0 130:558.0 131:12951.0 132:2494.0 133:54262.0 134:7576.0 135:16069.0 136:1794.0 137:5544.0 138:687.0 139:701.0 140:123.0 141:230.0 142:538.0 143:24022.0 144:3549.0 145:3505.0 146:471.0 147:146921.0 148:23210.0 149:14851.0 150:1545.0 151:5411.0 152:651.0 153:1612.0 154:389.0 155:421.0 156:516.0 157:411.0 158:116.0 159:668.0 160:122.0 161:1066.0 162:176.0 163:1771.0 164:307.0 165:1867.0 166:382.0 167:1721.0 168:341.0 169:377.0 170:476.0 171:370.0 172:134.0 173:407.0 174:160.0 175:943.0 176:281.0 177:1666.0 178:406.0 179:2193.0 180:473.0 181:8252.0 182:1278.0 183:3628.0 184:506.0 185:509.0 186:32.0 187:153.0 188:122.0 189:11544.0 190:2388.0 191:9366.0 192:2062.0 193:10222.0 194:1993.0 195:9106.0 196:1768.0 197:3451.0 198:897.0 199:566.0 200:160.0 201:400.0 202:122.0 203:462.0 204:567.0 205:2240.0 206:516.0 207:18348.0 208:3898.0 209:3507.0 210:1170.0 211:73744.0 212:11992.0 213:6866.0 214:1244.0 215:978.0 216:520.0 217:39956.0 218:7967.0 219:4240.0 220:780.0 221:1394.0 222:480.0 223:553.0 224:262.0 225:12456.0 226:2994.0 227:68254.0 228:11058.0 229:5812.0 230:759.0 231:1114.0 232:298.0 233:818.0 234:286.0 235:21.0 236:38.0 237:261.0 238:63.0 239:247.0 240:126.0 241:907.0 242:396.0 243:2965.0 244:665.0 245:163.0 246:29.0 247:29.0 249:118.0 250:7.0 251:144.0 252:72.0 253:3314.0 254:757.0 255:1966.0 256:515.0 257:332.0 258:140.0 259:4.0 260:44.0 261:16.0 263:53.0 264:1.0 265:79.0 266:2.0 267:665.0 268:540.0 269:2615.0 270:671.0 271:750.0 272:145.0 273:80.0 274:39.0 275:3.0 276:43.0 277:6.0 278:7.0 279:22.0 280:32.0 281:92.0 282:32.0 283:2780.0 284:913.0 285:7450.0 286:1867.0 287:1127.0 288:187.0 289:144.0 290:52.0 291:30.0 292:96.0 293:36.0 294:47.0 295:223.0 296:88.0 297:221.0 298:1928.0 299:85234.0 300:22753.0 301:12522.0 302:2472.0 303:698.0 304:113.0 305:166.0 306:102.0 307:244.0 308:129.0 309:164.0 310:92.0 311:215.0 312:146.0 313:1205.0 314:1002.0 315:28977.0 316:7722.0 317:5227.0 318:1037.0 319:461.0 320:92.0 321:88.0 322:21.0 323:39.0 324:13.0 325:35.0 327:679.0 328:1170.0 329:511.0 330:209.0 331:49.0 332:39.0 333:47.0 334:45.0 335:17.0 336:42.0 337:40.0 338:4.0 339:6.0 340:111.0 341:7475.0 342:2619.0 343:1349.0 344:347.0 345:92.0 346:45.0 347:57.0 348:55.0 349:92.0 350:77.0 351:112.0 352:53.0 353:79.0 354:16.0 355:159.0 356:1163.0 357:45421.0 358:13394.0 359:6958.0 360:1429.0 361:514.0 362:38.0 363:70.0 364:35.0 365:33.0 366:24.0 368:26.0 369:1531.0 370:419.0 371:772.0 372:310.0 373:1150.0 374:470.0 375:244.0 376:94.0 377:44.0 378:97.0 379:40.0 380:31.0 381:48.0 382:16.0 383:75.0 384:171.0 385:121.0 386:1147.0 387:20424.0 388:7548.0 389:6077.0 390:1689.0 391:758.0 392:115.0 393:110.0 394:85.0 395:43.0 396:27.0 399:20.0 401:26.0 404:43.0 406:15.0 407:2.0 408:2.0 409:61.0 410:33.0 411:50.0 412:29.0 413:38.0 414:58.0 415:1391.0 416:599.0 417:279.0 418:57.0 419:17.0 424:26.0 425:44.0 426:41.0 427:47.0 428:20.0 429:68.0 430:69.0 431:1629.0 432:592.0 433:288.0 434:37.0 441:6.0 443:8.0 444:81.0 445:20.0 447:2.0 453:9.0 456:4.0 458:555.0 459:9535.0 460:3690.0 461:2087.0 462:484.0 463:153.0 464:20.0 475:3.0 477:9.0 481:9.0 485:5.0 491:5.0 496:10.0 499:13.0 3-hydroxybutyric acid 278829 191 92135 C01089 WHBMMWSBFZVSSR-GSVOUGTGSA-N 85:450.0 87:771.0 88:5166.0 89:671.0 90:145.0 94:224.0 95:75.0 97:109.0 98:70.0 99:1234.0 101:2196.0 102:582.0 103:2032.0 105:352.0 109:157.0 113:55.0 115:2782.0 116:646.0 117:17448.0 118:1693.0 119:885.0 129:133.0 130:3251.0 131:2461.0 132:429.0 133:4316.0 134:935.0 135:236.0 136:26.0 139:19.0 141:18.0 142:263.0 143:1572.0 144:186.0 145:164.0 147:38986.0 148:6470.0 149:3551.0 150:327.0 151:91.0 157:79.0 158:121.0 159:51.0 161:46.0 162:28.0 163:78.0 167:15.0 173:27.0 175:66.0 176:15.0 177:926.0 178:175.0 179:84.0 182:29.0 185:19.0 189:691.0 190:166.0 191:7197.0 192:1064.0 193:399.0 194:65.0 195:26.0 196:20.0 197:18.0 198:17.0 199:42.0 203:31.0 204:421.0 205:179.0 206:57.0 209:49.0 210:17.0 213:20.0 214:14.0 216:36.0 217:168.0 218:245.0 219:77.0 220:52.0 221:26.0 224:24.0 225:13.0 228:17.0 231:54.0 233:2391.0 234:505.0 235:151.0 236:32.0 244:14.0 247:40.0 248:25.0 249:28.0 258:17.0 276:15.0 278:17.0 282:36.0 283:16.0 285:22.0 287:22.0 290:24.0 291:26.0 295:19.0 296:19.0 298:19.0 307:17.0 309:21.0 315:12.0 316:16.0 317:16.0 330:30.0 335:20.0 345:16.0 348:20.0 368:13.0 370:20.0 376:20.0 378:16.0 381:13.0 395:16.0 398:16.0 402:13.0 405:29.0 408:22.0 411:18.0 428:16.0 433:13.0 436:37.0 437:16.0 438:32.0 439:13.0 440:13.0 442:12.0 445:14.0 448:14.0 449:13.0 452:24.0 453:16.0 454:13.0 455:23.0 456:21.0 457:18.0 458:22.0 459:27.0 461:17.0 466:19.0 467:23.0 469:31.0 478:22.0 481:21.0 483:31.0 484:16.0 490:23.0 491:25.0 492:31.0 494:25.0 496:21.0 498:13.0 500:22.0 3-arylcarbonyl-alanine NIST 826372 323 86:1766.0 87:861.0 88:231.0 89:1083.0 90:286.0 92:510.0 93:300.0 94:247.0 96:104.0 97:333.0 98:618.0 100:6422.0 101:1461.0 102:1302.0 103:1638.0 104:895.0 105:709.0 107:1905.0 108:734.0 109:740.0 110:154.0 111:395.0 114:2212.0 115:1577.0 116:884.0 118:291.0 119:658.0 120:507.0 121:434.0 122:388.0 123:16.0 124:73.0 125:237.0 128:256.0 130:2164.0 131:1937.0 132:1377.0 133:1929.0 134:1293.0 135:2066.0 136:6019.0 137:2222.0 138:522.0 140:84.0 142:327.0 144:530.0 146:839.0 147:6648.0 148:1378.0 149:1295.0 150:2381.0 151:717.0 152:718.0 153:190.0 159:836.0 160:513.0 161:686.0 162:1624.0 163:825.0 164:4476.0 165:1687.0 166:2317.0 167:749.0 168:80.0 170:215.0 172:515.0 174:1575.0 175:533.0 176:493.0 177:77.0 178:891.0 179:447.0 181:1235.0 182:382.0 186:223.0 187:139.0 188:569.0 189:314.0 190:3630.0 191:1346.0 192:3455.0 193:829.0 194:283.0 201:95.0 202:1519.0 203:624.0 204:455.0 205:123.0 206:799.0 208:36596.0 209:10198.0 210:1826.0 211:608.0 213:32.0 214:15.0 215:91.0 216:259.0 217:1044.0 218:6405.0 219:2088.0 220:950.0 222:43.0 223:2964.0 224:2029.0 225:282.0 226:58.0 228:93.0 229:5.0 231:91.0 232:2305.0 233:2212.0 234:4032.0 235:1508.0 236:221.0 237:148.0 238:134.0 240:40.0 242:17.0 243:202.0 244:130.0 245:134.0 246:299.0 247:22.0 248:61.0 249:282.0 250:196.0 251:483.0 252:309.0 255:51.0 258:14.0 259:4.0 260:32.0 261:78.0 262:140.0 264:270.0 266:120.0 273:53.0 274:40.0 275:21.0 277:75.0 280:3561.0 281:1745.0 282:346.0 289:99.0 290:1077.0 291:393.0 292:362.0 293:31.0 298:99.0 303:54.0 304:81.0 305:533.0 306:4833.0 307:2679.0 308:1010.0 309:234.0 316:93.0 317:164.0 318:86.0 319:155.0 320:120.0 321:224.0 322:245.0 323:5437.0 324:3518.0 325:730.0 330:8.0 333:249.0 334:153.0 335:302.0 336:369.0 337:69.0 349:46.0 350:1390.0 351:1192.0 352:397.0 353:39.0 354:14.0 366:12.0 368:34.0 378:10.0 379:26.0 392:10.0 393:1.0 394:2.0 396:40.0 397:25.0 401:10.0 404:5.0 405:10.0 406:17.0 407:41.0 408:168.0 409:128.0 411:78.0 412:35.0 420:3.0 422:120.0 423:327.0 424:194.0 425:149.0 426:27.0 435:5.0 436:3.0 437:1.0 438:6.0 439:64.0 440:572.0 441:446.0 442:159.0 443:47.0 445:32.0 448:15.0 455:1.0 461:18.0 462:28.0 463:8.0 466:3.0 470:18.0 475:3.0 476:4.0 478:13.0 480:3.0 481:4.0 482:7.0 483:46.0 487:6.0 489:9.0 493:7.0 498:2.0 3-aminoisobutyric acid 309837 102 64956 C05145 QCHPKSFMDHPSNR-UHFFFAOYSA-N 85:1011.0 86:1106.0 87:43.0 88:268.0 92:7.0 95:929.0 98:283.0 99:453.0 100:470.0 101:495.0 102:18966.0 103:1967.0 104:794.0 105:126.0 107:32.0 110:167.0 112:59.0 113:388.0 114:529.0 115:1463.0 116:356.0 117:661.0 118:53.0 128:34.0 129:195.0 130:1046.0 131:6450.0 132:1141.0 133:780.0 134:21.0 142:82.0 143:147.0 144:13.0 146:151.0 147:9196.0 148:1484.0 149:882.0 150:44.0 157:66.0 158:10.0 160:11.0 163:28.0 170:30.0 171:204.0 172:67.0 173:41.0 174:49.0 176:1719.0 177:186.0 178:97.0 184:62.0 185:40.0 189:31.0 203:153.0 204:247.0 205:174.0 218:897.0 219:41.0 220:1.0 232:292.0 233:62.0 245:280.0 246:3.0 247:593.0 248:99.0 261:33.0 262:63.0 2-picolinic acid 383668 180 1018 C10164 SIOXPEMLGUPBBT-UHFFFAOYSA-N 86:84.0 92:84.0 93:239.0 95:84.0 106:547.0 108:158.0 109:135.0 115:87.0 120:119.0 122:176.0 124:29.0 125:35.0 128:45.0 136:2525.0 137:206.0 138:56.0 142:41.0 148:162.0 150:356.0 151:110.0 152:531.0 153:126.0 157:71.0 166:36.0 167:140.0 180:3764.0 181:391.0 182:142.0 204:31.0 219:28.0 226:18.0 232:21.0 257:32.0 267:68.0 287:53.0 288:18.0 289:25.0 293:23.0 294:25.0 298:27.0 322:15.0 332:14.0 472:15.0 487:14.0 2-hydroxyglutaric acid 506306 247 43 C02630 HWXBTNAVRSUOJR-UHFFFAOYSA-N 85:987.0 86:115.0 99:30.0 101:119.0 103:121.0 105:91.0 115:9.0 116:84.0 117:39.0 129:3826.0 130:487.0 131:370.0 132:6.0 133:412.0 134:38.0 146:11.0 147:1685.0 148:252.0 149:537.0 150:24.0 157:1113.0 158:97.0 159:129.0 163:13.0 172:4.0 184:12.0 203:612.0 204:140.0 217:9.0 218:20.0 231:219.0 247:1048.0 248:174.0 249:17.0 349:124.0 350:3.0 354:11.0 477:11.0 479:1.0 2'-deoxyguanosine 959764 280 187790 C00330 YKBGVTZYEHREMT-KVQBGUIXSA-N 85:251.0 86:217.0 87:181.0 89:341.0 90:63.0 92:102.0 96:159.0 98:100.0 99:1237.0 100:514.0 101:1098.0 103:6289.0 104:448.0 110:102.0 111:581.0 112:89.0 113:464.0 114:157.0 115:340.0 116:126.0 117:1220.0 118:188.0 124:39.0 125:158.0 126:91.0 127:438.0 128:143.0 130:126.0 131:822.0 132:312.0 133:841.0 134:272.0 135:174.0 136:58.0 137:33.0 138:151.0 140:13.0 141:70.0 142:73.0 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322:212.0 323:114.0 324:393.0 325:164.0 326:47.0 330:20.0 332:8.0 335:37.0 336:10.0 337:24.0 341:70.0 350:10.0 352:42.0 353:43.0 358:48.0 369:35.0 371:25.0 376:35.0 379:15.0 381:29.0 393:28.0 394:38.0 395:56.0 396:14.0 397:17.0 402:27.0 411:20.0 413:17.0 414:15.0 415:15.0 416:19.0 417:12.0 418:18.0 424:37.0 425:52.0 426:11.0 431:29.0 432:9.0 435:17.0 438:22.0 441:17.0 442:10.0 450:16.0 452:24.0 459:19.0 461:22.0 463:32.0 466:15.0 468:19.0 470:15.0 476:31.0 479:10.0 481:19.0 482:14.0 484:8.0 487:5.0 488:7.0 489:18.0 493:29.0 499:10.0 2-aminobutyric acid 285825 130 6657 C02721 QWCKQJZIFLGMSD-UHFFFAOYSA-N 85:2349.0 86:7340.0 87:2626.0 88:1175.0 89:967.0 93:154.0 94:231.0 95:643.0 96:816.0 98:6012.0 99:1182.0 100:17704.0 101:5509.0 102:2953.0 103:8799.0 104:770.0 105:1178.0 107:62.0 109:384.0 111:91.0 112:296.0 113:378.0 114:7166.0 115:3812.0 116:1978.0 117:3932.0 118:356.0 119:558.0 120:162.0 126:773.0 128:1855.0 129:1466.0 130:243176.0 131:34789.0 132:12476.0 133:8893.0 134:1271.0 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426:4.0 432:4.0 433:2.0 442:1.0 443:2.0 448:5.0 470:5.0 473:25.0 477:25.0 487:8.0 488:19.0 489:23.0 491:12.0 496:17.0 METABOLITES_END #END