#METABOLOMICS WORKBENCH basile_20250627_173013 DATATRACK_ID:6111 STUDY_ID:ST004036 ANALYSIS_ID:AN006674 PROJECT_ID:PR002528 VERSION 1 CREATED_ON July 10, 2025, 10:01 pm #PROJECT PR:PROJECT_TITLE Metabolome Changes of Megachile rotundata Across Pupal Stages Measured by Mass PR:PROJECT_TITLE Spectrometry-Based Untargeted Metabolomics PR:PROJECT_TYPE untargeted metabolomics PR:PROJECT_SUMMARY Untargeted metabolomics measurements were conducted via Gas Chromatography-Mass PR:PROJECT_SUMMARY Spectrometry (GC-MS) on both sexes, male and female, of the alfalfa leaf cutting PR:PROJECT_SUMMARY bee, Megachile rotundata during three stages: Prepupae (PP), Red Eye Pupae (RE), PR:PROJECT_SUMMARY and Melanized Pupae (ME). Focusing on the analysis of polar metabolites, results PR:PROJECT_SUMMARY uncovered clear metabolic differences between the three stages of M. rotundata. PR:PROJECT_SUMMARY However, metabolic profiles between sexes within each growth stage were PR:PROJECT_SUMMARY indistinguishable. A total of 289 metabolite entities or features were PR:PROJECT_SUMMARY tentatively identified between the three pupal stages studied. PR:INSTITUTE University of Wyoming PR:DEPARTMENT Department of Chemistry PR:LAST_NAME Basile PR:FIRST_NAME Franco PR:ADDRESS 1000 E. University Ave, Chemistry Department 3838 PR:EMAIL basile@uwyo.edu PR:PHONE 3034780236 PR:FUNDING_SOURCE NSF PR:PUBLICATIONS in preparation PR:CONTRIBUTORS Kendra J. Greenlee (U. North Dakota), Joseph P. Rinehart (USDA) #STUDY ST:STUDY_TITLE Metabolome Changes of Megachile rotundata Across Pupal Stages Measured by Mass ST:STUDY_TITLE Spectrometry-Based Untargeted Metabolomics ST:STUDY_TYPE Discovery-based ST:STUDY_SUMMARY Megachile rotundata pupal stages Prepupae (PP), Red Eye (RE), and Melanized (M) ST:STUDY_SUMMARY showed distinguishable metabolite profiles as measured by untargeted GCMS ST:STUDY_SUMMARY analysis. Metabolites associated with the different growth stages include amino ST:STUDY_SUMMARY acids, neurotransmitters, sugars, sugar phosphates, amino sugars, and sugar ST:STUDY_SUMMARY alcohols. Metabolic profiles between sexes within each growth stage were ST:STUDY_SUMMARY indistinguishable as measured in this study. ST:INSTITUTE University of Wyoming ST:DEPARTMENT Department of Chemistry ST:LAST_NAME Franco ST:FIRST_NAME Basile ST:ADDRESS 1000 E. University Ave (3838) Dept. of Chemistry ST:EMAIL basile@uwyo.edu ST:PHONE 3077664376 ST:NUM_GROUPS 3 ST:TOTAL_SUBJECTS 62 ST:NUM_MALES 23 ST:NUM_FEMALES 17 ST:STUDY_COMMENTS sex determination at the pupae stages is ambiguous ST:PUBLICATIONS in preparation #SUBJECT SU:SUBJECT_TYPE Insect SU:SUBJECT_SPECIES Megachile rotundata SU:TAXONOMY_ID 143995 SU:AGE_OR_AGE_RANGE pupae stages SU:GENDER Male and female #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - MF1 pupae growth stage:melanized | Sample source:pupae tissue Sex=F; RAW_FILE_NAME(Raw file name)=MF1.CDF SUBJECT_SAMPLE_FACTORS - MF2 pupae growth stage:melanized | Sample source:pupae tissue Sex=F; RAW_FILE_NAME(Raw file name)=MF2.CDF SUBJECT_SAMPLE_FACTORS - MF3 pupae growth stage:melanized | Sample source:pupae tissue Sex=F; RAW_FILE_NAME(Raw file name)=MF3.CDF SUBJECT_SAMPLE_FACTORS - MF4 pupae growth stage:melanized | Sample source:pupae tissue Sex=F; RAW_FILE_NAME(Raw file name)=MF4.CDF SUBJECT_SAMPLE_FACTORS - MF5 pupae growth stage:melanized | Sample source:pupae tissue Sex=F; RAW_FILE_NAME(Raw file name)=MF5.CDF SUBJECT_SAMPLE_FACTORS - MF6 pupae growth stage:melanized | Sample source:pupae tissue Sex=F; RAW_FILE_NAME(Raw file name)=MF6.CDF SUBJECT_SAMPLE_FACTORS - MF7 pupae growth stage:melanized | Sample source:pupae tissue Sex=F; RAW_FILE_NAME(Raw file name)=MF7.CDF SUBJECT_SAMPLE_FACTORS - MM1 pupae growth stage:melanized | Sample source:pupae tissue Sex=M; RAW_FILE_NAME(Raw file name)=MM1.CDF SUBJECT_SAMPLE_FACTORS - MM10 pupae growth stage:melanized | Sample source:pupae tissue Sex=M; RAW_FILE_NAME(Raw file name)=MM10.CDF SUBJECT_SAMPLE_FACTORS - MM11 pupae growth stage:melanized | Sample source:pupae tissue Sex=M; RAW_FILE_NAME(Raw file name)=MM11.CDF SUBJECT_SAMPLE_FACTORS - MM12 pupae growth stage:melanized | Sample source:pupae tissue Sex=M; RAW_FILE_NAME(Raw file name)=MM12.CDF SUBJECT_SAMPLE_FACTORS - MM13 pupae growth stage:melanized | Sample source:pupae tissue Sex=M; RAW_FILE_NAME(Raw file name)=MM13.CDF SUBJECT_SAMPLE_FACTORS - MM2 pupae growth stage:melanized | Sample source:pupae tissue Sex=M; RAW_FILE_NAME(Raw file name)=MM2.CDF SUBJECT_SAMPLE_FACTORS - MM3 pupae growth stage:melanized | Sample source:pupae tissue Sex=M; RAW_FILE_NAME(Raw file name)=MM3.CDF SUBJECT_SAMPLE_FACTORS - MM4 pupae growth stage:melanized | Sample source:pupae tissue Sex=M; RAW_FILE_NAME(Raw file name)=MM4.CDF SUBJECT_SAMPLE_FACTORS - MM5 pupae growth stage:melanized | Sample source:pupae tissue Sex=M; RAW_FILE_NAME(Raw file name)=MM5.CDF SUBJECT_SAMPLE_FACTORS - MM6 pupae growth stage:melanized | Sample source:pupae tissue Sex=M; RAW_FILE_NAME(Raw file name)=MM6.CDF SUBJECT_SAMPLE_FACTORS - MM7 pupae growth stage:melanized | Sample source:pupae tissue Sex=M; RAW_FILE_NAME(Raw file name)=MM7.CDF SUBJECT_SAMPLE_FACTORS - MM8 pupae growth stage:melanized | Sample source:pupae tissue Sex=M; RAW_FILE_NAME(Raw file name)=MM8.CDF SUBJECT_SAMPLE_FACTORS - MM9 pupae growth stage:melanized | Sample source:pupae tissue Sex=M; RAW_FILE_NAME(Raw file name)=MM9.CDF SUBJECT_SAMPLE_FACTORS - PP1 pupae growth stage:prepupae | Sample source:pupae tissue Sex=NA; RAW_FILE_NAME(Raw file name)=PP1.CDF SUBJECT_SAMPLE_FACTORS - PP10 pupae growth stage:prepupae | Sample source:pupae tissue Sex=NA; RAW_FILE_NAME(Raw file name)=PP10.CDF SUBJECT_SAMPLE_FACTORS - PP11 pupae growth stage:prepupae | Sample source:pupae tissue Sex=NA; RAW_FILE_NAME(Raw file name)=PP11.CDF SUBJECT_SAMPLE_FACTORS - PP12 pupae growth stage:prepupae | Sample source:pupae tissue Sex=NA; RAW_FILE_NAME(Raw file name)=PP12.CDF SUBJECT_SAMPLE_FACTORS - PP13 pupae growth stage:prepupae | Sample source:pupae tissue Sex=NA; RAW_FILE_NAME(Raw file name)=PP13.CDF SUBJECT_SAMPLE_FACTORS - PP14 pupae growth stage:prepupae | Sample source:pupae tissue Sex=NA; RAW_FILE_NAME(Raw file name)=PP14.CDF SUBJECT_SAMPLE_FACTORS - PP15 pupae growth stage:prepupae | Sample source:pupae tissue Sex=NA; RAW_FILE_NAME(Raw file name)=PP15.CDF SUBJECT_SAMPLE_FACTORS - PP16 pupae growth stage:prepupae | Sample source:pupae tissue Sex=NA; RAW_FILE_NAME(Raw file name)=PP16.CDF SUBJECT_SAMPLE_FACTORS - PP17 pupae growth stage:prepupae | Sample source:pupae tissue Sex=NA; RAW_FILE_NAME(Raw file name)=PP17.CDF SUBJECT_SAMPLE_FACTORS - PP18 pupae growth stage:prepupae | Sample source:pupae tissue Sex=NA; RAW_FILE_NAME(Raw file name)=PP18.CDF SUBJECT_SAMPLE_FACTORS - PP19 pupae growth stage:prepupae | Sample source:pupae tissue Sex=NA; RAW_FILE_NAME(Raw file name)=PP19.CDF SUBJECT_SAMPLE_FACTORS - PP2 pupae growth stage:prepupae | Sample source:pupae tissue Sex=NA; RAW_FILE_NAME(Raw file name)=PP2.CDF SUBJECT_SAMPLE_FACTORS - PP20 pupae growth stage:prepupae | Sample source:pupae tissue Sex=NA; RAW_FILE_NAME(Raw file name)=PP20.CDF SUBJECT_SAMPLE_FACTORS - PP21 pupae growth stage:prepupae | Sample source:pupae tissue Sex=NA; RAW_FILE_NAME(Raw file name)=PP21.CDF SUBJECT_SAMPLE_FACTORS - PP22 pupae growth stage:prepupae | Sample source:pupae tissue Sex=NA; RAW_FILE_NAME(Raw file name)=PP22.CDF SUBJECT_SAMPLE_FACTORS - PP3 pupae growth stage:prepupae | Sample source:pupae tissue Sex=NA; RAW_FILE_NAME(Raw file name)=PP3.CDF SUBJECT_SAMPLE_FACTORS - PP4 pupae growth stage:prepupae | Sample source:pupae tissue Sex=NA; RAW_FILE_NAME(Raw file name)=PP4.CDF SUBJECT_SAMPLE_FACTORS - PP5 pupae growth stage:prepupae | Sample source:pupae tissue Sex=NA; RAW_FILE_NAME(Raw file name)=PP5.CDF SUBJECT_SAMPLE_FACTORS - PP6 pupae growth stage:prepupae | Sample source:pupae tissue Sex=NA; RAW_FILE_NAME(Raw file name)=PP6.CDF SUBJECT_SAMPLE_FACTORS - PP7 pupae growth stage:prepupae | Sample source:pupae tissue Sex=NA; RAW_FILE_NAME(Raw file name)=PP7.CDF SUBJECT_SAMPLE_FACTORS - PP8 pupae growth stage:prepupae | Sample source:pupae tissue Sex=NA; RAW_FILE_NAME(Raw file name)=PP8.CDF SUBJECT_SAMPLE_FACTORS - PP9 pupae growth stage:prepupae | Sample source:pupae tissue Sex=NA; RAW_FILE_NAME(Raw file name)=PP9.CDF SUBJECT_SAMPLE_FACTORS - REF1 pupae growth stage:red-eyed | Sample source:pupae tissue Sex=F; RAW_FILE_NAME(Raw file name)=REF1.CDF SUBJECT_SAMPLE_FACTORS - REF10 pupae growth stage:red-eyed | Sample source:pupae tissue Sex=F; RAW_FILE_NAME(Raw file name)=REF10.CDF SUBJECT_SAMPLE_FACTORS - REF2 pupae growth stage:red-eyed | Sample source:pupae tissue Sex=F; RAW_FILE_NAME(Raw file name)=REF2.CDF SUBJECT_SAMPLE_FACTORS - REF3 pupae growth stage:red-eyed | Sample source:pupae tissue Sex=F; RAW_FILE_NAME(Raw file name)=REF3.CDF SUBJECT_SAMPLE_FACTORS - REF4 pupae growth stage:red-eyed | Sample source:pupae tissue Sex=F; RAW_FILE_NAME(Raw file name)=REF4.CDF SUBJECT_SAMPLE_FACTORS - REF5 pupae growth stage:red-eyed | Sample source:pupae tissue Sex=F; RAW_FILE_NAME(Raw file name)=REF5.CDF SUBJECT_SAMPLE_FACTORS - REF6 pupae growth stage:red-eyed | Sample source:pupae tissue Sex=F; RAW_FILE_NAME(Raw file name)=REF6.CDF SUBJECT_SAMPLE_FACTORS - REF7 pupae growth stage:red-eyed | Sample source:pupae tissue Sex=F; RAW_FILE_NAME(Raw file name)=REF7.CDF SUBJECT_SAMPLE_FACTORS - REF8 pupae growth stage:red-eyed | Sample source:pupae tissue Sex=F; RAW_FILE_NAME(Raw file name)=REF8.CDF SUBJECT_SAMPLE_FACTORS - REF9 pupae growth stage:red-eyed | Sample source:pupae tissue Sex=F; RAW_FILE_NAME(Raw file name)=REF9.CDF SUBJECT_SAMPLE_FACTORS - REM1 pupae growth stage:red-eyed | Sample source:pupae tissue Sex=M; RAW_FILE_NAME(Raw file name)=REM1.CDF SUBJECT_SAMPLE_FACTORS - REM10 pupae growth stage:red-eyed | Sample source:pupae tissue Sex=M; RAW_FILE_NAME(Raw file name)=REM10.CDF SUBJECT_SAMPLE_FACTORS - REM2 pupae growth stage:red-eyed | Sample source:pupae tissue Sex=M; RAW_FILE_NAME(Raw file name)=REM2.CDF SUBJECT_SAMPLE_FACTORS - REM3 pupae growth stage:red-eyed | Sample source:pupae tissue Sex=M; RAW_FILE_NAME(Raw file name)=REM3.CDF SUBJECT_SAMPLE_FACTORS - REM4 pupae growth stage:red-eyed | Sample source:pupae tissue Sex=M; RAW_FILE_NAME(Raw file name)=REM4.CDF SUBJECT_SAMPLE_FACTORS - REM5 pupae growth stage:red-eyed | Sample source:pupae tissue Sex=M; RAW_FILE_NAME(Raw file name)=REM5.CDF SUBJECT_SAMPLE_FACTORS - REM6 pupae growth stage:red-eyed | Sample source:pupae tissue Sex=M; RAW_FILE_NAME(Raw file name)=REM6.CDF SUBJECT_SAMPLE_FACTORS - REM7 pupae growth stage:red-eyed | Sample source:pupae tissue Sex=M; RAW_FILE_NAME(Raw file name)=REM7.CDF SUBJECT_SAMPLE_FACTORS - REM8 pupae growth stage:red-eyed | Sample source:pupae tissue Sex=M; RAW_FILE_NAME(Raw file name)=REM8.CDF SUBJECT_SAMPLE_FACTORS - REM9 pupae growth stage:red-eyed | Sample source:pupae tissue Sex=M; RAW_FILE_NAME(Raw file name)=REM9.CDF #COLLECTION CO:COLLECTION_SUMMARY Prepupae used in this study were purchased in April of 2020 (JWM Leafcutters, CO:COLLECTION_SUMMARY Nampa, ID) and stored upon arrival in Fargo (USDA-ARS Edward T. Schafer CO:COLLECTION_SUMMARY Agricultural Research Center) at 6°C, as previously described (Rinehart et al., CO:COLLECTION_SUMMARY 2011). To initiate development, bees were placed in 29°C with 75% humidity. CO:COLLECTION_SUMMARY Bees were sampled immediately prior to development, prepupae (PP), or allowed to CO:COLLECTION_SUMMARY develop to one of 2 growth stages of pupae classified as red-eye pupae (RE) or CO:COLLECTION_SUMMARY melanized pupae (ME). CO:COLLECTION_PROTOCOL_FILENAME CollectionProtocol_Megachile_rotundata_pupae.pdf CO:SAMPLE_TYPE Insect tissue CO:COLLECTION_FREQUENCY once CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY No treatment. Different bee pupae growth stages were compared in this study. TR:TREATMENT_SUMMARY Bees were sampled immediately before development, prepupae (PP), or allowed to TR:TREATMENT_SUMMARY develop to one of 2 growth stages of pupae classified as red-eye pupae (RE) or TR:TREATMENT_SUMMARY melanized pupae (ME). TR:TREATMENT No treatment. Different bee pupae growth stages were compared in this study. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY After the collection of bees, a biphasic extraction method (Matyash et al., SP:SAMPLEPREP_SUMMARY 2008) using MTBE, methanol and water was implemented. The aqueous phase was SP:SAMPLEPREP_SUMMARY processed and later analyzed by GC-MS. SP:SAMPLEPREP_PROTOCOL_FILENAME SamplePreparation_Megachile_rotundata_pupae.pdf SP:PROCESSING_STORAGE_CONDITIONS 4℃ SP:EXTRACTION_METHOD MTBE extraction SP:EXTRACT_STORAGE 4℃ SP:SAMPLE_DERIVATIZATION methoximation (MeOX)-MSTFA SP:SAMPLE_SPIKING FAMEs #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY The GC-MS method used in this study was adapted from Fiehn (Fiehn, 2016) with CH:CHROMATOGRAPHY_SUMMARY some modifications to optimize our specific GC-MS instrument (Pegasus HRT+). CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 7890B CH:COLUMN_NAME Restek Rtx-5Sil MS (30m x 0.25mm, 0.25um) CH:SOLVENT_A NA CH:SOLVENT_B NA CH:FLOW_GRADIENT NA CH:FLOW_RATE Helium 1 mL/min CH:COLUMN_TEMPERATURE initial temperature of 60°C held for 1 minute, then ramped at 5°C/min to CH:COLUMN_TEMPERATURE 330°C, and held for 10 minutes CH:METHODS_FILENAME MethodsGCMS_Megachile_rotundata_pupae.pdf CH:INJECTION_TEMPERATURE 250 CH:RETENTION_INDEX FAME CH:SAMPLE_INJECTION splitless #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME Basile Laboratory, Chemistry Dept, Univ. Wyoming AN:OPERATOR_NAME Banani Mondal AN:ANALYSIS_PROTOCOL_FILE MethodsGCMS_Megachile_rotundata_pupae.pdf AN:DATA_FORMAT CDF #MS MS:INSTRUMENT_NAME Leco Pegasus HRT+ MS:INSTRUMENT_TYPE TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:MS_COMMENTS The GC-MS method used in this study was adapted from Fiehn (Fiehn, 2016) with MS:MS_COMMENTS some modifications to optimize our specific GC-MS instrument (Leco Pegasus MS:MS_COMMENTS HRT+). MS:HELIUM_FLOW 1 mL/min MS:ION_SOURCE_TEMPERATURE 250 MS:IONIZATION EI MS:IONIZATION_ENERGY 70 eV #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS arbitrary units MS_METABOLITE_DATA_START Samples MF1 MF2 MF3 MF4 MF5 MF6 MF7 MM1 MM10 MM11 MM12 MM13 MM2 MM3 MM4 MM5 MM6 MM7 MM8 MM9 PP1 PP10 PP11 PP12 PP13 PP14 PP15 PP16 PP17 PP18 PP19 PP2 PP20 PP21 PP22 PP3 PP4 PP5 PP6 PP7 PP8 PP9 REF1 REF10 REF2 REF3 REF4 REF5 REF6 REF7 REF8 REF9 REM1 REM10 REM2 REM3 REM4 REM5 REM6 REM7 REM8 REM9 Factors pupae growth stage:melanized | Sample source:pupae tissue pupae growth stage:melanized | Sample source:pupae tissue pupae growth stage:melanized | Sample source:pupae tissue pupae growth stage:melanized | Sample source:pupae tissue pupae growth stage:melanized | Sample source:pupae tissue pupae growth stage:melanized | Sample source:pupae tissue pupae growth stage:melanized | Sample source:pupae tissue pupae growth stage:melanized | Sample source:pupae tissue pupae growth stage:melanized | Sample source:pupae tissue pupae growth stage:melanized | Sample source:pupae tissue pupae growth stage:melanized | Sample source:pupae tissue pupae growth stage:melanized | Sample source:pupae tissue pupae growth stage:melanized | Sample source:pupae tissue pupae growth stage:melanized | Sample source:pupae tissue pupae growth stage:melanized | Sample source:pupae tissue pupae growth stage:melanized | Sample source:pupae tissue pupae growth stage:melanized | Sample source:pupae tissue pupae growth stage:melanized | Sample source:pupae tissue pupae growth stage:melanized | Sample source:pupae tissue pupae growth stage:melanized | Sample source:pupae tissue pupae growth stage:prepupae | Sample source:pupae tissue pupae growth stage:prepupae | Sample source:pupae tissue pupae growth stage:prepupae | Sample source:pupae tissue pupae growth stage:prepupae | Sample source:pupae tissue pupae growth stage:prepupae | Sample source:pupae tissue pupae growth stage:prepupae | Sample source:pupae tissue pupae growth stage:prepupae | Sample source:pupae tissue pupae growth stage:prepupae | Sample source:pupae tissue pupae growth stage:prepupae | Sample source:pupae tissue pupae growth stage:prepupae | Sample source:pupae tissue pupae growth stage:prepupae | Sample source:pupae tissue pupae growth stage:prepupae | Sample source:pupae tissue pupae growth stage:prepupae | Sample source:pupae tissue pupae growth stage:prepupae | Sample source:pupae tissue pupae growth stage:prepupae | Sample source:pupae tissue pupae growth stage:prepupae | Sample source:pupae tissue pupae growth stage:prepupae | Sample source:pupae tissue pupae growth stage:prepupae | Sample source:pupae tissue pupae growth stage:prepupae | Sample source:pupae tissue pupae growth stage:prepupae | Sample source:pupae tissue pupae growth stage:prepupae | Sample source:pupae tissue pupae growth stage:prepupae | Sample source:pupae tissue pupae growth stage:red-eyed | Sample source:pupae tissue pupae growth stage:red-eyed | Sample source:pupae tissue pupae growth stage:red-eyed | Sample source:pupae tissue pupae growth stage:red-eyed | Sample source:pupae tissue pupae growth stage:red-eyed | Sample source:pupae tissue pupae growth stage:red-eyed | Sample source:pupae tissue pupae growth stage:red-eyed | Sample source:pupae tissue pupae growth stage:red-eyed | Sample source:pupae tissue pupae growth stage:red-eyed | Sample source:pupae tissue pupae growth stage:red-eyed | Sample source:pupae tissue pupae growth stage:red-eyed | Sample source:pupae tissue pupae growth stage:red-eyed | Sample source:pupae tissue pupae growth stage:red-eyed | Sample source:pupae tissue pupae growth stage:red-eyed | Sample source:pupae tissue pupae growth stage:red-eyed | Sample source:pupae tissue pupae growth stage:red-eyed | Sample source:pupae tissue pupae growth stage:red-eyed | Sample source:pupae tissue pupae growth stage:red-eyed | Sample source:pupae tissue pupae growth stage:red-eyed | Sample source:pupae tissue pupae growth stage:red-eyed | Sample source:pupae tissue (-)-Shikimic acid 1213303 1100058 1081289 575843.8 738736.9 644228.4 766847.3 1370358 612934.2 529087.8 482136.1 508030.9 1241893 697513.6 319083.9 281605.1 401349.1 254212.4 624322.7 469175.5 2572695 611368.7 693396.7 624233.1 594232.3 569456.1 483989.8 520518.8 448235.9 574287.8 440663.9 1744136 593468.5 502088.6 278825.1 1051826 860851.6 863582.4 811196.6 273213.4 698659.2 686655.5 1601156 638325.9 1299015 1061227 1120534 849700.9 906883.2 728800.6 640295.3 631406.6 1235809 539063.3 1332298 918107.7 1022233 747952.7 777456.4 658744 700928.9 431950.6 (R)-(-)-Phenylephrine 238013.3 233364.1 214219.4 139764.1 168597.7 97837.17 134997.3 277938.8 93811.15 68637.36 66663.8 70865.27 238119.5 139596.4 304437.3 231750.6 156714.7 120785.9 103998.6 40576.91 250317.6 85067.95 53998.45 89525.52 73040.2 84042.67 46202.46 69898.13 31859.9 35639.3 32038.6 253196.5 83002.46 35573.17 42148.64 193606.1 167975.3 156211.9 105027.7 106266 63754.97 77135.41 205339.5 46566.12 194012.5 185928.7 133629.9 128649.1 75238.19 73149.67 77046.91 50403.09 216577.2 46071.15 366125.3 142525.9 168303.4 64936.83 114665.2 81544 119696.1 58020.84 (Z)-7-HEXADECENYL ACETATE 1926688 1651526 1400359 1213033 1070607 1043748 921111.8 2007523 730088.8 710611.4 699866 611425.6 1751794 1358616 1428311 1193946 1126514 908631.3 924762.9 736568.8 1671725 753377 709019.2 787441.8 752541.3 693526.5 693864.7 684154.8 659644.8 628384.3 656046.1 1816515 653001.4 621488.2 624182.4 1512048 1342400 1192918 1139140 1027531 885192.1 927541.3 2042382 781605.5 1790942 1442615 1342283 1172357 1051780 957750.8 870060.1 724179.9 2098290 716833.6 1888908 1441260 1387974 1103027 1082356 940963.2 963256.4 729146.8 1,2-BENZENEDICARBOXYLIC ACID ISOPROPYL 2-ETHYLHEXYL ESTER 65102.86 97564.89 43077.73 33070.36 21783.58 50235.95 9724.955 146841.2 13563.54 5896.787 5919.884 8030.134 68561.98 29769.71 10321.9 14577.17 10753.39 13340.04 13496.72 73905.06 120487.3 52327.94 44376.98 50213.95 27805.8 43607.09 44071.63 32499.8 35393.32 42379.51 37962.81 133695.6 11690.09 38647.67 28030.52 121508.4 111423 59592.29 63179.28 49220.2 60897.22 49628.34 124583.2 36240.04 138120.9 57139.37 68086.55 62371.31 47141.08 25392.53 60602.93 63622.22 79776.25 74325.52 21927.29 86315.15 29685.03 50025.51 59632.22 74412.68 19027.57 54850.25 1,5-Anhydeo glucitol 35487.32 45178.68 49720.9 30168.6 22526.05 17166.75 14182.52 39268.13 12071.37 8807.967 2054.481 1285.478 49077.09 34005.23 43289.06 15170.77 8404.985 17355.59 13583.79 1217.977 550080.1 7004.657 4869.786 5965.081 26687.69 5657.894 1458.794 1047.26 629.6376 5773.976 2495.376 18548.13 31158.47 3668.698 78.24165 9492.085 13357.08 4475.625 2213.461 39634.27 135.9224 6520.81 29963.39 22651.07 93563.34 20715.22 113933.1 35119.11 12107.5 9085.642 8094.546 5235.586 9414.104 4802.819 126367.6 20524.6 11406.87 12364.84 11795.62 8011.163 5299.102 175.9012 11-EICOSENOL 181620 162782.7 150288.1 130260.4 101640.3 92547.75 92004.08 193376.6 67931.79 68452.38 61500.86 49057.27 186224 150728 151846.9 123841.3 115478.4 93367.52 92155.16 66754.02 257828.8 66878.87 65464.12 84045.3 70135.37 63032.13 59411.98 67554.56 51865.88 59746.04 52680.66 163165.3 57935.93 54025.88 55567.98 141012.3 129963.7 113853.7 114619.2 98587.4 81445.76 90900.06 190969.5 82168.78 174571.4 158135.2 136734.7 121445.5 97538.48 93212.5 79824.31 64647.96 187843.7 62556.11 196178.4 144007.7 150785.1 99140.27 105492.2 87269.48 99063.56 66242.06 12-METHYL-1-METHOXYTETRADECANE 482305.4 305209.1 315851.5 291782.8 191536.8 230510.8 136139.3 536953.4 206256 146485.2 106028.4 162150.7 470686 260923.8 293683.8 239520.7 180209.1 189153 149874.8 170329.8 414493.6 183756.7 128730.5 161937.8 134716 132359.3 97312.43 109340.2 142545.9 175725.8 163896.6 345796 89196.8 130758 98799.85 401032.5 347048.7 256934.5 219471.5 176605.7 161064.5 143207.4 642763.1 194489.4 286689 436264.6 273790.2 333186.8 158730.8 150720.1 148021.3 153578.3 538300 205626.5 332132.5 396768.6 246450.1 160184.5 175844.2 148502 148552.6 169804.9 12-METHYLTRIDECANOIC ACID METHYL ESTER 24119.37 12639.33 17987.7 17290.66 20453.52 10267.88 17608.46 24807.48 15936.87 17610.09 15136.32 13966.26 22590.29 19134.51 17718.75 310.6772 19314.86 17218.07 18356.55 16062.74 192.0649 15331.84 15374.05 18421.45 17700.02 16508.55 8152.439 14950.31 15794.81 15315.63 15346.99 24384.34 16813.75 14903.99 15835.07 23536.24 12963.9 22324.72 15799.06 19477.97 16177.55 21010.6 22416.14 18077.43 24774.95 10079.6 18723.21 20186.5 109.5216 13152.37 16260.58 16286.08 23674.26 15768.44 28960.26 22099.34 19726.69 18565.7 10491.82 17654.17 20170.44 15233.75 13-METHYLTETRADECANOIC ACID METHYL ESTER 1098820 956823.1 830573.3 717286.3 652489.4 621925.5 570011.8 1136700 440624.5 426125.7 397162.2 360849 1047592 832637 825194.4 720242.5 679597 556090.6 573987.5 446254.3 1390542 458496.3 427975.3 496952.1 469660.7 423405.3 415807.6 418098.1 387222.1 379116.5 399710.8 1052007 393172.8 369449.8 365059.3 906027.7 799438.4 730527.7 694239.4 628015.6 533757.6 584767.3 1137930 486357.5 1048877 844158.8 783491.9 716965.7 629684.3 590883.1 533180.1 434779.6 1175759 428786 1124990 864261.6 806614.6 650898.6 650162.6 564788.3 596034.4 438813.3 beta-gentiobiose_1 102673.3 144337.3 18934.56 66024.85 35091.42 10706.75 29898.24 57265.36 12487.78 12798.52 178.6783 8553.598 1837.625 27345.18 57721.68 68406.06 4164.268 9873.157 46045.7 2220.878 646398.6 141575.2 55547.44 105370.8 25856.64 49212.47 16721.42 91462.97 50448.7 51648.48 76536.86 110735.6 152827.8 55362.38 41721.12 184699.5 387838.3 193584.1 230599.9 559907.2 82783.12 128307.2 90580.02 50597.04 229118 52575.96 111177.1 53259.13 30297.55 6850.66 20874.5 27972.55 407306.1 8304.284 50119.13 58750.1 76456.37 4410.315 24919.37 17998.24 20601.44 18649.66 15-METHYLHEXADECANOIC ACID METHYL ESTER 1846427 1607219 1362252 1199767 1042845 967287.9 932615.6 1942375 709383.4 703950.2 200427.6 769253.4 1728337 1319922 275359.5 623838.9 1213517 886219.9 901617.1 702022.6 1989712 716938.2 645334.6 765187.7 728296.6 660422.1 646160.7 649938.2 605495.3 572461.8 584741.7 1654994 626349.3 572935.1 575064.1 1423298 1236337 1155552 1073724 958795.8 795861.6 912057 1889583 759378.6 1716485 1344165 1303997 1129350 991947.8 932339.5 845068.6 674524.5 2006570 668521.8 1971717 1440559 1378080 1041523 1004899 874923.3 968083 679382.4 16-FLUOROHEXADECANOL 385013.6 328575.5 263852.7 244880.9 206062.6 195836 182126.2 402680.6 140705.1 148586.6 133421.9 110402.8 349503.6 272135.5 260090.5 227893.2 223086.9 173364.6 185023.5 148412.2 216217.5 145477.6 135962.6 167336.8 162258.4 134766.7 145181.7 138270.9 130015.6 126569.1 134847.4 354027 125311.6 119802.3 119288.2 299714.1 273493.2 238807.4 227203 199059.8 164665.3 193135.8 393493 162013.4 354985.3 279123.8 269714.3 227188.6 201816.4 188478.9 167636.8 140717.6 415653.8 143771.8 381139.1 291451.1 281933.4 213465 210548.8 185752.4 194237 137348.3 1-Aminocycropropane-1-carboxylic acid 131328.8 102486.3 73074.98 22159.66 96275.09 51698.32 100530.4 142358.9 46533.09 33935.65 31584.09 37131.94 68119.32 40527.14 117899.2 100079.7 108333 26195.89 63670.36 14041.83 171113.9 26402.91 14690.53 51154.43 31895.76 34698.99 22161.72 32615.94 25009.9 3714.325 10363.64 153204.5 20334.97 7888.37 14396.71 121918.5 13418.31 93455.35 37936.89 27400.12 38705.83 20973.32 51745.5 21381.54 94282.56 22063.63 28635.4 31305.47 21466.27 45272.12 21692.48 6380.39 124250.5 17201.94 163040 68510.88 29023.68 8622.764 44681.8 40384.57 78451.45 12009.97 1-HEXADECANOL 2099216 1783688 1467337 1292078 1135839 1111193 976293.4 2165311 828166.8 823595.8 796754.1 696000.8 1864857 1445713 1488200 1240632 1193585 957384.1 990243.9 861899.6 1943228 859086.9 819394.4 920489.1 867128.7 802761.3 817951.7 791236.8 774502.1 721912.2 770833.4 1971871 737871.3 700018.7 705665.6 1639270 1458693 1287928 1218002 1088490 950372.9 1017870 2188611 898495.6 1952588 1560397 1433747 1239208 1119153 1047168 930765.3 836652.8 2237236 834470.4 2041147 1583463 1486966 1195982 1151605 1014243 1026320 830304.8 1-Methyl histidine 60552.67 63031.82 65116.14 50652.07 38372.62 24725.25 30214.3 65161.46 22030.62 23262.67 16894.53 17266.77 93367.6 61185.31 86955 46781.14 36346.13 32596.28 30284.95 13594.86 25548.27 6888.962 6990.022 11214.08 9285.905 8636.449 5062.333 9020.546 2395.447 7096.953 2214.408 27169.89 9551.721 5917.677 6226.157 16962.23 18883.04 17514.96 13062.26 11986.15 6328.157 13896.28 50865.39 18455.12 41008.76 46338.96 28820.35 25403.87 20422.98 19488.97 20171.56 11124.75 41216.27 10771.62 68925.53 34396.57 34616.19 21355.01 25041.87 16289.95 23514.79 10164.52 1-METHYL-1-TRIMETHYLSILYL-2,3-BENZO-1-SILA-2-CYCLOPENTENE 17700 13654.34 13595.8 14740.51 10493.78 6063.601 6162.912 13487.04 4463.267 6506.785 4045.791 3809.766 17919.08 17650 12353.43 12067.4 7210.733 9056.655 3936.89 3529.9 5155.144 4082.931 446.7875 2815.01 3375.124 3759.102 3359.449 2877.875 2579.564 3110.802 2283.38 7401.443 2860.573 3641.885 3038.025 26163.48 6378.308 9759.322 5070.863 8204.758 2564.748 3076.882 13411.37 3397.774 6358.004 10948.92 8809.543 6417.893 6089.248 6808.417 3454.12 2014.42 8857.639 2158.756 7660.237 11849.97 9412.53 8072.812 7537.257 7989.345 589.7142 4197.797 1-methylgalactose 699204.3 767216.4 782831.8 1266363 451895.6 615887.8 1487508 257702 262387.8 166502 702046.4 176492.4 537362.4 959850.3 682203.8 835388 802243.6 319699.1 470988.2 122392.8 13635.66 87066.84 21732.46 25406.23 35267.2 44842.21 17595.14 21172.19 15950.47 64980.89 30356.14 108826 231662 18800.97 30210.63 40728.65 35502.08 65604.27 75867.86 52990.09 27391.28 52875.78 263997.4 486530.6 506332.6 853498.3 1857022 1282035 793198.1 1471621 806146.9 458678.7 566154.1 288695.9 2547307 1337346 371203.4 1056003 658273.7 754772.5 1180931 355497.7 1-Methylhistamine 16953.39 16196.85 16848.35 14948.25 12997.35 12208.45 6688.857 21604.92 8141.537 4431.061 1106.523 2580.659 22851.54 16597.56 4706.654 2796.098 4134.45 15420.61 8480.565 3211.766 779298.6 3330.667 1319.954 2560.225 2550.395 2546.358 821.206 2145.988 1885.939 1359.432 2614.864 7890.125 2573.19 974.0543 632.301 8005.613 4861.529 2537.24 2555.416 2279.988 2588.44 1800.253 6867.56 2370.847 4766.229 8315.811 8373.952 4521.082 3903.339 6471.745 2797.324 1663.951 8039.596 1848.588 6992.995 4498.643 5435.524 3474.395 3876.259 3495.018 7637.171 4900.328 1-monoolein 12677.47 21014.11 25160.13 20624.06 10730.88 13032.77 9528.034 20771.9 7633.15 6230.379 4502.422 6004.689 24966.06 25030.44 19176.64 9338.775 12444.89 13490.57 15230.4 4301.976 87164.98 2903.251 3918.802 2983.271 1050.154 2985.648 2093.403 2558.994 1030.981 2024.894 1094.18 7023.019 741.0759 1976.762 2070.39 4867.27 4894.039 3969.908 4103.719 3888.89 2814.281 2463.465 10899.81 2881.189 6986.201 9021.929 3304.291 5493.461 4103.864 5406.626 2765.385 2498.24 5594.87 1339.735 13823 7895.141 3194.345 1269.678 4032.807 2538.619 2329.887 1284.612 glycerol-1-phosphate 87737.26 239010.8 120328.5 97744.63 124071.5 64185.56 155530.1 288548.1 28880.1 24202.11 24028.04 46328.06 272595.4 219202.9 64923.98 120074.5 36259.32 51132.13 29717.27 27490.1 55628.43 31783.09 26487.76 77409.24 83749.2 51954.96 32921.69 45252.65 28308.34 35437.38 47803.35 218825 34358.42 29606.37 36947.69 161554.1 143200 14909.83 92058.73 60474.24 53824.38 41470.63 97309.48 48649.05 221583.1 78931.38 222821.8 141404.2 53182.36 57317.78 49035.13 28632.03 137593.3 20746.92 326949.9 45831.17 55500.52 14355.44 105009.5 29167.27 72301.55 107132.2 2-Aminobutyric acid 138098.8 155146.5 125417.5 82747.59 67068.46 51183.03 68295.76 99051.02 53441.47 44164.84 21995.54 19975.64 121673.4 96002.75 114289.9 58915.32 68839.06 42781.13 33977.57 18157.86 87763.98 18164.07 27874.9 27472.87 28094.43 24080.53 21087.73 16783 6482.087 32899.5 48511 88319.26 44988.52 45233.51 27227.21 220209 55320.27 86052.59 62769.73 68864.42 31972.11 34568.57 201620.6 94442.41 132906.3 119118.9 127953.8 120037.3 70814.77 56640.25 66729.75 30368.12 173831.6 35224.62 273041.5 111776.3 108954.3 62105.45 82730.79 71177.69 89131.16 63578.75 2-Aminoethanol 618573.3 292910.2 311762.8 334851.1 313210.1 232619 390320 507527.4 187755.8 257285.8 164989.7 104512.6 425076 354103.3 492145.1 378716.7 93468.34 246351.4 295803.6 183906.7 2261490 512286.8 265581.3 283879 529321.1 323356.4 185708.5 179165.4 203162.4 200118.9 685270.9 1134624 376352.8 120165.3 338639.5 283912.4 338839.2 454040.2 506125.1 450639.4 401487.5 225870.1 669221 361987.7 289621.3 451361.6 617493.9 489779.8 285616.6 366371.7 317432.6 109284.5 1017597 449225.3 1143759 679088.8 340850.4 384968.7 363279.3 368835.3 493707.2 352117.1 2-Deoxyinosine 7093.563 5989.632 6182.06 14033.56 3022.464 1986.252 1441.225 4839.481 2034.764 1957.392 996.7059 657.5601 17513.29 21427.79 3357.293 6031.278 6012.258 2816.861 2468.532 1594.656 246.2731 607.8685 1016.89 876.0393 1380.674 1134.56 822.3821 1552.628 73.21094 1642.421 69.81485 3258.913 3310.782 1390.116 1446.655 1695.964 2653.507 3141.764 4115.979 2446.583 1206.295 1346.986 18275.13 9134.687 19608.07 16182.96 16743.23 17772.24 4223.984 6815.707 4797.798 4356.999 19193.25 5323.091 28687.68 17066.03 13740.29 7331.65 3878.812 5976.398 9496.185 2179.85 2-HEXANOL 29173.63 21343.59 26625.62 22188.33 21048.66 19661 19596.04 31256.13 6810.01 5796.222 5208.76 4616.982 26189.29 28908.55 19762.23 20366.37 17231.24 17570.54 17388.29 8801.984 32441.19 14258.03 9691.965 9673.518 8339.963 6177.743 7127.411 6361.529 5970.09 5966.873 5436.862 33601.22 5015.103 5758.969 5681.95 23771.62 25918.83 18201.3 19902.26 16355.2 17876.57 18286.07 42231.21 9395.383 24637.47 36381.93 17767.88 20449.31 20068.1 21154.33 14037.77 8434.568 29598.17 13746.53 29874.16 19470.53 30746.75 23420.21 23897.32 16866.15 19248.71 8836.706 2-Oxoglutaric acid 19880.14 28181.04 13378.19 33038.47 41538.79 22077.53 14126.89 10647.83 12607.9 9878.08 18703.92 13378.96 37476.41 40458.42 34204.39 15584.36 18299.94 23924.63 17226.38 8775.587 2041.544 19602.39 18282.15 56173.9 36995.15 24017.24 15170.07 24171.46 12352.67 19002.9 8315.838 53653.48 33965.57 25087.38 24385.51 59376.23 36577.18 43573.6 55151.95 41684.81 23423.53 33687.08 79555.86 21947.98 53945.24 60259.29 21116.64 30672.66 33273.03 39776.94 23949.3 12864.21 58284.14 19622.3 81720.13 38742.66 70558.77 46102.71 37401.71 22709.72 28837.79 17525.72 2-PHENYLPYRIMIDINE 30568.18 28514.22 20910.94 26991 17138.91 10063.15 13221.8 24142.02 7984.048 7540.625 6842.06 6013.174 29467.7 25683.19 27860.48 21092.96 17256.55 12078.99 12080.54 5262.961 307042.7 12624 9951.066 8212.293 6640.762 4489.756 5958.553 5709.17 5450.365 5031.978 1999.63 18482.22 7437.843 4574.973 5420.487 12636.19 9120.427 10555.84 9771.589 8996.593 6443.672 7225.041 30714.65 7769.373 29247.81 24844.35 11926.76 16095.61 12051.37 9426.024 6630.37 5588.052 27297.41 6178.51 30326.07 22089.43 22584.31 10096.93 12007 6054.471 9574.05 3923.923 3 hydroxy-3-methylglutaric acid 1088000 873136.1 935762.5 321741.2 373369.5 273116.3 445268.3 1059973 454485.7 307452.5 225023 259199.3 877864.5 570950.1 902075.2 878642.4 672260.1 455099.9 411702 215820.4 275209.1 76855.77 39211.2 146993.2 87855.66 69080.55 40388.65 63222.89 24911.19 49133.57 11619.1 179717.9 91895.15 63980.59 59377.77 122426 85963.71 125679.4 95418.19 119871.7 51731.04 77342.98 447805.7 122876.3 259086.7 181714.9 138710.6 139887.2 134125.1 132809.6 72555.68 40016.89 271403.5 90766.34 343213.2 182474.3 232132.8 149560.7 150687.9 82985.65 142785.8 73652.66 3(S)-CITRONELAL 50432.87 39592.46 33578.63 27972.33 24330.34 22896.9 18751.13 51104.91 15628.51 14555.92 11713.68 10355.65 44255.56 33061.48 28991.07 26615.58 25098.73 19344.26 19720.59 15819.97 27263.47 14778.33 15910.7 20712.84 18798.85 13727.51 14279.54 13521.29 11782.82 13007.7 12553.09 49230.96 12240.66 12315.67 11985.51 37268.59 30324.88 28461.84 25038.24 19560.89 16630.09 19070.79 49816.16 20735.05 43070.77 36170.09 29388.31 26848.82 22458.65 20880.93 16812.5 13913.32 51769.57 16960.77 47659.84 31551.94 31822.34 26572.93 23762.43 19967.04 20418.87 14845.74 3'-adenylic acid 2138.427 1023.849 3078.548 18838.39 678.603 769.2158 863.5123 702.0653 3042.308 478.6369 2009.867 160.7206 1136.928 96.77083 44258.62 707.6774 2845.479 1251.177 100.5684 245.8124 880883.7 38651.7 75638.03 58281.57 48071.32 103120.6 248363.2 49755.12 46242.61 82656.43 50132.85 1551016 28867.57 36997.75 231766 219098.2 36942.58 179805.1 194143.1 262828.5 66435.64 135651.4 246321.9 10607.4 249912.6 50961.34 348490.7 191845.4 46148.8 86454.78 39129.99 25014.6 53247.21 8436.496 153660.4 109771.9 29255.5 5988.649 105459.9 101745.9 41834.34 52528.77 3-Amino isobutyric acid 21584.71 28878.88 48762.93 34323.7 23593.34 16944.74 33930.05 21841.45 10792.78 7578.629 5747.967 7975.232 26546.78 94455.79 30547.15 16146.61 13613.24 33645.75 19234.23 4669.082 424.4445 2219.617 3495.983 2991.078 3513.579 2763.799 1623.135 2731.286 1137.734 3444.992 2372.523 15879.46 2853.452 2725.497 3317.379 10543.37 9014.395 5974.907 3545.815 4336.997 6099.99 2476.04 18280.51 4925.296 13036.6 21925.68 10768.95 7077.366 9394.233 12888.12 9120.701 3972.775 11647.27 4681.795 124.3719 10528.08 12176.02 9767.178 10186.49 8185.998 7152.334 4942.944 3-Aminopropionitrile 8579.697 3744.416 3363.007 4872.379 4572.714 2958.571 6139.08 4932.033 4549.516 6085.038 2865.158 2090.93 4691.55 3597.855 6362.233 5789.783 751.2101 3902.958 5269.792 3127.875 30429.68 10876.36 4276.31 5826.54 13370.85 7614.381 3655.352 2025.032 3651.595 3643.472 20393.1 7088.846 10876.02 2591.604 8112.461 2397.561 3919.301 7331.527 8579.881 8123.174 7106.424 3880.493 7647.875 7231.346 2481.997 4373.45 8381.791 7853.22 4370.218 6280.596 5747.986 1424.538 12380.21 9618.906 16757.74 8623.601 3762.131 4905.597 6109.059 6333.914 9378.127 7685.423 3-ETHENYL-2,5-DIHEPTYLTETRAHYDROFURAN 1468795 1240563 1010802 892389.5 797921.8 777604.2 687070 1510734 572643.4 570865 549923.7 476876.8 1299031 1003635 1032623 874091.8 840461.4 670596.4 693633.2 594572.8 1523374 589640.9 561426.7 640918.6 604465.3 550466.8 564988.6 544066.9 532881.1 496228.3 533317.6 1377056 506404.1 479513.3 486155.3 1130168 1012139 906337.9 862041.9 765226.4 661262.5 719051.3 1523531 625097.1 1352161 1072618 991501.6 870946.8 787192.4 734565.1 652988.4 577411.6 1566897 575252.7 1433647 1094018 1025442 839546.6 808415.4 710643.8 717714.4 571614.2 3-Hydroxy kynurenine 135599.1 191589.2 167568.4 124070.1 91918.16 70762.02 66249.33 149427.9 101063.8 81211.02 88446.65 77801.03 276220.3 168534.2 264940.4 160896.3 127914.3 138310.1 101655.6 35692.27 121636.8 576113.3 13521.68 9185.851 4990.713 531345.5 5082.156 176.7245 264884.6 12996.49 5076.518 30986.25 359.9113 8382.397 11544.68 19788.15 17805.61 729021.6 1.996875 697322.3 13660.26 18968.98 59567.86 18940.51 148.9723 1408975 42020.6 88.87241 25330.48 729963.3 46477.83 10613.61 30867.1 7797.571 1874367 1298053 1009937 22141.58 4761.203 25680.64 25215.23 531982.3 3-Hydroxy-DL-kynurenine 246283.3 140667.9 154925.5 115218.2 162056.9 95111.08 81404.77 222283.8 101153 80621.09 130880.8 90217.37 298993.2 164018.2 181121.4 241924.5 299775.8 114271 109110.7 30870.63 113122.6 52952.96 30155.77 90528.95 51046.68 51628.45 33374.24 57522.97 38302.68 28633.13 12907.62 113351.4 35710.82 33352.38 36176.8 103966.4 102262.3 57573.05 82337.66 82708.88 55684.61 53656.61 106074.4 8684.444 92391.78 183409.3 64561.71 53043.98 57894.95 59171.07 58005.53 39387.09 185024.5 55552.69 176840.1 113451.2 103022.3 33499.64 88874.8 79627.52 94891.03 26166.81 3-METHYLGLUTARIC ACID 1016426 481578.9 2014205 1457784 754505.7 1172470 779149.9 841608.6 1116163 832528.5 146106.2 885266.4 1374529 1832756 2035752 892560.5 808773.8 1349388 861871.3 236238.7 435282.4 298410.7 316009.3 381255.1 357472.6 326917 286053.1 324907.8 249961.9 193893.7 217956 734835.4 188880 183541.7 161590.4 660404.5 558475.3 536229 490253.4 293248.6 367835.6 402399.8 575038.6 263230.6 883874.8 652006.3 627640.8 575308.9 340932.7 324200.9 261586.3 209768.5 562291.1 230685.5 1100965 761474.4 408589.4 338870.4 318364 271327.6 267047.8 442502.6 3-phosphoglycerate 7710713 7393598 6330679 3606068 4837721 3908937 4390852 9015409 3734173 3284203 3427334 3401185 7457507 7088941 3904332 5666588 4048202 4152380 4073187 2595047 14067620 3979384 3614190 3625826 3540841 3562956 2780993 3085811 2646636 2955195 2276725 8872902 3914562 2978201 2947955 5978034 5182738 5123168 4837993 4446578 4146254 4075592 10058290 3348036 7772789 6596870 6420836 5044914 5186119 4032639 3798818 3903698 7707732 2961951 8588498 5901493 6532821 4170097 4527146 3576294 3915227 3841357 4-Aminobutyric acid 339955.7 326138.9 335336.3 194237.1 166629.2 156019.1 172849.3 235793.3 151374.9 107890.7 62300.51 78576.87 425863.8 227895 394051.8 230883.4 242052.8 194456.7 142876.1 61404.8 7515.483 23434.56 20375.44 51880.45 22144.32 17749.06 14262.46 19245.28 13364.74 16212.68 18154.54 51673.07 29630.81 19821.13 18822.54 81152.8 35665.75 33166.46 39730.49 35529.18 16627.51 31798.68 86228.36 61661.24 79521.79 118123.7 44274.32 58892.11 47432.7 65835.9 29435.59 24325.27 57054.54 21579.04 137033.9 41848.29 49375.87 49113.71 66552.14 29718.73 38924.69 40488.37 4-Hydroxy-L-proline 79668.58 45800.71 60901.4 23863.72 60124.76 25497.34 38372.69 78347.35 34803.04 20588.34 48264.64 23475.66 35414.75 23069.58 68117.89 49836.53 149188.8 30188.13 41333.46 17702.9 12644.68 37394.22 15625.35 38826.89 35937.39 34880.43 24154.09 37768.13 29087.64 9542.395 16998.5 82016.1 16757.79 8385.893 18994.03 79279.23 73531.5 82676.31 33353.74 19113.31 34622.8 48264.33 72403.19 25241.71 68909.26 37589.66 39019.98 36441 24753.67 94051.23 25289.2 16172.98 67931.53 22630.82 132128.6 70914.35 24858.5 13654.07 40536.03 36326.45 39267.36 40796 4-Hydroxypyridine 14648.25 17743.5 15952.07 15039.42 5686.212 7231.065 346.8655 13553.6 1286.201 6320.791 84.92563 77.75571 19638.74 11842.62 10987.26 7950.311 9800.842 176.3029 156.9854 3018.193 13508.49 2676.797 312.4802 4511.021 4270.109 7249.08 77.21108 6944.51 4326.403 5083.605 88.51662 15661.41 32.14116 110.6384 2854.052 22212.55 17597.84 2921.973 7963.061 11579.95 9378.839 11843.53 642.5648 172.769 15672.03 12001.63 18217.66 7351.758 6312.292 9793.416 4813.872 1011.14 819.749 1410.76 16275.69 20162.58 20513.81 1611.476 6799.189 5937.228 6581.268 2551.924 5-Aminolevulinic acid 44266.29 48383.2 21254.4 13854.17 9682.773 7642.072 11429.56 52921.55 4338.802 12768.96 12947.65 3689.396 61280.68 25102.7 52108.88 40149.73 33069.43 10075.51 13375.13 17810.26 201477.6 21261.57 5214.355 40105.52 33197.82 22650.27 31078.56 23684.58 14172.57 4761.863 20025.17 37931.2 20562.38 5140.164 4705.756 86876.12 77371.52 51193.16 44338.37 35846.71 12677.77 39303.41 19994.02 27946.52 47162.72 26492.8 39158.76 29567.06 8329.603 10852.09 5501.758 4271.349 52440.88 6237.735 87265.57 51499.6 36526.79 7786.832 9013.331 8055.043 27284.26 3944.795 5-Oxoproline 40967.36 23415.9 20116.38 18006.42 16177.54 13014.92 18193.83 13767.4 18870.78 11781.86 4980.641 6511.58 39546.98 20897.15 27404.37 18398.43 18887.49 15417.91 12271.69 5055.99 34679040 4238.144 3719.68 4432.828 6290.818 3968.262 1715.087 11767.4 2145.536 3049.933 9207.459 2647.848 5826.463 3094.847 2733.049 28197.48 3710.261 3545.559 8917.133 5078.974 3777.629 21596.32 12329.09 5167.961 4868.829 4692.468 5593.019 9613.79 7796.736 41412.56 3288.723 4319.991 9196.224 1853.561 21623.21 7763.51 3394.354 4877.672 4932.063 4437.941 3181.987 15772.83 7,7,8,8-TETRACYANOQUINODIMETHANE 25098.91 25289.75 25854.86 26553.18 15441.96 14562.88 15406.6 33276.61 10953.39 10256.15 10409.3 7927.171 37145.59 27795.22 42783.94 18659.52 17341.38 19602.28 14965.09 6156.746 4121.477 10111.19 18749.57 37901.43 23708.85 19569.18 22895.88 16725.05 7128.061 13594.41 6087.4 62421.36 13971.53 15855.42 13893.55 46026.79 36426.71 42658.36 43369.29 23859.27 19692.93 30917.22 62671.3 21997.12 61125.2 58305.84 37269.93 29193.96 28014.92 22048.97 17794.7 15011.39 23757.59 10900.77 56576.57 35800.34 52790.58 21747.43 25351.43 17994.52 22115.44 13350.75 7-methylguanine 26169.38 13766.69 18929.44 28778.03 10677.95 6748.749 5667.741 20818.4 8318.76 6323.672 6165.34 6813.329 36025.4 19135.05 19777.64 13462.11 8457.504 7628.199 9639.132 40340.95 15358.62 1138.026 9535.932 21468.53 1778.884 2105.587 5076.647 2497.588 1986.529 2127.133 369.376 4861.71 1891.909 3692.152 4856.506 10999.97 2214.872 34962.14 17492.28 8625.338 9327.772 8734.738 41218.65 3014.233 25699.46 6640.915 1650.417 2361.02 3081.546 3192.075 12768.38 1266.372 13417.11 8100.435 11071.68 17352.22 33472.45 8565.21 6370.567 2393.84 4609.378 410.8504 Adenine 53560.63 52774.41 53908.77 36494.89 26217.28 27036.6 29808.1 47167.49 19741.04 13546.43 9143.024 12144.58 56919.99 55199.75 51012.32 35176.84 30593.14 29678.57 19507.01 11164.75 200816.6 8129.333 8798.766 10054 8763.462 9218.093 6924.662 6132.965 3018.506 8060.73 3482.879 33650.27 7254.002 6417.231 6551.319 17527.81 16854.59 14989.49 14469.95 12222.02 11944.9 18411.57 40665.58 8991.509 30722.14 33019.88 32819.71 21198.19 20665.08 23882.57 17191.25 15445.89 20274.73 8162.239 55741.18 30659.18 27677.08 17831.72 20782.38 17485.35 13979.92 15185.91 Adenosine 167755.8 184974 169753.3 135180.6 117806.1 75615.06 109026.5 170366.4 95706.33 77257.37 75332.8 64791.69 201381.7 160707 287584.8 158516.6 157277.1 111877.1 99879.46 43790.03 251417 33602.88 33392.48 42879.35 37022.05 35076.46 27051.9 28747.79 16655.93 30134.14 15761.66 102732.5 47610.79 18732.84 24050.3 84556.04 47209.48 57596.26 66735.6 179881.6 25741.54 44173.46 133533.3 56215.76 132384.9 113777.8 86545.14 89674.73 66558.58 146470.6 44770.23 41257.96 89982.91 33892.54 129512.8 92736.16 114871.7 62335.09 54744.73 49641 63462.22 40608.86 adenosine-5-monophosphate 56562.18 49602.51 67361.38 52851.1 30992.18 24778.7 29160.79 57217.57 31684.1 15877.34 16483.58 9383.222 70887.85 60425.28 90102.25 46240.7 51315.6 33191.76 23969.11 12556.49 254211.6 11283.62 4472.993 11077.27 16459.02 12071.56 5757.156 6132.402 1961.521 4507.964 905.8341 36364.27 5530.165 8727.84 4867.572 28440.23 15855.92 19896.02 15558.08 18096.36 10909.62 12339.22 65086.35 6937.182 32977.31 24479.41 43800.34 29673.87 21939.63 14967.98 13969.4 10947.67 35395 4239.067 67714.71 31913.95 31341.68 17749.6 32988.11 19060.02 26655.21 12603.27 a-Ketoglutaric acid 215829.5 246087.9 67788.93 49297.51 63387 63827.72 48259.31 222585.2 29030.74 19444.86 56431.48 39484.44 105940.3 78139.34 39651.24 76989.21 58470.5 74329.35 53412.61 18762.75 14929.06 984.2631 37249.78 45234.07 135715.7 56127.71 1171.779 50382.11 372.9778 41404.14 88.52436 138298.3 74656.45 50867.66 34847.61 168814.5 55142.39 69674.49 59645.44 89453.18 89122.49 168.6779 217408.7 497.8137 100758.7 117244.8 859.2426 76862.75 77250.51 16677.96 36839.37 19066.15 138.4365 35759.88 60949.55 96681.48 158239.7 46427.31 76483.49 42524.15 61461.03 11687.53 Alanine_1 7430283 9736702 10903630 10675390 9332379 7687523 7206880 8812035 5280806 4124915 4226271 3943013 10907500 10822180 13140740 7785719 6680069 8654456 6639751 2973959 36424910 2445617 1946703 2376940 2053956 1487038 1132265 1688580 1121144 1579654 423404.7 3914046 2423831 2033662 1326153 3856568 2926935 3486123 3466740 3676180 2699470 2748885 6943834 2133703 5194852 6440169 3167564 3226078 3922048 2755645 3957608 1706713 5960111 3058356 7643552 4117794 5707619 5028491 4222066 3891224 3739424 2720333 Alanine_2 7243.724 10427.05 22331.32 19171.88 10746.56 8035.827 11373.52 6310.572 7659.204 3513.337 2814.699 4763.08 10482.93 25445.23 23363.08 5641.383 4520.949 17508.08 9368.157 1472.274 28771.79 648.8466 1608.784 1411.866 1266.291 857.8309 683.8788 1146.724 728.1331 2649.235 313.8431 10.13027 1760.95 3475.603 1798.496 3652.854 2152.812 1967.357 1970.245 2183.694 2760.526 1875.174 8542.739 1395.429 3817.053 10068.16 3076.318 1619.195 3974.425 4730.49 4056.557 1210.268 3799.334 2086.091 40.37774 3710.588 5241.414 4535.947 3408.481 3942.867 3308.352 1933.233 alanine-alanine 1262626 1239709 1098417 839212.3 782584.3 835058.6 887346.8 840137.2 510523.1 953340.9 507902.9 908758.6 1291128 1584099 1654705 1178518 1095832 642697.6 927332.5 354065.8 1063553 338891.7 397221.3 468831.5 436457.6 263687.7 229161.6 314187.6 640687.9 318715.5 83655.55 1143402 574235.1 335857.9 197331.3 969110.6 390343.9 515192.5 702707.7 829425.4 248645.8 510884.7 1822089 341655.7 1280094 772002.7 765897.1 878610.3 992811.6 634913.5 331803.6 251022.8 1494279 492667.3 964859.5 569401.8 1465125 538606.8 494087.2 400313.7 511896.8 306215.1 Allose 293468 222628.3 1437457 273702.3 302600.8 301923.7 251725.5 356790.8 160294.5 61291.96 834851.9 317062.4 571003.3 347670.2 198174.7 115689.6 76338.48 227347.8 188945.7 108336.6 626749.8 142262.5 269649.1 322080.9 392234.8 136259.5 234222.3 139052.8 84619.91 377018.2 78279.08 771933.8 136771.9 256356.2 332477.1 354547.3 240108.3 187183.5 199972.6 128907.9 306886.4 183715.4 6731356 294330.5 429300.2 547173 261789.2 264499.8 362224 981244.1 511285.1 302530.5 7476771 285276.2 477335.5 315453.3 361085.5 543925 474465.8 495534.1 152342.5 367046.2 alpha-Lactose_1 57004.18 75244.63 98286.03 27153.62 122310.3 76917.22 14994.65 46675.14 102086.2 20964.25 13841.2 68562.56 85863.65 162355.2 311506.2 194884.7 159446.3 8274.067 104132.1 50038.49 12695.11 52887.92 10133.6 50873.06 28653.1 26979.47 12904 44770.23 14142.98 6076.583 25869.34 104458.6 51022.9 6644.279 7092.245 51074.13 78325.61 45142.77 59103 416129.8 10577.2 42723.18 141821 28908.59 143901.5 117313.7 53103.38 43508.6 7234.779 151029.7 46535.74 49559.26 85667.69 39111.23 137115.3 48582.6 47299.54 64217.65 4625.164 55128.86 16236.35 2255.405 alpha-Lactose_2 33314.39 22691.17 46893.55 1068.611 21836.06 15098.46 12598.76 50692.91 33282.69 13552.53 21968.73 17903.07 22061.28 612.9711 30858.95 29391.18 6611.954 16264.34 17281.74 7373.939 74904.31 21498.7 862.3137 19050.08 16230.43 20344.58 9409.15 6451.388 9107.357 590.0194 3012.136 19181.88 13588.34 5848.325 1199.845 8849.878 13930.27 22952.17 18886.25 30676.71 7636.317 19095.75 19399.1 15166.28 37748.68 19484.63 23337.74 28015.88 10169.16 6617.333 11971.56 9528.58 19500.7 10139.33 119392.2 19819.42 42053.66 9327.151 17209.93 5047.542 41357.08 3460.911 asparagine dehydrated 46075.95 42734.61 36124.28 35275.76 25870.53 17101.74 20790.34 46774.66 15517.83 14675.26 11623.08 12695.95 66697.41 47946.34 48865.29 28775.02 25213.32 22996.6 21782.56 8272.226 72655.58 8926.059 9299.319 15210.79 10310.79 7814.682 6244.875 8007.133 4254.517 8170.157 4090.07 37194.19 15035.86 9734.48 6055.843 24506.75 26036.54 22781.05 290.1606 17936.81 9339.013 17855.44 40115.23 12303.68 30890.79 28651.49 21145.51 19244.26 13689.58 15154.15 11726.98 7731.249 28858.42 7456.179 47958.29 21205.55 27221.68 13998.6 13607.51 11463.16 11937.92 8004.766 Asparagine 503147.3 542331.1 379509 380653.1 380376.3 215815.2 294332.7 393924.3 248603.3 262429.5 182437.7 164373.3 537425.1 462023.9 652978.6 361508.3 428080.3 265610.7 255944.5 126901.8 6464396 134762 123087.6 182743.2 142175.4 115688 92220.3 126593.9 64580.42 109500.4 57278.88 393630.8 204357.3 123215.3 73090.97 268122.6 267258.6 313168.2 247351.8 227732 129397 285045.5 522602.5 147078.7 420226 273115.6 276442.6 230177.2 208101.6 241307.9 156360.8 123165.3 278328 108973.5 608744.4 319058 310390.3 177837.1 228806 173488.9 196849.4 115740.7 b-Alanine 1006092 1011849 1784375 1224622 765711.7 903275.1 800675 783081.3 942335.4 631178.4 507643.3 732125.7 1369128 1592947 1893880 894556.3 815299.3 1199521 872078.3 284617.8 177787.5 37811.92 51298.39 73170.31 43222.88 57945.55 28049.41 65877.02 24151.7 112519.2 90390.09 79848.45 115788.3 146847.1 108911.8 154571.8 129681 97507.68 100716.4 152016 49607.04 81168.89 493544.3 279450 281405.9 578876.6 187213.9 149896 279387.8 379655 298820.8 200480.2 357378.2 175971.9 448766.7 296991.7 344856.7 365835.4 274412.6 245388.8 227092 178220.3 BENZENE-1,2,4,5-TETRACARBOXYLIC ACID 3282700 2249321 1831483 2133216 1537542 1467738 1359663 8111354 1120739 1263537 1174527 1054083 3423589 2013851 1558894 1400861 1537279 1153244 1478641 1668201 3997768 1428411 1816595 1763179 1284069 1276680 1564597 1587878 1433982 1655208 1150281 2828214 1321569 2412084 1642311 3230040 2873865 2334533 2191948 1952350 1869412 2072442 4057268 1584006 3492832 2872991 1918222 1739913 1845559 1563461 1755417 1629105 8497937 2216909 3043522 3123214 3080206 2380186 2297301 1500720 1398355 1511396 Benzoic acid 19501.83 12346.11 12538.08 9184.467 8141.044 6675.58 5739.008 19822.69 4858.696 3195.406 2679.225 2219.983 18490.72 15046.6 9878.753 8152.514 7606.826 6277.016 5933.087 4017.016 26723.37 3919.228 4334.109 5348.375 4961.438 3183.151 3445.509 3043.317 2332.676 3102.896 2493.078 16538.96 2324.002 2633.38 2507.9 11685.79 7994.647 7754.887 8110.968 5559.431 5247.768 4635.028 20361.44 5270.229 12168.02 11227.48 7774.166 7670.576 6739.114 6699.488 4382.936 4425.848 16884.18 4046.785 14674.26 8813.702 9216.136 8732.122 7658.485 5001.522 5789.435 4824.322 benzylamine 50821.2 39526.68 32742.34 26380.61 22424.84 21458.72 18512.93 51919.91 11843.33 10606.93 8671.041 7131.85 43142.49 34561.39 25718.12 23685.33 22806.25 19282.48 18647.97 12774.25 14244.69 11449.37 12551.66 15709.31 13733.75 9520.949 10971.47 10084.91 8174.931 9994.408 9164.009 45544.19 8167.269 9136.127 9362.933 35986.48 27777.5 25481 24136.33 17331.65 15361.96 16826.56 52953.58 16035.99 42124.3 37839.23 26271.74 25274.22 18728.11 19670.02 15157.22 11821.66 49217.56 12295.05 47719.18 30347.13 31495.51 25086.93 23970.39 17030.39 19312.04 11822.6 beta-D-(+)-Glucose 64763 49699.71 32307.85 17184.14 28682.34 45077.09 24110.07 52761.21 6310.993 43851.3 43591.04 16046.8 71449.88 17331.45 12865.27 41103.18 58671.95 27927.93 14197.79 36825.23 213512.1 4186.085 5984.025 27821.92 13974.4 27419.88 19416.71 11520.46 19565.46 5852.255 7879.265 21141.17 18380.99 168.792 50.24438 41824.67 20610.37 26325.45 32825.36 22379.21 1251.908 41830.66 33345.28 42634.52 69671.41 34198.39 48337.83 46691.45 9967.979 52285.53 5979.193 321.2089 92554.67 19063.04 100941.5 69288.98 57989.27 9322.663 18677.7 13299.79 58430.37 14164.65 beta-gentiobiose_2 4437699 3987637 3591077 2616423 2653251 3046832 2803147 9509830 4506547 2771776 1834550 1951035 5291013 3720890 3536930 2719019 2139210 2658988 2053650 3698211 12712480 2788221 2500117 2562602 2122704 1865559 1810991 2260838 2131790 2198065 2088784 5028381 2272003 2037658 2055030 3953203 3886219 3312728 2975308 2788246 2596396 2502834 4673090 2248286 4581274 3840363 3022930 2570544 2570500 1938678 2242048 2311380 5461080 2986656 4524369 3704788 3496551 3697503 2488206 2065203 2238984 2238265 beta-Ketoadipic acid 5088315 4124016 3950716 2703425 2610898 2269799 2493771 4797482 2113666 1678921 1596187 1780149 5462929 3514137 4772115 3458453 3139076 2378325 2321650 1206430 15500700 1166760 981681.4 1108121 1205149 1116717 799820.3 1102201 656237.1 996926.4 700836.9 3118585 1741166 1167881 1052488 2949119 2330888 2149307 1878422 2149227 1119677 1389892 3192109 1207321 2672369 2570560 2276226 1938048 1611262 1613517 1311506 991800 3010218 862369.6 4055051 2114576 2247582 1289589 1463631 1271401 1621475 1087830 beta-N-Methyl-amino-L-alanine 15600.02 13562.07 13762.59 11141.46 9773.326 9713.121 8769.664 14036.33 6870.795 4569.336 4197.125 3702.4 18059.79 15763.33 16497.24 12438.91 10457.53 9922.125 9029.803 6363.363 3613.295 5432.078 5778.446 6921.085 7443.458 5179.94 4882.256 4821.538 4049.268 4646.464 4589.806 16520.81 3944.878 4152.531 4500.334 13755.32 11229.39 10822.62 8394.88 7761.121 7074.096 5983.466 18995.3 6804.335 12227.86 15578.53 9753.093 10233.73 9375.641 6557.568 6163.579 5656.266 15102.04 5947.049 16733.42 9699.985 11431.81 10970.56 9232.117 7463.007 8155.291 5234.187 C12 FAME 1099649 956823.1 831945.3 717322.9 652489.4 622011.3 570626.3 1138423 441469.4 426125.7 397205.8 361461.6 1048244 832746.1 825434.1 720242.5 679608.8 557071.4 575717.4 447118.3 1390542 458496.3 427975.3 496939.4 469703.6 423392.7 415819.5 418211.8 387240.3 379145.5 400372.3 1052006 393776 369884.1 365348.2 906074.7 799648.3 730572 694390 629010.2 533796.1 584767.3 1138003 486751.3 1049492 845665.3 784686.4 716965.7 630415.5 591026.6 533292.7 434996.1 1175768 428786 1126447 864274.3 806667.9 650898.6 650162.6 565161.6 597281 439678 C18 FAME 845556.1 740647.6 655199.5 580785.1 504006 463072.9 391727.5 883281.6 353609.5 341537.1 319571.2 279572.3 820642 651632.3 737039.1 578068.3 538645.4 276463.4 446618.4 339394 144077.1 383086 324150.5 388406.8 367271.7 348016.7 329280.7 339258.8 304539.9 294680.7 305291.6 808599 318017.3 293873.7 296959 722247.2 647200.6 582826.6 558510.8 506703.6 414897.1 452617.2 915363.5 406402.1 900537.5 713957.3 723319.6 593000.1 523658.2 221043.5 418292.5 357153.3 931736.2 337015 773793.4 707760.4 717252.3 508092 517406.2 447780.5 493771.1 294844.5 Cadaverine_1 28505.34 12336.13 20818.66 20074.69 18009.3 22631.62 32155.27 23706.52 18342.46 19183.65 24071.66 19734.74 36344.85 31521.41 16306.2 30988.75 28624.28 28446.43 12840.84 13896.46 37103.18 27489.13 20256.84 35913.75 29124.25 31083.16 16829.42 16051.96 8944.082 17547.17 20159.82 41585.28 34328.75 21353.97 23554.97 21777.46 36182.74 37405.73 20626.36 28071.94 34541.43 38774.6 15539.06 24217.52 14089.8 29670.13 18697.86 23977.18 7047.639 17590.79 14049.1 17646.31 19543.78 12531.43 41842.45 18383.19 18103.08 8011.318 21797.16 16161.15 16073.95 17258.86 Cadaverine_2 72941.34 73041.23 92212.54 74124.22 54439.39 32281.01 35441.61 84574.82 33084.04 27324.65 25517 22520 129683.6 112606.6 85737.83 51275.16 65321.22 59938.75 40896.47 21544.41 199750.1 24542.22 31709 28209.03 27922.41 23729.26 13134.08 30120.94 1894.791 24829.74 9129.426 93264.63 24313.7 24030.69 24029.45 40567.51 41952.99 69359.38 55176.55 34142.08 36438.52 36677.66 239329.3 56865.38 185661.5 147632.8 93621.2 122725.9 98184.38 65762.17 64119.05 57501.04 117023.4 41262.41 197469 102817.1 91323.27 92494.8 135070.8 58400.03 63965.2 34174.75 Citrulline 295101.9 289568.1 350582.4 364239.6 263386.3 178551 175161.4 426845.4 191582.6 175535.6 125310.4 177189.9 544179.9 479989.3 405728.1 312872.6 305018.7 308249.3 197397 115524.2 1224656 394100.4 209724.5 255640.7 245989.2 220593.5 136746.6 237841.8 67754.46 167227 64793.45 865042.4 202090.4 162605.6 174925.3 370276.5 373888.5 452108.1 427601.5 318432.3 239677.8 300326.5 638288.8 255225.7 640748.1 440169.9 439479.1 462730.4 302212.6 260920.4 317525.8 278993.3 510370.3 143342.5 819373.9 459245.8 397280.2 290396.4 465861.2 275003.4 233357.8 177673.9 coniferin 9303.05 13943.64 18573.59 2556.432 5712.045 3407.475 8760.155 25687.03 4640.001 5728.5 10340.62 855.9432 47191.92 12315.94 38793.42 12260 22682.98 1999.958 6115.435 3647.666 98285.72 20759.14 5603.296 47182 23723.21 6505.63 9778.584 12515.96 4575.649 4478.88 8548.98 764.7851 6571.788 2046.779 2681.209 18605 35825.9 15284.91 23889.96 19333.52 19064.63 14913.08 13333.97 11138.76 27998.72 13181.71 12029.12 20511.41 7041.841 5361.226 1049.007 6342.269 15940.57 4017.929 23931.98 9342.606 12833.77 4868.693 7550.491 2251.92 15947.95 80.64458 Cysteamine 15158.4 5703.706 7150.036 11085.62 2612.788 1939.044 1298.199 12101.39 1255.384 5670.091 2512.863 942.0751 43799.44 8052.159 3806.658 3502.82 3028.51 1351.803 4755.449 7646.662 85893.24 2019.493 5932.379 6979.518 1073.667 670.8972 2520.007 6321.694 1993.373 4182.602 267.2503 2814.413 2328.287 7208.304 6912.404 10862.81 13685.03 7821.899 10181.88 10848.11 7851.556 8418.82 43826.43 5314.729 20915.95 26410.16 2459.51 2021.99 5193.463 938.3531 13351.51 3665.21 18357.84 6838.563 3027.56 20553.55 31808.45 15105.08 19412.05 1561.652 3466.364 690.301 Cystine 2347.682 376.638 1706.48 690.8098 1081.925 599.0621 136.8049 783.1337 207.7476 800.0892 1207.224 116.8462 1054.386 3597.453 1382.536 3555.364 2707.094 297.695 475.4305 524.6601 440.9149 5686.444 3077.56 6778.812 4671.023 5313.483 18387.2 5766.312 2608.016 2066.885 2965.619 20566.14 7408.492 2484.978 3299.844 18948.36 13915.84 13773.04 10469.1 11783.25 4032.037 9774.729 30298.42 6964.838 30883.92 1274.896 24026.71 21371.38 12983.53 3684.987 10147.36 6077.244 17575.54 3354.909 17962.6 21182.97 24778.11 4519.536 10849.53 7342.652 15526.63 3329.297 D-(-)-Fructose_1 116749.8 107552.3 146148.4 181255.9 154602.8 63710.54 59191.1 129162.3 84311.57 79705.63 68476.81 59760.75 111819 221273.6 165867.6 183498.5 105973.7 109932.7 78957.48 47530.29 72544.53 99477.06 96709.52 99777.33 104598 90310.17 59093.98 105508.7 32062.1 111006.2 15899.95 233325.2 113485.4 108883.8 112801.2 145904.1 143567 199850.9 172389.9 151376.8 90417.16 184743.8 397277.5 129697.5 398362.2 359462.8 245049 209645.6 295842.9 241709.1 184956.5 153687.2 245259 105344.8 373798.2 306477.6 259893.3 182522.8 228005.9 150669.2 108899.3 128698.1 D-(-)-Fructose_2 48476.97 12940.2 29536.42 25073.37 128074.4 48131.42 128910.4 24420.49 35595.41 45730.68 513924.6 4771.084 22245.5 24975.23 79059.12 23386.03 91437.86 55524.21 43465.48 7788.519 169579.7 2902.516 5069.178 79050.67 30872.03 34513.94 8269.505 3643.14 7023.215 6205.092 16571.31 67461.16 22159.39 18463.18 28637.37 127839.1 311469.4 97843.8 49964.88 18432.79 18042.38 25383.17 3146.186 24138.21 15927.79 270726.9 339.9265 15444.18 2125.475 180385.3 36659.96 77685.51 224532.3 237912.4 70710.74 118843.5 83130.94 859.3698 11491.33 4337.398 44847.31 5575.917 D-(-)-Penicillamine 5037808 4079134 3919106 2703421 2590980 2269799 2493771 4797085 2095441 1699341 1596187 1767518 5462467 3514137 4773121 3458453 3139076 2363973 2295899 1191643 15500700 1160719 975536.8 1108121 1194433 1106973 790965.2 1088353 650148.5 989837.1 695369.4 3091093 1729344 1167881 1052488 2917490 2330888 2149307 602121.6 514692.8 1119677 1389892 3192109 1193320 2630883 2549720 2276226 1920126 1611260 1613517 1311506 977908.3 2947279 849555.3 3997483 2114576 2214588 1255684 1453122 1253655 1602151 1069021 D-(+)-Galactosamine 7674964 6578050 9365617 4808661 6140724 4237106 2261108 10445210 3376056 4939991 2905272 2163884 6578080 8833072 3343792 2965433 6725478 2203374 2232922 8071310 16203620 4734504 5510601 5993514 5515553 2416732 5163935 5712276 1291628 3844865 2772806 13058310 1785943 1835814 2303216 10536130 8294516 2638705 7731908 7260018 4688160 2511794 4855487 2184927 4764327 9381278 7792084 6346474 2695662 4578957 4988049 4415989 10899330 2436919 11614220 8257321 8572178 4695606 3211825 2748448 2098206 4681337 D-(+)-Maltose 670.5775 707.1945 9821.479 4374.698 514.7964 140.8027 1976.718 6205.202 310.3837 297.1365 1663.344 1371.433 2168.757 2511.135 1402.766 4537.938 4819.266 971.8752 353.5644 483.1229 75797.88 3607.92 653.6901 4435.364 730.7352 705.658 354.9817 372.3922 294.4261 374.4832 606.4115 4614.767 34.73125 1003.609 2777.629 4815.608 2753.447 5424.181 187.1136 59200.23 260.0977 209.6377 6360.644 18.2334 11823.48 8095.723 305.0553 13133.6 395.8541 226.3862 1198.271 924.6957 1152.327 407.1852 1587.456 443.464 9680.435 1079.956 1374.896 204.785 2679.104 245.6433 D-Fructose 6-phosphate 189021.2 193788.9 469893.3 496520.6 239135.1 235781.5 88170.59 157417 348111.3 173502 169574.8 257427.2 201902.8 521146.2 203565.4 209140.1 179034 104321 308395.7 71611.7 391179.6 237966.5 202920.3 114958.3 201123.4 208726.3 125632.3 174169.2 150183.6 215688.7 230333.1 437625.1 226789 231035.2 294328.4 244539.2 337880.7 190851 183011.4 276848.6 293482.5 288495.9 269997.9 134846.7 184802.7 492584.9 247734.6 202098 360469.4 69110.57 333749 182537.3 155246.3 149986 95597.54 314241.8 237000.5 220977.4 276866.4 304332.3 290449.6 61179.82 D-Glucose 6-phosphate 95647.59 91755.39 99133.08 97495.25 91147.91 42375.65 38295.22 148290.8 50457.31 52591.19 53328.23 30510.28 129877 131068.2 207109.6 134421.1 86283.66 59085.3 67928.22 26066.73 126397.8 102055.5 75825.21 103345.4 92819.9 100043.8 48591.66 89207.2 34550.89 70419.17 21524.14 238026.5 96866.3 77218.38 85917.49 213354.8 198760.7 189944.3 163454.6 169560.5 85058.18 131866.2 402351.7 142917.9 456401.2 315630 270935.4 234886.1 270636.1 77511.8 124346 125592.1 317747.9 81186.56 406203.5 274375.7 325971.3 145339.5 198956.2 113240.7 166307.4 107294.2 DL-2,3-Diaminopropionic acid 2280284 2018256 1976314 1701520 1515428 1117917 1295581 2373796 1123419 978435.8 1049545 860114.6 2387945 1725247 1955122 1656175 1398964 1153240 1269157 621640.8 13317220 649719.3 556685.4 396112 560277.4 735640.2 391056.2 521224.6 230253.9 563634.3 290274.9 1724358 820427.4 667282 577108.4 733666 972904.3 1012176 609630.6 1039559 616391.3 665719.6 2487343 980817.2 1349602 1239872 1219376 1014515 748691.4 734376.9 929471.6 640031.5 926739.7 433008.4 1610752 1150507 1069253 847160.4 747414.9 525615.5 787283.3 927183.9 DL-2-HYDROXYBUTANOIC ACID 130091.6 218223 28635.48 307760.9 258655.6 43935.09 19695.55 40167.23 38139.22 791655.4 1137.19 6693.719 21784.65 286247.7 95180.41 3153.975 11530.99 129166.1 18568.89 59316.13 103721.7 16922.48 99938.55 780003.3 79175.05 5843.276 193273.8 6765.457 449697.6 6863.773 6916.23 33555.7 9727.966 9224.819 59730.44 36918.21 13900.12 151301.7 2221255 14381.09 8209.769 3453772 23191.95 18091.03 176366.7 292925.6 95677.45 22419.16 11311.1 3305405 104838.2 64556.63 16894.25 12128.67 1613445 1145804 10741.1 100055.2 3603.349 346223.3 121747.9 1215805 DL-beta-Hydroxybutyric acid 54408.21 41136.28 1164637 705933.4 740032 776638.1 751906.4 43207.35 332461.2 11136.59 7268.715 527909.9 48890.95 676175.3 16508.65 25667.22 22455.56 824467 296662.8 9252.44 269840.8 10379.4 409274.3 11247.65 9702.903 7834.461 9417.02 10408.18 7804.041 329101 8093.091 1100877 7592.457 247731.4 187848.7 23214.31 19793.82 27837.43 23482.54 16374.22 410269.5 17634.18 1136004 11036.51 26543.05 463514.8 14457.95 21897.18 503162.7 271618.2 479053.6 188791.4 31268.27 87405.83 29852.22 19986.44 20143.15 378307.3 598063.9 196140.7 3184.83 330090.4 DL-threo-beta-Methylaspartic acid 53412.25 23849.46 42230.43 27745.21 33798.05 21830.72 42829.92 49390.47 31406.54 41900.72 32956.21 27827.73 59456.69 6721.091 81929.94 60578.66 59935.06 16834.12 17605.14 11548.84 176194.5 19273.09 26692.71 37959.31 40291.71 36159.01 30073.81 42151.67 18811.45 23003.43 28968.43 51100.55 62625.75 33022.74 29305.86 58943.29 47562.34 60536.08 62699.98 51280.31 35571.56 34676.87 29747.48 50353.5 35538.05 17813.22 53931.02 49396.73 35335.49 41774.82 30593.78 26401.78 42007.85 21318.9 78871.56 53088.97 53584.71 33209.39 29752.26 27068.91 35279.61 27225.67 Dopa 578591 648943.3 603984.4 581162 408455.8 336820.3 336497.3 772132.2 271775.1 244863.9 328657.1 250250 833090.2 623702.8 684434.6 464926.4 500312.9 338245.3 364873 182811.9 504052.7 42214.59 17205.4 56717.93 50337.03 47094.18 26690.76 34492.71 14201 22491.46 8930.456 122188.5 65447.55 30698.74 36153.67 110056.6 141442.8 77489.36 91612.45 78211.27 33261.78 54630.26 191122.9 66378.16 124178.7 291279.3 217397 91838.29 74985.7 117358.6 56524.41 43497.2 179561.4 46241.94 390857.8 131386.8 157999.8 55397.55 97596.58 90656.41 111074.7 71604.08 Dopamine 9600.168 11992.74 11332.15 8834.636 7479.409 6146.503 7297.055 13670.44 4386.729 4681.864 2786.003 4423.759 12480.09 15056.97 16653.23 13471.96 12026.41 10433.8 6415.974 2570.827 476435.2 2633.073 1383.425 1336.619 3605.837 1918.26 819.0433 1096.583 611.1317 1194.631 229.6785 7826.542 3909.768 820.9484 1109.274 2911.63 3069.937 2263.292 2349.148 3277.064 2624.317 2263.382 4426.686 1557.972 2980.589 5130.502 5698.176 3054.258 2680.029 3956.068 2557.82 1680.891 3747.758 1196.84 12263.82 2730.413 3196.133 2185.367 2861.641 2264.121 3915.276 2463.002 D-Panose 39323.94 35572.18 88780.83 156912.2 32207.24 37734.08 209911.6 14194.86 43953.22 38990.19 25071.14 21313.5 62565.2 66170.81 44514.03 11725.2 56612.59 43041.07 25497.2 14997.2 797506.1 4987.859 10039.33 6600.745 24053.94 15890.73 5963.062 8284.876 28972.34 16020.29 69070.37 37577.09 76240.3 33681.42 16566.8 15247.23 4220.922 13079.62 10624.71 13316.54 20426.82 14281.32 83305.62 18353.71 18502.28 46102.14 69648.62 16002.26 105194.9 80056.18 52515.83 75115.84 26457.69 30461.99 41690.35 38842.15 23862.48 133894.2 111866 51718.77 36384.49 69643.56 D-Ribulose-5-phosphate 71073.1 37432.71 50490.55 109911.8 44529.27 14202.79 26078.39 69525.14 30740.69 8925.715 8637.139 15228.43 46452.91 127160.9 19583.55 38753.27 24876.47 53874.04 15986.22 11147.95 409177.5 29921.45 13936.67 20616.11 22318.57 20284.71 9047.142 11838.38 7437.99 20587.41 13349.71 133311.7 17998.77 16907.03 16233.48 54297.01 47959 51122.73 40804.47 41683.77 24658.53 30683.04 58326.36 19461.68 50345.16 53165.03 41666.57 42159.08 59187.54 11590.09 23617.49 13555.96 61394.23 5616.898 125920.3 32975.25 35476.22 13114.06 28768.94 8948.39 16817.99 16204.15 erythronic acid 119164.5 159095.7 130938.6 178345.2 149860.3 57749.42 54981.32 72133 35449.86 51485.14 54115.14 31848.23 128939.9 203678.5 122311.3 70251.81 81643.16 73519.43 76818.38 26837.99 160446.4 136120.2 111946.7 149740.8 66120.3 51503.5 22342.23 73353.49 34351.4 71807.79 20810.65 164907.6 89691.15 109451.8 65915.33 121188.3 191437.2 147427.6 166188.5 234245.4 97335.16 124906.6 318497 69019.48 229405.8 247611.5 139991.4 89256.86 192359.8 72847.22 69027.97 40876.42 188536 56621.44 208854.5 184995.2 248532.8 93368.69 130175.6 78708.41 85393.34 51818.95 ETHYL 2-HYDROXYVALERATE 149184.8 124391.8 88140.09 78245.05 70779.7 20813.01 30909.74 103615.6 28234.66 30330.46 21315.05 10874.54 86018.59 80738.52 65158.38 29626.02 32166.35 42981.77 26959.09 53742.78 87394.19 38213.48 24503.91 36935.4 43094.77 44260.17 28801.95 43193.2 22475.53 28985.15 17622.22 126135.9 47809.78 13135.31 19679.86 98066.49 89889.85 46247.89 47677.61 70577.27 52150.55 46239.36 105135.5 30297.96 132704 69571.62 73630.27 40939.1 34689.88 35086.95 36434.67 20577.4 132840.3 40988 102545.7 67266.28 89078.02 69610.99 37688.31 48382.31 35860.33 25679.51 Fructose_1 124272.8 136216.6 121798.8 137745.1 109265.6 66413.16 79007.38 118520 75767.38 65499.96 41756.4 44277.35 121826.1 162175.8 152429.5 123904.5 98367.88 88443.85 71035.48 49641.39 172575.6 105039 102187.2 124854.5 105514.8 102153.3 74015.3 108717.3 55367.27 97712.05 38915.75 192778.9 140951.6 95268.55 106431.5 171352.6 160385.8 184002.8 197079.2 167988.1 85328.5 218627.3 278631.9 108513.2 292841.1 261313.5 177108.4 167223.5 200769.9 182557.7 117058.6 107508 215216.3 66221.2 333001.6 270390 211176.5 120384.4 129825.5 105852.7 114270.6 96009.12 Fructose 6-phosphate_1 347624.4 139685.4 274839.1 282922.2 167120.9 46709.41 89069.13 226656.6 49956.07 32441.67 30042.46 41291.25 258759 225881 248192.3 301147.5 89913.56 50161.4 124993.9 32259.27 1416.583 14015.74 17859.73 23794.16 6075.252 9416.233 4122.836 12388.91 2787.137 12773.88 1136.974 27680.64 5545.143 17696.23 4945.646 14521.44 30551.48 34387.99 27343.96 21683.53 11521.7 37026.43 152464.3 27311.74 95235.46 221203.8 40770.41 44838.55 81913.13 15322.82 84741.73 34231 116312.1 18293.85 79940.21 70760.79 134871.9 32394.47 69846.06 26354.08 29562.19 24216.15 Fructose 6-phosphate_2 2029332 1036630 1373962 1438656 1015394 404366.9 670396.4 1424089 481867.3 358561.8 326812.9 413097.9 1408961 1257269 1448021 1546562 706481.6 423030.8 791564.3 313799.7 76824.14 152615.8 181674.4 202244.3 82477.12 120140.6 59043.35 165195 41313.11 138754.5 26174.2 268924.1 109330.3 207651 72722.08 146917.8 259226.7 321071.2 244985.1 243725.4 137192.7 341708 901680.8 242714.2 763806.3 1191278 310892.8 359660.2 573444.9 220492.8 603454.9 317444.2 841093.3 197076.1 719582.7 630519.6 805056.8 305369 467161.7 247621.3 287774 249431 Fructose_2 270677.6 217363.3 196206.2 176181.3 137760.7 92412.67 125312.9 123709.7 80824.83 78805.86 68720.49 59226.26 259319.7 157920.5 290018.6 217875.5 175628.4 84965.59 102315.8 62582.75 7154837 121507.2 41823.34 100514.6 53183.01 75160.83 47634.92 50814.64 38752 22511.92 13096.69 127137.2 76189.16 39493.31 47098.99 146599.2 77334.1 91712.12 73480.13 56644.6 21933.1 90758.43 150060.7 66043.98 143665 94644.03 77952.34 78710.09 62416.08 69619.28 50392.45 28214.25 213621.6 40390.92 253735.6 155513.9 168840.4 109771.9 76668.77 51237.16 112843.7 42685.04 Fumaric acid 221497 178985.6 150651.5 133090.2 115767.6 73136.96 67539.52 146011.6 47940.5 77878.85 50847.22 28295.9 201656.7 126882.8 192062.7 121242.8 77573.86 66562.88 71545.7 32797.21 9006.366 49025.87 66480.91 86394.31 57804.11 34526.02 26244.13 43767.47 18151.63 47799.41 12026.23 163366.4 79925.95 45638.52 36557.2 111854 130098.9 124285.8 124182.6 139612.9 49162.89 114822.5 206605.4 51903.78 131053.8 164057.5 59479.18 68906.31 61105.84 34689.36 60371.33 43921.45 107094.8 22598.86 106734.9 141740.3 118587.7 52353.38 44363.88 36334.2 36656.49 30799.5 GABA_1 44039.21 53479.91 32453.53 27579.17 26067.01 19769.69 20569.85 52740.38 13401.47 15887.46 13802.55 7717.638 81779.88 46023.61 118970.2 48410.46 27622.66 18884.51 16477.4 8192.123 69982.56 13088.37 4733.726 18335.89 9106.381 1655.889 2986.772 12843.11 754.6351 947.011 1122.956 4917.873 10313.29 1383.207 881.7336 29873.29 24829.94 2870.264 10417.41 3780.344 6588.798 13699.05 10935.31 1806.607 6832.821 15982.82 3867.937 10869.31 10723.9 4807.833 1771.28 945.7767 17845.8 736.4678 94447.34 20790.52 17634.48 7856.085 14369.69 7175.88 3116.27 1244.212 GABA_2 36730.47 34942.32 27268 20247.79 13212.03 18715.88 19965.78 36327.54 8419.804 11113.37 7197.885 6543.434 35922.98 34965.27 31993.69 25105.26 23463.12 17783.73 19579.23 15010.05 1683.404 18319.82 14212.56 38675.68 25952.78 15263.98 14825.33 14561.68 15152.68 8208.341 14182.57 54246.7 12447.08 12048.08 13216.47 52577.02 34991.92 40627.96 36102.76 23647.07 21487.61 55046.45 32112.04 16326.64 39975.91 38254.39 24269.15 22698.52 15292.38 31530.41 8941.411 11113.14 28882.78 10030.58 77099.09 39510.8 18423.65 13271.73 15467.05 13794.2 15870.9 12597.45 galactinol_1 147810.5 162268.1 53237.38 20206.88 108590.3 36371.87 53834.01 40156.7 28555.18 48670.92 62035.6 12242.2 60036.26 189750.9 185146.1 117304.1 103224.8 107327 37994.29 10656.69 550685.6 17501.24 2560.464 2254.655 18477.25 37667.41 10076.24 3826.485 12622.31 1315.566 7418.385 22310.7 3284.031 4946.1 5935.596 99595.95 4317.217 19225.41 7533.813 6583.471 585.382 7554.242 368439.4 63226.84 323798.8 258632 201649 155782.1 170861.4 108221.9 107289.9 87734.26 227526 50241.34 333663 192790.5 205946.8 133143.7 135261.7 111974.7 101780.7 94673.67 galactinol_2 1395.887 1255.771 8451.117 2333.362 1536.055 1453.611 1055.184 1558.908 1628.475 1115.314 1034.372 933.7426 2740.379 3211.981 3421.493 1639.618 3538.302 594.3512 1843.383 848.8109 226591.4 2192.734 3839.764 8581.255 4268.646 2456.746 2179.228 1398.291 755.6098 1390.411 3264.404 22092.19 2050.963 5603.023 4081.437 11809.13 3653.535 209.9974 5673.565 8829.797 1987.969 4868.902 11504.1 3229.94 8161.634 8495.191 2702.337 5128.818 7809.102 6619.229 2941.545 1438.997 7732.979 1425.06 8377.938 6797.377 2654.253 2934.738 10788.53 3907.263 2041.616 687.0273 galactonic acid 51611.11 44158.6 84419.64 45802.33 79088.78 26019.22 11778.87 66051.95 35028.54 8763.982 6727.233 7898.473 118734.2 108235.7 13501.65 9460.822 8303.424 24642.34 15680.62 21294.02 32593.34 12139.98 13989.02 15233.26 9580.759 11366.91 7559.494 8460.93 2644.187 32631.53 3044.182 29799.39 23449.52 12351.73 9973.893 15276.65 12571.66 21858.03 21779.34 23611.2 11444.49 21659.15 28981.25 10301.08 22826.5 23085.28 31749.97 18724.2 14799.88 26225.27 16900.09 13688.04 12077.89 8175.989 10022.75 21076.71 53781.48 9956.223 15294.33 11688.86 16138.02 9928.584 Galactose 1903164 3041122 4409973 1416924 1419006 2376969 1331369 3708250 951762.1 1602288 694961.9 949352.3 4520395 1571808 1947656 2181667 1975500 2459451 2190113 1114362 4489941 783164.9 1188984 1557948 1787164 1372063 1150028 1173183 758519.5 1211660 496288.9 3520374 1541584 1151517 1638107 1993477 1457043 1537423 1667885 1521935 1236915 1720894 5473004 2219025 4140892 3774404 1677849 2559724 2659210 3631370 2683362 1901021 4015730 1928610 4178628 3214026 3372136 3337831 2746033 2597673 992665.4 1964382 galactose-6-phosphate 14284.59 4902.579 5575.566 4915.615 2798.169 2460.088 5703.699 4253.855 1840.134 1368.928 1345.437 695.7986 5185.68 6317.701 4465.094 7285.546 2735.35 2425.531 4118.536 448.0199 2466300 11067.08 1719.59 1598.226 1278.157 435.4773 366.8422 84.30157 361.9476 666.5908 1705.319 2009.106 1911.424 1197.4 211.3568 1284.374 3000.628 1079.97 2136.253 2367.049 631.434 3978.092 4383.903 1234.007 1411.945 3079.431 2510.954 623.1131 2429.478 1481.283 881.25 386.7711 4952.727 5464.471 9566.822 1790.38 2296.8 4600.857 1325.055 1232.807 3178.677 1813.276 Gentiobiose 8320.04 8503.945 16547.74 3212.228 7472.821 5539.384 6618.645 7591.29 6700.428 5453.962 4447.782 4035.211 14039.65 16807.55 25055.7 10279.28 8105.591 9254.212 7448.997 2413.31 190600.8 913.2678 2338.45 1682.313 7088.728 6662.28 4536.492 1582.27 3866.78 1360.938 3021.855 29270.09 785.0599 2627.558 7222.966 18634.43 5834.882 3613.726 1645.458 3544.214 1251.043 2786.775 36795.23 15502.77 22788.61 35486.7 15461.58 12212.99 26041.93 12582.84 15775.61 9777.15 16376.05 9469.453 24832.37 22425.66 21927.17 20062.09 30266.16 16000.39 10261.48 5681.896 Glucono-1,5-lactone_1 869452.3 753776.8 698081.9 954926.2 904877.6 606442.1 628969.9 961003.3 518439.5 561949.3 500170.4 569798.1 1110500 1147447 1056676 740930.3 577853.1 724805.9 606067.5 307892 88144.58 106101.7 173604.5 178910.3 243507.8 103736 123945.7 102839.4 43465.62 189717.5 39480.73 409668.4 96058.42 220347.4 205626.1 210750.1 447497.1 116848.8 79513.15 53856.69 143556.7 224666.8 616147.6 194513 895905.4 359588.6 1902626 1315694 302602.3 474680.9 341227.7 155797.4 328929.6 115040.6 2704097 1850975 291396.1 311364.2 306407.5 278315.7 1238440 173277.6 Glucono-1,5-lactone_2 255751.1 224896.2 286434.5 289778.2 281236.1 124482.7 208015.9 249731.1 102574.5 161201.5 67676.02 98960.23 233576.1 373993.7 288471.7 202314.5 135500.8 187960.2 171396.4 53665.02 3135650 38370.1 13264.84 25198.15 43755.36 14571.73 12470.32 13860.16 8480.49 8142.356 1670.323 45641.59 75339.34 17459.59 5917.659 47272.2 22229.91 33805.76 26303.98 91446.79 6877.997 42041.13 61029.83 66157.92 288066.9 60390.52 330109.3 143622.5 39519.59 31276.62 22545.5 13420.67 125498.2 14761.44 302469.1 107705.2 95397.73 22221.74 28261.91 24870.89 58385.7 15669.36 glucosaminic acid 72853.06 89162.33 381140.3 135256.4 112183.8 80276.53 132116.3 79186.62 98675.69 830330.4 18560.73 253945.8 122912.5 191848.3 24295.25 48973.33 107427.1 105038.4 70623.26 18958.45 5827795 318231.7 104251.6 68056.24 69428.36 26185.3 48443.21 34335.83 19536.43 134898.2 38866.55 271558.1 25579.93 81868.74 127478 81843.63 67026.39 35019.14 45059.5 38269.37 112893.2 35872.41 476004.4 451295.7 1668120 208031.8 1796773 910744.3 170567.1 295284.1 262409.5 94848.05 114097.5 68204.78 1858826 617545 73668.58 318091.1 242243.1 148436.2 33532.11 122272.9 Glucose 7675173 9545316 9365892 7819994 4450647 6012156 5458464 10445210 5441049 3303319 5114707 4752845 10242210 8833072 10251830 7330815 6725478 5770564 2232922 8071310 16203760 4734504 5510601 5993514 5515553 3791263 5163949 5712276 5466236 3844865 2762173 13059000 4309344 4900307 3746657 10536130 8295386 7929921 7731908 7260945 4614602 4126038 20506060 4784388 10041940 9381278 7833501 6346474 6218403 5117382 2342285 2811496 10899330 4697840 11614220 6397417 8572178 6883097 5655193 4909585 5513554 4411236 Glucuronate 45811.17 46190.91 24160.51 48833.1 48343.3 38488.18 8702.306 32832.62 5639.671 3341.215 3016.577 3816.294 35177.75 40013.69 8547.858 5767.383 3347.183 10099.48 6361.3 11470.74 9992.631 3101.872 4881.109 1844.813 1500.604 3317.477 1647.7 3065.863 2382.621 3642.977 812.6404 9458.927 5143.583 4650.342 5170.248 5176.356 8468.62 4854.73 3782.521 6606.618 2440.037 6075 15141.43 5862.46 24911 25604.08 25581.57 9898.941 17018.99 6994.245 10996.68 4065.309 26847.65 4767.154 4572.544 14367.06 19949 13908.87 10403.64 8244.893 7345.49 17407.13 Glutamic acid 4138876 3067915 3137593 2065492 1981435 1603247 2058876 3689560 1553576 1269178 1041055 1166600 4942603 2591889 4032088 2845267 2628562 1785551 1828639 738142.5 13563820 869637.6 801341 863271.3 924931.7 861547.1 598630.7 870017.8 415655.2 821334.5 387147.7 2752670 1448774 880350.4 811514.5 2843341 1839662 1882314 1622010 1906515 907929.1 1051629 3164670 1114702 2556028 2401510 1965902 1915289 1402270 1334930 1191000 797464.3 2716194 673853.7 3573595 1899727 2113416 1077017 1305239 1050172 1420814 868602 Glutamine_1 14077.05 567.9487 14815.91 5612.152 7375.746 6660.816 3683.971 17375.93 1695.864 1049.645 7151.858 1008.384 19725.81 12981.63 3782.698 15407.87 7310.248 9521.349 5117.942 4081.326 47272.02 7575.532 2560.915 1005.171 1469.897 6767.979 4465.924 3101.643 2799.894 606.244 1302.963 32146.04 1026.736 1123.524 799.4752 34563.23 7160.208 5890.911 2482.242 747.0044 14454.53 56.73579 47107.53 3188.758 19714.98 17970.74 19758.29 9871.268 404.8217 4206.948 1847.089 246.564 20660.44 2715.25 21414.67 4666.453 22685.43 1301.725 4572.191 5479.568 10961.25 349.2714 Glutamine_2 1629976 1131512 1798889 1115958 1198029 669478.3 1114932 1613532 867948.5 542735.4 548140.8 633679.4 1881243 1705117 2091178 1350542 1196790 804186.1 940683.8 353176.9 10267870 752844.9 982547.4 872695.1 939427.8 777357.3 631938.6 846045.5 480133.2 703550.9 646996.3 3479537 1074431 852890.1 843212.4 2300390 1577297 1361692 1354341 1061478 1341804 1061283 3245321 1184165 2568807 2227335 1867268 1424117 1513958 1385505 1241519 1107057 1701263 801750.9 2706713 1614706 1560566 1387886 1331615 938171.8 1314482 861971.8 Glycerol 8056542 4442679 6663465 3342406 3962537 2397282 4141955 6011780 2190396 2186411 1620789 1621015 5493238 3774279 4889541 5196546 2138011 2813947 3684077 1818347 4572349 2066342 1173735 1627295 2662588 1800724 991678.3 1224340 867993.3 1102084 3482176 6576107 3655140 1145583 1634210 2753915 1833125 2706708 2432094 2745040 1484805 1637722 4500604 1555540 3325097 2491178 4190290 2705606 2707719 2619242 1960679 937415.3 7392533 1798984 10161310 2777148 3204992 3106007 2567419 2057334 3506825 2279406 glycerol-3-galactoside 13065.64 8716.214 34353.82 6622.632 5140.311 6404.28 540.2205 11867.77 9516.537 5941.012 4861.97 2377.46 34131.8 11498.51 5965.674 10211.85 3500.452 2498.316 5023.155 1319.521 14593.4 10886.79 10342.2 13415 9637.413 6907.019 6715.481 7504.668 5047.572 3939.907 4944.116 39523.52 9975.601 6863.732 6078.976 19861.42 16852.86 11732.09 13704.53 17033.66 8579.099 13975.52 19072.83 6821.461 16333.97 18972.87 5525.502 16559.11 15355.37 835.1253 7971.24 7550.634 15105.61 4018.328 7245.634 21278.12 9776.118 7810.272 9865.122 7504.426 14880.18 1028.112 Glycine 4377583 4074501 4830857 4996836 4169417 3102812 3389703 3783621 2551670 2433914 2652311 2490941 4807972 5360157 5909173 4113531 3414163 3421357 3135677 1399068 29595650 1800269 2192312 2143705 2232821 2540244 1600261 2373635 1287974 2406342 1813252 5299204 3521931 2659357 2304339 5150205 3512091 3712338 2974041 3421438 2690752 2597585 8768510 3292242 6353177 7119358 5303126 4313294 4888172 4342180 4120032 3023207 6295631 2775190 8491807 5153180 6059101 4482282 4233993 3825815 4246818 3398866 Glycolic acid_1 2632890 2151854 1881192 1704615 1427408 1349590 1228433 2699553 744934.1 528558.3 446028.6 502537.4 2266265 1907805 1697459 1391260 1341506 1231140 1223489 694329.3 2999012 952834.2 816164.4 834998.1 719995.4 483757.9 462169.3 492193.7 492298.3 508225.1 441890.9 2566076 555325.8 476095.5 591240.8 1973246 1842527 1465847 1385082 1282813 1200357 1230236 2726563 714082.5 2315307 1959950 1658300 1456629 1356763 1303274 1168709 791248.9 2814429 996529.1 2535096 1910468 1827669 1489041 1395037 1250580 1191081 824225.1 Glycolic acid_2 45872.66 39475.66 32205.68 34670.86 26062.05 20310.21 23170.42 26055.37 7618.442 4921.117 4024.811 5882.56 48637.37 36525.57 47147.62 30325.71 27144.59 21827.38 20197.19 8203.709 267896.3 19314.41 14594.3 10368.67 7377.539 4430.242 4046.9 3778.645 4265.131 5305.18 2841.405 29864.96 5055.142 5689.247 5631.324 37021.2 24418 29334.79 26413.4 19576.47 16332.22 13765.59 31533.93 8399.065 46293.55 38226.54 36026.55 29494.01 26295.39 20454.05 17622.99 13557.68 45783.09 17217.18 50754.8 42316.93 33727.58 31591.74 29920.53 19806.3 26532.64 16071.11 Glycolic acid_3 52562.09 60266.93 67013.98 42700.12 43708.43 37748.71 40822.73 63814.79 30177.24 28280.33 24835.76 27993.46 24686.88 51811.94 57768.13 59314.12 51120.73 55700.47 36136.2 18647.82 62427.89 36326.34 20186.47 33002.16 22233.41 19527.5 14428.56 20036.03 10793.92 17609.15 8913.583 45663.78 23753.26 19330.07 15824.14 31757.37 31423.95 32532.52 9770.526 35037.05 31097.91 32595.4 59433.32 24827.79 43445.18 33870.68 33571.99 35173.69 37015.17 34982.84 25440.21 17406.29 43077.18 31420.57 29421.61 24831.95 38810.34 37683.56 32126.94 30087.52 33221.07 24325.93 Glycylglycine_1 128254.2 141490.7 190272.3 159884.1 124547.7 62385.18 99203.29 149303.4 87802.23 61374.23 45976.39 43449.02 234740.6 258872.5 207861.5 133934.6 134009 155548.4 102200.3 46358.56 833993.9 83180.19 85190.63 71441.33 83554.42 63660.36 28611.75 75827.5 15434.14 69947.58 27720.63 266038.5 64943.64 66383.3 74536.56 112554.5 140542.4 196464.1 148889.2 75878.37 92915.16 108879.1 716402.4 195393.2 586323.4 474186.7 304560 384413.6 313437.6 245502.8 214590.3 223519.7 315378.3 160669.3 643751.8 330296.2 293347.9 294073 460297.4 208198.3 183115.3 124874.1 Glycylglycine_2 646.4194 860.5856 386.4299 555.5901 715.0332 540.4568 369.3429 2624.484 88.89178 749.3975 259.749 193.7148 953.926 775.5695 733.7524 1019.921 702.5214 458.6603 311.4449 171.777 504540 713.4702 354.2048 636.2083 1167.098 122.2264 319.5667 117.8498 98.4801 34.7158 138.6675 1981.28 89.19981 61.57598 99.13621 259.4408 512.8416 353.558 370.7305 82.20805 64.75977 341.4813 586.2686 132.8717 329.899 716.8365 135.8086 131.4882 88.90283 1508.899 103.1513 238.9927 1993.519 116.6227 5634.155 319.4009 236.1026 216.8794 238.0475 123.5814 220.9136 383.6623 Glycylglycine_3 30533.34 32772.31 26926.86 48244.17 36974.26 21967.47 27113.12 24490.9 21450.82 18794.12 10311.88 11628.66 14653.22 55834.18 61931.97 46652.68 28845.42 28565.35 19635.11 13474.6 196335.9 22955.59 22900.05 30494.87 19591.17 15628.59 20449.95 14516.85 14279.68 16907.96 14196.96 39533.13 25399.13 18817.64 14759.68 23237.94 17890.29 32420.17 61814.19 30379.63 14847.44 105680.1 65824.39 28871.81 52376.82 51678.36 41706.7 49296.45 37007.4 87204.48 24631.94 31883.88 17853.46 12185.05 129060.1 61444.86 26706.08 19624.5 29629.39 25795.52 26233.57 26075.83 Guanosine 98386.79 86410.94 48326.53 54999.06 17537.26 49032.69 15090.11 113163.3 51160.12 32885.91 15764.56 8091.684 132779.7 108223.7 41994.86 29480.19 76885.98 45933.88 15692.74 20109.85 139017.3 6482.831 7748.477 5255.636 7656.117 6703.33 2680.209 7883.926 4353.817 14972.62 1130.925 29616.79 33597.3 5796.668 7258.234 24945.01 13164.1 17950.91 29374.6 8896.887 9887.722 7208.997 103432.1 38471.19 124677.5 49482.91 303252.8 209134.8 14808.63 94297.47 21556.29 26136.57 82019.66 53621.38 350164.6 229154.6 68474.67 45993.54 20631.75 72418.36 84085.1 13917.65 Harmaline_1 18722.86 19828.61 11161.21 503.6542 1863.988 10793.49 2538.997 35612.9 14096.95 19064.28 8727.501 1718.431 35396.84 13010.16 8932.374 8338.49 28631.82 17143.36 5512.306 7064.615 5630.295 64.59546 24.43601 10.71782 160.2336 33.28745 31.66941 28.70078 3.517651 10.5408 18.48447 16.26714 51.29292 9.834888 128.6466 41.45537 9.822583 46.45034 48.12463 21.04849 19.87517 57.72988 4067.669 1426.08 4525.443 4070.027 1784.058 13383.11 2253.243 12949.69 2630.903 1709.486 4571.723 5794.801 23223.52 1412.93 4469.154 16598.33 3992.773 12090.44 7997.174 984.5585 Harmaline_2 29126.37 36037.77 36653.18 17210.74 14883.18 10219.98 18951.37 22378.94 10844.98 18616.78 10580.83 8715.727 37026.73 50422.52 74579.11 30434.75 27797.24 25975.28 24319.62 5805.636 138.8915 10.35879 16.50449 28.93535 41.99102 34.07265 26.22051 93.23623 13.87051 31.20986 47.81333 26.95557 40.50175 37.93789 141.5546 101.724 113.732 25.9353 6.462695 32.38672 47.00332 39.4 2331.174 694.6797 1431.516 2596.284 1798.202 1197.326 851.1234 846.9567 902.8906 928.3203 957.22 391.326 1233.38 1468.937 1799.462 714.459 902.4626 1171.941 1001.584 282.9944 HEXADECANOL 40917.1 41748.32 34997.57 33121.75 36232.62 34049.04 35335.12 43174.27 36363.59 37776.83 39004.57 29915.05 39710.97 32394.6 37943.14 34150.4 38336.96 35414.08 34728.85 35128.83 29314.18 19969.44 34356.04 38805.04 38473.63 39115.6 37819.11 37279.93 32801.7 33551.37 35709.63 41957.66 34861.96 34966.52 31746.77 36231.54 34451.41 36700.12 25327.05 37719.22 35615.66 39990.71 38823.04 38926.29 21744.67 21201.32 38418 38908.84 38038.82 36176.54 33958.18 36829.73 39802.97 34686.37 41544.27 39438.57 35600.57 39124.52 35171.31 36310.52 36914.24 32304.85 hexaric acid 1535208 1584641 1482072 1679738 1564441 934514.1 1044532 1794913 934645.5 1250062 1274312 790951.7 1892496 2131823 2226862 2048785 1172133 1422826 1118815 635698.5 1273982 177085.3 121001.1 85466.6 170633 163641.8 102759.5 94528.56 83138.65 77325.09 41638.61 275240.8 180209.3 180441.2 117610.3 243166 212250.8 168667.8 248485.4 180246.2 71769.84 255341.7 372088.3 190887.3 418823.9 236924.1 452215.5 334109.2 249153.9 197125 102959 73266.55 688877.6 92796.27 676074.9 389719.3 332921.4 136691.1 163137.2 155691.2 244436.2 136347.7 hexose-6-phosphate 1207227 642958.3 899249.2 931349.4 653085.3 276088.1 416749.4 884123.4 342738.3 221262.4 219038.8 289327.9 894885.8 811061.3 954460.9 962322.8 426674.8 343651.7 497198.1 195756.1 18427.56 71450.42 99051.34 103963.2 37392.34 57814.89 24567.41 67932.36 16973.12 68659.63 6347.91 110404.9 35643.75 102038.1 29119.78 54709.51 126268.3 157912.4 110814.7 108533 65211.5 163233.2 511454.3 127362.6 365036.3 634808.8 182251.6 205521 335726.9 101815.3 339334.2 180484 422073 109805.7 310042.6 287020.7 417069.1 158906.9 283829.3 138077 147788.6 142185.4 Histamine 9772.798 20097.35 11837.28 10697.91 13097.18 13512.32 14433.82 11554.22 6190.949 2734.74 5067.76 11264.77 9759.809 7645.728 35238.45 16359.52 29309.02 12681.05 11983.49 3112.708 873239.1 5068.78 424.5176 1155.17 2606.282 3058.099 1379.803 445.7242 2786.092 25.08379 1230.345 16017.32 542.1241 47.57918 515.7525 8146.603 558.9394 2156.801 616.8508 338.7853 1007.258 845.5749 8534.361 1865.092 4606.017 2119.213 15283.77 7220.816 4124.326 3246.665 1171.072 1348.242 20913.59 304.7629 25330.26 5458.068 5502.155 487.3091 6020.24 8755.555 12748.27 5671.623 Histidine_1 1062563 676947.1 1237105 1468354 760564.1 891707.8 1557909 962214.1 542224.3 510877.3 805961.7 511345.1 947928 1319728 1199855 1026282 1043199 630977.1 710911.1 115340.4 7774164 350193.1 279369 282504.6 303439 271287.1 234681.8 268255.4 219735 170877.4 180731.1 857807.6 459153 183454.7 331388.6 477094.4 412752.7 358406.1 339520.4 355592.9 368407.6 347249.3 762594.3 576215.3 826051.3 1096948 1902626 1270618 930895.6 1336655 872166.3 577551.1 916047 419948.5 2538646 1607062 297309.7 1101962 776401.6 815261.9 1208559 490213.1 Histidine_2 1019857 923012.8 677889.3 830616 1066041 677823.8 938537.5 2094567 456366.8 336371.9 241977.7 441096.6 782401.9 924504.6 597350.6 1077218 501153.9 717259 687781.6 552093.3 356725.3 445099 374673.3 703083.3 647645.9 741773.7 377558 500140.2 291227.5 537929.8 253912.2 1460957 548915.1 414134.3 568719.1 1127185 1098445 752253.4 753873.4 875973.9 596562.8 791215.8 3314990 635028.9 1673249 1036212 1955848 1232444 1116289 1362333 964463.1 1040010 2815177 782140.6 2988438 1564888 1476284 708436.5 1238538 890359.9 1097640 1517345 Homocysteine 10916.33 10814.07 33551.8 26870.3 24812.31 16175.94 9918.149 12814.38 14146.28 2471.898 2019.243 7886.005 18112.88 44864.32 22033.99 11233.48 6613.894 18890.72 7917.393 2235.108 38191.93 3232.2 3356.406 3832.375 2049.889 910.7329 895.9324 1598.528 276.3291 2830.346 317.3323 17379.66 1418.896 3742.103 3213.087 4586.654 2653.348 2821.339 2158.48 1832.561 2123.184 2472.508 21830.57 801.355 3800.295 11290.31 2974.02 2780.845 11071.36 2357.42 3339.994 6151.656 4247.88 2769.785 19469.41 3124.919 2367.244 5973.23 19841.37 5471.154 1825.767 3719.497 Hydroxylamine 205100 185346.5 409419.8 351817.1 252186.4 264664.2 406463.6 164273 192874.3 85802.71 90304.59 126056.3 237337.5 479621.1 499749.3 159455.9 132398.4 577584.5 408996 61254.81 695497.9 61368.47 121875.1 73409.4 77820.63 75446.02 69860.69 76293.7 79436.36 137315.5 81941.71 288939.6 82136.76 112738.3 150013.4 178292.8 165021.1 101234 112599.2 126267.3 265207.1 197568.4 317860.9 76333.83 153628.3 493819.4 183052.6 98548.3 230293.9 314325 407958.4 107251.1 163697.5 187421.9 223642.6 180206.2 197122.6 328258.7 240903.9 400480 159451.4 141913.6 Hydroxyproline 307859.7 365562.3 216024.6 195088.3 128230.4 88596.42 149503.3 283255.8 93283.55 94322.16 49834.14 53114.58 776874.6 404705.4 368406.3 99488.55 143572.9 74193.92 88134.8 51067.65 171092.8 977534.1 646412 727188.3 1112982 765671.5 237339.8 1169302 616833.8 562831.6 894016.8 1108799 1109930 652274.8 471571.1 1095189 499821.5 614124.6 586276.6 1179975 451144.8 850677.7 1430713 325135.8 519881.9 804085.1 169551.8 319442.4 470414.6 183638 145500.8 192509.1 865343.4 179672.7 1099387 800032.2 796900.8 834636.6 381166.3 124397.7 376595.3 199844.9 Hypotaurine 163.393 466.7378 787.8474 66.90222 696.2357 33.24468 51.73374 60.76289 121.7958 138.744 11.12676 146.5143 107.124 331.2659 104.5367 61.5937 123.2296 395.3177 224.6264 27.14038 67122.28 12.55989 201.0948 50.23503 33.05134 18.63086 20.13652 25.93574 3.853125 258.0055 1.942358 275.0759 121.4692 122.4495 104.4082 286.184 118.0305 159.5221 265.0518 422.1183 40.98914 360.7522 286.1426 545.8039 1197.922 396.6006 161.9898 158.9328 766.3203 851.2305 973.2091 521.072 88.44698 479.1451 397.839 107.1439 427.2722 111.6769 970.8937 381.8397 62.34853 134.654 Hypoxanthine 15283.74 11764.09 11228.83 13195.98 6949.654 7359.268 9741.242 12843.59 4263.915 2752.356 2198.851 3123.275 21357.07 18648.1 17538.96 10698.13 6204.104 7157.775 6688.219 4020.194 54192.11 3702.943 2380.843 4041.048 4540.264 5073.603 4544.341 3062.823 2646.579 2309.604 4420.49 15773.23 3358.595 2160.47 4654.318 11452.69 7934.313 6163.036 5477.79 4625.739 2879.997 5717.618 14138.81 10282.36 20862.08 11797.6 22850.91 19193.28 6212.845 25286.58 5171.385 3162.257 22208.88 2986.752 55156.35 21694.32 15182.48 5264.79 7327.488 7583.787 13255.64 5366.79 Iminodiacetate 424065.4 305026.7 407236.9 352737.4 269281.3 174934 159838.8 281546.3 206233 235625.7 118064.7 150730 364378.5 345113.1 380567.5 215846.9 225489 266432.8 211866.5 118766.8 552906.3 33042.46 40467.64 44467.23 47595.15 29792.54 35661.24 54550.25 30325.01 28136.83 12646.2 77588.36 41898.63 36105.34 48811.23 50549.09 38166.76 61899.57 29189.7 58830.22 24320.88 111642.9 73709.41 71695.45 97487.75 86556.27 90999.44 94509.22 76144.41 129142.2 72099.2 38377.14 83220.64 39618.22 152917.4 121747 57651.32 69483.09 65470.08 44160.38 69793.59 57546.83 Indoleacetic acid 6741845 6715242 4171145 5159353 2368665 1833819 713581.4 3830906 2130655 2015868 2685567 1642628 8289680 5697538 2503746 4070302 1506651 537984.9 2755955 957077.4 5990923 810265.8 1644112 1229138 1318615 382533.1 1150034 1919907 915677.1 1446494 317574.3 2220252 2663220 1531634 827932.6 2802094 2666764 2409772 2982744 2859670 2152031 1669018 3213401 3919441 4900920 5473350 1796757 3154735 2167317 231475.6 3943020 1580671 4049927 1393960 869827.4 3175100 4177067 2360858 2533045 2363988 789073.7 468275.1 Inosine_1 708289.2 648339.7 633943.8 576402.5 392190.7 347073.6 341803.8 583913.4 418453.2 209048.5 199637.4 241098 780790.1 735988.8 878742.9 592229.8 555437.8 476889.2 360906.5 203219.8 1258860 159983.8 159651 132073.9 174928.5 209654 231746.9 182522.8 100441.3 183432.9 57643.66 955030.4 398520.3 107291.2 408443.2 377803.9 265458.8 317187.8 304103.1 195575 179884.6 174186 895526.4 629876.6 1341224 441490 1188264 1323794 274408.6 920004.7 210374.3 241673.1 801499.4 228649.6 2110747 966601.6 470681.6 249395.3 241394.6 369521.1 376319.5 264123.7 Inosine_2 11201.77 12543.25 16628.42 21550.12 6134.441 4823.761 4523.864 10105.31 5051.191 4444.031 1775.561 2835.438 26049.69 28030.99 16380.91 11479.47 10028.83 9367.041 11346.42 3360.467 35548.96 2865.188 2964.02 2879.659 5173.431 4641.236 2380.594 4266.306 2039.331 3245.424 249.9934 7473.744 6188.57 3716.68 3517.439 3967.185 4418.115 5723.709 9470.719 5590.708 2981 5201.043 25425.95 12086.55 27458.68 22765.71 25090.99 25015.22 12068.05 10048.02 9825.583 7199.242 26993.21 9753.959 38651.71 23241.37 19149.78 10583.63 10668.96 10702.05 15491.34 3749.957 inositol_1 547048.2 400099.1 339311.3 512519.7 324663.9 258687.2 339289.6 554743.6 55110.87 186654.6 294235.1 269474.8 403379.8 477567.2 265909.5 560175.5 290534.9 571714.9 186226.7 250429.8 1439301 29433.68 17836.78 34101.75 35042.59 50179.36 17681.79 37826.99 75004.46 27068.47 72012.63 53906.76 19287.53 40575.43 47252.61 98204.46 51672.28 89596.75 51354.75 61449.47 15547.74 43471.18 415206.3 126396.2 338758.1 297452.8 286168.3 224954.6 258853.6 310547.4 185169.5 138461.8 264860.2 179488.3 564958.3 127823 230101 212933.4 254655.9 226521.1 217079.3 176153.5 Inositol_2 174111.2 2548.194 170817.4 2602.581 129209.8 2098.386 2293.072 3050.15 983.051 1568.094 2111.178 941.784 5125.121 3143.892 1454.839 2920.968 1288.416 3160.532 2734.47 1615.887 4163.847 2044.889 2795.657 2007.588 1267.132 1146.898 1925.688 1984.884 1099.045 2223.845 347.1677 5351.463 1864.814 1365.69 2676.114 5060.685 2720.092 4915.94 4376.524 3798.927 1817.533 4317.79 10524.96 1865.809 7987.55 3129.969 1777.414 3020.752 2585.122 1247.522 2085.117 1435.736 5946.575 1410.248 731.3687 6582.94 8115.404 4688.061 4640.667 1667.668 1531.833 385.1828 Isocitric acid+Citric acid 601590.8 1013220 1009247 1002829 1083514 588308.9 816699.5 836306 598155.9 637224.6 490376 621972.1 1365917 1212868 1740971 1267763 401533.9 605469.8 820982.6 285371.5 1316540 925104.3 1149399 887364.5 584720.4 498424.2 602974.6 808168.1 762851.8 983221.2 822771.1 2962617 1227074 955487.3 843102.5 1817359 1660032 1532377 1858922 1670581 1324002 1146979 1672594 500963.3 1053115 1681623 282212.5 734160.8 891691.9 633498.8 490218.1 394999.6 1082389 166727.4 651461.8 926139.8 726143.6 419612.3 634970.5 404089.6 202193.3 381832.3 isohexonic acid_1 437413.8 391180.6 863966.1 669057.6 488296.6 352389 372458.5 341748.1 392956.6 79064.6 3088636 151574.9 433377.2 660838.3 99986.25 71390.75 114175.3 348326.6 326268.4 102319.5 2626482 124632.5 81788.12 167895.3 136242 116050.6 81614.23 87382.69 111113.2 134410.6 47424.02 429133.8 105463.2 163395.3 198646 375976.2 388648.9 180230.4 156821.1 107639.4 94578.7 164483.8 345611.3 183795.3 357227.5 842922.5 279985 245351.2 379683.6 722265.6 376387.1 243601.4 844678.7 315700 264236.8 1436873 406377.4 447093 365425 284024.5 391824.9 229851 isohexonic acid_2 274640 225735.5 299500 190785.7 203441.6 102082.6 137956.6 436463 124088.2 81894.77 64023.75 115694.9 641459 247915.7 125427.8 94740.73 68235.98 228087.1 210325.9 95076.05 665680 9323.243 9177.027 34273.57 13527.29 4974.915 19708.03 5523.096 518.2569 15688.76 14877.95 12461.95 28606.55 24436.09 3515.674 27343.06 20966.35 11337.02 30081.59 43960.75 5395.669 41853.79 43108.18 18782.24 32065.44 13931.53 17822.55 20728.34 11017.03 20976.89 2997.228 510.7758 43003.96 10396.73 35392.23 32423.49 24899.04 6879.728 7609.815 8105.726 17940.96 5421.588 isoleucine_1 4442174 3787278 4071637 3619322 3339603 2294735 2924377 4412781 2371401 1943117 1828634 2039894 4000137 3432398 4982526 3165772 2960630 2081026 2581056 1459390 33294900 624487.5 463296.2 436198.8 742113.2 755849.7 421208.4 561379.1 333657.7 532955.4 598248.1 1552284 1066910 781496.8 646112.9 645959.4 1232647 1097348 628169.5 1150865 335225.3 479350.9 1932509 965526.6 2056497 1199910 1197589 1143569 974713.3 585746.8 598152.9 545099.5 1427245 582410.5 1824845 1367416 1072913 812407.8 1011299 729611.8 772325.1 614492.9 isoleucine_2 10818.45 15481 4132.472 23689.56 26059.89 4268.105 1796.051 4361.932 2847.988 50198.85 190.8545 410.9468 1234.759 18964.67 8381.735 406.6912 1030.598 6926.4 1695.724 4663.726 21595.92 441.6484 1678.479 13002.15 1365.943 31.54375 4201.722 88.93954 4522.957 136.8881 70.55717 653.6084 27.83613 136.9232 1038.75 588.0214 184.7769 3638.974 64054.16 155.4983 39.43884 135983.2 493.0225 976.8623 11002.74 8847.571 2760.821 522.9525 295.7303 139789.3 3157.462 1329.402 455.7413 511.5875 43624.4 42804.57 219.8391 5554.362 298.0114 11062.92 3529.612 24536.2 isoleucine_3 2613241 2493074 2558852 1982411 1787154 1562099 1584401 2339747 1384680 1066321 1080052 1162789 2942438 1824604 3307719 2388508 1549448 1165130 1592824 831953.6 11043440 380053 465038.9 469071.6 421131.8 427757.8 305042.6 510851.7 290668.8 444343.8 497041.6 1125650 966601.9 578693.8 457047.1 1089492 1028688 966143.8 700920.8 842321.9 432268.6 497133 1424455 645859.9 1868901 1344363 791986.4 761337.8 864971.9 466594.8 668096.1 522199.2 1262758 477261.4 1445066 1199275 1045019 819174.1 786228 583140.8 676656.3 410276.6 isomaltose 32380.62 15260.29 48659.03 2808.525 95631.03 7756.157 98946.39 97340.78 10164.62 116087.7 21752.24 35584.41 45120.15 32871 167620 109092.8 56249.13 23730.75 145918.6 2573.856 302709.7 3948.489 2953.203 11364.61 63921.82 47064.08 16333.71 10931.79 20212.91 1525.04 7914.792 41453.16 1514.998 3324.436 4621.177 55679.09 45662.61 11647.68 4708.755 4113.466 1930.163 3973.337 897.804 30124.96 63956.47 440639 14977.75 30794.64 49121.89 66187.01 30896.95 18935.2 209577.3 39773.82 272803.9 22714.52 158752 28002.5 16916.22 49308.71 142375 14774.5 L-(-)-Malic acid 42322.47 65507.22 83903.44 128514.5 140194 90018.08 78788.21 30837.43 69610.1 24671.49 34596.66 72805.55 58080.03 176008.2 69052.91 27724.05 35838.23 130165.5 71571.03 20153.93 555.5731 51391.54 69225.03 95934.58 91797.25 58578.93 52434.93 38712.02 45448.07 67358.64 38355.31 131903.5 58457.21 90781.34 76945.48 88444.53 71183.5 92948.78 96907 66460.15 66489.41 77796.16 165404.4 65479.65 119228.8 161574.3 86655.27 67582.07 99660.36 138340.7 93053.77 60300.87 88368.77 50855.08 182925.9 81839.94 87724.21 107783.6 85709.18 74735.73 89312.47 92915.52 L-5-Oxoproline 416803.8 302041 239080.7 105119.5 146565 125878.5 162723.4 417836.1 33772.96 92837.6 179440.2 91919.24 556945.6 231853.9 375907.9 378255.5 267599.3 148080.4 147114.5 57637.61 3366500 194037 144498.4 138460 139480.2 226393.4 102459.3 249476.3 71727.87 112480.3 120083.7 533870.6 401633.5 136797.2 107280.7 683504.4 381358.5 322769.5 236725.5 316536.1 294926.9 4863.688 634712.8 276790.6 482620.6 306862.7 367599.5 330770.1 233522.1 6526.708 90812.54 125296.7 566697.9 106824.9 108287.1 37010.81 629742.3 151546.1 187714.2 101423 300906.8 24417.79 LACTIC ACID 4140452 5070767 5629395 5401646 4724437 3987655 3785788 4837396 2734675 2166099 2213402 2031829 5720345 5625377 6535553 4007389 3492258 4355260 3531355 1672962 16068320 1530217 1203134 1416089 1251457 952188.3 787863.4 1044746 765248.9 969676.3 419695.1 2563506 1360569 1182530 842840.7 2365076 1962976 2096099 2088644 2169090 1772026 1775061 4315050 1292989 3042329 3864299 1963868 2002744 2382850 1771617 2443450 1091891 3510643 1886730 4276933 2465371 3302875 3081187 2625117 2467187 2186231 1571013 lactitol_1 68656.25 56407.92 145776.9 42967.44 543574.9 22910.63 324388 144984.7 31242.55 385276 293767.1 216501.7 173849.7 16027.18 796775.9 180008.4 299997.4 23448.59 443249.4 4400.409 329559.5 22931.06 3911.78 207382.8 7153.026 11756.38 7123.845 57692.13 127330.7 4670.359 995.0243 100964.4 30759.15 8414.813 9469 165654.9 362263 132455.8 30048.7 12425.55 8051.353 28961.31 21435.19 16791.41 36065.95 673337.9 14508.67 34863.34 20146.88 275596.5 53052.45 12875 417488.2 169877.8 571615.1 31713.5 421958.5 22317.27 24793.92 162476.5 566648 8056.995 Lactitol_2 7429.314 11954.95 12049.76 21012.33 3557.43 6025.562 41662.76 3119.442 3171.05 3409.831 5757.045 862.6852 7212.435 9966.871 4948.617 4999.994 11713.3 3316.348 2005.473 2489.889 426608.2 1043.741 265.2336 1000.356 2937.22 1078.941 393.0492 600.9484 187.9625 764.0684 8977.702 3890.841 11247.84 1151.293 855.103 516.3219 244.5539 841.7766 1280.465 1961.663 346.4422 1682.575 12730.8 10061.56 8785.797 9380.513 44273.7 15872.79 19751.81 24754.74 11458.43 8396.456 7975.804 2231.932 23668.15 12172.81 4190.794 11206.7 7809.973 7999.817 14715.9 5560.779 lactobionic acid_1 5664.956 4883.599 7666.149 9068.401 2052.866 2954.046 7752.744 7651.779 3295.816 3979.57 3191.867 1529.667 2236.991 3245.445 2374.578 5024.157 2447.073 2082.249 1245.154 1524.278 674861.3 1620.385 119.2842 1786.05 3715.451 2842.792 1060.622 284.8093 1332.579 43.75864 2933.581 2738.322 5614.232 941.2226 368.8906 481.1258 598.0305 2084.202 1941.574 3801.171 696.0899 396.7838 3157.516 2278.642 4078.709 1682.652 22498.55 4853.852 3079.465 2256.629 2473.424 2531.544 2625.765 1144.57 14742.76 5604.453 5472.348 1837.403 2919.33 1070.75 8800.022 912.9787 lactobionic acid_2 4400642 3932894 3472171 3700818 2666899 3057536 2326613 9074635 2768787 1682861 2270323 1948205 3909197 3771049 3552362 2686094 3401755 2090015 2200156 3655292 12525580 2749211 2506187 2556742 2123054 2214425 2178693 2275567 2154909 2169926 2095595 5100777 2225492 2059430 2071291 3898385 3936797 3383418 3082867 2735687 2587227 2453665 5597534 2321033 4682838 3803829 3095161 2547696 2488048 3158370 2237695 2338309 5371313 2824806 4397493 4424854 3546018 5981170 2435356 2885692 2207449 2391311 L-Asparagine 22833.81 20544.87 34961.8 52243.21 10429.21 13885.04 9577.49 15235.34 3141.18 4728.373 8757.477 8290.115 21781.18 87820.01 12717.21 8036.847 19118.39 30785.13 9379.688 4451.331 3875047 22758.44 22719.44 8997.364 15464.09 12265.54 6047.498 11122.41 2306.843 16847.54 15343.34 30077.07 28328.88 7690.721 11370.22 23752.94 42423.83 29476.83 29336.62 36773.68 8851.646 26828.1 50121.45 21621.46 47690.65 20567.36 59938.51 31352.35 35259.47 9845.244 23321.3 13851.77 47765.38 8821.247 52893.64 39162.21 31019.74 14056.95 24279.56 12081.26 19554.64 10055.95 L-Aspartic acid 954687.6 883073.4 826903.2 690226.9 771908.8 502719.4 463026.1 727693.4 393787.9 495204.3 422892.2 308119.6 973775.5 810202.8 1074226 634740.9 445150.9 500820 467964.1 223233.2 770.6916 535527.6 646916.7 681646.4 531651.2 442544.4 263089.2 519945.8 204793.9 507770 140132.5 1247373 872373.8 567329.1 474044.5 860602.4 1152358 995766.7 874974.8 1267610 523510.8 897708.5 1307288 465677.2 886193.6 1167676 419678.2 521944.6 614622.9 300746.8 566339.6 467388.6 701309.5 222599.6 763570.9 889707.7 778047.6 395546.6 379332.9 353100.2 291518.7 358926.2 Lauric acid 25161.27 13469.98 17746.43 11459.63 10642.97 7892.869 7095.148 22146.2 7663.985 5753.06 4276.662 3687.299 22790.79 15785.22 18600.97 15153.65 10061.9 7037.56 8985.89 4960.351 554634.7 4017.465 4418.118 7107.603 6573.507 4768.77 3387.071 3223.649 2846.749 3852.425 4858.197 17848.01 4674.19 3575.342 5369.911 12559.86 9716.284 11640 10108.21 9056.116 5350.752 7218.732 18169.8 5638.707 154.7961 12854.12 9428.673 9800.188 8593.367 7710.679 6884.828 4679.078 18219.74 5816.133 21903.25 11999.12 14466.04 10261.59 8689.768 5885.862 10358.3 5381.11 Leucine 11985.3 22877.81 1023.913 46958.26 12248.01 3144.072 1339.198 1405.031 1944.713 72566.08 176.5405 367.5166 1948.988 29793.92 9664.198 453.2155 722.9208 9797.458 2541.853 8069.12 7267.389 228.7875 706.9156 9128.46 1402.287 119.329 1697.472 33.07109 4920.61 63.16475 33.59517 589.1788 66.37675 61.22661 1189.64 60.67363 123.4116 3358.82 27343.58 47.05254 9.482275 79907.88 379.1722 256.4619 6557.338 6274 3728.328 566.3301 253.6305 136620.4 2374.999 1243.954 129.6698 97.4986 54963.62 56492.05 109.9276 767.1066 223.4641 10325.1 3595.72 39726.76 L-Glutamine 276116.2 283680.8 230316.8 149200.6 166374.4 100272.6 127510.7 328531.5 116209.5 115255.8 119433.2 101658.6 391728.8 155564.5 492125.4 304557.7 171176.6 194769.6 118143.9 61990.75 154747.1 168769.7 86222.98 104793.5 141764.4 140479.4 99508.9 88494.09 67123.95 90257.14 87682.22 284241.5 76903.84 74857.86 69725.51 330688.5 329720 86107.84 296339.3 298029.9 104197.1 122919.6 253637 108381.8 247637.3 190043 150884.8 158305.6 102355.5 80106.88 95401.02 70633.88 221310.5 57014.7 326823.2 210584.7 229833.4 82248.69 126782.3 84744.13 125092.1 63256.44 L-Iditol_1 257782.7 203365.3 199299.8 168167.5 99067.87 59672.69 80317.05 260470 64012.23 122021.2 46701.01 50794.1 234099.6 183740.3 278949.9 205261.3 112945.9 71999.48 84956.25 40223.18 3785781 38970.06 1923.804 26048.42 41720.89 14836.37 12853.87 15990.8 9148.741 5399.029 2685.923 37254.21 78361 5948.481 2588.02 49905.1 24184.85 34397.91 22190.93 90166.55 5840.443 37582.48 60554.84 61467.55 284664.3 35846.35 337137.8 139342.4 23489.78 20883.51 19722.04 12273.84 138388.6 9749.815 290593.2 106116.7 88480.07 16368.99 16976.51 11910.02 57251.57 12367.26 L-Iditol_2 61784.14 106922.3 68690.38 131159.6 87187.77 57904.06 55610.2 96083.07 130977.3 48946.23 97241.63 131594.4 121273.1 303175.2 155273.2 109470.3 80749.96 45476.59 106020.4 57080.43 147866.6 29769.19 106572.8 28996.8 122123.7 32489.1 14515.98 7444.41 5529.368 14086.27 6889.601 14309.96 12165.4 18339.54 19457.63 43701.79 22717.12 30840.43 42209.23 45865.96 17882.14 12615 42981.36 15095.97 28045.82 35829.88 216694.1 55769.82 19269.36 36287.79 37165.27 17218.37 39028 29085.2 158858.9 24411.7 58510.14 21566.35 127520.1 33614.36 32725.77 32459.8 L-Iditol_3 156698.2 164805.4 149029.3 137917.6 137965.9 88598.12 99499.14 204421.6 70349.82 67332.25 32114.47 72598.31 161389.2 153163.9 113713.1 91292.45 101986.4 98273.84 101447.8 53177 9024.744 11992.37 10126.71 14190.34 12380.18 12240.58 14841.87 10082.54 10530.51 9597.579 11215.46 25967.1 7289.319 7602.161 6625.442 19352.91 18535.43 22537.97 19243.14 11960.93 5150.527 21558.28 71551 15727.21 36521.59 69097.13 56001.29 25583.63 37883.63 51983.36 23969.04 16060.54 67621.01 25518.41 88849.48 24916.48 48693.43 29707.46 20665.96 35578.25 41920.7 29756.45 Linoleic acid 50560.94 19095.69 16745.16 35553.02 13274.19 11710.5 5505.875 22537.85 3957.217 7163.904 11451.14 5527.379 64106.88 9426.394 15003.83 12648.64 11154.5 4588.521 13989.14 15787.33 53988.28 11438.74 16905.63 16896.34 6517.854 7381.309 28751.42 38679.66 19410.47 14224.85 2788.777 13302.88 8851.659 9760.253 27373.83 121268.1 41862.71 34167.31 37199.67 30723.91 17489.92 30476.42 42718.84 8332.849 100241.6 46945.61 11736.23 13050.63 5579.98 6263.417 32726.13 4537.634 75553.14 14216.31 15436.5 43196.34 72701.22 51192.35 57012.91 12530.96 11698.78 3439.456 Linolenic acid 45267.28 6389 9006.989 18031.13 3430.235 3331.719 1564.124 42583.86 1198.416 3672.162 1633.739 1418.51 67676.09 9290.67 3831.219 2880.723 2756.907 1581.616 5150.785 7365.656 448013.7 864.2661 5728.306 6787.69 1617.044 973.6124 4010.172 6116.984 3137.363 4287.189 1300.079 3524.409 5892.891 5720.508 7424.86 12326.57 5435.564 11950.47 11388.24 11301.72 6558.591 8145.852 30827.19 3048.522 19282.68 14680 1782.435 1741.868 6570.013 1112.315 7140.754 2856.581 18143.6 5155.378 2800.084 16153.31 18183.14 13350.62 13615.35 921.6882 2319.889 1287.561 Lysine 3443036 2968178 2304235 2217596 2085729 1721281 1557163 2933288 1370959 1509728 629249.2 1095558 2064842 3014481 2052335 2587150 1706949 1631709 1474690 1408494 3540339 2511698 2322024 1809947 1913849 1921253 1756452 2136084 1352034 1592739 1544138 5396363 2417319 1939231 1628403 3673482 3420719 3347036 3107339 3100248 1915544 2299560 5097022 2369114 3873187 3684198 2839435 2894332 2502107 1928366 1862429 2324699 3274311 1549598 4856329 3046897 2785928 1711237 2613426 1938626 1710280 1693599 maleimide 85250.1 68167.84 72323.24 80120.15 46598 37319.21 45527.43 93100.24 15858.03 13659.16 12960.8 9102.746 115153.8 82290.74 98783.96 89853.86 44762.82 53751.69 30797.64 10323.11 208770.3 50206.48 24570.17 22155.09 15414.19 12766.22 9651.77 10882.51 8813.269 11623.18 5963.181 130315.5 13146.06 9270.613 8517.859 77290.6 52971.32 58407.27 58565.21 56537.02 32230.36 42081.41 66026.32 18819.64 121007.9 71792.64 88056.34 89958.52 53485.7 46775.02 45393.48 23798.98 105022.1 25777.48 100072.6 71905.89 95160.18 40127.71 51003.09 29279.19 62448 17174.84 Malonic acid 119092.4 130659.9 114192.1 92855.09 58604.55 53279.5 52607.97 174554.2 49075.79 45905.06 34433.07 26316.38 205155.3 115752 133214 90303.01 65479.38 66448.52 46550.49 22684.98 67456.85 21029.16 23391.99 36712.33 46046.34 39389.34 24305.8 27916.5 13463.19 22979.28 13757.2 128733.3 30028.98 23421.35 24881.84 76708.91 42181.73 66866.7 58060.3 52550.22 29354.64 42389.81 171527.3 56206.65 132073 92013.94 89997.2 92845.2 62899.41 51622.79 41852.73 32178.16 95834.18 26195.98 174957.9 85983.3 85581.83 51972.79 55833.32 39665.97 51766.1 37555.21 maltotriitol 3355.637 4806.966 4737.57 2553.242 257.323 466.3689 8319.572 4220.925 1009.625 213.8594 117.6156 105.2438 3322.879 13460.81 167.5571 3302.066 12039.3 3821.01 1776.785 1542.975 64133.15 568.082 1383.362 767.8203 952.1863 440.6337 956.7805 413.4967 3187.943 1273.083 1671.975 4677.1 362.8937 2576.778 4494.306 6431.433 1635.128 4232.371 3278.458 2432.197 3630.185 1993.992 7365.106 3122.517 3078.154 6425.856 766.9922 7460 12192.39 2639.964 2150.593 2145.12 51291.94 9411.906 1476.238 563.7629 7251.956 13325.85 7829.726 5096.379 6818.237 801.8187 Maltotriose_1 18661.94 10777.99 1633.734 1776.957 922.7047 1608.917 751.2692 15218.62 723.7724 1802.106 3922.2 321.7848 26773.89 609.4323 19006.04 9245.927 6176.148 1205.491 955.1868 544.5961 608139.1 14128.79 1070.059 39081.27 29065.92 10341.72 13191.23 18632.74 4614.919 838.162 10868.06 2520.63 11049.58 149.9421 1088.674 22528.84 23174.37 24140.16 22070.75 11587.92 1232.361 18771.04 2375.458 14448.21 47999.12 735.0768 7528.437 18954.69 1653.138 768.5415 2759.67 148.0091 27180.78 296.7191 34034.32 15717.34 23090.74 1454.631 2896.921 865.7761 9584.11 104.1255 Maltotriose_2 19513.54 39372 28715.26 63474.6 7580.123 12058.42 98710.23 7266.647 11386.88 19873.24 14781.83 3212.381 20105.62 18606.08 11568.33 10612.91 55709.8 11255.71 5284.436 8214.136 275435.5 3176.934 2875.275 4276.991 23315.65 7310.188 2616.448 2903.501 23038.25 3665.208 92592.47 17608.23 111114.6 9131.021 2722.094 10837.81 3542.852 9852.455 8634.58 8786.815 5346.405 6139.082 60823.04 17480.23 21327.46 19182.43 113840.9 20849.94 54191.68 38648.73 18342.5 26512.72 17692.25 8151.227 48420.35 41331.07 28895.36 39148.34 34460.56 16184.1 46759.51 22492.91 Maltotriose_3 6596.366 6231.479 11732.49 12843.11 2879.434 4377.297 11374.57 7109.214 3185.882 4922.254 3049.958 2020.591 13988.89 6662.48 6859.369 4763.673 9330.354 4295.813 3965.915 2008.274 628062.6 3065.467 2009.525 3645.778 6427.679 3187.74 1952.416 1871.259 3125.999 2530.85 5556.664 6230.995 7697.91 2664.539 1727.873 5626.313 4825.428 6099.354 5311.723 3685.908 2744.057 3430.706 11022.29 3952.656 10931.16 6770.374 13087.4 6241.493 7483.247 8791.175 5370.145 7260.394 7582.684 2973.706 12291.63 8065.597 8669.884 14589.58 12530.52 6927.557 7085.742 6339.659 Maltotriose_4 62837.18 52079.66 64803.56 85695.23 34178.12 28428.01 18474.82 56135.11 27513.49 17591.47 23092.76 12612.13 69376.05 83153.65 66743.06 45600.4 26979.96 43193.86 25939.14 16355.81 46986.82 22670.11 17553.72 28126.86 20398.55 16188.08 11938.07 21354.95 11227.64 23647.71 9741.102 33094.68 20802.76 17723.2 9156.976 12973.01 31427.52 34527.82 18388.68 19165.93 20104.04 32722.4 66779.05 21927.26 40442.11 100039.4 57535.03 29807.06 35344.39 16268.73 47618.68 34916.01 33137.05 15756.45 66134.19 33686.91 62670.21 32974.03 41240.45 19344.35 29960.95 26644.1 Mannitol_1 488907.9 606898.8 1002436 587039.8 449178.1 556209.4 729438.1 692485.3 320031 173438.6 168042.6 360189.4 715211.8 925367.5 548149.6 458073.8 352218 528957.6 442653 156692.7 159704.1 232380.9 308560.5 347953.4 269823.2 237130 166893.6 258588.4 156699.3 253481.7 183851.9 1417075 261039 277860 342678.5 735546.8 582012.8 411580.9 335795.4 406942.4 676664.1 410907.7 683754 164146.8 407439.6 674521.1 372195.4 245013.6 341881.1 279478.4 251135.2 206894.6 331006.5 150181.1 643293.9 366326.3 282839.9 219184.8 345954.2 223492.5 132516.9 185618.4 Mannitol_2 378969.6 281192.3 240305 97487.79 163952 113711.6 48719.91 199592.8 43074.95 19891.85 14652.13 14907.05 136115 144515.6 35577.3 24537.76 29034.4 49162.29 43504.29 38051.69 2525758 5013.036 18720.86 21151.9 3100.314 6205.836 2562.625 2065.494 2784.71 28911.1 264.6273 28115.44 31933.91 20256.5 2578.684 38625.63 8711.882 32522.11 14474.46 11252.42 15157.09 11319.6 42772.51 20180.01 5369.429 69843.45 37713.77 24079.04 33456.79 40986.62 18236.28 1670.597 17360.64 3480.754 16675.47 62677.33 37113.99 42560.29 3656.722 25842.48 13482.5 2514.222 mannonic acid 50218.84 678823.3 610337.2 561517.8 737476.8 399883.2 214731.1 559240.8 194089.3 102241.8 68841.43 61970.16 694513.6 547525.1 212247.4 163660.2 142035.3 199152.9 220969.6 199091.1 5499619 215326.5 103670.8 129887.8 101382.4 105120.7 61354.7 97602.8 59368.01 59848.33 19222.98 248212.7 325982.7 138098.5 139597.6 250223.1 197377.7 263565.6 221553 216302 60387.76 218249 342874.7 119943.4 347685.8 459033.9 240016.9 223847.5 300183.1 240652 141385.8 82920.13 533727.6 135630.5 178964.6 299240.3 649098.8 260490.6 240085.5 182588.3 190728.6 174422.3 Melezitose_1 4791.508 4228.032 1648.592 1941.684 88.94844 320.0844 1563.591 2015.794 117.2492 618.4422 605.7484 238.6406 6362.46 496.7343 2316.931 582.9679 4111.251 179.2688 176.8477 982.9734 97090.13 150.05 203.2693 1789.366 9163.57 909.8 1198.566 264.7398 2327.172 138.2914 12115.56 2270.855 6287.919 250.7649 48.32344 3956.574 905.5046 942.1563 847.4844 889.0688 211.8117 1164.815 5923.223 2535.519 5790.507 872.0602 19472.95 1590.419 2182.222 967.2859 177.649 486.6968 5075.703 83.13438 20798.05 8796.568 5245.321 359.5813 3329.055 666.6531 6421.235 355.1719 Melezitose_2 3686.722 3874.085 6029.078 24773.98 5680.727 7406.31 24944.26 5198.851 6316.819 2837.613 1935.503 2736.144 7329.471 16264.05 5211.943 4358.766 10398.07 3680.469 5317.189 1805.897 304116.5 14251.11 18316.7 22802.39 10295.06 5646.753 6073.959 11459.69 7694.464 17249.46 6775.354 21250.33 13964.6 21592.94 19206.9 14454.08 14641.13 16896.99 17629.15 9158.386 19927.62 16505.01 30955.56 3791.425 11526.39 18456.49 14866.47 4870.407 27696.65 3863.92 5511.215 7058.119 9344.084 12256.68 9567.454 9204.314 18820.85 28469.05 26557.98 4829.063 5738.403 6819.665 Melibiose_1 88274.11 83578.12 81692.62 74675.7 17396.77 120398.3 356538.8 11898.6 82026.43 64267.81 80331.39 19014.41 31096.39 106418.6 7413.121 15038.96 170967.3 62070.13 60410.22 25782.57 2785143 327.1357 798.5179 2.789063 13362.83 7600.155 2332.674 389.9427 9660.111 3063.633 32816.87 3618.839 49238.53 3787.755 1688.522 713.3288 34.78779 2909.255 377.3173 71.63008 477.1016 209.5458 12593.82 19719.63 11011.78 25848.5 200937.8 48403.07 50863.01 156918.8 95268.56 57202.27 31907.91 28830.31 180945.2 127900.2 18319.54 239386.6 152936.2 87248.03 168618.4 47957.43 Melibiose_2 186095.1 206993.9 318829.9 43838.11 98778.97 79130.02 97153.34 239763.4 116448.6 95211.39 138117.4 115961.2 272510.7 218282.6 94916.45 208139.4 137367.6 135764.2 99639.48 38292.68 221261.3 25869.09 21015.7 25811.84 213821.6 74383.82 122766.4 18909.24 19261.69 18400.78 11872.98 88425.73 33900.52 14762.98 25247.78 178531.7 34602.56 33765.81 45054.32 39544.5 15583.24 37747.7 149230.2 226553.6 331059.3 323767.1 300031.1 204745.7 251086.8 152153.9 141976.3 240916.8 359341.5 70753.68 534539.2 272090.2 367027.9 157172 198677 119189.6 174616.6 83354.63 Melibiose_3 22704.45 24215.31 17012.32 24734.97 11922.44 7846.094 13619.37 10736.61 6702.021 5650.936 293767.1 5423.506 22995.79 21455.31 796775.9 12841.52 20050.73 14064.91 7462.336 5259.737 345400.6 26882.15 21442.39 24641.16 24175.38 25045.44 24127.56 57797.59 19181.94 12781.18 31754.77 124362.5 31265.75 17150.36 33990.27 93297.72 17251.2 43583.48 36990.7 35849.72 21262.09 23115.57 17816.39 7642.272 43841.2 672952.3 17116.67 33763.64 21343.36 274259.6 18392.21 4388.009 32369.73 780.8024 38972.55 20583.34 12299.2 5534.841 10206.73 13218.1 547087.8 8076.759 Melibiose_4 14994.22 13779.18 7022.065 1523.415 1060.764 21230.56 1338.908 13920.72 15187.56 16497.33 19620.53 1515.309 18119.4 8802.957 1672.083 3252.061 31987.37 30830.15 7392.514 10827.5 28447.32 827.1783 809.6865 143.2625 726.1973 798.7234 1708.788 603.5965 410.8764 327.2568 774.9063 2558.324 869.4789 389.5978 504.7091 3560.388 705.6082 1233.184 1639.855 245.4992 1620.165 618.4502 3177.216 1771.354 4351.875 2783.329 15026.15 38597.52 1416.28 26494.38 4842.972 1364.28 6962.113 14399.44 19600.97 50909.95 5550.202 33668.03 19797.04 27961.26 24817.91 832.8497 Melibiose_5 61480.7 54977.79 48079.9 43553.28 22472.61 27660.43 68191.95 29383.24 20657.03 21381.53 25158.96 11478.39 43572.13 41231.49 58524.84 38172.08 56429.06 25629.7 25596.08 9735.66 323458.2 8.008301 10165.64 856.048 253.384 1068.282 3582.333 4881.083 391.594 4668.872 308.3261 3828.306 384.4448 8816.777 2003.811 1568.502 4461.007 9772.517 13.91072 1820.03 2.4 4.804834 6910.784 8853.781 4870.712 25843.75 38267.38 3782.914 13450.48 17898.06 848.9297 4642.889 28810.19 9754.53 56645.07 33891.41 10961.12 44015.14 17910.04 20960.95 38248.41 13351.52 Meso erythritol 213242.6 63463.2 81449.9 57282.07 40961.31 61046.85 54112.38 95479.3 47781.05 41197.3 44767.2 20332.1 276713.3 34257.3 32559.39 96397.31 89446.27 19845.54 68602.55 24262.78 966990.9 99590.92 68085.15 178499.5 110019.2 90500.95 46627.74 130266.8 44043.21 55714.76 38657.14 272085.4 144826.9 72643.24 28662.75 208770.6 156691.3 201939.7 110925.6 100674.9 110612.9 76262.88 299543.7 114841.4 194686.5 150481.5 121080.1 134284.2 141736 27559.46 60935.51 43014.72 210999.7 44457.8 149258.9 55988.15 180387.4 56393.26 57968.05 88644.24 101785 17469.29 Methionine sulfoxide_1 274787.8 296820.9 218063.8 215899.4 180378 122550.2 104665.1 341606.4 98835.43 112671.1 91245.22 74618.02 464703.8 323841.8 739453.7 343637.3 208059 122777.8 104054.8 67356.27 114542.8 66678.83 14481.08 107176.9 41745.54 18988.73 14640.64 75598.26 8915.604 21794.89 14826.63 118144.8 44210.45 46313.88 23795.92 124899.2 84834.55 56512.23 31377.63 29895.36 11455.94 97821.68 157037.7 13210.2 54205.97 104856.5 34331.04 40490.89 78996.39 28586.55 18954.98 54089.62 35789.08 21829.18 470337.8 78694.6 37730.82 44676.95 119608.2 55936.24 50467.94 15679.32 Methionine sulfoxide_2 1215335 1256883 790034.7 888531.8 692369.9 510444.6 402016.5 1485764 459173.7 536038.8 478242.7 348705.6 1930662 1245474 2999630 1417718 890350.1 476143.5 456572.8 345126.4 474101.3 326791.3 53279.2 430387.8 184339.7 98947.91 78064.23 345432.3 37221.93 99446.72 72586.59 419061.6 204572 229150.1 112385.7 489635.2 352386.1 201439 144359.2 145971 58878.94 416713.1 619309.2 61824.68 250313.5 375221.1 173062.9 156436.8 350736.1 120130.6 91611.34 253130.2 174177.2 94702.65 1853326 334808.9 198248.6 175632.5 492378.6 267570.7 213753.4 64921.77 Methionine sulfoxide_3 1544596 1602317 1066017 1095514 962227.1 663027.1 524969.6 1923454 596167.9 648498.8 569685.5 459898.3 2436556 1683934 3537401 1757467 1137254 633514.6 594562.9 423722.1 607354.2 389656.4 65806.7 519357.3 224411.9 120478.3 98317.72 424622.6 45912.38 129625.7 80204.83 572756.5 252110.8 299908.3 154533.1 603489.3 422884.9 264567.7 182069.9 187946.1 77870.15 558458 805518.7 76985.09 308825.7 506772.6 204214.6 200470.2 478155.6 167522.9 128904.4 328234.5 214198.9 121829.9 2468696 426058.8 234575 234433.3 653376.9 350839.9 243790.1 86721.47 Methionine 473683.9 513923.6 469351.4 339222.7 256625.4 285543.1 546067.1 636245.3 309430.1 222833 185848.9 213598.7 596606.5 573753.3 760046.5 406804.2 533288.2 445725.8 299430.4 137059.7 5395930 357870.4 260804.3 323992.7 218999.9 171689.1 227116.5 100166.1 77560.32 187280 127350 739701.2 331466.8 150395.6 179142.8 564204 418083.8 484008.3 488051.1 434066.3 458890.4 357455.4 406183 149277 390159 329009 233299.1 248373.6 254482.6 175048.3 186388.7 145913.4 408391 104207 560631.6 280930.9 286994 178201.3 214200.9 170428 219368.6 112989.4 METHYL (Z)-10-PENTADECENOATE 755500.8 639270.4 543040.4 462862.9 430083.8 403700.6 362688.6 775164.9 287649.6 283312.4 259358.4 235931 690054.1 538823.4 524349.1 469876.9 446820.3 360793.1 375206.3 296127.8 835151.5 299356.4 286738 322827.8 303902.1 273652.2 281747 270149.3 249841.8 245667.5 260422.1 696695.9 250500.5 236911.7 235369.8 590781.1 511305.2 479040.1 448016.7 392835.5 351365.2 381668.8 777734.8 313591.3 684493.4 558959.5 520349.7 460108.2 408346.9 388538.7 349095.3 285048.8 799141 290097 743625.9 563175.4 535617.9 433508.8 423634.5 360621.3 380420.2 295623.3 METHYL DOCOSANOATE 13846.12 13809.46 13508.52 10603.58 12242.51 10458.88 12028.9 14577.4 11161.9 10232.25 10336.91 8823.496 14847.68 12035.99 15072.21 14223 15738.86 10974.55 11487.83 9821.423 13830.84 8356.84 9128.636 12268.35 11019.12 10212.82 10560.49 11133.99 9823.861 8637.714 10182.77 12174.95 10161.93 10424.2 9899.852 13269.12 12004.73 13363.53 14577.36 12778.2 11842.52 12811.41 13976.21 11284.45 14569.6 13661.1 13049.81 13488.02 11701.27 11465.48 11663 9234.248 14653.43 10191.02 14166.08 14885.28 14252.81 10643.89 11596 13173.41 13286.27 9504.64 METHYL HEPTANOATE 800714.4 651475.4 603479.5 527003 527153.3 491951.2 550321.8 846286.4 309346.4 252852.3 241827.4 206451.4 735311.8 614034.3 581765.8 512421.1 467725.8 562262.7 545617.1 305753.9 1501301 334000.7 298120.2 334703.8 320368 257093.2 272044.2 246125 236202.5 231921.9 240001.7 756278.8 238555 234891.3 225297.7 606155.9 517151.6 495076.6 474796.3 425868.6 404677.3 455709.7 889987 334916 743275.3 687164.9 510635 509627.1 455586.5 417692.9 589338.8 290727.7 910048 370338.8 859565.9 600717.8 572058.1 628501.8 549710.4 560528 428761.2 307279.8 METHYLMALONIC ACID 207586.2 157849.1 115652.4 90296.63 64049.23 62533.39 50806.12 211124.1 33559.41 30829.41 30402.99 20865.76 178612.2 124506.8 100410.7 75633.73 77990.13 57229.44 52422.26 34177.47 305107.8 37831.07 33793.77 43709.99 42179.52 38839.91 29541.22 29381.8 21495.29 25526.82 23666.91 192313.7 32032.22 23325.53 21920.52 145839.5 105773.2 80944.8 71953.81 65649.17 51135.95 48046.97 221254.5 43369.79 164896.8 122639.4 115590.7 91855.55 62263.43 50029.34 42802.09 32860.38 212717.4 31752.43 170943.8 114893.4 114333.8 65790.61 65129.13 48570.37 58720.26 34194.6 Myristic acid 60267.71 29374.18 49885.53 31127.02 32014.45 25589.9 21461.13 57869.78 19211.22 20184.74 12456.79 16400.4 86285.14 50056.77 54709.73 33178.57 28286.42 23047.44 26190.78 14823.55 1741803 12511.53 14088.36 17638.89 19254.17 14293.43 12829.33 13127.35 7222.731 14402.52 14879.89 38827.55 19043.82 15033.73 15854.17 32928.01 26772.99 29473.78 29886.84 25432.91 16986.72 21725.76 60972.67 21853.05 44254.09 33485.29 26032.52 28671.78 28324.68 22605.73 19378.58 11816.4 35411.5 15538.51 44416.69 30078.42 52083.76 26815.23 21745.24 24102.21 29229.64 14011.21 Myristic acid methyl ester 332796.8 269729.1 226082.8 182902.4 169064 171003 129156.9 364134.4 106124 102793.8 85477.44 69371.72 297192.7 237595.7 196549.1 183109 166101.9 135762.2 141642 110709.4 345591.4 114855.1 101948 137468.2 117461.2 105543.8 110083 99741.7 82699.86 95825.63 94783.3 306932.9 91473.54 80974.36 79927.21 235311.4 198487.5 182831.2 174318.6 165863.7 129168.4 151730.4 344532.3 124399.8 3233.578 220457.7 203256.7 197295.3 154428.8 150515.3 120636 102014.4 372092.8 111813.4 14866.34 221073.6 203286.7 172240.1 169759.3 130670.5 140691.9 107890.6 N-Acetyl galactosamine 1275846 1504339 925139.1 1121748 960101.3 700166 836668.3 1921552 757600.3 893676.4 796911.9 715352.3 1769764 1281777 1888026 1313966 1174638 920538.4 965479.1 712605.1 91520.92 292534.4 12739.76 45795.86 52276.9 53684.32 23419.72 44766.77 18132.75 7698.99 15983.21 122612.2 77739.2 10772.94 45916.9 79108.42 127869.9 71997.42 97844.75 87230.24 12799.35 45304.42 34111.87 67489.44 49086.41 298015.2 222252 76079.88 19729.7 85449.27 39050.15 22188.24 87184.54 52385.71 111986.1 120357.1 158282.3 676.1165 925857.5 146829.9 52774.45 39079.61 N-Acetyl glucosamine 88408.66 100686.3 94112.77 95593.77 68358.1 46050.79 54088.91 136518.9 44622.11 54407.86 51610.02 36774.89 128580.6 124494 215883.7 108784.8 88248.95 75267.18 79531.98 32925.84 3874.406 254.914 88.8397 393.1619 381.3463 64.36546 41.08503 179.7964 87.14803 69.23532 73.67898 1527.613 288.8834 88.85911 99.10136 890.483 508.5235 121.1116 125.7902 304.1861 164.2814 293.8929 664.0707 112.565 1055.986 360.7881 1217.996 1143.052 470.7054 710.2354 245.969 318.2027 1611.639 95.79578 3131.201 1342.744 640.0135 258.118 616.4373 139.4351 789.8746 333.3482 N-acetyl-5-hydroxytryptamine 20626.04 20794.62 32678.59 23462.28 13453.21 10289.46 13177.61 16995.36 9273.786 5496.227 3313.578 4557.458 27897.71 30724.74 22011.05 15036.59 11812.16 15446.85 9858.894 3744.399 6967.835 1432.195 1923.827 1811.494 1460.888 1106.111 1081.763 1368.125 594.1242 2159.957 574.114 6238.704 1738.339 1724.848 1402.403 4280.734 2912.691 2486.52 3126.55 3308.519 2620.22 2389.671 15212.33 6035.94 14519.2 19444.2 14822.6 11120.4 11236.04 11067.13 9370.539 4891.475 13526.9 4057.757 20738.16 11091.56 16059.88 9633.024 10400.19 8928.535 7787.465 5631.212 N-Acetyl-D-glucosamine 6-phosphate 128517.1 132805.4 132134.7 133997.7 82585.8 61767.15 84444.03 167402.1 59521.22 55779.35 38770.7 36944.39 139928.5 153834 144679.9 130030.5 85160.12 97819.69 71411.94 34181.92 113644 59050.25 57985 63093.32 44488.79 60426.51 37815.67 41628.54 29385.94 61119.3 25944.16 181032 44800.96 55461.58 49548.94 106861.9 132434.9 87887.5 73598.66 73856.2 73431.62 85461.33 224299.1 48058.31 125025 176780.7 123174.7 88099.05 90248.69 87132.65 97243.27 51360.38 152160.2 27616.77 270053.2 147931.6 121373.3 82544.66 104397.8 89952.29 82409.81 56658.87 N-Acetyl-D-glucosamine_1 222908.9 262404.6 278341.1 227795.7 156586.2 148789.6 187757.4 188271.2 124323.3 162736.8 183252.6 131761.7 292895.8 274622 692545.2 203284.6 247628 204304.1 170362.7 93775.15 1428167 75430.71 47397.24 64311.31 60595.73 79208.45 49775.8 54795.64 73296.23 38099.56 24941.28 137411.3 95509.14 61623.11 82617.85 133374.3 97148.24 69739.74 96481.98 96486.91 44391.71 123021.4 163323 93966.17 216502.1 243138.5 228341.8 136810.3 156397.4 159753.8 148773.8 76560.55 202930.4 95505.65 375991.2 271483.4 281861.7 194820.6 123313.1 138550.8 196519.7 77098.77 N-Acetyl-D-glucosamine_2 50199.68 46959.93 59356.7 45522.23 54588.35 41777.45 66466.08 73128.72 32714.6 44815.66 37293.36 30191.09 83783.35 48868.16 135487.1 79052.95 53512.72 55175.01 50644.48 21211.63 47098.98 1593.765 227.0603 4949.381 2545.354 2769.507 10773.44 4556.721 628.4493 5044.508 1539.835 8591.069 2634.382 2340.119 1609.898 9060.365 4193.209 6580.706 5901.065 1924.477 1220.981 1329.786 30327.38 19338.72 32798.12 18169.4 7144.929 21411.6 25197.98 31095.76 14428.61 6806.918 19412.38 3438.954 41463.05 13303.75 24424.27 21934.13 27018.57 3933.389 10717.47 5023.449 N-Acetyl-D-glucosamine_3 82997.56 106814.2 73331.75 78002.88 58289.02 44007.13 61639.93 87394.42 33123.05 47093.29 75982.32 35185.99 125796.5 81333.8 117576.6 69956.23 71305.41 74647.79 53338.21 30515.1 304481.1 22899.47 8257.255 16089.81 18115.2 15028.7 14639.8 15230.04 12297.09 7321.389 9304.707 27966.45 14183.97 8740.44 9352.64 31182.91 26230.63 26634.69 20678.65 26989.09 9233.885 20719.56 35778.11 25867.38 69403.46 31753.51 56001.13 45092.44 28187.18 25799.72 19095.48 8499.878 80211.19 11146.32 88362.83 41041.27 57809.37 18789.46 23223.82 16585.29 41986.48 12118.58 n-acetyl-d-hexosamine_1 49954.86 55609.87 52252.88 44551.95 37391.54 29378.82 29685.13 77600.27 21423.5 26693.09 22975.21 16548.97 80962.18 70674.84 101058.2 57431 48312.91 39661.49 38917.91 16960.49 3469.92 843.9254 263.5144 28.75198 13.75898 55.65173 87.54033 216.4033 163.9071 62.90293 99.07485 756.1907 470.9975 58.37046 70.60942 1269.73 347.5359 639.819 462.205 374.3541 159.4877 224.98 872.281 351.2757 1169.442 338.3303 205.1002 1530.345 1126.249 819.1859 708.7692 399.3627 1452.421 152.2857 2809.545 1600.014 500.7317 161.2914 832.4785 546.324 527.08 85.07292 n-acetyl-d-hexosamine_2 3184090 2720000 3001853 2097900 2415821 1675521 1679737 3327177 1424530 1224506 1643489 1334108 2651103 2431983 3185305 2391372 1901989 2063485 1527737 989930.3 3032792 427494.2 383015.3 320997.8 332690.8 423015.1 295251 353306.7 3727670 326547.2 3991957 10958010 479892.3 355750.5 313218.4 7382238 595141.3 570093 447666.4 609335 4092887 321280.3 2200355 681543.8 1815383 1579322 1319883 1325870 1340091 777830.4 958194.3 714266.9 2500408 688808.8 2167370 1349266 1270595 1067941 1296192 941423.8 1179630 952221 N-Acetylputrescine 54927.56 41430.36 53991.46 34696.41 46688.39 23207.05 44488.58 51554.41 25466.58 18383.9 16207.23 20149.83 56995.91 58203.07 75157.14 49156.75 49860.73 32870.1 35336.06 14696.47 604977.1 39130.75 46970.77 51860.6 45452.91 38532.22 31816.59 40703.13 22948.79 23887.62 33749.9 111473.5 47752.97 31109.17 32423.29 117083.2 79095.68 79451.28 82508.15 40402.4 55402.54 63574.72 112676.9 58384.64 94080.19 110801.3 88758.65 66247.27 56829.25 59636.69 43929.51 39905.13 80131.42 29303.77 102950 80463.98 76720.13 52687.85 56436.27 36969.43 84868.82 35692.46 N-carbamoylaspartate 7461360 7177312 6097796 2486166 4428785 4209823 4390977 8735363 3636986 3506549 3187682 3104491 7644391 7089397 2647131 2197940 4368129 4036321 3647067 2764870 3765407 3908846 3843707 3637550 3606946 3574137 2794547 3306428 2662490 3188419 2465947 9446163 3689166 3188019 3147787 6380049 5179544 5167793 4775898 4551590 3832718 4170765 9326306 3389705 7726188 5805339 6061481 5340575 4659672 4066361 3691250 3911990 7714842 3136445 8445248 5862792 6216923 4066468 4358404 3880815 4150166 3896456 Nicotinic acid 232028 207283.6 213472.3 213322.8 144807.3 105789.9 106637.5 195525.5 79318.53 53685.91 49055.69 52408.44 229216.6 181168.2 208329.5 148410.2 107971.5 122679.6 97586.51 37562.62 62949.72 104024 65355.72 76263.4 86508.58 47303.08 59379.1 45784.23 22199.21 33370.39 22602.78 181808.8 56794.46 36115.25 37646.01 109731.6 60424.81 108104.3 94207.88 85682.42 45129.43 73837.63 139936.7 33938.3 139431 98114.16 118142.6 119331.6 85724.59 69235.67 46460.25 30228.39 159152.3 34438.28 168353.6 118522.3 83965.37 62026.34 100873 57864.92 77436.65 51512.4 nonanoic acid_1 1602587 1754535 1204328 1350646 1674742 1058917 892299.3 1380645 945400.4 682121.8 973391.4 51217.58 1843649 1853894 1985589 1331666 1178086 1333931 879623.4 531319.2 1027970 1082181 883349.6 1808159 1333062 1144811 815460.1 1116217 814298.4 807774.5 552245.2 2645651 1467654 1052779 949606.8 2653688 1720618 1990550 2238683 1819828 961858 1201619 3647315 1141447 2700553 2251861 1150744 1378642 1445589 1387799 931730.3 697337.4 3336304 722863.4 3733482 1797265 2708074 1601832 1507975 796389.4 1446478 783637.6 nonanoic acid_2 57035.86 46710.95 45403.11 30762.82 26402.69 26948.64 24743.71 56352.68 20176.67 15057.1 12883.77 12570.21 52599.87 46537.12 34237.45 27952.47 29686.62 27533.57 24228.4 15720.09 38802.65 14132.8 19070.8 22902.93 19930.9 14931.35 14444 15374.58 14092.26 16954.9 13038.11 52707.68 13285.76 15970.13 14258.69 40272.68 31620.66 29260.86 26183.46 23908.05 19720.62 22621.29 60184.66 19502.71 45723.05 44545.58 31557.7 27065.55 25466.21 26753.45 22504.02 15384.42 46931.56 17591.54 48876.43 36579.52 35650.14 28826.88 27269.68 21603.72 23925.14 16345.97 O-Acetyl-L-serine 12716.9 11035.01 11346.14 6498.226 9086.181 5637.61 6906.63 12620.33 3036.865 4067.481 126.7784 2060.713 10044.88 6878.911 6743.508 9652.126 11342.17 5699.25 5614.628 1727.726 14165.77 5295.135 2826.061 7456.824 5291.924 4255.965 3636.948 76.17327 300.4826 116.4186 2226.048 19266.75 12132.79 1532.697 65.56429 21106.31 26572.73 9041.154 5603.596 5809.935 3516.705 4179.889 11693.01 2440.841 11451.7 29744.85 6851.986 6600.297 4138.517 4834.86 2255.024 8518.734 20273.95 4187.52 20462.56 11459.82 8747.085 3348.886 7319.045 7970.079 6650.197 58.75166 octadecanol 200466.2 175516.7 160290.8 134352.4 113716.4 104318 29441.07 205788 76981.55 78131.73 66283.54 57975.35 196214.2 159998.2 108694 134343.3 120254.7 20532.21 99999.11 73468.66 31860.9 83515.48 69045.77 89941.25 79876.68 75011.16 69834.9 73456.34 60968.82 62502.69 67398.05 188831.1 62804.94 57468.63 61078.97 165049.7 142295.7 122789.4 121960.7 109253 87373.5 100946.7 204641.7 85885.86 188165 164819.6 160722.6 129330.2 110333.4 15943.05 89833.53 71163.75 207509.2 69666.21 62421.13 148021.5 159795.8 112418.2 114400.9 96857.7 108697.5 17097.11 Oleic acid 37631.82 6764.771 9113.829 16782.24 3109.224 2715.731 1842.569 34146.56 1269.185 4270.72 1929.232 1527.368 75143.03 10278.93 4035.385 2649.09 2614.442 2070.314 5671.436 9258.014 373079.2 1324.602 8290.107 10093.07 1765.539 1041.361 6250.354 6541.536 3924.198 5944.283 1329.585 4158.197 5040.886 7066.981 8785.757 22393.33 11651.08 17195.77 16394.43 17363.38 8690.014 11059.41 37527.7 4682.975 26858.39 23669.88 2309.191 2217.467 7198.959 1388.567 11027.56 3997.035 26787.21 7725.12 3433.635 23165.86 27903.79 20460.25 18487.08 1518.363 2668.325 1623.122 O-Phosphoethanolamine 98773.71 151836.6 306052.3 462016.9 280702.1 140137.1 636413.3 95320.63 126739.8 216555.7 171791 222781 143517 389905.2 725654.9 610954.9 162295 345071.6 304274.5 87427.09 3078790 405279.2 492285.3 327151 596000.2 317001.3 336632.7 351080.9 741283.4 522941.5 776770.7 1383124 628974.4 377587.7 435549.1 1048436 949912.8 488772.4 890205.3 530681.4 1094471 503381.1 1118084 478133 647080.4 1686240 793159.9 356172.5 545881.3 1726414 866169.6 367790.4 658363.9 333722.9 1143665 790095.1 617871.6 508830.9 474371.5 818367.2 712930.3 577224.6 ornithine 8352775 8816332 8632215 5623151 4623535 5369140 6648364 7927894 4716464 3494821 3998091 3475662 10982990 8857512 10932310 7811038 6705387 6297581 4886927 2852342 11938230 5056277 3965088 6047349 4999003 5234387 3096113 4531817 3378493 2967627 3288148 12511510 5509342 3566166 4143000 9783663 8618179 8363255 6499029 5779042 6695900 6766314 8479077 4554648 6962682 7585013 5548443 5319354 4703290 3937525 3313466 3391566 7230684 2538053 11998010 5482157 5019991 4161827 5093382 3498081 3653929 3424067 Oxamic acid 113859 98027 488231.8 404286.3 273150.3 330379.9 328537.6 98990.58 288419.4 42532.64 31669.59 258986.9 91883.23 477283.4 160111.7 69859.58 66798.34 327988.2 263838.2 31609.72 57759.91 19100.42 182871.9 42279.89 32646.71 25504.53 98101.41 39512.9 32602.38 205082.5 36404.69 431641.9 31787.83 314408.4 198459.2 87349.66 74516.76 42134.05 57386.89 152957.1 298769.1 61111.09 393447.5 24987.13 68767.51 413482.1 71115.71 46729.91 255964.4 252762.7 281678.3 123600.3 47198.2 147050.1 75699.45 71293.1 66258.91 235089.9 198888.1 199819.7 36830.44 154031.5 oxoproline_1 415285.7 302345.3 236224.1 104979.9 144767.2 123774.1 162218.9 418390.4 125020 93801.87 178397.1 89646.52 557334.3 231590.6 371133.6 376451.3 267798.1 145222.8 148110.3 59788.77 3366500 192225 144574.1 139619.1 141438.2 226566.7 102493.4 246579.7 71727.87 111286.3 119713.5 533870.6 406246.2 136794.8 105750.3 684191.1 384694.9 318903.8 236724.3 316536.1 294957.7 4863.688 635378.4 277181 481254.2 306950.6 368150.8 331402.9 233663.3 6526.708 90453.3 124240.9 567030.5 107003.8 237493.7 37010.81 629726.6 150270 188140.2 103404.9 301211.3 24417.79 oxoproline_2 4438242 3275702 2663036 1923813 2064697 1270718 2126443 3831202 1368236 1686874 1384846 1051221 4603052 2670931 5127493 3358325 2934686 1662755 1807977 893700.9 34815090 1779470 1319068 1779431 1966337 1712146 1309119 1977592 968424 1072736 1238398 4422181 2553241 1389272 1220334 4535994 3289465 3610955 3449450 2680856 1726458 3032961 4501628 2449023 5578264 3277168 3923829 3028390 2126190 2399092 1809953 1388610 3972091 1192650 6218010 4210944 3884708 2103603 1873432 1709963 3003739 1389464 Paeoniflorin 53004.44 56522.74 6130.781 6319.585 2655.879 3846.077 1373.175 31874.31 1559.255 18839.96 20253.8 589.5186 48407.01 1326.276 26863.01 19327.35 65794.39 258.1129 1089.167 16235.11 446949.5 2481.575 1539.797 6889.08 32754.01 18920.58 6316.302 6204.054 20687.86 253.7485 52676.92 19463.16 62385.52 1060.822 336.7894 32351.2 7367.875 35275.1 12973.48 19490.85 2137.902 9183.116 45352.75 16902.52 41797.38 4579.945 81466.05 29058.08 6026.348 7995.042 1253.737 4430.845 204598.5 1481.35 92848.41 62977.3 38975.83 14156.32 14849.91 598.2748 39598.04 2585.294 Palmitic acid 187589.6 125999.1 146853.1 106575.7 94202.16 68797.07 64536.64 214887.8 48487.2 50404.13 30003.07 38716.96 242309.5 142480 52303.14 116367 76365.52 72114.94 64934.52 43191.73 2295069 47069.28 39966.69 42826.32 106573.3 51688.45 31468.59 29889.64 20965.09 27977.46 34621.75 126799.6 34995.68 30695.99 29404.83 107951.8 77802.7 92459.36 76091.97 64445.41 41651.84 67652.59 163589.6 41397.93 116557 102762.4 86596.22 77992.04 65444.05 55292.98 49316.91 36627 144607.5 37759.93 145977 96028.87 97004.56 82846.09 67517.95 49978.16 70368.69 47744.99 Palmitoleic acid 87750.48 31895.98 64064.75 33724.15 32830.05 19362.95 19697.95 93919.39 11641.27 21969.3 2428.835 14775.94 140165.1 41010.6 11618.65 18475.27 25037.97 18812.91 18920.75 11144.7 3180955 8249.84 11992.09 14276.1 18690.01 11700.72 8371.037 9520.381 3353.787 9633.128 18052.79 34359.76 19227.19 12997.68 15108.46 24917.17 12987.14 30535.4 25853.57 29238.58 14033.25 22094.4 58736.3 9248.917 35927.05 27617.79 20700.2 18412.18 24707.47 19777.27 18961.96 5830.953 34731.66 9066.683 54203.32 30607.88 40439.15 30981.58 20493.17 9988.049 28508.77 14796.62 Pantothenate 51017.25 49142 54696.69 47309.2 39594.11 26482.68 32746.82 59589.86 26697.15 130363.6 3058.146 14404.54 64042.68 61953.77 134268.4 119476.3 20723.02 43213.8 25916.77 11786.1 1804797 19162.28 14655.2 16691.04 21018.27 19695.4 11639.7 16925.88 38738.52 14129.61 5009.154 55954.89 22612.26 9000.368 13103.3 35921.41 41689.02 26242.88 24134.65 32955.46 13805.3 20010.1 63723.67 19883.77 41666.07 62036.34 68732.11 42307.9 34283.46 48678.09 26211.58 20947.96 53434.16 11724.99 97936.81 36357.21 37715.25 21124.15 33469.37 28675.17 37759.8 26632.81 Phenylalanine 1784021 1605212 1610953 1073071 978305.1 926336.6 901879.9 1814013 801297.6 575794.5 617712.9 697716.2 1959635 1551812 1966408 1351776 1133116 960379.3 864701.8 462486.7 5679395 341742.7 247598.6 360560.7 369623.1 325885.5 210461.5 296988 186913.3 247945.4 257317.8 952602.3 522293 339273.4 307053.2 833239.9 832025.9 635336.8 568851.7 644487.3 321116.4 460774.8 784866.8 263561.6 641650.6 779138.1 731112.5 455818.1 440684.6 486195.5 332464.6 237098.7 793925.9 214054.2 1290439 548553.1 676105.8 362983.7 408735.6 359356.8 494639.3 283452.2 Phosphate_1 2439265 2275308 2305412 1337730 1163563 1539419 1434954 3059173 1685176 702402.6 1415755 1000795 3961900 2008605 2296765 1870009 1521966 1722909 1159167 511180.5 3070817 853054.9 695209.7 635660.4 620609.2 1050441 463090.1 764875.1 400619.9 621548 394611.2 2227998 1277118 547884 655593.6 1934607 1098659 940936.8 644529.3 1199542 1266499 13.89707 2729840 917601.1 1424530 1160144 1543816 1566903 1319448 39.35645 819467.9 839268.4 2303031 660343.9 1247338 399398.7 1945292 810957.7 1035407 771630.3 1090995 307571.1 Phosphate_2 3965871 3769033 3447497 3037173 2212757 2037012 2131124 4202066 1982943 1731190 1562486 1471517 4601808 3524133 3630103 2567028 2468541 2376605 1859619 1310516 3983483 1480863 1309330 1602248 1585729 1469897 1224825 1293939 901895.7 1202829 872685.8 3497253 1507969 1070071 1255846 2429214 2000632 2109762 1824018 1856011 1338240 1676191 3870283 1627155 3558424 2419171 2757438 2409400 2008271 1829534 1775245 1549584 3160158 1291602 4532831 3003844 2505602 1803157 1841116 1733200 1761344 1536300 phosphogluconic acid 31550.06 27544.07 27698.27 26535.76 24461.51 17154.01 20258.76 27775.75 12870.29 8630.494 6877.868 5664.234 28193.19 30408.15 18891.55 24792.35 20036.68 17490.59 15992.63 6992.911 205740.9 36520.08 12299.97 8158.834 8468.068 4089.692 6251.101 2378.381 2869.754 6166.981 2472.904 25842.15 5857.718 7151.651 3543.792 12720.57 15022.95 14199.43 12003.37 17282.97 5914.757 12824.36 35416.3 11711.33 29681.21 27456.95 21844.81 26023.55 21046.1 16067.82 13610.72 11823.84 36367.04 6290.179 47500.47 21153.96 20551.83 19692.74 15641.68 14084 14311.16 10213.14 Proline 24433100 22763370 23363740 15494330 13897540 11583110 14780540 22300040 13086930 9376037 10709910 10494830 28059620 18493710 26371560 19931930 16186740 13819120 10438200 6810764 17896290 13370240 11955470 12505920 11313730 11750910 7887221 10562340 10995850 10630010 15690300 33394830 16092310 11518710 8419655 34222420 17619590 17449030 15156580 17966500 14249200 6602900 28385400 12586730 20457000 20684720 16725210 15485700 13236340 5969653 11239050 8653819 24189670 8438752 27750010 15553310 19286420 13740580 13014730 9793453 12696710 8971373 putrescine_1 36307.49 19698.78 7395.916 10044.91 12456.55 12966.13 14286.25 9747.803 6015.962 2734.74 4799.457 11264.77 14030.92 7645.728 33698.55 33625.41 28720.88 12681.05 11983.49 3112.708 873239.1 5068.78 59.43513 1155.17 2606.282 2694.743 1379.803 88.46499 2786.092 33.22847 1230.345 14434.49 372.9465 101.8005 515.7525 7028.103 513.8164 2156.801 571.5826 186.4901 284.1812 819.778 2229.364 1865.092 4606.017 2119.213 15283.77 7220.816 4124.326 3246.665 1171.072 1348.242 20913.59 233.6465 27778.29 5458.068 1403.663 325.0044 5058.281 8398.901 12748.27 5671.623 putrescine_2 35638.07 29622.65 27678.46 22388.77 17405.7 15840.86 14055.76 36039 11314.2 8787.03 6777.829 6663.875 39273.09 34012.68 35122.95 22664.54 19152.17 17016.26 15077.13 9928.133 3883.558 9468.146 9756.189 14072.13 11106.45 8586.242 8843.361 8128.828 6734.344 8201.857 7758.629 35754.8 7749.736 7407.711 7006.671 29251.83 21834.86 21309.9 18611.35 14481.42 11737.66 13766.94 38694.43 12219.44 28792.38 28995.5 20397.75 19381.46 15709.66 13723.65 11040.79 8779.067 33229.34 9215.913 39767.09 21695.34 24865.03 19358.91 15817.39 13257.15 13720.79 10125.75 pyrophosphate 23960.22 24871.16 108485.8 476761.6 27508.65 234297.8 60095.78 28781.52 236078.9 124179.2 71533.31 195447.3 51774.99 103705.9 277570.4 22126.49 105398.1 400029.6 31639.12 30280.7 167090.8 29362.88 224552.1 96490.37 129894.5 84658.75 81026.42 105898.7 62664.32 260875.5 40529.12 707861.8 65792.49 257740.3 224922 54402.62 139722.5 85625.56 112600.3 129897.5 269296.5 1253.701 216756.2 58065.36 23984.92 96914.13 30646.8 77509.05 433233.6 1337.719 381243.8 164416.8 31937.91 178518.4 199823.7 223400.6 185742.1 30520.23 343498.9 290458.5 135160.9 198523.3 Quinic acid 61784.14 106919.7 68704.05 131159.6 87187.77 57898.97 59987.65 96083.07 130977.3 50635.8 97034.28 131355 121273.1 303175.2 155273.2 109470.3 80748.32 45476.59 106020.4 57075.19 43670.92 29774.1 106572.8 28996.8 122123.7 32486.39 14515.98 7444.41 5529.368 14086.27 6889.601 14309.96 12165.4 18339.54 19457.63 43701.79 22717.12 30840.43 42209.23 45865.96 37258.57 12615 42981.36 15095.97 28045.82 35829.88 216554.9 55769.82 19269.36 36287.79 37165.27 17214.57 39249.59 29084.34 158858.9 24411.7 58529.55 21566.35 127306.9 33614.36 32725.77 32459.8 R-(-)-1-Amino-2-propanol 346356.3 312906.3 390947.8 397785.7 323053.5 232151.9 262920.7 301952.7 189088.4 185297.1 186277.8 173297.1 388816 444694.2 452850.8 318033.6 264450.3 274352.7 241703.4 103798.9 2349037 129289.1 179395.9 181446.4 173425.8 191154.4 116340.7 179303.7 87133.18 183821.5 130419.6 434436 268485.7 196491.1 164473.3 421640.4 273409 292760.1 234030.1 254659.5 192785.4 204665.3 708732.3 271185.8 491510.1 597879.9 414382.6 340233.5 368644.4 344300.2 304504.4 230385 502870.4 213042.8 667763.9 409793.7 491774.4 360452.6 342944.2 284532.2 343295 268780 Ribitol_1 526270.1 123730.4 438558.3 242827.8 235260.3 150106.2 191010.6 638127.1 95416.46 123018.5 114130.1 93916.34 798382.8 515531.9 406289.6 281112 275151.6 191837.3 211578.8 87583.88 2573758 153236.8 169368.8 216877 178315.2 161427.3 151289.6 192841.5 84675.6 90987.52 112495.5 824761.4 207143.8 135009.2 97524.78 725498.9 607531.5 374932.6 389552.8 321355.1 264252.6 261557.5 552413.2 223151.8 686554.3 537630.4 362337.9 251005.3 231836.9 142888.7 183713.5 123870.9 580047.6 136099.4 637361.3 448381.9 464405.4 226112.7 243800.9 174625.7 258863.5 60221.76 Ribitol_2 60383.11 64438.1 54687.06 63840.74 44688.3 31826.97 30992.75 60705.99 24457.93 18028.6 22126.85 19384.84 84746.84 72269.27 78168.23 51068.78 39716.77 40645.08 26936.98 16983.7 126732.6 7041.031 5379.026 16479.51 8155.647 8211.712 6701.713 7445 3830.306 6129.811 3832.047 25012.49 7019.479 6180.215 5994.19 22239.19 11999.09 20455.65 14100.93 12192.42 5249.443 14769.56 30976.07 14046.75 33825.97 24829.14 19279.26 24625.84 19283.75 18531.35 12161.4 10085.5 27505.34 7802.195 50971.96 28293.44 25025.73 16001.3 15823.69 13339.27 13749.39 11058.04 Ribitol_3 131575.9 127413.9 84784.16 99957.51 101749.7 60873.78 88986.13 956677.2 59622.26 249820 64170.94 46582.17 1172781 89296.28 125953.7 118826.9 57538.52 73548.44 49475.11 187024 3758426 279054.9 292332.4 337784.8 306917.4 287117.4 254347.1 340415.8 170140.3 177462.4 211247.8 1166975 379125.2 263195.2 205264.3 1028825 859412.4 550730.1 584305.1 106998.1 434887.9 422892.7 811127.6 366109.6 1007413 753851.1 551094.9 384272.6 385866.1 284434.4 315285.8 227101.8 853966.3 235515.2 939056.6 663171.2 666640.2 348929.2 366800.3 292568.3 411470.7 33498.51 saccharic acid 274640 54629.93 50778.41 77551.43 52008.72 36596.32 40075.46 436463 21754.25 10791.86 1081.604 14629.79 641459 55696.89 10562.03 16478.03 4725.667 66754.68 58440.12 13161.08 674447.6 30621.1 11479.79 31411.92 16589.42 13159.94 19655.52 27800.82 11006.07 10919.23 15910.38 24820.05 29931.18 25213.62 11392.96 73683.09 63337.42 42123.77 55705.96 43959.81 12945.31 32491.01 30777.03 19740.98 48431.93 30179.63 29201.71 24139.25 30447.47 12044 9242.563 6530.82 67726.78 7513.253 48489.3 30483.88 48838.96 26844.92 24527.71 18004.39 15491.95 23365.29 Sarcosine 21277.96 19504.36 19597.01 43983.96 125.6667 19088.31 80872.39 17535.67 9782.175 5622.295 6831.42 146.1761 23071.77 18004.31 18361.84 9419.4 20853.29 16221.26 8960.631 15945.25 223734.3 38141.19 17054.83 14958.46 23108.64 28203.24 13869.73 5200.771 7956.972 29983.63 36215.73 43866.77 24605.67 30080.07 14080.57 45398.63 69353.5 65889.66 38090.94 54772.57 37651.84 16434.51 180776.7 26387.48 102958.5 113663.1 54540.62 56054.96 34510.98 44.05532 82170 59457.07 57339.71 24838.81 364371.6 92805.3 80825.69 35792.2 37685.21 27548.42 30986.03 36653.77 Serine_1 27799.74 22836.42 16664.71 19954.13 15801.53 12458.1 9236.957 24577.1 9478.235 18609.21 3718.966 4171.071 17388.05 28954.06 19195.11 10720.71 12953.44 13502.28 9142.609 6505.128 95241.19 4692.905 5019.156 9136.938 7087.617 2307.662 4161.828 2256.438 3339.435 2196.754 1981.708 15596.82 2669.548 3018.333 2834.006 8616.218 6517.489 8747.931 16430.6 4628.313 2923.688 17953.63 13014.39 6276.4 19138.96 16647.88 9519.44 9265.563 8192.943 22452.9 6266.769 3847.604 11574.49 3333.623 44752.3 21032.09 7452.235 9252.722 5633.422 7015.905 7743.544 15084.4 Serine_2 1511192 1740894 1438629 1021795 1018346 965017.3 932967.6 1635961 781113.3 734039.1 696606.1 600589.8 1780697 1321842 1550572 1098163 1108682 993743.7 814792.9 401944.9 12192570 380446.5 401805.9 342337.8 473767.5 343367.8 251998.4 346364.8 172981.3 306177.3 157953.4 1079179 529111.8 294441.2 344918.2 770084.8 677800.1 641662.3 568845.6 484194.6 369200.5 436431.3 1037678 609682.5 1072206 784985.7 749509.3 597347.6 656173.9 462919.9 448301.5 409517.8 1045932 379327.9 1427332 678936.9 769874.1 533003.4 478895.2 423672.6 527251.4 397051.4 Serotonin 54218.14 64339.64 132097.9 143096 21691.29 46635.26 51929.32 72243.59 48915.78 42014.32 19311.2 22143.27 57332.26 149895.1 114739.7 110746.3 107569.1 103978.8 36176.72 20072.57 8841.922 237.9732 305.1164 151.7293 427.3876 320.1938 186.8877 290.8699 84.59492 513.8195 211.1934 630.8109 313.8238 128.3735 123.5348 462.9524 1081.652 96.93152 401.4021 587.0402 221.557 317.3248 8643.523 548.7979 858.3428 1354.018 665.4124 386.4812 1884.821 280.3101 5459.198 705.6484 3376.526 438.3576 1012.783 1049.492 1046.906 520.808 1107.072 915.8198 2392.222 380.8725 sophorose_1 119966 128284.8 18934.56 67585.45 42797.89 10706.75 38538.86 75139.45 12487.78 12798.52 803.5924 8553.598 838.8199 27345.18 122589.8 73981.06 4164.268 9878.376 40385.72 2220.878 11651.39 192900.7 71023.75 163148.3 25934.28 91885.77 35617.02 133046.3 66580.14 51290.66 82089.96 199330.8 153007.9 69671.09 69639.95 238378.2 479453.8 304906.5 314377.9 559907.2 82573.34 192570.6 185093 55464.99 371876.2 84138.41 111990.4 53422.35 67325.51 6850.66 20874.5 45201.43 471612.7 8304.284 50045.74 58965.57 129431.3 4410.315 24919.37 17998.24 20601.44 18649.66 sophorose_2 99381.45 31816.45 163141.3 12788.84 529453 10058.32 335669.3 137640.9 28376.53 462120.5 267918 178778.8 156263.6 21710.14 1035313 179976.8 342192.1 49955.06 460432.8 6816.287 516721.6 18611.12 11026.54 196918.6 21192.15 31919.5 9279.896 57414.95 121485.1 4301.119 2553.656 96438.66 20032.03 10386.83 10792.89 173912.8 398342.9 114683.6 36466.54 19919.21 5177.359 37115.53 58739.33 27197.09 58369.47 747336.3 33613.04 45304.68 19515.09 247475 39574.88 10552.58 456534 139288.8 699533.6 77996.61 524590.9 21482.09 37945.19 137944.6 723588.8 7444.834 Sorbitol 282364.4 188838.4 112451.4 66077.37 115045.1 87355.67 27722.88 172275.1 16020.77 12533.23 5989.492 4289.855 151232.8 74454.06 33304.02 24885.37 21777.44 19931.72 27979.52 45827.69 1956965 57099.36 21114.31 32214.56 21478.46 19394.36 11066.35 19232.61 9518.276 9707.715 2778.905 67330.97 50983.14 28257.12 26660.72 76025.19 50978.82 73363.03 61978.29 49708.3 9658.051 53018.82 92926.91 21465.1 78640.15 103043.1 44893.07 49553.5 63250.42 28805.13 22560.98 14459.49 156886.9 29112.2 30864.51 74262.19 117740 59753.92 65828.24 36773.3 18205.91 34698.53 Sorbose 72352.13 273686.9 256289.6 348445.9 292874.1 205940.1 347689.4 223345.2 178236.1 92266.23 151919.8 132698.9 152767.4 383181.5 348764.3 74375.77 268852 182957.3 40298.05 85136.05 8764729 152050.8 89242.37 122453.3 69620.91 101792.2 64122.55 68965.84 54325.28 50182.41 22884.2 267668.6 118115.8 89522.04 103566.3 191590 112942.5 123012.9 104717.9 87067.37 53096.86 32807.76 311385.2 130972.2 224560.1 279926.1 266343.6 221167.2 200360.1 242267.7 170459.7 98648.58 60877.96 109242 487172.3 283450.8 258063.8 292495.3 212961.3 165677.7 224865.9 124368.5 Spermidine 134545.4 149751.9 170402.8 139174.8 103322.7 139164.1 36550.38 120000 130084 66294.52 80720.88 48626.84 115972.3 187030.4 57170.29 157939.6 88918.23 36847.18 81088.05 38196.07 56650.75 108139.3 56746.19 53502.61 66750.7 121205.3 35154.57 65752.8 37022.36 53625.57 56694.59 161595.3 82277.69 56798.25 63581.29 111559.5 113610.6 113758.7 87511.8 106090.3 83889.77 78032.38 197403.5 90755.02 147375.2 206654.8 96461.65 174805.5 147856.4 13238.8 129022.5 102487.3 119638.6 70272.74 57685.61 115521.5 124560.9 102770 142863.3 96924.55 130584.4 23876.41 Stearic acid 124280.6 54504.29 74179.96 79124.49 28378.14 26948.86 10521.89 138219.3 6637.552 47903.05 20869.35 25611.07 153503.7 103182.7 82248.34 20872.77 30845.44 5858.759 99109.95 30210.75 25614.8 7749.819 27948.01 45790.39 74699.82 13054.24 28647.25 30866.38 31759.93 24478.88 5981.958 72838.38 31039.54 19098.48 22542.85 100250.9 107685.5 76269.88 58895.09 45637.03 34032.31 48251.66 106267.8 48247.63 93715.95 194460.2 11302.81 23243.99 58441.92 3943.005 40054.39 34359.34 157659.5 38390.05 8209.72 77834.05 117322 69125.27 63241.15 36643.09 55967.18 4960.385 Succinic acid_1 27496.13 18323.37 15515.63 14597.62 14057.32 13766.68 9496.329 28525.62 8241.499 8520.544 7540.624 504.6158 23213.06 15703.69 14669.39 16484.55 14048.82 8789.694 509.3221 9699.845 48588.46 10455.86 9702.49 219.4589 10752.35 9701.796 7079.744 8896.001 8249.292 6819.512 10181.59 29599.94 525.0521 5799.671 6302.73 21396.55 18883.46 17416.32 17673 427.2309 8861.799 51.89072 30104.62 12302.59 242.4796 17810.19 18055.64 16777.39 13855.61 62.67676 8430.239 8982.355 30514.8 7731.999 27144.73 21847.61 16348.25 16789.32 15102.61 9391.296 13653.28 9949.158 Succinic acid_2 10324.53 5465.617 14204.51 10890.97 6657.041 9302.901 11880.71 10768.47 8913.254 12192.23 16508.03 15382.55 6961.317 7427.725 6539.013 5245.724 13668.15 4960.096 3247.911 6966.601 1602.715 14544.18 7047.076 5435.508 6974.814 15359.89 7371.54 15172.55 16744.48 15960.67 9705.653 11696.77 15723.96 17155.83 9764.809 9826.77 9119.764 14056.82 9696.35 14759.73 11809.56 5064.718 6659.173 13306.46 8733.535 12246.85 3978.226 6180.578 2737.234 2616.042 7765.324 6039.271 6456.825 7378.809 3692.109 5261.469 6615.531 9913.191 5786.793 4468.613 12055.6 9509.047 sucrose 866726.8 480882.6 717334.8 793124.9 481292.6 254536.5 344190.9 569779.5 290399.5 108999.7 100213.2 227016.5 672348 637912.6 849389.4 744433.3 301830 30928.22 351360 137017.6 81098.76 24945.53 3778.637 33366.41 1315.615 25578.35 1648.522 24549.8 191.3531 30660.83 691.7994 66106.78 1481.807 574.4927 3513.232 2449.21 56395.79 72988.11 36576.34 185903.9 1451.078 61092.51 259314.7 75508.02 198002.6 297896.7 129706.5 124770.9 133549.6 58917.25 163176.5 87784.33 197821 52951.81 189248.5 183843.8 190742.8 75157.85 142487.2 80342.94 5953.166 74174.56 TARTARIC ACID 220454.2 294010.6 230201.3 317314.3 262259 129866.4 116091.6 162530.6 92926.41 110917.5 129906.6 89854.09 258493.5 380961.6 240143.3 151402.1 160940.6 168016.2 150256.7 65097.87 456426.4 337054.6 293871.8 325850.3 218848.8 201673 51329.91 240198.7 114931.1 233115.5 77925.7 444851.9 276793.2 286537.3 228384.3 360080.9 411246.2 361534.8 367800.3 478975.9 269562.3 311276.5 658702.6 198417.5 552168.3 488977.3 385694.4 276997.5 417421.6 211591.1 226347.9 128033.7 500007.4 183474.5 557200.1 417418.4 540354.9 259871.7 327206.9 218514.7 260133.6 185880.4 Taurine 7074992 6870589 5098847 5331517 4102430 3318184 3462268 6929609 3817178 2455843 2432548 2162541 6191338 5789782 6865035 4668431 3899540 3760200 2772825 2072724 3717670 1705134 1045814 1119468 1532732 1348868 929506.1 1244895 716720.1 1069925 589872.8 3512502 1437002 830651.1 976404.7 2667739 1848936 2351037 1793599 1890053 1429895 1658785 6005904 1334024 4088696 2405726 3957130 3057720 2296329 2182620 1954885 1588388 3416940 947269.7 5880288 3515857 2860649 2112370 2290616 1715565 1963682 1865403 Terephthalic acid 84542.49 68522.95 54704.36 47247.1 37631.29 34079.07 25289.5 89959.27 39767.55 35191.43 27713.75 26250.52 84336.59 59685.01 53221.95 46268.52 35231.78 28535.84 23387.68 45258.7 119254.9 49479.84 42231.55 53080.61 39810.66 34511.52 33940.7 29480.47 24110.33 28943.98 28277.97 82118.04 24740.2 22911.93 23177.85 57327.68 45308.14 46789.34 38112.29 29210.39 20339.36 25107.32 97400.08 45801.74 69633.56 60105.42 42843.18 46193.1 31566.42 27230.99 20224.58 42297.21 87137.71 39579.68 85272.26 51885.68 49639.77 44885.75 40744.11 24620.13 26831.65 46094.37 Threonine_1 33840.29 29122 27521.31 25087.82 19372.66 14726.96 14568.79 29214.2 11621.12 13190.11 7106.482 7644.61 32775.34 26528.71 31800.22 20365.22 14914.34 13166.61 13373.69 8015.079 34915.39 5097.655 6048.051 7732.646 4877.534 4745.033 4778.526 3068.521 3937.897 4737.543 4742.199 18026.42 6984.248 5252.325 4166.987 17031.83 11628.53 12583.72 12230.14 9154.719 5344.271 13580.11 19673.3 8174.976 23855.59 21315.04 11854.35 11361.69 9058.858 17096.73 3963.697 5405.256 16489.88 4952.74 30930.16 22788.32 12638.31 11249.33 9302.563 7035.979 9697.617 13528.51 Threonine_2 2280283 2018256 1976304 1669189 1497263 1117816 1279749 2373477 1123361 967504.3 1042055 860101.6 2387944 1725247 1955113 1656144 1398833 1152622 1252325 612658.2 13317190 644504.9 553861.3 392880.5 557843.4 735640.2 388013.3 518328.5 228283.2 563825.4 290274.1 1724358 820427.4 667282 573454.6 721580.5 964981.7 1012176 606550.9 1039559 616391.3 661674.9 2463310 974365.9 1336894 1239872 1202154 1004249 743221.6 734376.9 929485.9 637328.1 926739.7 432745.3 1610747 1150422 1058639 847079.9 747414.9 519680.9 787252.9 923374.6 Thymine 20941.56 19967.6 20675.79 20365.84 11071.42 10195.75 11200.72 20249.07 6625.865 5295.489 3672.98 2837.7 15934.72 30418.18 15702.49 16941.06 14512.19 16206.28 12125.96 6158.5 6602.663 6468.397 4175.351 7379.786 6841.5 6428.852 4577.261 5200.714 2352.979 3825.095 2195.496 19310.92 4943.528 4827.101 4197.033 15247.14 11670.46 11441.13 9189.984 8802.137 4500.413 24.20156 34181.21 16435.65 24682.2 24234.18 20852.03 18234.45 12601.86 14025.34 11511 6577.369 29103.53 6129.416 42903.41 22816.54 23974.04 12837.67 10576.51 10536.16 15508.87 7287.118 TRANS-2-DODECENYL ACETATE 243555.1 213291.1 187639.2 172989.5 159360.6 131743.1 121972.4 247031.6 90097.98 87154.66 77393.6 66664.86 232481.2 186795.3 176047.8 172535.1 157158.5 119504.4 114818.3 95362.76 324273.4 87366.52 83435.33 113956.3 96868.6 86291.65 83968.16 77185.76 66731.32 72739.21 69157.97 213544.6 69470.09 66141.37 64554.2 188457 155804 158153.4 144218.3 122987.7 98166.48 122712.9 250598.2 103617.2 210562.3 181817 170108.4 159327.5 127797.6 127995.6 100438.8 89029.59 249924.3 89038.8 248826.2 182089.6 180427.7 134596.6 131394.1 109263 114913.2 88069.73 TRANS-2-HEXENOIC ACID 5690640 2431557 3897367 3632976 3145249 2700768 2591510 3357723 1500599 2266026 1158996 1112299 2753077 4034901 2567597 2874352 3037645 1260404 2489453 2566641 7230961 704146.9 696943.5 710994.4 2551691 1746180 2267202 1868706 2026860 1804948 2103452 4989319 1154430 1807157 1719925 1487452 1469390 3368159 3444093 2398273 833214.4 2636803 5207076 2406106 2340087 2107819 3689076 3003805 2718550 3023686 2517263 2184550 2740832 2271256 3442007 4677813 2913161 3244645 1251143 2676265 2539945 2548302 Trehalose 12546160 11177990 6019813 3588334 2609782 6061740 4682885 11066170 4796126 4770891 4825286 5435931 11314580 5451820 4025352 2977340 6498113 5883119 3411003 4088800 13449970 2037459 2378995 1859242 4362507 6211129 5843444 2182974 2129047 2044327 2300170 4475621 4210175 2057827 2006059 6554399 4079330 3231729 2959544 2707125 2267838 2352559 5768565 6444591 4830401 6495474 9097546 7275742 2519898 5827614 3553562 6633244 15764410 5006667 12425260 10129050 4752082 6855203 3472736 5921265 6105476 2362915 Tryptamine_1 3482478 3290012 2201406 2598062 1293204 1190632 417478.2 1954325 1145939 1186034 1423035 934803.6 4111203 3124354 1305217 1991094 970603.5 335501.5 1496697 537488.9 3942709 565525 872851.1 640927.8 855846 285471.3 672747.4 960365.6 505083.6 779264 239438.7 1526355 1526019 813672.2 450022.3 1359970 1275129 1172115 1538770 1469210 1087757 838469.8 1784595 2054105 2508363 2390635 982281.8 1546520 1187390 184002.1 1896654 929141.5 1243544 692415.3 543983.3 1507275 1869907 1120172 1210116 1230668 503881.3 309729.8 Tryptamine_2 100284.2 112942.7 121193.2 68994.91 65814.79 39622.47 44463.02 115069.6 42229.7 43624.13 36236.59 37303.39 166630.1 129741.2 163122.8 116606.8 62953.71 82745.73 58042.32 12007.03 131.9796 94.79683 202.7164 60.28601 318.9018 252.1671 70.59981 252.7175 65.92324 304.7304 59.90117 1202.566 411.1535 176.3533 394.8031 368.0668 437.4536 706.1807 587.2367 722.6198 40.34106 621.517 16093.78 3449.83 9334.775 9137.512 7678.265 5075.77 6596.299 5161.999 5590.944 4033.958 9025.99 2500.374 12977.88 9219.95 8583.676 6085.92 6397.998 4267.862 5727.48 2497.645 Tyramine 6556.461 8249.929 2397.404 2328.956 1898.794 2672.558 772.298 13721.35 600.2888 776.8408 273.9348 349.2265 7346.292 2958.415 1949.315 967.1792 1348.624 1186.845 929.8861 2546.863 323445.3 873.5801 321.1548 203.8281 695.4727 7.30625 15.90005 279.5426 8.930567 769.2073 26.63403 970.9781 303.7067 81.25376 195.2208 18.20313 610.4149 869.6281 779.4026 526.6907 6.774414 968.3875 1562.955 225.4948 5499.262 505.3779 1977.288 1669.262 792.2921 3.812744 1681.641 611.2266 2303.854 621.9127 668.0919 2036.372 281.4125 898.6574 1253.265 797.1675 17.48613 2028.018 Tyrosine_1 17942020 15635520 13622060 10348880 11850020 8630168 10594360 19114290 10449020 8899214 9949950 9485346 18610510 14508340 18130010 16639320 12280210 9060634 10204770 6510189 13411460 3949624 1100965 2130193 3192176 3293061 1700026 2545887 1077812 1114277 1239855 6296572 4444275 2124606 2749255 5583170 11412130 3752452 4465324 5151494 2137293 3230566 8783507 2981198 6373229 12950570 9983525 4746712 3775396 5119076 3343822 3698777 11023350 3301610 13599710 6197846 5333090 2985883 4876057 6430479 5291171 5472608 Tyrosine_2 99827.98 121386.3 101516.5 141255.7 162964.3 77848.3 104797.6 110128.6 98538.5 74584.99 50528.13 46929.04 92324.63 159988.3 210425.4 192421.5 120544.2 78539.66 86069.47 49851.77 219870.3 14084.45 4944.793 20391.99 14958.9 10859.63 10501.35 6578.698 2763.91 4768.661 5264.323 17981.42 13494.81 8750.142 9857.506 16915.44 26935.26 14040.58 33472.9 15871.9 6706.34 49905.29 43926.34 12194.41 28131.34 93000.02 76750.19 26799.22 17362.47 114295.3 17287.95 19882.15 25202.23 13049.01 135191.1 52363.88 19090.49 15308.61 22810.11 44073.89 38278.77 52433.57 Uracil 158139.4 157331.4 121763.2 101009.7 67190.48 66673.32 58846.07 131537.4 40269.93 42240.34 33891.32 37345.94 177577.6 140924.5 127593.3 84270.55 83314.39 84162.86 59870.25 36386.66 65457.85 22255.73 18219.24 25744.83 22439.7 18153.39 16612.37 19156.4 11393.02 18594.89 12136.69 75509.6 20975.63 20107.84 20371.88 51295.93 41426.92 36428.29 30932.42 26110.05 16078.27 27392.24 94715.69 36940.04 90593.81 76046.6 69679.22 55448.81 37262.98 46395.01 31307.56 26007.58 85930.48 31729.37 131222.4 86528.81 83314.06 44034.68 34476.32 36439.13 43914.27 21730.97 urea_1 103586.6 65312.04 33608.45 20598.44 19020.81 17145.01 22179.58 129095.2 19291.41 6083.422 12879.01 6855.495 37255.11 18937.04 40682.04 18993.32 17603.07 10825.08 22276.86 9141.214 104626.3 18154.84 22114.04 12348.47 41607.54 26892.45 18026.68 15324.86 18337.42 7775.587 23606.6 75123.97 89074.98 17676.62 34230.59 105285.9 28905.79 31003.01 11742.72 18317.09 20408.01 499.1914 64698.02 27075.05 45089.43 103786.6 88152.51 58855.2 40431.32 1199.117 34143.04 32065.8 55605.73 9460.493 33351.14 11425.89 29860.13 17832.53 30539.21 17654.16 48860.89 22148.58 urea_2 560305.4 399491.3 400938.6 479667.1 273246.1 170703.5 290982.9 445429.7 121814.5 145405.3 91192.73 75043.97 324444.8 260767.8 321217.2 224571.5 231819.2 176999.5 153018.3 121138.5 1921060 408686.1 115042.3 249066.4 484715.6 304996.7 296620.6 187600 335907.8 72930.38 407735.5 465616 199675.5 126912.1 160846.7 468581.3 394148.8 356204.5 251325.3 217451.5 122697.9 289823.4 532380.9 423216 505010.8 280111.1 414719.4 359846.1 192621 598438.9 258042.6 175660 475413.5 110633.4 771510.9 415386.1 204983.9 235574.4 320536 254601 215884.3 562931.8 urea_3 573316.1 405185.5 422197.3 490221.2 283937.1 176179 303616.5 447242.9 129361.6 149675.8 93430.28 78214.77 327872.9 277262.1 323311.3 232521.6 236547.7 181270.3 160402.9 122364.8 1899155 410386.4 123000.9 258082.2 478926.3 307180.4 300849.3 191552.8 4140.844 75865.91 7508.7 473736.1 202117 134186.6 170657.1 452081.3 402462.9 362112.7 257790.4 221057.6 127984.4 289823.4 559824.3 429024.1 507023.4 298071.3 426210.1 368015.1 195395 603440.6 260083 181122.4 19128.74 116292.3 779516.3 429355.5 212198.2 248595.3 337641.4 257553 222158.4 564412.3 urea_4 103586.6 65312.04 77843.34 53838.51 40946.14 41345.62 61330.42 127476.5 35720.07 5661.606 41238.69 16813 113229.4 39752.13 54165.67 55695.12 48134.58 44264.97 34734.17 8207.383 386971.9 78117.38 32897.13 34168.62 70153.29 94947.1 42774.58 52905.99 67063.79 18036.15 72014.59 126647.7 21249.95 31810.35 41432.2 195564.1 91933.95 61767.61 32040.76 63377.44 68910.73 39.97305 175787.6 87261.51 73613.52 73960.59 93125.69 96062.11 54617.67 13.14414 39347.47 39849.59 173916.2 23216.32 63910.41 19058.87 93040.34 39428.53 84264.48 34287.33 56991.46 14561.76 Uric acid 4554883 4130004 3828693 2000788 4265877 4129947 4482623 3330833 3486298 2738936 2698592 2799272 8439773 3675037 3873087 4839039 4009817 4724874 3332095 3434989 4063643 3678561 3431764 3431742 3003160 3063018 3327490 3513037 2493644 2403542 2825724 3823491 2403730 2190849 2513795 4031193 3296299 4707213 4490962 4098148 4050421 1569772 9388812 2994722 4354799 4199644 3626778 4835583 3871137 4834202 3901907 3050373 10123650 3041947 5041266 3717864 3304736 4045946 5336784 3699980 1114354 4248828 Uridine 5'-diphosphate 47076.02 43522.86 49113 6395.189 19772.3 15080.3 14676.96 40960.47 15720.32 11314.52 6589.881 2731.494 50521.8 51926.57 27780.55 29868.03 31943.71 19887.85 11573.49 5485.989 139019.5 1783.178 2770.34 2848.251 12803.43 12446.03 9106.861 1211.462 1503.514 1650.618 313.2835 38190.04 1684.161 1577.957 3491.102 44173.79 10384.26 5539.088 4602.426 3562.205 1653.029 3033.511 85404.59 14774.94 109635.5 94762.68 68043.11 53028.37 42666.32 26500.73 23418.44 18690.56 91300.46 11225.39 124058.9 68201.18 78833.5 36364.19 38121.33 28091.97 24023.94 11435.23 Uridine 5'-diphospho-N-acetylglucosamine 51595.53 50834.29 39702.02 35149.09 29022.68 15041.93 24334.64 62547.46 18956.49 23986.97 20077.88 18060.69 80031.39 38435.06 74849.01 45500.49 33272.25 29920.66 25721.95 14670.65 122168.6 12253.92 11270.97 17494.73 15543.2 14242.34 6184.607 16239.66 6696.73 11050.3 5605.75 27212.33 17981.4 13193.11 11511.88 57216.71 27095.71 24448.35 21520.49 17142.22 13138.22 27143.62 56073.59 28613.77 41648.79 38018.59 28890.1 25613.08 22588.09 29911.1 26841.81 15869.45 47016.31 14922.18 55068.35 45753.35 54653.31 28220.14 29324.94 17256.48 33370.07 10273.55 uridine_1 54246.69 41336.96 52206.43 43812.37 155955.1 25089.38 32013.32 52855.08 100119.4 17657.24 20002.05 90217.37 65728.27 57728.64 53800.8 50683.89 24209.2 113424.9 106578.5 5053.944 108945.7 7498.98 12010.05 26436.29 19720.39 8228.068 12279.57 19809.64 4819.965 14166.92 4150.235 51252.19 26355.95 11342.21 8987.902 22388.53 30211.93 19981.82 26015.59 33626.23 12443.02 24555.16 99841.42 14802.79 67149.09 29913.51 49646.17 40433.89 14004.82 25460.67 57290.81 20950.69 53145.86 15066.05 46372.27 74822.63 25283.28 12470.38 13725.29 14026.39 28725.48 10111.43 uridine_2 21738.38 21290.02 13215.2 12928.17 6134.032 3968.396 12.5501 27069.35 240.5619 5525.329 5793.595 83.75386 35193.01 11440.96 18547.67 21259.31 10728.69 5399.556 4066.007 3506.152 11473.53 9149.275 812.1638 8163.775 7460.351 5226.203 606.1876 4185.472 2140.545 720.0771 1281.353 17051.82 4193.314 946.7894 875.4294 11713.77 9644.275 7022.581 11993.32 16159.46 440.9532 7429.631 17517.08 3728.855 22035.24 10403.25 16695.6 10082.48 8195.368 373.7263 708.2617 2338.119 18624.51 459.237 23976.76 13371.54 14428.51 4419.602 8229.634 2799.726 8918.146 132.9891 uridine_3 497109.5 509928.7 536782.4 440066.8 396717.6 249348.1 287083.3 475020.6 161422.8 153899.5 162528.1 190741.3 588130.9 500619.1 616235.9 431149.3 290647.4 294047 244044.3 121140.3 773304.1 158352.6 154571.6 170127.9 169840.2 169529.1 155229.5 244666.8 59849.43 189395.4 30893.4 478374.2 289174.8 169104.3 210797.6 217425.7 279666.9 428482.8 362589.2 231874.1 180851.7 314156.8 574813.4 227909.5 755938.6 406207.2 527811.3 548878.8 231391.9 317482.9 216067.9 301560.1 517783.6 202803.1 868318.1 554523.8 552767.9 194695.7 212087.2 210585.5 278658.5 173270.1 Valine 5774092 4541928 5225451 3736095 3879947 2908902 3156270 6347951 2863347 2464375 2221271 2091890 5199061 4733944 5120230 5964106 3714419 2360392 2631456 1785896 34294170 1203403 1210834 1238886 1622956 1443758 979956.2 1413760 916482.3 1209990 1172323 3357350 2351134 1540251 1370902 2717932 2642537 2300711 2065053 2351222 1453003 1126734 6238784 2283199 4360340 4117057 3286773 2966448 2877812 1703457 2496185 1725059 5032805 1596861 6609443 2645498 3995779 2608093 2335378 1942837 2951117 1814638 Xanthine 15735.68 12962.59 9207.993 9687.126 6380.837 6384.291 10168.31 16437.76 3826.089 2505.8 1275.237 2583.84 20035.74 13908.47 8677.271 8536.388 4414.042 11937.67 4675.521 2568.279 36542.14 24967.3 10311.27 5819.815 42339.67 33815.47 16645.11 9531.348 8486.255 5873.234 5103.9 84680.25 11893.62 5895.082 18811.47 26166.81 26117.7 12222.7 19092.56 11492.6 12529.28 11211.87 39198.31 12524.98 28932.36 18119.33 130970.8 51720.7 25211.15 34782.15 9675.581 3878.843 21853.52 3974.183 151239.6 35391.45 18205.27 8109.685 23082.51 21362.33 17602.19 27311.2 Xanthosine 570.5988 1137.92 36001.83 219.8293 1171.191 525.705 501.6617 1143.398 1265.746 801.0398 516.9705 937.2673 1399.146 4171.206 1532.708 1215.767 4169.317 1760.436 2150.97 963.3323 31852.3 16.55967 15896.81 1898.157 4865.403 123.0656 2838.523 7208.302 3392.619 9862.684 1897.151 16034.81 5061.054 7736.202 6073.782 2149.524 6471.797 8537.732 22418.01 5576.157 18941.79 99.1312 17328.69 2015.113 17695.72 3853.948 22121.85 9564.897 258.6024 640.5638 4490.325 10610.13 5359.004 2215.266 19792.52 13182.61 7001.024 5298.947 2875.234 6153.466 5211.905 198.0626 Xylitol 7705.832 50629.97 94612.84 13583.98 101117.8 119992.4 57613.53 22632.69 222994.7 2685.776 167823.5 49564.75 31893.45 23747.63 99068.87 20201.65 90356.47 13790.06 26173.56 4171.103 124696.6 164239 45010.92 17058.57 59446.51 155812.5 96013.16 110909.8 70004.13 13711.37 13585.1 505760.9 58612.29 1858.65 32821.91 185638.3 87092.61 35956.95 51150.38 20872.29 27963.8 40194.2 52878.49 22255.02 89945.55 22223.85 102101.3 139275.9 28845.22 62304.59 21127.68 13883.42 93317.03 3285.051 185161.5 153835 33026.83 4762.147 108514.5 162593.7 54822.73 51477.11 xylonic acid isomer 450525.2 440599.1 432342.5 651879.3 477919.9 304664.3 418037.7 587512.7 219770.1 179927 253034.5 269452.8 312678.1 361347 535849.1 537682.6 189695.8 437652.6 241469.3 129080.3 380498.8 53091.96 15847.36 5411.365 26162.63 39921.8 9457.581 21193.38 7703.278 23070.63 5135.881 55083.46 79276.1 30542.94 22963.81 26119.18 78345.99 52304.3 17366.86 56161.94 14893.52 33525.07 70023.54 20330.42 64834.02 105301 131512.1 58995.24 52346.15 36226.32 76005.43 29987.01 80674.7 22628.07 205830.1 67916.63 44819.56 19145.9 45696.47 74465.84 33651.96 76293.98 z C09 FAME internal standard 55716.31 44338.93 39489.38 35017.52 27336.56 25826.81 24124.68 55769.81 19630.14 9508.88 8295.521 11581.48 52942.18 42762.86 36491.02 19568.62 28487.21 22780.1 23576.83 17908.73 117278.9 15923.77 17473.66 20146.47 17758.6 16395.08 16433.94 15354.51 11493.51 14684.02 14371.05 48551.15 14915.79 14429.43 12253.4 40264.66 32964.46 28346.73 30298.75 21726.52 19355.97 17947.28 63149.56 22705.63 44814.18 39781.24 31959.46 31279.71 25970.64 21359.77 18980.81 14899.81 59101.64 17133.61 55132.43 33802.75 36297.88 26463.46 25327.59 20151.53 25439.43 17973.88 z C10 FAME internal standard 2113524 1762926 1480662 1244052 1179141 1152649 1041358 2138781 861342.3 765600.2 761421.4 689854.8 1946354 1425711 1471526 1310448 1287721 1038951 1001909 801638.8 2292718 841251.7 809289.4 893107.1 868216.2 799787.6 753935 786146.8 708248.3 704837.8 769398.6 2039888 793953.4 684581.3 664132.1 1726180 1375042 1369255 1213620 1177881 961803.3 929283.4 2275962 911340.3 1878244 1502982 1423693 1341713 1165096 1024117 973970.7 822155.1 2116980 813906.1 2015052 1496424 1467464 1222609 1169305 1000109 1096993 817390.8 z C12 FAME internal standard 2532007 2086449 1681857 1423273 1351724 1333971 1145345 2631146 975371.8 861597.1 814345.6 750934 2194796 1686627 1599831 1431111 1366548 1121120 1158832 944854.8 1025355 936251.9 907666.9 1045630 1000288 887702.5 889765.4 856048.4 816799.6 794758.1 837837.3 2357703 830038.1 790894.6 807583.9 1878082 1630358 1548323 1391551 1268442 1100835 1134347 2554880 1015873 2248358 1740772 1565350 1493884 1299112 1149830 1080847 919250.3 2524549 932368.8 2392176 1760775 1625105 1439290 1305170 1162219 1161947 917846.3 z C16 FAME internal standard 6912432 5873131 4949163 4340242 3856811 3785100 3322948 7193373 2734334 2545221 2469905 2262280 6203439 4834985 4742420 4090445 3967645 3242176 3294657 2787561 7711956 2860651 2718982 2938183 2776088 2627306 2626550 2593634 2527789 2367954 2487197 6721725 2452930 2350841 2339090 5548842 4945691 4389855 4141573 3738821 3369281 3398166 7452477 2920909 6533574 5191656 4811253 4276466 3869511 3524436 3233502 2766030 7640125 2734358 6755503 5328331 5020380 4088936 3957580 3469489 3498092 2748736 z C18 FAME internal standard 17566.19 17144.64 10363.62 14028.04 14554.59 16193.23 16025.52 20369.65 11623.26 13602.75 15088.91 10326.38 19563.16 12073.96 10282.74 12796.63 17586.69 9394.023 15811.92 15560.87 5460.403 16076.87 16650.85 18390.56 17364.56 15379.23 15649.87 17686.75 17377.06 15825.34 17511.04 21222.62 16247.44 14946.38 15574.06 23432.86 21991.61 21063.98 21466.14 21130.26 19354.02 21297.02 23097.87 17326.99 24233.09 17008.64 17460.51 19417.08 17087.18 18636.04 16063.42 14081.64 26755.77 15933.91 20306.75 21023.74 20997.74 19516.68 18602.45 17750.91 16237.13 11645.74 z C22 FAME internal standard 680136.1 605109.9 541355.3 480062.9 401758.8 365890.6 364116.5 703899.3 282793.4 275359 253691.2 222600.6 661143.2 527715.3 562940.1 464946.2 437191.7 352025.8 362771.7 285526.5 982636.3 284117.5 268324.6 314922.7 296440.6 271776.9 258038.4 269832.3 233897.3 242079.5 239691.9 618651.9 254983.3 234270.5 237311.3 549587.9 502814.7 458700.7 445802.7 400682.4 331086.2 363226.7 706203 318061.2 682412.3 567409.1 532137.9 474453.1 398039 367055.8 339267.8 275271.1 701036 274294.3 729126.3 562627.1 557472.8 402516.9 404659.5 352996.4 382822.4 272995.1 z C24 FAME internal standard 32709.91 28242.23 26395.61 24882.35 24580.62 21215.76 22806.62 31942.11 18280.43 20800.97 19892.58 17964.28 29983.37 25303.22 28350.73 25109.4 26759.49 22389.63 21913.46 19539.97 30541.07 18991.41 17297.03 21212.41 20665.21 20641.43 20635.71 21171.18 18177.61 18854.7 19429.83 25123.62 19698.4 17900.31 20364.33 27359.85 23935.61 26706.39 27331.28 25153.98 24112.78 25069.12 32913.02 18617.32 31672.68 27759.73 26611.63 25988.07 24124.64 22018.75 22494.78 17593.36 30513.13 17555.53 32687.49 27643.16 29459.63 22425.32 23935.35 24007.18 22597.49 17598.11 z C26 FAME internal standard 2958841 2618592 2264611 1213414 1674585 1521328 1469937 3099005 1167284 1140192 1069750 965918.8 2837550 2158628 2387828 1817674 1765475 1407532 1449026 1134042 3877719 351078.5 1055325 416694.3 1271687 1197183 1113479 1037600 1200504 810741.3 1267763 2862416 250192.5 897425.5 1182352 2373324 2544461 1578516 821279.5 1318577 440368.2 825870.4 3433821 1307980 3015998 2306779 2240119 1882210 1678749 1484549 1357742 1201841 3290254 1116350 3155602 2310824 2327151 1713336 1705838 1477244 1543977 1199900 z C28 FAME internal standard 91540.07 85085.76 79620.27 76299.05 62819.33 64772.33 61535.82 98831.09 57392.78 54666.16 53922.32 46384.92 94056.62 79344.17 86125.64 73691.73 76531.09 61115.41 67278.81 52280.24 110057.1 54580.38 48568.9 59488.04 57364.18 56728.43 55539.55 57359.36 51485.44 49204.75 51087.9 86430.66 55529.56 47047.48 53782.21 79045.52 74369.36 73485.63 76345.45 69217.69 57293.64 65104.76 100308.9 60652.52 95766.23 85296.93 79222.24 76808.54 67349.84 62259.37 55252.68 51531.63 96248.98 48100.39 101903.8 75700.88 84281.19 68125.2 73520.77 61814.29 65649.95 46600.01 z C30 FAME internal standard 1712360 1539034 1381143 1167340 912510.8 848495.5 833976.3 1800510 666725.4 666791.6 577687 503154 1745984 1269748 1411665 1009661 1036928 813268.4 862047.4 626784.3 2332607 667941.8 599827.6 681124.1 688841.5 650966.6 599648.1 603717.9 567070.4 569382.6 614869.9 1547017 598022.4 525929.8 595625 1344640 1227939 1143946 1084120 962569.3 805289.5 817679.4 1957700 717271.9 1788001 1355042 1337856 1072681 956693.8 807533.8 714523.3 626948.7 1800276 583880.8 1957953 1285327 1399108 1018558 1038165 832391.6 878242.9 636194.3 z hexose pertms 161345.1 123591 301572.9 117915.3 123662.1 129993.2 115419.8 172924.1 75132.8 26231.4 39070.35 115452.4 239425 153848.9 93806.54 219213.9 33469.54 106864 86164.05 59093.39 548086.3 82712.02 104225.2 126617.8 137692 68208.09 88250.97 68290.84 40120.82 110734 36852.36 308623.3 66899.97 93118.98 120519 141858 106292.6 97148.1 103368.1 78365.12 94544.09 92282.01 437694.8 122137.5 204878.5 226322.5 127918.1 121485.9 143865.1 296102.8 181665.1 125983 201583.3 125836.2 167788.6 146435 157791.4 210678.9 189900.5 177452.9 93369.27 141764.5 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Alignment ID Average Rt(min) Average RI Quant mass Fill % Reference RT Reference RI Formula Ontology INCHIKEY SMILES Total score RI similarity Total spectrum similarity Dot product Reverse dot product Fragment presence % S/N average (-)-Shikimic acid 310 26.64 611852.38 75.02614 0.852 7.329 612052.69 C7H10O5 Shikimic acids and derivatves JXOHGGNKMLTUBP-UHFFFAOYNA-N OC(=O)C(C1)=CC([H])(O)C([H])(O)C([H])(O)1 83.6 100 72.6 83.6 53.1 78.8 242.07 (R)-(-)-Phenylephrine 295 26.135 601285.31 116.0888 0.988 7.261 603697.19 C9H13NO2 1-hydroxy-4-unsubstituted benzenoids SONNWYBIRXJNDC-VIFPVBQESA-N CNC[C@H](O)c(c1)cc(O)cc1 75.8 69.7 79.9 68.2 90.8 92.9 506.9 (Z)-7-HEXADECENYL ACETATE 465 32.552 735457.94 67.05454 1 -1 734102.69 C18H34O2 Fatty alcohol esters QVXFGVVYTKZLJN-UHFFFAOYSA-N CCCCCCCCC([H])=C([H])CCCCCCOC(C)=O 81.5 92.7 74.1 66.8 73.3 97.7 5739.87 1,2-BENZENEDICARBOXYLIC ACID ISOPROPYL 2-ETHYLHEXYL ESTER 408 30.098 684120.56 149.0231 0.852 -1 684788.38 C19H28O4 Benzoic acid esters NDQBOQJEHVQCJE-UHFFFAOYNA-N CCCCC(CC)COC(=O)c(c1)c(ccc1)C(=O)OC(C)C 85.5 96.8 77.9 87.5 64.9 75 176.63 1,5-Anhydeo glucitol 354 28.468 650045.19 217.1071 0.358 12.187 649839.88 C6H12O5 Monosaccharides MPCAJMNYNOGXPB-SLPGGIOYSA-N [H][C@]1(O)CO[C@]([H])(CO)[C@@]([H])(O)[C@]1([H])O 90.1 97.9 84.8 74.6 93.7 98 339.36 11-EICOSENOL 570 39.386 878533.81 69.07008 1 -1 876614.5 C20H40O Long-chain fatty alcohols QYOZAXQSDUAPDS-UHFFFAOYSA-N CCCCCCCCC=CCCCCCCCCCCO 78.2 83.7 74.5 58.3 86 100 617.09 12-METHYL-1-METHOXYTETRADECANE 318 26.69 612894.19 77.02184 0.333 -1 611217.62 C16H34O Dialkyl ethers XNPXXFSEKFPQRW-UHFFFAOYNA-N COCCCCCCCCCCCC(C)CC 81.5 91.7 74.7 60.7 84.4 97.1 49.2 12-METHYLTRIDECANOIC ACID METHYL ESTER 274 25.229 582345.12 74.21 0.593 -1 585058.62 C15H30O2 Fatty acid methyl esters FLESKWMKPOBWDE-UHFFFAOYSA-N COC(=O)CCCCCCCCCCC(C)C 72.3 69.7 74.1 64.2 80.6 91.2 245.53 13-METHYLTETRADECANOIC ACID METHYL ESTER 332 27.345 626572.19 74.03631 1 -1 626747.12 C16H32O2 Fatty acid methyl esters OGGUSDOXMVVCIX-UHFFFAOYSA-N COC(=O)CCCCCCCCCCCC(C)C 97 99.8 95.1 93.3 95.3 100 854.99 beta-gentiobiose_1 625 43.643 967775.69 73.04685 0.556 16.135 968097 Like tag compound Like tag compound Like tag compound 84 99.9 73.5 63.1 80.2 91.2 33.17 15-METHYLHEXADECANOIC ACID METHYL ESTER 440 31.281 708857 74.03632 1 -1 704695.88 C18H36O2 Fatty acid methyl esters BNHKXOIJKIMOJH-UHFFFAOYSA-N COC(=O)CCCCCCCCCCCCCC(C)C 71.3 41 91.6 93.7 89.5 89.2 1496.52 16-FLUOROHEXADECANOL 474 32.774 740095.5 69.07011 1 -1 740487.69 C16H33FO Primary alcohols JQVPLGFCCJDSLS-UHFFFAOYSA-N OCCCCCCCCCCCCCCCCF 83 98.9 72.3 58.4 79.3 100 1021.9 1-Aminocycropropane-1-carboxylic acid 72 12.875 317694.56 147.0654 0.852 8.073 318318.91 C4H7NO2 Alpha amino acids PAJPWUMXBYXFCZ-UHFFFAOYSA-N NC1(CC1)C(O)=O 95.5 97.5 94.1 93.8 94.2 94.7 22.08 1-HEXADECANOL 469 32.671 737932.88 69.07011 0.988 -1 737612.88 C16H34O Long-chain fatty alcohols BXWNKGSJHAJOGX-UHFFFAOYSA-N CCCCCCCCCCCCCCCCO 83.2 99.7 72.1 58.6 79.7 97.6 5007.54 1-Methyl histidine 330 27.271 625034.12 96.06812 0.654 11.87 628162 C7H11N3O2 Histidine and derivatives BRMWTNUJHUMWMS-LURJTMIESA-N [H][C@](N)(CC1=CN(C)C=N1)C(O)=O 78 59 90.6 85.7 95.2 96.2 117.22 1-METHYL-1-TRIMETHYLSILYL-2,3-BENZO-1-SILA-2-CYCLOPENTENE 145 16.652 401107.88 147.0654 0.086 -1 399590.41 C12H20Si2 Alkylarylsilanes WUMUSHPXANMKDT-UHFFFAOYNA-N c(c2)cc(C1)c(c2)[Si](C)(C1)[Si](C)(C)C 81 92.4 73.4 75.7 62 89.3 7.18 1-methylgalactose 371 29.126 663794 204.0992 0.951 11.08 664807 C7H14O6 O-glycosyl compounds HOVAGTYPODGVJG-UHFFFAOYNA-N COC1OC(CO)C(O)C(O)C1O 91.2 95.7 88.2 81.3 93.9 97.9 1736.82 1-Methylhistamine 429 30.823 699285.75 174.1122 0.222 15.316 698552.38 C6H11N3 2-arylethylamines FHQDWPCFSJMNCT-UHFFFAOYSA-N NCCc(n1)cn(C)c1 83.8 94.8 76.5 67.1 80 97.8 88.4 1-monoolein 611 42.933 952883.94 103.0572 0.086 15.877 952623 C21H40O4 1-monoacylglycerols RZRNAYUHWVFMIP-KTKRTIGZNA-N CCCCCCCCC=C/CCCCCCCC(=O)OCC(O)CO 88 100 80.1 73.7 83.5 92.2 16.42 glycerol-1-phosphate 230 22.638 528089.25 211.0001 0.802 8.735 524126 C3H9O6P Glycerophosphates AWUCVROLDVIAJX-VKHMYHEASA-N OC[C@H](O)COP(O)(O)=O 70.4 44.7 87.6 82.4 92.6 93.3 289.02 2-Aminobutyric acid 61 11.932 295895.62 130.1044 0.617 7.837 295428.69 C4H9NO2 D-alpha-amino acids QWCKQJZIFLGMSD-UHFFFAOYSA-N CCC(N)C(O)=O 90.7 99.1 85.1 89.8 80.3 81 474.66 2-Aminoethanol 99 14.449 353017.69 174.1126 0.988 8.449 353719.19 C2H7NO 1,2-aminoalcohols HZAXFHJVJLSVMW-UHFFFAOYSA-N NCCO 97.5 98.5 96.9 94.2 99.3 100 2233.11 2-Deoxyinosine 585 40.387 899501.06 209.0846 0.037 16.516 901597.81 C10H12N4O4 Purine 2'-deoxyribonucleosides VGONTNSXDCQUGY-RRKCRQDMSA-N [H][C@]1(O)C[C@@]([H])(O[C@]1([H])CO)N1C=NC2=C1N=CN=C2O 77.6 70.8 82.1 76.8 86.2 90 44.39 2-HEXANOL 29 9.997 251152.45 85.10114 0.704 -1 249071.8 C6H14O Secondary alcohols QNVRIHYSUZMSGM-UHFFFAOYNA-N CCCCC(C)O 76.6 82.1 72.8 70.3 74.1 77.8 145.09 2-Oxoglutaric acid 215 21.655 507461.31 73.04687 0.432 6.976 506447.5 C5H6O5 Gamma-keto acids and derivatives KPGXRSRHYNQIFN-UHFFFAOYSA-N OC(=O)CCC(=O)C(O)=O 96.2 96.2 96.2 96.3 95.9 96.3 12.93 2-PHENYLPYRIMIDINE 150 16.947 407473.75 156.12 0.395 -1 407201.91 C10H8N2 Pyrimidines and pyrimidine derivatives OXPDQFOKSZYEMJ-UHFFFAOYSA-N c(c2)ccc(c2)c(n1)nccc1 83.5 98.7 73.4 88.2 58.2 59.1 89.06 3 hydroxy-3-methylglutaric acid 225 22.282 520630.88 129.0727 0.691 8.655 519310 C6H10O5 Hydroxy fatty acids NPOAOTPXWNWTSH-UHFFFAOYSA-N CC(O)(CC(O)=O)CC(O)=O 78.4 90.9 70.1 76.4 56.2 79.2 490.13 3(S)-CITRONELAL 157 17.456 418425.12 69.0701 0.827 -1 417719.5 C10H18O Acyclic monoterpenoids NEHNMFOYXAPHSD-UHFFFAOYNA-N O=CCC([H])(C)CCC=C(C)C 81.7 97.2 71.3 79.3 56.4 77.1 100.21 3'-adenylic acid 659 45.941 1016164.44 73.04687 0.173 16.919 1015124 C10H14N5O7P Ribonucleoside 3'-phosphates LNQVTSROQXJCDD-KQYNXXCUSA-N NC1=C2N=CN([C@@H]3O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1 81.7 96.7 71.6 58.8 78.9 95.5 92.07 3-Amino isobutyric acid 175 19.385 459548.38 174.1125 0.198 9.68 461972.31 C4H9NO2 Beta amino acids and derivatives QCHPKSFMDHPSNR-UHFFFAOYSA-N CC(CN)C(O)=O 81 71.5 87.4 77 96.7 100 101.79 3-Aminopropionitrile 98 14.447 352971.62 73.11 0.123 4.991 351464.91 C3H6N2 Nitriles AGSPXMVUFBBBMO-UHFFFAOYSA-N NCCC#N 77.2 87 70.6 75.8 59.7 76.9 310.02 3-ETHENYL-2,5-DIHEPTYLTETRAHYDROFURAN 470 32.674 738004 67.05454 0.951 -1 739650.12 C20H38O Tetrahydrofurans PJPJMIPPHVYOFO-UHFFFAOYNA-N CCCCCCCC(C1)OC(CCCCCCC)C(C=C)1 77.8 83 74.4 66.7 77 92.5 2561.7 3-Hydroxy kynurenine 562 38.737 864927.81 73.04689 0.42 15.805 865045.88 C10H12N2O4 Alkyl-phenylketones VCKPUUFAIGNJHC-UHFFFAOYSA-N NC(CC(=O)C1=C(N)C(O)=CC=C1)C(O)=O 90.9 99.8 85 74.8 93.9 98 29.44 3-Hydroxy-DL-kynurenine 557 38.141 852462.44 73.04688 0.963 15.321 851925.5 C10H12N2O4 Alkyl-phenylketones VCKPUUFAIGNJHC-UHFFFAOYNA-N OC(=O)C(N)CC(=O)c(c1)c(N)c(O)cc1 82.3 98.9 71.2 73.6 64.5 77.3 14.9 3-METHYLGLUTARIC ACID 166 18.621 443321.25 73.04689 0.58 -1 443306.31 C12H26O4Si2 Trimethylsilyl esters JOPZTTHKNFWHFT-UHFFFAOYSA-N CC(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C 86.2 98.4 78 79.4 72 86 316.53 3-phosphoglycerate 314 26.658 612222.69 73.04676 0.667 10.179 610734 C3H7O7P Sugar acids and derivatives OSJPPGNTCRNQQC-UHFFFAOYNA-N OC(COP(O)(O)=O)C(O)=O 85.3 99.1 76.2 69.1 79.1 91.5 2095.73 4-Aminobutyric acid 208 21.094 495662.38 174.1126 0.802 10.104 496546 C4H9NO2 Gamma amino acids and derivatives BTCSSZJGUNDROE-UHFFFAOYSA-N NCCCC(O)=O 92.7 96.2 90.3 93.8 89.7 81.1 271.61 4-Hydroxy-L-proline 211 21.255 499042.84 73.0469 0.802 11.912 497969 C5H9NO3 Proline and derivatives PMMYEEVYMWASQN-UHFFFAOYNA-N OC(C1)CC(N1)C(O)=O 89.4 93.4 86.8 76.9 95.1 100 39.64 4-Hydroxypyridine 48 11.287 280968.44 152.05 0.099 7.7 281892.5 C5H4NO NITSAQJPBJYMFL-UHFFFAOYSA-N O=C1C=[C]NC=C1 87.5 88.2 87 78.4 93.2 100 47.8 5-Aminolevulinic acid 300 26.382 606443.56 174.1125 0.642 7.822 607897.19 C5H9NO3 Delta amino acids and derivatives ZGXJTSGNIOSYLO-UHFFFAOYSA-N NCC(=O)CCC(O)=O 81.4 88.9 76.4 71.1 80.3 84.6 143.93 5-Oxoproline 207 21.068 495110.97 156.0835 0.79 10.051 492361.19 C5H7NO3 Alpha amino acids and derivatives ODHCTXKNWHHXJC-UHFFFAOYSA-N OC(=O)C1CCC(O)=N1 86.8 98.9 78.7 89.1 81.8 41.2 776.77 7,7,8,8-TETRACYANOQUINODIMETHANE 478 32.912 742989.88 204.1229 0.765 -1 744599.19 C12H4N4 P-quinodimethanes PCCVSPMFGIFTHU-UHFFFAOYSA-N N#CC(C#N)=c(c1)ccc(c1)=C(C#N)C#N 80.3 88.5 74.8 86.6 65.4 57.9 141.82 7-methylguanine 501 34.194 769820.5 73.04689 0.049 12.812 768706 C6H7N5O Hypoxanthines FZWGECJQACGGTI-UHFFFAOYSA-N CN1C=NC2=C1C(O)=NC(=N)N2 81.8 88.5 77.2 70 83.7 86 200.84 Adenine 353 28.396 648535.81 264.1088 0.691 7.594 648141.62 C5H4N5 MOSFIJXAXDLOML-UHFFFAOYSA-N Nc(n2)c(n1)c(nc2)nc1 92.3 99.5 87.5 80.6 93.9 95.6 671.19 Adenosine 599 41.836 929866.12 73.04687 0.926 17.114 931091.62 C10H13N5O4 Purine nucleosides OIRDTQYFTABQOQ-KQYNXXCUSA-N [H][C@]1(CO)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O 91.3 93 90.2 82.2 97.4 100 27.67 adenosine-5-monophosphate 665 46.946 1037431.38 73.04686 0.247 17.311 1038688 C10H14N5O7P Purine ribonucleoside monophosphates UDMBCSSLTHHNCD-KQYNXXCUSA-N NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1 84.7 93.4 79 68.5 87.1 94.3 48.12 a-Ketoglutaric acid 220 22.106 516923.56 73.04688 0.16 10.343 515635 C5H6O5 Gamma-keto acids and derivatives KPGXRSRHYNQIFN-UHFFFAOYSA-N OC(=O)CCC(=O)C(O)=O 81.3 95 72.1 55.9 89.6 86 25.67 Alanine_1 34 10.094 253405.91 116.089 0.901 7.395 251730.59 C3H7NO2 Alanine and derivatives QNAYBMKLOCPYGJ-UHFFFAOYSA-N CC(N)C(O)=O 85.9 94.6 80 69.6 89.6 92.3 741.13 Alanine_2 149 16.858 405566.81 188.1281 0.136 9.049 407953.59 C3H7NO2 Alanine and derivatives QNAYBMKLOCPYGJ-UHFFFAOYSA-N CC(N)C(O)=O 84.9 77.6 89.8 86.3 95.5 88.9 95.63 alanine-alanine 344 27.834 636805.12 174.1126 0.988 10.615 636898 C6H12N2O3 Dipeptides DEFJQIDDEAULHB-IMJSIDKUSA-N C[C@H](N)C(O)=N[C@@H](C)C(O)=O 85.1 100 75.1 82.1 63.2 78 3798.28 Allose 395 29.704 675875.12 205.1069 0.654 12.573 675492.62 C6H12O6 Hexoses GZCGUPFRVQAUEE-BGPJRJDNSA-N & WQZGKKKJIJFFOK-QTVWNMPRSA-N [H][C@@](O)(CO)[C@@]([H])(O)[C@@]([H])(O)[C@@]([H])(O)C=O & C(C1C(C(C(C(O1)O)O)O)O)O 89.2 96.2 84.5 76.1 92.2 94 912.64 alpha-Lactose_1 601 41.889 930981.81 73.04684 0.284 9.947 931377.12 C12H22O11 O-glycosyl compounds GUBGYTABKSRVRQ-XLOQQCSPSA-N OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]([C@@H](CO)2)[C@H](O)[C@@H](O)[C@@H](O)O2 92.7 99.6 88.1 85.5 86.1 100 19.11 alpha-Lactose_2 602 42.083 935038.44 73.04688 0.136 9.992 936871.31 C12H22O11 O-glycosyl compounds GUBGYTABKSRVRQ-XLOQQCSPSA-N OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H]([C@@H](CO)2)[C@H](O)[C@@H](O)[C@@H](O)O2 82 83.2 81.2 76.8 79.8 97.3 11.23 asparagine dehydrated 188 20.316 479255.5 100.0576 0.506 7.95 477011 C4H8N2O3 Asparagine and derivatives DCXYFEDJOCDNAF-REOHCLBHSA-N N[C@@H](CC(O)=N)C(O)=O 86 77.4 91.6 86.1 97.4 96.6 61.5 Asparagine 259 24.432 565670.38 73.04688 0.975 10.981 564374.62 C4H8N2O3 Asparagine and derivatives DCXYFEDJOCDNAF-UHFFFAOYSA-N NC(CC(O)=N)C(O)=O 88.2 91.1 86.3 75.7 95.3 100 105.94 b-Alanine 164 18.592 442704.28 174.1125 1 9.451 442728.91 C3H7NO2 Beta amino acids and derivatives UCMIRNVEIXFBKS-UHFFFAOYSA-N NCCC(O)=O 98.2 100 97.1 96.2 98 97.9 1659.2 BENZENE-1,2,4,5-TETRACARBOXYLIC ACID 496 33.321 751553.06 73.04688 0.889 -1 750220.19 C22H38O8Si4 Benzoic acids and derivatives BKFGZLAJFGESBT-UHFFFAOYSA-N C[Si](C)(C)OC(=O)c(c1)c(C(=O)O[Si](C)(C)C)cc(C(=O)O[Si](C)(C)C)c(C(=O)O[Si](C)(C)C)1 87.4 92.3 84.1 82.7 82.2 92.3 269.45 Benzoic acid 89 13.74 337283.38 179.0518 0.111 6.925 339373.41 C7H6O2 Benzoic acids WPYMKLBDIGXBTP-UHFFFAOYSA-N OC(=O)c(c1)cccc1 84.6 79.8 87.8 83.1 95.1 87.5 86.8 benzylamine 165 18.62 443287.47 236.128 0.593 7.413 444794 C7H9N Phenylmethylamines WGQKYBSKWIADBV-UHFFFAOYSA-N NCC1=CC=CC=C1 79.8 87.7 74.5 69.4 78.9 80.8 820.99 beta-D-(+)-Glucose 358 28.584 652476.56 73.05 0.222 7.659 652398 C6H12O6 Hexoses WQZGKKKJIJFFOK-UHFFFAOYNA-N OCC(O1)C(O)C(O)C(O)C(O)1 89.9 99.9 83.2 78 84 97.3 42.48 beta-gentiobiose_2 630 43.889 972945.81 73.05 0.519 16.245 974676 C12H22O11 O-glycosyl compounds DLRVVLDZNNYCBX-LIZSDCNHSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 81.2 96.3 71.1 76 63.4 71.6 4843.2 beta-Ketoadipic acid 243 23.293 541840 73.04692 0.383 7.298 544908.81 C6H8O5 Medium-chain keto acids and derivatives RTGHRDFWYQHVFW-UHFFFAOYSA-N OC(=O)CCC(=O)CC(O)=O 75 82.1 70.3 85.4 54.2 57.1 152.6 beta-N-Methyl-amino-L-alanine 169 19.014 451668 130.1043 0.111 8.849 454035.41 C4H10N2O2 Alpha amino acids UJVHVMNGOZXSOZ-UHFFFAOYNA-N CNCC([H])(N)C(O)=O 73.2 62.5 80.3 75.1 84.8 87 73.33 C12 FAME 333 27.345 626582.31 74.03634 0.222 -1 625133 C13H26O2 Fatty acid methyl esters UQDUPQYQJKYHQI-UHFFFAOYSA-N CCCCCCCCCCCC(=O)OC 77.3 87 70.8 83.9 64 45.2 114.62 C18 FAME 536 36.577 819698.06 74.03632 1 -1 818214 C19H38O2 Fatty acid methyl esters HPEUJPJOZXNMSJ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)OC 92.6 90.4 94.1 91.7 94.6 100 806.87 Cadaverine_1 286 25.801 594312.81 174.43 0.346 13.594 596816.12 C5H14N2 Monoalkylamines VHRGRCVQAFMJIZ-UHFFFAOYSA-N NCCCCCN 70.8 70.7 70.8 74.2 70 62.2 200.77 Cadaverine_2 338 27.601 631918.81 147.0654 0.556 7.502 633031.31 C5H14N2 Monoalkylamines VHRGRCVQAFMJIZ-UHFFFAOYSA-N NCCCCCN 82.8 94 75.3 65.4 81.2 93 54.88 Citrulline 341 27.698 633960.31 157.1154 0.988 11.933 632461 C6H13N3O3 L-alpha-amino acids RHGKLRLOHDJJDR-UHFFFAOYSA-N NC(CCCNC(O)=N)C(O)=O 88.6 88.8 88.6 81 95.2 98 1910.61 coniferin 661 46.217 1021997.88 73.04688 0.185 17.04 1022427 C16H22O8 Phenolic glycosides SFLMUHDGSQZDOW-FAOXUISGSA-N COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CC(C=CCO)=C1 88.4 99.4 81 82.2 75.5 88.6 4.66 Cysteamine 506 34.756 781579.44 174.1124 0.136 9.262 782840.88 C2H7NS Alkylthiols UFULAYFCSOUIOV-UHFFFAOYSA-N NCCS 82.6 99.2 71.5 69.8 75.4 68.6 37.48 Cystine 534 36.499 818079.25 146.0451 0.358 14.975 820353.88 C6H12N2O4S2 L-cysteine-S-conjugates LEVWYRKDKASIDU-UHFFFAOYSA-N NC(CSSCC(N)C(O)=O)C(O)=O 75.5 68.5 80.2 74.2 84.3 90 101.78 D-(-)-Fructose_1 346 27.98 639844.31 73.04686 0.988 7.565 640948.31 C6H12O6 C-glycosyl compounds RFSUNEUAIZKAJO-VRPWFDPXSA-N OC[C@@H](O1)[C@@H](O)[C@H](O)C(O)(CO)1 82.6 93.1 75.7 75.1 71.9 84.8 25.86 D-(-)-Fructose_2 349 28.207 644598.25 73.04688 0.63 7.596 644693.88 C6H12O6 C-glycosyl compounds RFSUNEUAIZKAJO-VRPWFDPXSA-N OC[C@@H](O1)[C@@H](O)[C@H](O)C(O)(CO)1 82.9 100 71.6 61.1 76 93.9 14.89 D-(-)-Penicillamine 241 23.285 541654.19 73.04688 0.914 6.61 538515.81 C5H11NO2S Valine and derivatives VVNCNSJFMMFHPL-VKHMYHEASA-N OC(=O)[C@H](N)C(C)(C)S 85.6 98.3 77.2 75.1 72.4 93.1 823.97 D-(+)-Galactosamine 388 29.622 674177.19 73.04685 0.963 7.827 672560.31 C6H13NO5 Hexoses MSWZFWKMSRAUBD-GASJEMHNSA-N OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](N)C(O)1 89.8 94.5 86.6 90.4 77 94.6 1885.94 D-(+)-Maltose 604 42.382 941314.31 73.05 0.074 16.791 942607.81 C12H22O11 O-glycosyl compounds GUBGYTABKSRVRQ-PICCSMPSSA-N OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@H]([C@@H](CO)2)[C@H](O)[C@@H](O)C(O)O2 77.9 88.1 71.1 63.3 74.9 86.8 58.51 D-Fructose 6-phosphate 527 35.805 803540.44 73.04688 0.877 8.921 806257.5 C6H13O9P Pentose phosphates BGWGXPAPYGQALX-ARQDHWQXSA-N OC[C@@](O)(O1)[C@@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1 74.2 66.4 79.4 82.1 68.1 93.8 35.02 D-Glucose 6-phosphate 535 36.518 818476.19 73.04687 0.963 17.31 818419.81 C6H13O9P Hexose phosphates NBSCHQHZLSJFNQ-GASJEMHNSA-N OC(O1)[C@H](O)[C@@H](O)[C@H](O)[C@H]1COP(O)(O)=O 82 99.8 70.1 67.6 63.4 91.1 21.93 DL-2,3-Diaminopropionic acid 160 17.751 424735.47 73.04692 0.494 6.296 423093.5 C3H8N2O2 L-alpha-amino acids PECYZEOJVXMISF-UHFFFAOYNA-N NCC(N)C(O)=O 78.6 85.8 73.8 81.5 53.6 91.2 87.87 DL-2-HYDROXYBUTANOIC ACID 58 11.83 293535 70.06531 0.568 -1 292963.41 C4H8O3 Alpha hydroxy acids and derivatives AFENDNXGAFYKQO-UHFFFAOYNA-N CCC(O)C(O)=O 83.8 99.6 73.3 67 69.3 100 5404.36 DL-beta-Hydroxybutyric acid 45 11.069 275931.81 147.0654 0.617 4.978 279749 C4H8O3 Beta hydroxy acids and derivatives WHBMMWSBFZVSSR-UHFFFAOYNA-N CC(O)CC(O)=O 71.9 70.3 73 71.3 70.7 82.5 99.34 DL-threo-beta-Methylaspartic acid 202 20.873 491002.44 73.21 0.852 6.879 491721.59 C5H9NO4 L-alpha-amino acids LXRUAYBIUSUULX-UHFFFAOYNA-N OC(=O)C(C)C(N)C(O)=O 86.7 98.2 79.1 93.7 55.8 81.8 420.34 Dopa 483 33.088 746673.88 218.1023 0.963 13.745 749223.81 C9H11NO4 Tyrosine and derivatives WTDRDQBEARUVNC-UHFFFAOYSA-N NC(CC1=CC(O)=C(O)C=C1)C(O)=O 81.7 71.8 88.4 93 89.2 72.7 657.81 Dopamine 461 32.381 731868.12 174.1123 0.235 13.329 728989.31 C8H11NO2 Catecholamines and derivatives VYFYYTLLBUKUHU-UHFFFAOYSA-N NCCc(c1)cc(O)c(O)c1 71.3 60.6 78.4 70.2 84.4 90.9 164.15 D-Panose 696 54.645 1200926.12 73.04685 0.593 21.269 1201443 C18H32O16 Oligosaccharides ZCLAHGAZPPEVDX-UHFFFAOYNA-N O=CC(O)C(O)C([H])(C(O)CO)OC(O1)C(O)C(O)C(O)C(COC(O2)C(O)C(O)C(O)C(CO)2)1 94.5 99.2 91.4 88.7 93.7 94.9 52.22 D-Ribulose-5-phosphate 460 32.351 731254.31 147.07 0.815 13.371 731547.88 C5H11O8P Pentose phosphates FNZLKVNUWIIPSJ-UHFFFAOYNA-N OCC(=O)C(O)C(O)COP(O)(O)=O 85.9 99.5 76.8 70.5 79.6 90 24.66 erythronic acid 216 21.774 509967.34 147.0654 0.519 8.534 512029 C4H8O5 Sugar acids and derivatives JPIJQSOTBSSVTP-PWNYCUMCSA-N OC[C@@H](O)[C@@H](O)C(O)=O 76.2 80.4 73.4 69.8 76 78.8 187.46 ETHYL 2-HYDROXYVALERATE 59 11.878 294641.97 88.05772 0.84 -1 292576.5 C7H14O3 Fatty acid esters MQGTZMCASHTGBJ-UHFFFAOYNA-N CCCC(O)C(=O)OCC 76.1 83.5 71.2 72.4 55.1 100 581.44 Fructose_1 347 28.125 642872.5 73.04686 0.975 10.72 643196 C6H12O6 C-glycosyl compounds RFSUNEUAIZKAJO-ARQDHWQXSA-N OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O 82.9 99.7 71.6 62.2 76.2 90.7 17.87 Fructose 6-phosphate_1 542 37.16 831917.88 315.1018 0.519 15.165 830760 C6H13O9P Hexose phosphates GSXOAOHZAIYLCY-HSUXUTPPSA-N [H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)C(=O)CO 86.1 93.7 81 81.4 82 78 740.89 Fructose 6-phosphate_2 545 37.359 836088.62 73.04686 0.963 15.257 835789.38 C6H13O9P Hexose phosphates GSXOAOHZAIYLCY-HSUXUTPPSA-N [H][C@@](O)(COP(O)(O)=O)[C@@]([H])(O)[C@]([H])(O)C(=O)CO 93 99.3 88.7 85.5 88.9 98 409.32 Fructose_2 374 29.304 667529.31 103.0571 0.963 12.425 665830.88 C6H12O6 Monosaccharides BJHIKXHVCXFQLS-UYFOZJQFSA-N [H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)C(=O)CO 87.8 86.6 88.6 89.7 89.3 84 41.82 Fumaric acid 144 16.475 397289.06 245.0655 0.963 8.897 394460.19 C4H4O4 Dicarboxylic acids and derivatives VZCYOOQTPOCHFL-OWOJBTEDSA-N [H]C(=C([H])C(O)=O)C(O)=O 81.7 64.1 93.5 87.4 99.3 100 999.86 GABA_1 201 20.841 490325.38 174.0763 0.37 6.832 489242.59 C4H9NO2 Gamma amino acids and derivatives BTCSSZJGUNDROE-UHFFFAOYSA-N NCCCC(O)=O 82.5 97 72.8 83.3 68.5 50 134.08 GABA_2 214 21.391 501895.84 174.1125 0.432 12.009 500398.5 C4H9NO2 Gamma amino acids and derivatives BTCSSZJGUNDROE-UHFFFAOYSA-N NCCCC(O)=O 83.8 90.4 79.4 86.5 67.7 81.4 101.44 galactinol_1 650 45.092 998272.88 73.04685 0.062 16.64 998425 C12H22O11 O-glycosyl compounds VCWMRQDBPZKXKG-ZNVDUFQESA-N OC[C@H]1O[C@H](OC2[C@@H](O)[C@@H](O)C(O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O 90.1 99.9 83.5 78.9 86.8 90.9 42.97 galactinol_2 666 47.543 1050094.38 204.099 0.025 17.47 1048207 C12H22O11 O-glycosyl compounds VCWMRQDBPZKXKG-ZNVDUFQESA-N OC[C@H]1O[C@H](OC2[C@@H](O)[C@@H](O)C(O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O 91 88.8 92.5 87.1 96.8 100 78.77 galactonic acid 419 30.457 691634.94 73.04688 0.679 11.515 690882 C6H12O7 Medium-chain hydroxy acids and derivatives RGHNJXZEOKUKBD-MGCNEYSASA-N OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(O)=O 86.2 95.5 80.1 71.2 85.6 95.8 10.79 Galactose 400 29.916 680321.94 205.1069 0.988 12.648 680378.31 C6H12O6 Hexoses WQZGKKKJIJFFOK-SVZMEOIVSA-N & WQZGKKKJIJFFOK-GASJEMHNSA-N [H]C1(O)O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O & C(C1C(C(C(C(O1)O)O)O)O)O 93.7 98.8 90.4 88.4 91.7 94 4543.89 galactose-6-phosphate 541 37.014 828860.94 204.0988 0.136 13.802 828102 C6H13O9P Hexose phosphates NBSCHQHZLSJFNQ-SVZMEOIVSA-N OC1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O 83.1 96.4 74.2 67 74.6 95.1 303.3 Gentiobiose 651 45.32 1003067.06 204.1 0.407 18.674 1003588 C12H22O11 O-glycosyl compounds DLRVVLDZNNYCBX-LIZSDCNHSA-N [H][C@@]1(O)O[C@]([H])(CO[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O 89.4 98.7 83.2 78.1 87.6 90 32.82 Glucono-1,5-lactone_1 372 29.2 665355.88 73.04688 0.901 12.4 664194.19 C6H10O6 Gluconolactones PHOQVHQSTUBQQK-SQOUGZDYSA-N [H][C@]1(O)C(=O)O[C@]([H])(CO)[C@@]([H])(O)[C@]1([H])O 89.4 94.8 85.8 77.9 93.5 94 72.58 Glucono-1,5-lactone_2 379 29.41 669740.25 217.1069 0.148 12.49 670070.81 C6H10O6 Gluconolactones PHOQVHQSTUBQQK-SQOUGZDYSA-N [H][C@]1(O)C(=O)O[C@]([H])(CO)[C@@]([H])(O)[C@]1([H])O 83.8 99.2 73.5 82.5 59.9 74 250.09 glucosaminic acid 439 31.253 708279.12 73.04689 0.716 11.824 709426 C6H13NO6 D-alpha-amino acids UFYKDFXCZBTLOO-TXICZTDVSA-N N[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)C(O)=O 81.9 93.8 73.9 75.3 64 89.5 147.58 Glucose 385 29.606 673839.56 73.04689 0.926 12.534 672982.69 C6H12O6 Hexoses WQZGKKKJIJFFOK-GASJEMHNSA-N [H]C1(O)O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O 94.1 99.3 90.6 87.4 94.7 92 4619.81 Glucuronate 414 30.348 689357.94 160.0785 0.247 12.796 690076.62 C6H10O7 Glucuronic acid derivatives AEMOLEFTQBMNLQ-QIUUJYRFSA-N [H][C@@]1(O)O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O 83.4 97.2 74.2 75 73.9 72 256.25 Glutamic acid 242 23.288 541722.31 246.1335 0.765 10.643 538849.62 C5H9NO4 Glutamic acid and derivatives WHUUTDBJXJRKMK-UHFFFAOYSA-N NC(CCC(O)=O)C(O)=O 81.7 65.8 92.3 90.6 93.5 94.9 18088.92 Glutamine_1 263 24.7 571277.69 75.02609 0.136 9.507 570444 C5H10N2O3 Alpha amino acids ZDXPYRJPNDTMRX-VKHMYHEASA-N N[C@@H](CCC(O)=N)C(O)=O 87.1 98.5 79.5 63.3 95.6 95.9 13.07 Glutamine_2 308 26.615 611321.25 156.0836 0.864 11.622 610855.19 C5H10N2O3 Alpha amino acids ZDXPYRJPNDTMRX-UHFFFAOYSA-N NC(CCC(O)=N)C(O)=O 89.6 99.1 83.3 93.1 76.1 68 3456.11 Glycerol 111 14.797 360697.78 73.04686 0.852 8.484 356974.69 C3H8O3 Sugar alcohols PEDCQBHIVMGVHV-UHFFFAOYSA-N OCC(O)CO 77.9 64 87.2 78.1 95.6 97.4 495.9 glycerol-3-galactoside 528 35.864 804775.31 204.099 0.148 13.42 805227 C9H18O8 Glycosylglycerols NHJUPBDCSOGIKX-NTXXKDEISA-N OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O 90.1 99.5 83.8 77.3 92.2 86.5 58.54 Glycine 130 15.507 376261.09 174.1124 0.222 8.705 377302.41 C2H5NO2 Alpha amino acids DHMQDGOQFOQNFH-UHFFFAOYSA-N NCC(O)=O 93.9 99.9 89.9 82.6 96 100 4481.41 Glycolic acid_1 9 8.901 225818.98 147.0653 1 3.794 227636 C2H4O3 Alpha hydroxy acids and derivatives AEMRFAOFKBGASW-UHFFFAOYSA-N OCC(O)=O 83.9 93.4 77.6 73.8 81.6 81 992.83 Glycolic acid_2 22 9.391 237154.09 147.0653 0.716 7.213 233402.59 C2H4O3 Alpha hydroxy acids and derivatives AEMRFAOFKBGASW-UHFFFAOYSA-N OCC(O)=O 73.9 51.6 88.7 81.8 96.2 94.4 14.32 Glycolic acid_3 13 9.043 229108.56 73.27 0.778 4.444 228043.8 C2H4O3 Alpha hydroxy acids and derivatives AEMRFAOFKBGASW-UHFFFAOYSA-N OCC(O)=O 84.9 96.2 77.3 84.7 72.2 65.5 693.94 Glycylglycine_1 337 27.591 631708.31 174.1124 0.037 11.923 631754.38 C4H8N2O3 Dipeptides YMAWOPBAYDPSLA-UHFFFAOYSA-N NCC(O)=NCC(O)=O 94.2 96.9 92.5 92.6 93.8 89.3 221.93 Glycylglycine_2 327 27.131 622096.38 174.1124 0.099 7.984 624475.88 C4H8N2O3 Dipeptides YMAWOPBAYDPSLA-UHFFFAOYSA-N NCC(=O)NCC(O)=O 87.7 88.4 87.2 82.9 90.9 92.9 81.22 Glycylglycine_3 348 28.125 642887 174.1125 0.605 14.424 641884.69 C4H8N2O3 Dipeptides YMAWOPBAYDPSLA-UHFFFAOYSA-N NCC(=O)NCC(O)=O 86.2 99.1 77.6 71.5 83.2 84.8 135.31 Guanosine 635 43.956 974370.62 280.1033 0.741 17.989 972590.19 C10H13N5O5 Purine nucleosides NYHBQMYGNKIUIF-UUOKFMHZSA-N [H][C@]1(CO)O[C@@]([H])(N2C=NC3=C2NC(=N)N=C3O)[C@]([H])(O)[C@]1([H])O 80.6 80.7 80.5 79 82.2 82 1665.67 Harmaline_1 636 44.044 976206.62 174.1124 0.111 10.216 975331.69 C13H14N2O Harmala alkaloids QJOZJXNKVMFAET-UHFFFAOYSA-N COc(c3)cc(=N1)c(c3)=C(C2)C(=C(C)NC2)1 80.2 88.8 74.4 74.2 80.3 63.3 48.97 Harmaline_2 676 48.635 1073282.75 174.1124 0.185 21.668 1074360 C13H14N2O Harmala alkaloids QJOZJXNKVMFAET-UHFFFAOYSA-N COc(c3)cc(=N1)c(c3)=C(C2)C(=C(C)NC2)1 84.9 93.7 79.1 75.8 80.3 86.4 64.18 HEXADECANOL 468 32.67 737922 74.12 0.914 -1 737612.88 C16H34O Long-chain fatty alcohols BXWNKGSJHAJOGX-UHFFFAOYSA-N CCCCCCCCCCCCCCCCO 82.6 99.9 71.1 54.2 82 100 2786.22 hexaric acid 451 31.595 715434.25 73.04686 0.864 11.924 715462 C6H12O2 Medium-chain fatty acids FUZZWVXGSFPDMH-UHFFFAOYSA-N CCCCCC(O)=O 90.1 99.9 83.5 74 91.6 95.9 249.42 hexose-6-phosphate 543 37.163 831983.62 73.04687 0.951 13.852 831123 C6H13O9P Hexose phosphates NBSCHQHZLSJFNQ-UHFFFAOYNA-N OC1OC(COP(O)(O)=O)C(O)C(O)C1O 86.2 95.7 79.9 77.2 76.8 94.2 122.72 Histamine 356 28.492 650541.25 174.1124 0.025 7.532 650014.38 C5H8N3 MOSFIJXAXDLOML-UHFFFAOYSA-N NCCc(c1)ncn1 87.3 94.8 82.3 71.7 92.8 93.3 277.53 Histidine_1 369 29.119 663654.19 73.04688 0.827 11.062 663739 C6H9N3O2 Histidine and derivatives HNDVDQJCIGZPNO-YFKPBYRVSA-N N[C@@H](CC1=CN=CN1)C(O)=O 89 99.9 81.8 75.8 83.1 97.1 147.28 Histidine_2 391 29.648 674712.38 154.0918 0.679 12.578 675829.69 C6H9N3O2 Histidine and derivatives HNDVDQJCIGZPNO-YFKPBYRVSA-N [H][C@](N)(CC1=CN=CN1)C(O)=O 88.1 91.2 85.9 83 89.3 88.2 3449.67 Homocysteine 253 24.24 561654.75 128.0887 0.173 10.943 561493.12 C4H9NO2S Alpha amino acids FFFHZYDWPBMWHY-UHFFFAOYSA-N NC(CCS)C(O)=O 91.8 99.7 86.6 87.9 88.2 79.6 107.94 Hydroxylamine 36 10.4 260467.73 73.04693 1 4.744 255857.8 H3NO Homogeneous other non-metal compounds AVXURJPOCDRRFD-UHFFFAOYSA-N NO 70.7 34.4 94.9 93.7 94.1 100 35.57 Hydroxyproline 209 21.126 496326.03 230.1387 0.951 10.077 494438.69 C5H9NO3 Proline and derivatives PMMYEEVYMWASQN-UHFFFAOYSA-N OC1CNC(C1)C(O)=O 89.5 84.2 93.1 89 95.9 100 4396.79 Hypotaurine 232 22.689 529161 188.13 0.074 10.561 532635.12 C2H7NO2S Sulfinic acids VVIUBCNYACGLLV-UHFFFAOYSA-N NCCS(O)=O 75.5 65.8 82 68.8 92.9 100 45.33 Hypoxanthine 328 27.165 622809.81 265.0927 0.173 11.595 622075.81 C5H3N4O Hypoxanthines CWQZZPRFMBHEEG-UHFFFAOYSA-N O=C(N2)c(n1)c(N=C2)nc1 93.9 97.8 91.4 87.9 94.5 95.7 203.77 Iminodiacetate 206 21.005 493777.75 73.04688 0.926 10.081 494721.41 C4H7NO4 Alpha amino acids NBZBKCUXIYYUSX-UHFFFAOYSA-N OC(=O)CNCC(O)=O 82 95.9 72.8 63.4 76.4 93.8 30.18 Indoleacetic acid 512 35.099 788763.12 202.1043 0.395 16.851 791488.69 C10H8NO2 Indole-3-acetic acid derivatives BDGJUMXYVIEGPR-UHFFFAOYSA-N OC(=O)Cc(c1)c(c2)c(ccc2)n1 72.5 68 75.5 68 78.3 92.5 14413.33 Inosine_1 595 40.944 911174.75 73.04686 0.988 16.702 910978 C10H12N4O5 Purine nucleosides UGQMRVRMYYASKQ-KQYNXXCUSA-N [H][C@]1(CO)O[C@@]([H])(N2C=NC3=C2N=CN=C3O)[C@]([H])(O)[C@]1([H])O 95.1 99.6 92.2 85.8 97.8 100 57.71 Inosine_2 584 40.368 899097.12 103.0572 0.21 16.083 898957.62 C10H12N4O5 Purine nucleosides UGQMRVRMYYASKQ-KQYNXXCUSA-N OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(N=2)c(n3)C(=O)NC2 82.4 99.9 70.8 67.6 65.9 90.2 12.9 inositol_1 455 32.073 725439.44 73.04687 0.778 12.081 724885 C6H12O6 Cyclohexanols CDAISMWEOUEBRE-UHFFFAOYSA-N OC1C(O)C(O)C(O)C(O)C1O 89.9 97.9 84.6 86.3 81.7 85.4 26.91 Inositol_2 495 33.316 751439.94 205.11 0.543 13.778 751176.5 C6H12O6 Cyclohexanols CDAISMWEOUEBRE-UHFFFAOYSA-N OC1C(O)C(O)C(O)C(O)C1O 84.8 72.5 93.1 89.7 94.7 100 112.36 Isocitric acid+Citric acid 343 27.792 635910.88 73.04684 0.988 11.945 633248.38 C6H8O7 Tricarboxylic acids and derivatives ODBLHEXUDAPZAU-UHFFFAOYSA-N & KRKNYBCHXYNGOX-UHFFFAOYSA-N OC(C(CC(O)=O)C(O)=O)C(O)=O & C(C(=O)O)C(CC(=O)O)(C(=O)O)O 83.1 76.2 87.7 81.9 91.1 98 301.8 isohexonic acid_1 423 30.625 695140.5 73.04688 0.951 11.558 693484 C8H6F3NO3 Pyridinecarboxylic acids GZOOLXWQKURRPU-UHFFFAOYSA-N OC(=O)C1=CN=C(OCC(F)(F)F)C=C1 79.2 86.4 74.5 68.9 73.4 93.4 56.24 isohexonic acid_2 431 30.839 699626.62 73.0469 0.667 11.638 698302 C6H12O7 Medium-chain hydroxy acids and derivatives RGHNJXZEOKUKBD-UHFFFAOYNA-N OCC(O)C(O)C(O)C(O)C(O)=O 83.5 91.5 78.2 75.2 78.2 87 19.12 isoleucine_1 104 14.626 356919.62 158.1357 0.642 5.949 356963 C6H13NO2 Isoleucine and derivatives AGPKZVBTJJNPAG-WHFBIAKZSA-N CC[C@H](C)[C@H](N)C(O)=O 93.8 99.8 89.9 90.3 90.1 88.2 28351.42 isoleucine_2 60 11.929 295824.72 86.09642 0.235 4.921 295269 C6H13NO2 Isoleucine and derivatives AGPKZVBTJJNPAG-WHFBIAKZSA-N CC[C@H](C)[C@H](N)C(O)=O 82.3 98.8 71.2 66.8 72.3 82.4 590.12 isoleucine_3 121 15.199 369522.22 158.1357 0.778 8.607 368565.5 C6H13NO2 Isoleucine and derivatives AGPKZVBTJJNPAG-UHFFFAOYSA-N CCC(C)C(N)C(O)=O 93.3 94 92.8 99.5 88.5 81.5 18538.02 isomaltose 647 44.9 994214.25 73.04689 0.556 16.555 993307 C12H22O11 O-glycosyl compounds DLRVVLDZNNYCBX-RTPHMHGBSA-N OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O 87.9 98.5 80.8 72.9 84 98.1 87.47 L-(-)-Malic acid 177 19.461 461152.75 73.04689 0.975 6.083 462690.31 C4H6O5 Beta hydroxy acids and derivatives BJEPYKJPYRNKOW-REOHCLBHSA-N OC(=O)C[C@H](O)C(O)=O 78.9 89 72.2 75.5 67.3 71.9 12.52 L-5-Oxoproline 196 20.709 487541.38 156.0838 0.457 6.279 485821.41 C5H7NO3 Alpha amino acids and derivatives ODHCTXKNWHHXJC-UHFFFAOYNA-N O=C(C1)NC(C1)C(O)=O 93.1 96.6 90.7 92.5 90.6 85.7 670.55 LACTIC ACID 33 10.094 253397 73.04688 0.778 -1 253231.59 C9H22O3Si2 Trimethylsilyl esters HXRGKEOWDNVHPA-UHFFFAOYNA-N O=C(O[Si](C)(C)C)C([H])(C)O[Si](C)(C)C 87.8 99.6 79.9 81 77.1 82.1 257.04 lactitol_1 616 43.211 958721.81 73.04681 0.086 15.992 959541 C12H24O11 Fatty acyl glycosides of mono- and disaccharides VQHSOMBJVWLPSR-JVCRWLNRSA-N OC[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO 85.5 99.9 75.9 66.7 78.6 98.2 21.63 Lactitol_2 608 42.757 949172.75 204.0993 0.123 16.914 950219.31 C12H24O11 Fatty acyl glycosides of mono- and disaccharides VQHSOMBJVWLPSR-UHFFFAOYNA-N OCC(O)C(O)C(C(O)CO)OC(O1)C(O)C(O)C(O)C(CO)1 87.1 97.4 80.2 72.6 84.7 93.9 272.83 lactobionic acid_1 612 42.975 953763.44 204.0991 0.086 15.881 952835 C12H22O12 Fatty acyl glycosides of mono- and disaccharides JYTUSYBCFIZPBE-AMTLMPIISA-N OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C(O)=O 89.1 92.7 86.8 85.5 86.3 91.4 54.09 lactobionic acid_2 629 43.877 972699.44 73.04691 0.802 16.202 972139 C12H22O12 Fatty acyl glycosides of mono- and disaccharides JYTUSYBCFIZPBE-AMTLMPIISA-N OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C(O)=O 84.2 99.7 74 66.8 79 85.3 407.05 L-Asparagine 249 23.643 549169.12 73.04681 0.049 7.385 552101 C4H8N2O3 Asparagine and derivatives DCXYFEDJOCDNAF-UWTATZPHSA-N NC(=O)C[C@@H](N)C(O)=O 72.4 71.1 73.4 65.7 73.8 95.5 20.23 L-Aspartic acid 186 20.264 478140.53 73.0469 0.321 6.776 479326.09 C4H7NO4 Aspartic acid and derivatives CKLJMWTZIZZHCS-UHFFFAOYNA-N OC(=O)CC(N)C(O)=O 83.1 92.4 77 89.6 56.8 79.4 63.27 Lauric acid 250 23.73 550980.5 117.0364 0.123 10.796 550375.81 C12H24O2 Medium-chain fatty acids POULHZVOKOAJMA-UHFFFAOYSA-N CCCCCCCCCCCC(O)=O 86.9 99.1 78.7 64.1 94.1 91.9 36.64 Leucine 52 11.387 283278.19 86.09642 0.235 7.718 283667.41 C6H13NO2 Leucine and derivatives ROHFNLRQFUQHCH-UHFFFAOYSA-N CC(C)CC(N)C(O)=O 83.2 97.3 73.8 64.9 74.2 100 1184.11 L-Glutamine 296 26.145 601496.94 73.04687 0.802 7.235 600837.5 C5H10N2O3 Alpha amino acids ZDXPYRJPNDTMRX-VKHMYHEASA-N NC(=O)CC[C@H](N)C(O)=O 85.1 99.9 75.1 93.9 45.4 78.3 14.92 L-Iditol_1 377 29.394 669392.81 205.11 0.889 7.773 670042.38 C6H14O6 Sugar alcohols FBPFZTCFMRRESA-UNTFVMJOSA-N OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO 92 95.6 89.7 94.3 82 90.9 772.77 L-Iditol_2 360 28.771 656370.06 73.04691 0.309 7.65 654951.88 C6H14O6 Sugar alcohols FBPFZTCFMRRESA-UNTFVMJOSA-N OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO 82.4 88.1 78.5 76.6 75.7 90 35.16 L-Iditol_3 366 28.962 660372.38 73.04691 0.667 7.692 660051.81 C6H14O6 Sugar alcohols FBPFZTCFMRRESA-UNTFVMJOSA-N OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO 84.7 99.5 74.9 74.1 67 93.5 29.49 Linoleic acid 504 34.668 779733.56 73.04688 0.309 9.245 779744.69 C18H32O2 Lineolic acids and derivatives OYHQOLUKZRVURQ-UHFFFAOYSA-N CCCCCC=CCC=CCCCCCCCC(O)=O 96.3 100 93.8 90.4 96.3 98.9 16.61 Linolenic acid 509 34.785 782188.38 79.05422 0.309 9.263 781880 C18H30O2 Lineolic acids and derivatives DTOSIQBPPRVQHS-UHFFFAOYSA-N CCC=CCC=CCC=CCCCCCCCC(O)=O 93.9 100 89.8 86.9 91.5 95.1 142.14 Lysine 394 29.677 675314.62 174.1121 0.556 12.582 676109.88 C6H14N2O2 D-alpha-amino acids KDXKERNSBIXSRK-UHFFFAOYSA-N NCCCCC(N)C(O)=O 94.1 99.1 90.8 91.7 90.7 88 623.57 maleimide 25 9.679 243805.34 154.0317 0.864 4.085 245118 C4H3NO2 Maleimides PEEHTFAAVSWFBL-UHFFFAOYSA-N OC1=NC(=O)C=C1 83.5 100 72.5 63.2 81.7 81.8 530.47 Malonic acid 70 12.482 308611.59 147.0654 0.963 5.238 305912.59 C3H4O4 Dicarboxylic acids and derivatives OFOBLEOULBTSOW-UHFFFAOYSA-N OC(=O)CC(O)=O 78.6 72.4 82.8 72.6 91.5 96.2 32.51 maltotriitol 702 55.499 1219074.25 204.099 0.037 20.282 1216941 C18H34O16 Oligosaccharides XJCCHWKNFMUJFE-CGQAXDJHSA-N OC[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO 83.4 88.1 80.2 66.6 90.8 100 34.73 Maltotriose_1 690 53.494 1176485.38 73.04687 0.173 19.601 1176044 C18H32O16 Oligosaccharides FYGDTMLNYKFZSV-DZOUCCHMSA-N OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O 88.7 98.7 82.1 81.6 75.9 95.9 106.13 Maltotriose_2 689 53.201 1170262.38 204.099 0.333 13.113 1167262 C18H32O16 Oligosaccharides FYGDTMLNYKFZSV-UHFFFAOYNA-N OCC(O1)C(O)C(O)C(O)C1OC(C(CO)3)C(O)C(O)C(O3)OC(C(CO)2)C(O)C(O)C(O)O2 81.8 64.1 93.7 92.9 92.8 97.9 156.07 Maltotriose_3 692 53.832 1183651.25 204.0989 0.074 13.341 1180491 C18H32O16 Oligosaccharides FYGDTMLNYKFZSV-UHFFFAOYNA-N OCC(O1)C(O)C(O)C(O)C1OC(C(CO)3)C(O)C(O)C(O3)OC(C(CO)2)C(O)C(O)C(O)O2 92.5 93 92.1 89.4 93.2 98 69.92 Maltotriose_4 679 49.832 1098704.25 73.04685 0.074 22.316 1103563 C18H32O16 Oligosaccharides FYGDTMLNYKFZSV-UHFFFAOYNA-N OCC(O1)C(O)C(O)C(O)C1OC(C(CO)3)C(O)C(O)C(O3)OC(C(CO)2)C(O)C(O)C(O)O2 77.1 62.2 87 83.8 89.1 92.3 7.74 Mannitol_1 368 29.089 663018.69 174.1126 0.988 11.054 663215 C6H14O6 Sugar alcohols FBPFZTCFMRRESA-KVTDHHQDSA-N OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO 83.2 99.9 72.1 70.9 67.7 84.7 1640.98 Mannitol_2 412 30.208 686427 73.04693 0.494 12.761 687790 C6H14O6 Sugar alcohols FBPFZTCFMRRESA-KVTDHHQDSA-N [H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO 90.7 96.2 87 80 92.1 98 19.92 mannonic acid 415 30.362 689638.81 73.0469 0.457 11.492 689527 C6H12O7 Medium-chain hydroxy acids and derivatives RGHNJXZEOKUKBD-MBMOQRBOSA-N OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)=O 85.7 100 76.3 66.4 83.7 91 38.54 Melezitose_1 684 52.201 1149006.88 204.099 0.037 19.112 1146704 C18H32O16 Oligosaccharides QWIZNVHXZXRPDR-WSCXOGSTSA-N OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O 77.2 68.5 83 74.4 88.8 97.1 33.77 Melezitose_2 693 54.057 1188430.12 204.099 0.148 22.883 1187967 C18H32O16 Oligosaccharides QWIZNVHXZXRPDR-WSCXOGSTSA-N [H][C@]1(CO)O[C@@](CO)(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]1([H])O 86.9 98 79.5 73.4 81.5 94 53.29 Melibiose_1 639 44.288 981351.06 73.04692 0.593 10.376 981080.81 C12H22O11 O-glycosyl compounds DLRVVLDZNNYCBX-ABXHMFFYSA-N OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](OC[C@@H](O2)[C@@H](O)[C@H](O)[C@@H](O)C(O)2)1 98.6 99.9 97.8 97.5 97.1 100 20.86 Melibiose_2 644 44.701 990031.69 73.04692 0.494 10.464 990511.62 C12H22O11 O-glycosyl compounds DLRVVLDZNNYCBX-ABXHMFFYSA-N OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](OC[C@@H](O2)[C@@H](O)[C@H](O)[C@@H](O)C(O)2)1 91.7 98.4 87.2 88.5 81.1 95.3 21.99 Melibiose_3 614 43.138 957183.69 73.04684 0.37 19.098 955850.12 C12H22O11 O-glycosyl compounds DLRVVLDZNNYCBX-ABXHMFFYSA-N OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](OC[C@@H](O2)[C@@H](O)[C@H](O)[C@@H](O)C(O)2)1 90 96.4 85.7 79.1 90.4 96.6 34.54 Melibiose_4 637 44.139 978219.44 74.04645 0.111 17.372 978449.5 C12H22O11 O-glycosyl compounds DLRVVLDZNNYCBX-ABXHMFFYSA-N OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](OC[C@@H](O2)[C@@H](O)[C@H](O)[C@@H](O)C(O)2)1 85.7 100 76.2 67.4 81.3 92.2 15.25 Melibiose_5 657 45.761 1012371.5 73.04688 0.16 18.834 1010613 C12H22O11 O-glycosyl compounds DLRVVLDZNNYCBX-ABXHMFFYSA-N [H]C1(O)O[C@]([H])(CO[C@@]2([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O 86.4 84 88.1 81.5 93 98 17.96 Meso erythritol 199 20.733 488049.69 147.0654 0.704 9.997 488077.31 C4H10O4 Sugar alcohols UNXHWFMMPAWVPI-ZXZARUISSA-N [H][C@](O)(CO)[C@]([H])(O)CO 95 100 91.7 93.3 91.1 88 69.49 Methionine sulfoxide_1 298 26.2 602638.25 128.0887 0.926 11.488 601226.19 C5H11NO3S Alpha amino acids QEFRNWWLZKMPFJ-UHFFFAOYSA-N CS(=O)CCC(N)C(O)=O 86.2 91.3 82.7 72.1 91.6 96.9 668.75 Methionine sulfoxide_2 323 26.866 616570.75 128.0887 0.988 11.706 616905.19 C5H11NO3S Alpha amino acids QEFRNWWLZKMPFJ-UHFFFAOYSA-N CS(=O)CCC(N)C(O)=O 95 99.7 91.8 90.6 91.9 95.1 2737.52 Methionine sulfoxide_3 351 28.378 648168.19 128.0888 0.988 12.182 649461.12 C5H11NO3S Alpha amino acids QEFRNWWLZKMPFJ-UHFFFAOYSA-N CS(=O)CCC(N)C(O)=O 94.1 93.7 94.3 93 95.1 96.9 3847.77 Methionine 200 20.833 490152.31 176.092 0.951 10.033 490903.5 C5H11NO2S Methionine and derivatives FFEARJCKVFRZRR-UHFFFAOYSA-N CSCCC(N)C(O)=O 94 97.3 91.8 88.9 94.8 94.3 3423.31 METHYL (Z)-10-PENTADECENOATE 364 28.947 660055.12 74.03634 1 -1 657883.62 C16H30O2 Fatty acid methyl esters JEDIPLFNJDRCFD-UHFFFAOYSA-N CCCCC=CCCCCCCCCC(=O)OC 85.6 79.6 89.6 90.8 85.5 94.4 867.46 METHYL DOCOSANOATE 577 39.77 886577 74.13 0.148 -1 889921.88 C23H46O2 Fatty acid methyl esters QSQLTHHMFHEFIY-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC(=O)OC 70.7 53.6 82.1 78.2 83.6 90.6 37.54 METHYL HEPTANOATE 38 10.476 262236.88 74.03635 0.235 -1 260675.91 C8H16O2 Fatty acid methyl esters XNCNNDVCAUWAIT-UHFFFAOYSA-N CCCCCCC(=O)OC 90.3 91.6 89.4 92.9 85.9 85.7 83.17 METHYLMALONIC ACID 85 13.542 332871.44 78.04642 0.84 -1 332340.19 C10H22O4Si2 Trimethylsilyl esters LJDAAXOEMCESSS-UHFFFAOYSA-N O=C(O[Si](C)(C)C)C(C)C(=O)O[Si](C)(C)C 87.1 98.7 79.4 77.8 82.6 77.8 157.73 Myristic acid 345 27.889 637942.06 117.0363 0.617 12.02 638364.69 C14H28O2 Long-chain fatty acids TUNFSRHWOTWDNC-UHFFFAOYSA-N CCCCCCCCCCCCCC(O)=O 93.3 99.4 89.2 85 95.3 89.7 86.31 Myristic acid methyl ester 276 25.243 582638.5 75.04 0.296 11.242 583559 C15H30O2 Fatty acid methyl esters ZAZKJZBWRNNLDS-UHFFFAOYSA-N CCCCCCCCCCCCCC(=O)OC 85.1 93.3 79.7 66 91.7 96.6 110.46 N-Acetyl galactosamine 482 33.058 746041.44 73.04686 0.469 13.703 746666 C8H15NO6 N-acyl-alpha-hexosamines OVRNDRQMDRJTHS-JAJWTYFOSA-N [H][C@@]1(O)O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])N=C(C)O 90.6 97.4 86.1 78.7 92.4 96 133.51 N-Acetyl glucosamine 480 33.028 745422.19 173.0863 0.407 13.682 745452 C8H15NO6 N-acyl-alpha-hexosamines OVRNDRQMDRJTHS-RTRLPJTCSA-N [H]C1(O)O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])N=C(C)O 82.5 100 70.8 59.1 78.8 90 438.28 N-acetyl-5-hydroxytryptamine 554 37.952 848490 290.1382 0.259 14.102 846132 C12H14N2O2 Hydroxyindoles MVAWJSIDNICKHF-UHFFFAOYSA-N CC(O)=NCCC1=CNC2=C1C=C(O)C=C2 74 73.4 74.4 67.7 75.7 91.8 414.14 N-Acetyl-D-glucosamine 6-phosphate 563 38.821 866688.38 75.03 0.988 15.573 867481.62 C8H16NO9P Acylaminosugars BRGMHAYQAZFZDJ-UHFFFAOYNA-N CC(=O)NC(C(O)1)C(O)C(O)C(O1)COP(O)(O)=O 81.3 96.1 71.4 63.8 73.2 90.3 85.19 N-Acetyl-D-glucosamine_1 456 32.128 726572.06 73.04684 0.975 8.815 725735.62 C8H15NO6 N-acyl-alpha-hexosamines OVRNDRQMDRJTHS-RTRLPJTCSA-N OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](NC(C)=O)C(O)1 87.7 94.3 83.3 85.3 76.2 91.7 16.77 N-Acetyl-D-glucosamine_2 457 32.25 729125.69 73.04688 0.222 8.841 728909.12 C8H15NO6 N-acyl-alpha-hexosamines OVRNDRQMDRJTHS-RTRLPJTCSA-N OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](NC(C)=O)C(O)1 83.8 100 73.1 64.5 76.2 92.5 3.83 N-Acetyl-D-glucosamine_3 454 31.882 721442.19 73.04687 0.519 13.214 721906.31 C8H15NO6 N-acyl-alpha-hexosamines OVRNDRQMDRJTHS-RTRLPJTCSA-N OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](NC(C)=O)C(O)1 87.5 99.6 79.4 73.5 82 92 6.5 n-acetyl-d-hexosamine_1 481 33.049 745856 189.08 0.148 12.439 746341 C8H15NO6 N-acyl-alpha-hexosamines OVRNDRQMDRJTHS-FMDGEEDCSA-N CC(O)=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O 81.8 99 70.4 62.9 76.2 81.4 100.21 n-acetyl-d-hexosamine_2 488 33.169 748357.94 73.04681 0.481 12.49 749392 C8H15NO6 N-acyl-alpha-hexosamines OVRNDRQMDRJTHS-FMDGEEDCSA-N CC(O)=N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O 82.5 96.8 72.9 68.8 77.8 75.6 262.3 N-Acetylputrescine 272 25.101 579672.19 73.04688 0.988 7.588 579658.31 C6H14N2O Carboximidic acids KLZGKIDSEJWEDW-UHFFFAOYSA-N NCCCCNC(C)=O 83.8 99.9 73 69.2 70.7 89.1 12.23 N-carbamoylaspartate 317 26.663 612321.88 73.04686 0.654 10.189 611345 C5H8N2O5 Aspartic acid and derivatives HLKXYZVTANABHZ-REOHCLBHSA-N OC(=O)C[C@H](NC(O)=N)C(O)=O 77.7 85.5 72.5 63 74.2 97.4 167.8 Nicotinic acid 116 14.931 363653.22 180.0472 0.988 5.761 365107.41 C6H5NO2 Pyridinecarboxylic acids PVNIIMVLHYAWGP-UHFFFAOYSA-N OC(=O)c(c1)cncc1 94.6 94.1 95 97.6 93.8 89.7 1188.15 nonanoic acid_1 223 22.279 520566.88 73.04689 0.469 -1 520713 C9H18O2 Medium-chain fatty acids FBUKVWPVBMHYJY-UHFFFAOYSA-N CCCCCCCCC(=O)O 83.7 99.6 73.1 68 76 82.6 242.18 nonanoic acid_2 147 16.725 402686.19 75.03 0.914 8.976 401450.81 C9H18O2 Medium-chain fatty acids FBUKVWPVBMHYJY-UHFFFAOYSA-N CCCCCCCCC(O)=O 83.4 90.4 78.7 68.6 93.8 78.8 10.83 O-Acetyl-L-serine 156 17.34 415924.56 102.0733 0.086 5.649 415554.09 C5H9NO4 L-alpha-amino acids VZXPDPZARILFQX-BYPYZUCNSA-N CC(=O)OC[C@H](N)C(O)=O 85.5 100 75.9 88.7 54.1 81 74.51 octadecanol 529 36.15 810768.62 69.07008 1 -1 808140 C18H38O Long-chain fatty alcohols GLDOVTGHNKAZLK-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCO 74.5 71.6 76.4 65.7 82.6 96.1 648.17 Oleic acid 507 34.758 781621.12 117.0364 0.383 9.259 782520.5 C18H34O2 Long-chain fatty acids ZQPPMHVWECSIRJ-UHFFFAOYSA-N CCCCCCCCC=CCCCCCCCC(O)=O 94.9 97.7 93 88.7 96 100 36.56 O-Phosphoethanolamine 324 26.933 617958.62 73.04686 0.383 11.728 618414.88 C2H8NO4P Phosphoethanolamines SUHOOTKUPISOBE-UHFFFAOYSA-N NCCOP(O)(O)=O 95.9 99.7 93.3 89 96.4 100 92.8 ornithine 287 25.802 594331.56 174.1125 0.988 9.901 594051 C5H12N2O2 L-alpha-amino acids AHLPHDHHMVZTML-BYPYZUCNSA-N NCCC[C@H](N)C(O)=O 84.7 99.6 74.8 78 68.8 77.1 17334.73 Oxamic acid 91 13.889 340609.53 147.0654 0.988 6.96 341420.41 C2H3NO3 Alpha amino acids and derivatives SOWBFZRMHSNYGE-UHFFFAOYSA-N NC(=O)C(O)=O 84.6 99.3 74.9 87.6 61.5 63.3 63.67 oxoproline_1 195 20.704 487436.47 156.0835 0.802 8.099 485935 C5H7NO3 Alpha amino acids and derivatives ODHCTXKNWHHXJC-VKHMYHEASA-N OC(=O)[C@@H]1CCC(O)=N1 93.3 99 89.6 89.7 90.5 87.5 428.07 oxoproline_2 203 20.875 491043.53 156.0837 1 8.175 490513 C5H7NO3 Alpha amino acids and derivatives ODHCTXKNWHHXJC-VKHMYHEASA-N OC(=O)[C@@H]1CCC(O)=N1 91.1 98.3 86.4 77.5 92.8 100 9529.88 Paeoniflorin 688 52.842 1162627.5 73.04686 0.247 22.379 1161816 C23H28O11 Terpene glycosides YKRGDOXKVOZESV-WRJNSLSBSA-N [H][C@@]12C[C@@]3(O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)[C@]1(COC(=O)C1=CC=CC=C1)[C@@]1([H])O[C@]2(O)C[C@]3(C)O1 86.1 96.4 79.2 74.5 81 90 34.79 Palmitic acid 452 31.698 717576.44 117.0364 1 8.716 715363.38 C16H32O2 Long-chain fatty acids IPCSVZSSVZVIGE-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(O)=O 90.1 79.1 97.4 97.1 96.5 100 212.59 Palmitoleic acid 444 31.312 709512.81 117.0364 0.556 13.023 710166.5 C16H30O2 Long-chain fatty acids SECPZKHBENQXJG-UHFFFAOYSA-N CCCCCCC=CCCCCCCCC(O)=O 92 98.3 87.7 86.9 85.9 93.9 151.43 Pantothenate 435 31.081 704678.19 103.0572 0.148 13.035 705409.19 C9H17NO5 Secondary alcohols GHOKWGTUZJEAQD-ZETCQYMHSA-N [H][C@](O)(C(O)=NCCC(O)=O)C(C)(C)CO 90.7 96.3 87 84.8 88.6 90 52.02 Phenylalanine 245 23.328 542562.5 218.1024 0.704 10.734 545731.38 C9H11NO2 Phenylalanine and derivatives COLNVLDHVKWLRT-UHFFFAOYSA-N NC(CC1=CC=CC=C1)C(O)=O 78.8 58.8 92.1 89.7 94.7 94.1 3001.28 Phosphate_1 101 14.588 356097.06 299.0706 0.901 8.482 356799 H3O4P Non-metal phosphates NBIIXXVUZAFLBC-UHFFFAOYSA-N OP(O)(O)=O 95.3 99.2 92.6 89.9 92.9 100 4437.08 Phosphate_2 110 14.732 359256.09 300.0721 0.16 6.025 361492 H3O4P Non-metal phosphates NBIIXXVUZAFLBC-UHFFFAOYSA-N OP(O)(O)=O 84.4 95.5 77.1 87.2 69.8 61.1 12341.5 phosphogluconic acid 553 37.936 848168.94 73.04688 0.062 14.117 847013 C6H13O10P Monosaccharide phosphates BIRSGZKFKXLSJQ-SQOUGZDYSA-N O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O 78.4 90.1 70.6 54.5 87 86.2 74.06 Proline 124 15.227 370135.25 142.1045 0.42 8.643 371747.59 C5H9NO2 Proline and derivatives ONIBWKKTOPOVIA-UHFFFAOYSA-N OC(=O)C1CCCN1 87.4 100 79 71.5 86.1 87.5 3085.64 putrescine_1 357 28.524 651213.12 174.1124 0.086 10.87 652203 C4H12N2 Monoalkylamines KIDHWZJUCRJVML-UHFFFAOYSA-N NCCCCN 84.8 98 76 73.2 78.5 79.1 45.38 putrescine_2 187 20.297 478845 174.1124 0.222 8.024 481427 C4H12N2 Monoalkylamines KIDHWZJUCRJVML-UHFFFAOYSA-N NCCCCN 71.3 68.9 72.8 61.8 78.5 94.3 76.24 pyrophosphate 93 13.911 341098.75 110.0211 0.667 5.656 339381 H4O7P2 Non-metal pyrophosphates XPPKVPWEQAFLFU-UHFFFAOYSA-N OP(O)(=O)OP(O)(O)=O 89.9 99.2 83.7 79.9 84.8 92.9 1559.71 Quinic acid 361 28.775 656461.56 73.04689 0.469 12.284 656492.69 C7H12O6 Quinic acids and derivatives AAWZDTNXLSGCEK-LNVDRNJUSA-N [H][C@@]1(O)CC(O)(C[C@@]([H])(O)C1([H])O)C(O)=O 92.4 100 87.4 79.6 93.9 98 48.94 R-(-)-1-Amino-2-propanol 129 15.502 376143.25 176.1094 0.63 5.85 375306.69 C3H9NO 1,2-aminoalcohols HXKKHQJGJAFBHI-UHFFFAOYNA-N NCC(C)O 84.4 95.2 77.3 67.3 83.9 93.9 391.66 Ribitol_1 291 25.944 597292.06 147.0653 0.617 11.424 596610.62 C5H12O5 Sugar alcohols HEBKCHPVOIAQTA-UHFFFAOYSA-N OCC(O)C(O)C(O)CO 89.7 95.1 86.1 84 88.2 88 86.5 Ribitol_2 269 24.946 576427.44 103.0573 0.543 6.934 577513.5 C5H12O5 Sugar alcohols HEBKCHPVOIAQTA-UHFFFAOYNA-N OCC([H])(O)C([H])(O)C([H])(O)CO 88.7 89.9 87.9 87.6 86.5 91.4 30.41 Ribitol_3 290 25.923 596866.69 73.05 0.543 7.097 597262.88 C5H12O5 Sugar alcohols HEBKCHPVOIAQTA-UHFFFAOYNA-N OCC([H])(O)C([H])(O)C([H])(O)CO 90.4 99.9 84 88 78.5 83 212.61 saccharic acid 432 30.897 700829.19 73.04685 0.37 11.654 699211 C6H10O8 Glucuronic acid derivatives DSLZVSRJTYRBFB-LLEIAEIESA-N O[C@@H]([C@H](O)[C@@H](O)C(O)=O)[C@H](O)C(O)=O 81.4 84.3 79.5 70.3 87.6 90.6 11.05 Sarcosine 44 10.954 273284.25 116.0889 0.852 7.621 274123.19 C3H7NO2 Alpha amino acids FSYKKLYZXJSNPZ-UHFFFAOYSA-N CNCC(O)=O 89.2 97 84 75.1 89.4 100 208.96 Serine_1 96 14.168 346813.06 116.0524 0.284 8.371 346335.81 C3H7NO3 Serine and derivatives MTCFGRXMJLQNBG-UHFFFAOYSA-N NC(CO)C(O)=O 95.6 97.3 94.4 90.1 98.2 100 76.97 Serine_2 152 17.041 409507.94 73.04689 0.988 9.039 407094.41 C3H7NO3 Serine and derivatives MTCFGRXMJLQNBG-UHFFFAOYSA-N NC(CO)C(O)=O 83.6 72.9 90.8 83 97.9 100 530.28 Serotonin 569 39.37 878186.88 174.1124 0.284 9.477 877781.19 C10H11N2O MOSFIJXAXDLOML-UHFFFAOYSA-N NCCc(c1)c(c2)c(ccc(O)2)n1 85.7 100 76.2 65 91 80.6 125.51 sophorose_1 626 43.65 967928.94 73.04686 0.111 16.095 965726 C12H22O11 O-glycosyl compounds HIWPGCMGAMJNRG-BTLHAWITSA-N OC[C@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O 75.3 81.4 71.2 69.5 68.7 81.4 27.58 sophorose_2 617 43.425 963215.25 217.107 0.753 16.034 962064 C12H22O11 O-glycosyl compounds HIWPGCMGAMJNRG-BTLHAWITSA-N OC[C@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O 82.3 93.8 74.6 66.2 75.5 98.2 554.47 Sorbitol 418 30.366 689735.06 205.11 0.284 12.817 691408.62 C6H14O6 Sugar alcohols FBPFZTCFMRRESA-JGWLITMVSA-N [H][C@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO 89.3 86.8 91 88.7 92.9 94 121.52 Sorbose 370 29.121 663687 103.057 0.358 12.405 664555.69 C6H12O6 Monosaccharides BJHIKXHVCXFQLS-PYWDMBMJSA-N [H][C@@](O)(CO)[C@]([H])(O)[C@@]([H])(O)C(=O)CO 89 93.6 85.9 78.7 90.6 98 198.66 Spermidine 526 35.742 802221.75 73.0469 0.889 14.729 806641.81 C7H19N3 Dialkylamines ATHGHQPFGPMSJY-UHFFFAOYSA-N NCCCCNCCCN 70.6 33.1 95.5 94.5 95.8 98 435.36 Stearic acid 517 35.201 790902 117.0365 0.753 9.317 789139.81 C18H36O2 Long-chain fatty acids QIQXTHQIDYTFRH-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(O)=O 92.4 85.7 96.9 96.1 96.6 100 171.74 Succinic acid_1 132 15.52 376535.75 81.03 0.58 8.702 377019.69 C4H6O4 Dicarboxylic acids and derivatives KDYFGRWQOYBRFD-UHFFFAOYSA-N OC(=O)CCC(O)=O 88.8 99.9 81.4 68.7 91.2 100 200.62 Succinic acid_2 122 15.218 369937.44 74.12 0.963 5.806 370261.81 C4H6O4 Dicarboxylic acids and derivatives KDYFGRWQOYBRFD-UHFFFAOYSA-N OC(=O)CCC(O)=O 83.2 99 72.6 63.5 81.3 82.8 582.25 sucrose 597 41.114 914721.88 73.04688 0.148 15.27 916229 C12H22O11 O-glycosyl compounds CZMRCDWAGMRECN-UGDNZRGBSA-N OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O 85.6 99.8 76.2 71.5 76.8 89.1 113.01 TARTARIC ACID 217 21.776 509999.19 73.04688 0.827 -1 511661.59 C16H38O6Si4 Trimethylsilyl esters LPQBQHQEJJCWBZ-UHFFFAOYNA-N C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C 77.8 83.7 73.8 84.8 50.4 87.5 46.65 Taurine 257 24.331 563559.56 73.04688 0.938 11.02 567331.31 C2H7NO3S Organosulfonic acids XOAAWQZATWQOTB-UHFFFAOYSA-N NCCS(O)(=O)=O 76.8 54.6 91.6 84.3 98.3 100 324.66 Terephthalic acid 322 26.816 615518.25 295.0808 1 11.457 613596.5 C8H6O4 P-phthalic acid and derivatives KKEYFWRCBNTPAC-UHFFFAOYSA-N OC(=O)c(c1)ccc(c1)C(O)=O 87.6 83.5 90.3 90.4 92.2 86 1011.91 Threonine_1 120 15.189 369293.81 130.0679 0.099 8.599 367806.69 C4H9NO3 L-alpha-amino acids AYFVYJQAPQTCCC-UHFFFAOYSA-N CC(O)C(N)C(O)=O 81.5 91.5 74.8 54.7 93.9 96.7 45.76 Threonine_2 159 17.749 424691.75 73.04686 0.988 9.2 421474.69 C4H9NO3 L-alpha-amino acids AYFVYJQAPQTCCC-UHFFFAOYSA-N CC(O)C(N)C(O)=O 79.3 59.3 92.6 87.9 96.9 98 138.26 Thymine 161 17.972 429472.97 255.0973 0.42 9.276 427997.59 C5H6N2O2 Hydroxypyrimidines RWQNBRDOKXIBIV-UHFFFAOYSA-N CC1=CN=C(O)N=C1O 91.8 89.3 93.5 88.1 98.4 100 193.62 TRANS-2-DODECENYL ACETATE 270 24.965 576818.94 74.03632 1 -1 576224.88 C14H26O2 Fatty alcohol esters AMIUTTABDVIFDZ-UHFFFAOYSA-N CCCCCCCCCC=CCOC(C)=O 81.3 98.2 70.1 52.4 81.5 100 169.89 TRANS-2-HEXENOIC ACID 76 13.068 322156.56 73.04688 0.691 -1 323090.69 C6H10O2 Medium-chain fatty acids NIONDZDPPYHYKY-UHFFFAOYSA-N CCCC=CC(O)=O 79.9 88.6 74.1 79 58.6 90.5 232.7 Trehalose 632 43.907 973336.88 361.1674 0.889 18.035 974683.19 C12H22O11 O-glycosyl compounds HDTRYLNUVZCQOY-LIZSDCNHSA-N [H][C@]1(O)[C@]([H])(O)[C@@]([H])(CO)O[C@]([H])(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@]1([H])O 96.1 96.5 95.9 93.1 98 100 23858.49 Tryptamine_1 514 35.1 788780.75 73.04694 0.432 8.735 787289.31 C10H11N2 YCKHXOWZEKJYSM-UHFFFAOYSA-N NCCc(c1)c(c2)c(ccc2)n1 80.2 92.1 72.2 87.4 41.7 87.5 333.75 Tryptamine_2 548 37.461 838213.19 174.1126 0.37 17.145 839429.5 C10H11N2 YCKHXOWZEKJYSM-UHFFFAOYSA-N NCCc(c1)c(c2)c(ccc2)n1 86.6 92.7 82.5 85.6 83.4 71.4 183.48 Tyramine 410 30.142 685034.69 174.1122 0.012 15.06 683566.38 C8H11NO Phenethylamines DZGWFCGJZKJUFP-UHFFFAOYSA-N NCCc(c1)ccc(O)c1 80.8 88.7 75.5 86.1 73.6 47.2 178.96 Tyrosine_1 405 29.99 681865.12 218.1016 0.79 12.687 682957.31 C9H11NO3 Tyrosine and derivatives OUYCCCASQSFEME-UHFFFAOYSA-N NC(CC1=CC=C(O)C=C1)C(O)=O 94.8 98.6 92.3 99.4 90.9 74.1 1187.45 Tyrosine_2 359 28.749 655923.75 179.0883 0.704 10.928 655707 C9H11NO3 Tyrosine and derivatives OUYCCCASQSFEME-QMMMGPOBSA-N N[C@@H](CC1=CC=C(O)C=C1)C(O)=O 86 100 76.6 81.1 67.5 81.2 486.89 Uracil 143 16.326 394056.56 99.02607 0.963 8.879 392841.5 C4H4N2O2 Pyrimidones ISAKRJDGNUQOIC-UHFFFAOYSA-N OC1=NC(O)=NC=C1 93.2 93.2 93.2 87.3 98.5 100 413 urea_1 86 13.559 333244.62 171.0766 0.296 5.549 332913 CH4N2O Ureas XSQUKJJJFZCRTK-UHFFFAOYSA-N NC(O)=N 94.8 99.9 91.4 87 96.4 94.7 230.97 urea_2 87 13.698 336347.16 147.0654 1 5.612 336741 CH4N2O Ureas XSQUKJJJFZCRTK-UHFFFAOYSA-N NC(O)=N 95.2 99.7 92.3 87.3 97.3 97 153.32 urea_3 88 13.717 336780.56 147.0652 0.333 5.606 336356 CH4N2O Ureas XSQUKJJJFZCRTK-UHFFFAOYSA-N NC(O)=N 87.4 99.1 79.7 70.5 83.3 100 63.38 urea_4 83 13.481 331497.12 171.0766 0.926 6.8 332055.59 CH4N2O Ureas XSQUKJJJFZCRTK-UHFFFAOYSA-N NC(N)=O 95.8 99.6 93.2 87.5 98.4 100 264.07 Uric acid 492 33.294 750985.62 441.162 0.938 13.726 748087.81 C5H4N4O3 Xanthines LEHOTFFKMJEONL-UHFFFAOYSA-N OC1=NC2=C(N1)N=C(O)N=C2O 84.7 75.5 90.8 84.7 97.5 95.9 16463 Uridine 5'-diphosphate 648 45.051 997412.62 169.07 0.605 18.513 996430.69 C9H14N2O12P2 Pyrimidine ribonucleoside diphosphates XCCTYIAWTASOJW-XVFCMESISA-N [H][C@]1(COP(O)(=O)OP(O)(O)=O)O[C@@]([H])(N2C=CC(O)=NC2=O)[C@]([H])(O)[C@]1([H])O 86.7 94.4 81.5 70.8 90.4 96 122.64 Uridine 5'-diphospho-N-acetylglucosamine 331 27.28 625219.44 73.04687 0.63 7.965 624603.62 C17H27N3O17P2 Pyrimidine nucleotide sugars LFTYTUAZOPRMMI-UHFFFAOYNA-N OCC(O1)C(O)C(O)C(NC(C)=O)C1OP(O)(=O)OP(O)(=O)OCC(O2)C(O)C(O)C2N(C=3)C(=O)NC(=O)C3 87.8 99.1 80.3 78.5 78.4 89.6 3.74 uridine_1 558 38.192 853518.81 73.04685 0.42 14.278 856709 C9H12N2O6 Pyrimidine nucleosides DRTQHJPVMGBUCF-XVFCMESISA-N OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(O)=NC1=O 72.7 66.6 76.7 70.7 79 90.1 31 uridine_2 560 38.454 859010.81 217.1069 0.111 9.38 861989 C9H12N2O6 Pyrimidine nucleosides DRTQHJPVMGBUCF-XVFCMESISA-N OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1N(C=2)C(=O)NC(=O)C2 87.5 97.9 80.5 71.1 86.3 97.6 25.47 uridine_3 565 39 870444.19 73.04686 0.988 15.935 871900.12 C9H12N2O6 Pyrimidine nucleosides DRTQHJPVMGBUCF-XVFCMESISA-N [H][C@]1(CO)O[C@@]([H])(N2C=CC(O)=NC2=O)[C@]([H])(O)[C@]1([H])O 88.8 90.3 87.8 78.6 95.4 100 46.71 Valine 80 13.116 323291.41 144.12 0.975 8.116 322364.69 C5H11NO2 Valine and derivatives KZSNJWFQEVHDMF-UHFFFAOYSA-N CC(C)C(N)C(O)=O 95.5 96.9 94.6 92.5 95 100 49311.74 Xanthine 449 31.585 715221.06 353.13 0.654 13.187 714918.38 C5H4N4O2 Xanthines LRFVTYWOQMYALW-UHFFFAOYSA-N OC1=NC2=C(N=CN2)C(O)=N1 94.1 99.5 90.6 86.2 94.5 95.7 473.01 Xanthosine 605 42.601 945912.25 73.04683 0.074 17.39 944422.19 C10H12N4O6 Purine nucleosides UBORTCNDUKBEOP-UUOKFMHZSA-N [H][C@]1(CO)O[C@@]([H])(N2C=NC3=C2N=C(O)N=C3O)[C@]([H])(O)[C@]1([H])O 83.9 75.7 89.3 80.7 96.9 100 9.14 Xylitol 278 25.337 584604.56 73.04686 0.667 11.292 587133.62 C5H12O5 Sugar alcohols HEBKCHPVOIAQTA-NGQZWQHPSA-N [H][C@](O)(CO)C([H])(O)[C@]([H])(O)CO 82 70.7 89.5 82.8 95.3 98 11.37 xylonic acid isomer 281 25.601 590126.81 73.04687 0.901 9.846 590775 C5H10O6 Sugar acids and derivatives QXKAIJAYHKCRRA-UHFFFAOYNA-N OCC(O)C(O)C(O)C(O)=O 86.6 98.2 78.8 80.5 71.7 87.9 18.65 z C09 FAME internal standard 79 13.099 322868.75 82.08 0.728 5.385 323120 C10H20O2 Fatty acid methyl esters IJXHLVMUNBOGRR-UHFFFAOYSA-N CCCCCCCCC(=O)OC 90.8 99.6 85 76.1 93.6 94.4 447.3 z C10 FAME internal standard 136 15.714 380766.16 74.03632 1 6.35 381020 C11H22O2 Fatty acid methyl esters YRHYCMZPEVDGFQ-UHFFFAOYSA-N CCCCCCCCCC(=O)OC 85.3 99.9 75.6 55.3 93.7 100 1703.51 z C12 FAME internal standard 193 20.699 487325.78 87.04403 0.877 8.12 487220 C13H26O2 Fatty acid methyl esters UQDUPQYQJKYHQI-UHFFFAOYSA-N CCCCCCCCCCCC(=O)OC 87.4 100 78.9 69.9 84.2 95.5 145.71 z C16 FAME internal standard 375 29.362 668732.94 74.03629 1 11.145 668720 C17H34O2 Fatty acid methyl esters FLIACVVOZYBSBS-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OC 83.8 100 73 57.2 83.3 100 5033.76 z C18 FAME internal standard 485 33.125 747443 87.24 0.037 12.457 747420 C19H38O2 Fatty acid methyl esters HPEUJPJOZXNMSJ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)OC 87.1 100 78.5 75.1 74.9 95.8 303.52 z C22 FAME internal standard 576 39.769 886541 74.03632 1 14.777 886620 C23H46O2 Fatty acid methyl esters QSQLTHHMFHEFIY-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC(=O)OC 88.4 100 80.6 66.9 91.5 100 654.58 z C24 FAME internal standard 606 42.738 948792.31 87.24 0.58 15.814 948820 C25H50O2 Fatty acid methyl esters XUDJZDNUVZHSKZ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC 88.5 100 80.8 76.8 83.9 86.7 270.6 z C26 FAME internal standard 655 45.5 1006873.44 74.03631 1 16.782 1006900 C27H54O2 Fatty acid methyl esters VHUJBYYFFWDLNM-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC 88.8 100 81.4 68.3 91.7 100 2534.09 z C28 FAME internal standard 669 48.089 1061682.38 87.13 0.593 17.695 1061700 C29H58O2 Fatty acid methyl esters ZKHOYAKAFALNQD-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC 91.8 100 86.4 79.4 90 100 304.19 z C30 FAME internal standard 681 50.515 1113216.75 87.04391 0.543 18.552 1113100 C31H62O2 Fatty acid methyl esters BIRUBGLRQLAEFF-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC 83.3 99.9 72.2 71.1 73.4 73 177.5 z hexose pertms 398 29.729 676399.5 117.0364 0.062 11.283 676999 C6H12O6 Hexoses WQZGKKKJIJFFOK-UHFFFAOYNA-N OCC1OC(O)C(O)C(O)C1O 83.8 99.1 73.7 92.9 43.6 76.2 252.55 METABOLITES_END #END