#METABOLOMICS WORKBENCH tkind_20140611_9309431_mwtab.txt DATATRACK_ID:114 STUDY_ID:ST000062 ANALYSIS_ID:AN000100 PROJECT_ID:PR000059 VERSION 1 CREATED_ON 2016-09-17 #PROJECT PR:PROJECT_TITLE Biomarkers for Depression in CSF and Plasma in a Population Sample PR:PROJECT_TYPE biomarker study PR:PROJECT_SUMMARY This West Coast Metabolomics Center pilot and feasibility project was granted PR:PROJECT_SUMMARY Roel Ophoff (UC Los Angeles) and Steve Horwath (UC Los Angeles). Major PR:PROJECT_SUMMARY disorder (MDD) is one of the most debilitating disorders in the United States PR:PROJECT_SUMMARY a 12-month prevalence of 6.7% in the adult population. The disorder affects PR:PROJECT_SUMMARY of Americans daily and is a major health concern with enormous economic cost PR:PROJECT_SUMMARY society at large. Criteria for MDD diagnosis and treatment are based on various PR:PROJECT_SUMMARY and symptoms not always fitting into strict diagnostic categories such as PR:PROJECT_SUMMARY Despite various known risk factors (such as family history, age, and gender), PR:PROJECT_SUMMARY markers supporting diagnosis or prediction of MDD are unavailable. We have PR:PROJECT_SUMMARY cerebrospinal fluid (CSF) and peripheral blood of more than 600 subjects from PR:PROJECT_SUMMARY general population. For each of the participants we also obtained biometric PR:PROJECT_SUMMARY as well as behavioral trait measures. One of the measures is the Beck PR:PROJECT_SUMMARY Inventory (BDI), a well-established questionnaire for measuring severity of PR:PROJECT_SUMMARY Based on the BDI, roughly 5% of participants suffer from severe depressive PR:PROJECT_SUMMARY while most of these subjects are not under treatment or receiving any PR:PROJECT_SUMMARY for depression In the current investigation, untargeted analysis of primary PR:PROJECT_SUMMARY was conducted on age and gender matched human cerebrospinal fluid (CSF) and PR:PROJECT_SUMMARY from subjects suffering with MDD ( n=50) and control subjects (n=50). Subjects PR:PROJECT_SUMMARY diagnosed as having MDD based on the Beck Depression Inventory. The primary PR:PROJECT_SUMMARY of this study were to 1) identify metabolites which discriminate between PR:PROJECT_SUMMARY with and without depression symptoms in the CSF and plasma and 2) how changes PR:PROJECT_SUMMARY between CSF and plasma. PR:INSTITUTE University of California, Davis PR:DEPARTMENT Genome and Biomedical Sciences Facility PR:LABORATORY WCMC Metabolomics Core PR:LAST_NAME Fiehn PR:FIRST_NAME Oliver PR:ADDRESS 1315 Genome and Biomedical Sciences Facility,451 Health Sciences Drive, Davis, PR:ADDRESS 95616 PR:EMAIL ofiehn@ucdavis.edu PR:PHONE (530) 754-8258 PR:FUNDING_SOURCE NIH U24DK097154 #STUDY ST:STUDY_TITLE Biomarkers for Depression in Human Plasma in a Population Sample ST:STUDY_TYPE biomarker study ST:STUDY_SUMMARY This West Coast Metabolomics Center pilot and feasibility project was granted ST:STUDY_SUMMARY Roel Ophoff (UC Los Angeles ) and Steve Horwath (UC Los Angeles ) . Major ST:STUDY_SUMMARY disorder (MDD) is one of the most debilitating disorders in the United States ST:STUDY_SUMMARY a 12-month prevalence of 6.7% in the adult population. The disorder affects ST:STUDY_SUMMARY of Americans daily and is a major health concern with enormous economic cost ST:STUDY_SUMMARY society at large. Criteria for MDD diagnosis and treatment are based on various ST:STUDY_SUMMARY and symptoms not always fitting into strict diagnostic categories such as ST:STUDY_SUMMARY Despite various known risk factors (such as family history, age, and gender), ST:STUDY_SUMMARY markers supporting diagnosis or prediction of MDD are unavailable. We have ST:STUDY_SUMMARY cerebrospinal fluid (CSF) and peripheral blood of more than 600 subjects from ST:STUDY_SUMMARY general population. For each of the participants we also obtained biometric ST:STUDY_SUMMARY as well as behavioral trait measures. One of the measures is the Beck ST:STUDY_SUMMARY Inventory (BDI), a well-established questionnaire for measuring severity of ST:STUDY_SUMMARY Based on the BDI, roughly 5% of participants suffer from severe depressive ST:STUDY_SUMMARY while most of these subjects are not under treatment or receiving any ST:STUDY_SUMMARY for depression In the current investigation, untargeted analysis of primary ST:STUDY_SUMMARY was conducted on age and gender matched human cerebrospinal fluid (CSF) and ST:STUDY_SUMMARY from subjects suffering with MDD ( n=50) and control subjects (n=50). ST:STUDY_SUMMARY were diagnosed as having MDD based on the Beck Depression Inventory.The primary ST:STUDY_SUMMARY of this study were to 1) identify metabolites which discriminate between ST:STUDY_SUMMARY with and without depression symptoms in the CSF and plasma and 2) how changes ST:STUDY_SUMMARY between CSF and plasma. ST:INSTITUTE University of California, Davis ST:DEPARTMENT Genome and Biomedical Sciences Facility ST:LABORATORY WCMC Metabolomics Core ST:LAST_NAME Fiehn ST:FIRST_NAME Oliver ST:ADDRESS 1315 Genome and Biomedical Sciences Facility451 Health Sciences DriveDavis, CA ST:EMAIL ofiehn@ucdavis.edu ST:PHONE (530) 754-8258 ST:NUM_GROUPS 3 ST:TOTAL_SUBJECTS 105 ST:STUDY_COMMENTS 2014-04-05 12:47:01.778 #SUBJECT SU:SUBJECT_TYPE EDTA plasma SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:SPECIES_GROUP Human #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS Plasma_24 140319ajlsa07_2 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_15 140319ajlsa08_2 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_01 140319ajlsa11_3 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_44 140319ajlsa14_3 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_37 140319ajlsa17_2 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_22 140319ajlsa18_2 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_18 140319ajlsa20_2 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_25 140319ajlsa21_2 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_10 140319ajlsa23_2 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_38 140319ajlsa27_2 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_41 140319ajlsa32_2 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_21 140319ajlsa33_2 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_05 140319ajlsa34_2 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_17 140319ajlsa35_2 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_19 140319ajlsa36_2 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_04 140319ajlsa37_2 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_35 140319ajlsa38_2 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_27 140319ajlsa39_2 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_02 140319ajlsa44_2 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_43 140319ajlsa45_2 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_34 140319ajlsa46_1 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_50 140319ajlsa47_1 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_12 140320ajlsa01_1 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_36 140320ajlsa06_2 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_08 140320ajlsa09_2 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_23 140320ajlsa13_2 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_13 140320ajlsa17_1 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_33 140320ajlsa22_1 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_40 140320ajlsa25_1 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_07 140320ajlsa26_1 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_09 140320ajlsa29_1 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_16 140320ajlsa36_2 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_49 140320ajlsa39_1 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_48 140320ajlsa40_1 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_47 140320ajlsa41_1 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_46 140320ajlsa44_1 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_11 140320ajlsa46_2 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_32 140320ajlsa48_1 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_26 140320ajlsa49_1 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_14 140320ajlsa50_1 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_03 140321ajlsa01_1 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_28 140321ajlsa03_1 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_30 140321ajlsa04_1 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_31 140321ajlsa05_1 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_45 140321ajlsa06_1 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_42 140321ajlsa07_1 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_20 140321ajlsa08_1 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_06 140321ajlsa09_1 Source:Group 1 - Score 0 SUBJECT_SAMPLE_FACTORS Plasma_97 140319ajlsa06_2 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_77 140319ajlsa09_2 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_78 140319ajlsa10_3 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_88 140319ajlsa12_3 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_83 140319ajlsa13_3 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_59 140319ajlsa15_3 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_89 140319ajlsa16_2 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_63 140319ajlsa19_2 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_64 140319ajlsa22_2 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_90 140319ajlsa24_2 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_51 140319ajlsa25_2 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_57 140319ajlsa28_2 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_96 140319ajlsa29_2 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_92 140319ajlsa30_2 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_52 140319ajlsa31_2 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_53 140319ajlsa40_2 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_95 140319ajlsa42_2 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_66 140319ajlsa43_2 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_58 140319ajlsa48_1 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_82 140319ajlsa49_1 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_62 140319ajlsa50_1 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_79 140320ajlsa02_1 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_85 140320ajlsa03_1 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_68 140320ajlsa04_1 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_93 140320ajlsa07_2 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_56 140320ajlsa08_2 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_61 140320ajlsa10_2 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_69 140320ajlsa11_2 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_99 140320ajlsa12_2 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_60 140320ajlsa15_2 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_94 140320ajlsa16_1 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_98 140320ajlsa18_1 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_54 140320ajlsa19_1 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_86 140320ajlsa20_1 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_73 140320ajlsa23_1 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_100 140320ajlsa24_1 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_91 140320ajlsa27_1 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_84 140320ajlsa30_1 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_74 140320ajlsa31_1 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_72 140320ajlsa32_1 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_75 140320ajlsa33_1 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_87 140320ajlsa34_1 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_67 140320ajlsa35_1 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_70 140320ajlsa37_2 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_71 140320ajlsa42_1 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_81 140320ajlsa43_1 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_80 140320ajlsa45_1 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_55 140320ajlsa47_1 Source:Group 2 - Score 50 SUBJECT_SAMPLE_FACTORS Plasma_65 140321ajlsa10_1 Source:Group 2 - Score 50 #COLLECTION CO:COLLECTION_SUMMARY - #TREATMENT TR:TREATMENT_SUMMARY - #SAMPLEPREP SP:SAMPLEPREP_SUMMARY - SP:SAMPLE_SPIKING FAMEs #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 6890N CH:COLUMN_NAME Restek Corporation Rtx-5Sil MS CH:METHODS_FILENAME Data_Dictionary_Fiehn_laboratory_GCTOF_MS_primary_metabolism_10-15-2013_general.pdf CH:COLUMN_PRESSURE 7.7 PSI (initial condition) CH:COLUMN_TEMPERATURE 50 - 330C CH:FLOW_RATE 1 ml/min CH:INJECTION_TEMPERATURE 50C ramped to 250C by 12C/s CH:SAMPLE_INJECTION 0.5l CH:OVEN_TEMPERATURE 50C for 1 min, then ramped at 20C/min to 330C, held constant for 5 min CH:TRANSFERLINE_TEMPERATURE 230C CH:WASHING_BUFFER Ethyl Acetate CH:SAMPLE_LOOP_SIZE 30 m length x 0.25 mm internal diameter CH:RANDOMIZATION_ORDER Excel generated #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME WCMC Metabolomics Core AN:ACQUISITION_PARAMETERS_FILE Data_Dictionary_Fiehn_laboratory_GCTOF_MS_primary_metabolism_10-15-2013_general.pdf AN:SOFTWARE_VERSION ChromaTOF AN:OPERATOR_NAME Joyce Lopez AN:PROCESSING_PARAMETERS_FILE Data_Dictionary_Fiehn_laboratory_GCTOF_MS_primary_metabolism_10-15-2013_general.pdf AN:DETECTOR_TYPE TOF AN:DATA_FORMAT .peg, .txt, .cdf #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Leco GC-TOF MS:INSTRUMENT_TYPE GC-TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:ION_SOURCE_TEMPERATURE 250°C MS:IONIZATION_ENERGY 70eV MS:MASS_ACCURACY Nominal MS:SOURCE_TEMPERATURE 250°C MS:SCANNING_RANGE 80-500 Da #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples 140319ajlsa07_2 140319ajlsa08_2 140319ajlsa11_3 140319ajlsa14_3 140319ajlsa17_2 140319ajlsa18_2 140319ajlsa20_2 140319ajlsa21_2 140319ajlsa23_2 140319ajlsa27_2 140319ajlsa32_2 140319ajlsa33_2 140319ajlsa34_2 140319ajlsa35_2 140319ajlsa36_2 140319ajlsa37_2 140319ajlsa38_2 140319ajlsa39_2 140319ajlsa44_2 140319ajlsa45_2 140319ajlsa46_1 140319ajlsa47_1 140320ajlsa01_1 140320ajlsa06_2 140320ajlsa09_2 140320ajlsa13_2 140320ajlsa17_1 140320ajlsa22_1 140320ajlsa25_1 140320ajlsa26_1 140320ajlsa29_1 140320ajlsa36_2 140320ajlsa39_1 140320ajlsa40_1 140320ajlsa41_1 140320ajlsa44_1 140320ajlsa46_2 140320ajlsa48_1 140320ajlsa49_1 140320ajlsa50_1 140321ajlsa01_1 140321ajlsa03_1 140321ajlsa04_1 140321ajlsa05_1 140321ajlsa06_1 140321ajlsa07_1 140321ajlsa08_1 140321ajlsa09_1 140319ajlsa06_2 140319ajlsa09_2 140319ajlsa10_3 140319ajlsa12_3 140319ajlsa13_3 140319ajlsa15_3 140319ajlsa16_2 140319ajlsa19_2 140319ajlsa22_2 140319ajlsa24_2 140319ajlsa25_2 140319ajlsa28_2 140319ajlsa29_2 140319ajlsa30_2 140319ajlsa31_2 140319ajlsa40_2 140319ajlsa42_2 140319ajlsa43_2 140319ajlsa48_1 140319ajlsa49_1 140319ajlsa50_1 140320ajlsa02_1 140320ajlsa03_1 140320ajlsa04_1 140320ajlsa07_2 140320ajlsa08_2 140320ajlsa10_2 140320ajlsa11_2 140320ajlsa12_2 140320ajlsa15_2 140320ajlsa16_1 140320ajlsa18_1 140320ajlsa19_1 140320ajlsa20_1 140320ajlsa23_1 140320ajlsa24_1 140320ajlsa27_1 140320ajlsa30_1 140320ajlsa31_1 140320ajlsa32_1 140320ajlsa33_1 140320ajlsa34_1 140320ajlsa35_1 140320ajlsa37_2 140320ajlsa42_1 140320ajlsa43_1 140320ajlsa45_1 140320ajlsa47_1 140321ajlsa10_1 Factors Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 1 - Score 0 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 Source:Group 2 - Score 50 1_5-anhydroglucitol 33127.4905 33999.0209 27557.4205 22083.1431 32790.7193 23836.4031 50602.8403 23282.0870 47794.8847 47567.2517 21720.4157 24141.2266 43413.2140 61488.5676 34909.8769 39972.8833 33950.2937 33749.8374 33917.3861 35890.7030 41772.6594 39840.4768 45623.3281 31521.9997 27810.8046 32247.7692 31766.6578 39862.8222 30666.7120 37404.9091 47131.9757 53665.7668 31530.5726 25572.8830 41565.4479 20439.1833 18914.0892 40853.7428 34556.3327 26543.6895 35695.4624 22661.5478 19721.3434 38876.0037 30168.2627 25129.6855 34754.4275 42537.5791 28007.8288 21228.5192 38888.4337 77465.1945 42083.8188 32883.7108 34421.8418 37439.4728 44177.4848 39758.6138 38176.3765 41426.0916 34103.3838 35964.7897 40268.5897 66602.8216 30986.0255 36661.2651 43147.2078 22689.2657 24351.8549 33778.1718 29130.7932 27358.8629 41175.8799 44848.8128 27797.4312 30558.6888 38385.8965 37081.7407 49493.4746 32710.6699 22074.5245 24480.8528 29687.1583 54498.8100 38575.9876 29142.3032 42446.9849 28044.7537 35413.2792 44998.7520 38931.9663 28852.5825 33956.3977 32860.8720 39201.6670 29539.2544 37618.1342 1-monoolein 530.7847 728.8730 410.2431 399.9565 433.2054 200.9236 326.4109 383.3259 1203.5640 504.3145 645.9185 388.5015 717.8977 646.9887 377.7606 2435.3056 198.9628 783.4739 1252.3748 137.0882 222.9995 3449.7876 1046.9312 179.5509 101.8159 125.3069 4699.8176 230.0705 260.5413 293.8276 1035.4411 5476.8686 143.8019 175.3866 239.4717 4471.3326 4203.9137 192.8216 167.1536 750.6657 463.9439 517.2431 111.4620 116.7504 219.8468 179.6350 468.3435 9348.3769 391.9812 303.4582 532.1604 234.9549 1450.4911 419.0730 561.9546 1317.0327 3011.1811 185.5185 6126.4876 1000.5585 270.2202 320.0082 7093.5318 273.3632 296.2864 560.9840 269.1802 649.9990 167.4875 3713.3682 266.4298 1209.7632 226.6062 535.7830 255.7927 4354.4068 190.8183 465.2503 226.9461 566.5326 258.9157 277.1174 905.2836 227.0924 272.1819 256.2573 237.6627 345.8975 175.5881 4163.1512 547.0967 515.5389 403.2328 1925.2005 2783.1321 499.0982 290.1313 1-monopalmitin 313.8636 209.6316 656.7198 373.0287 441.5765 319.7626 304.0401 270.6297 321.9901 551.4737 211.5552 611.4122 355.6031 120.0188 188.8803 552.4494 336.4281 356.9527 299.9108 254.8825 225.9082 219.7840 241.5237 281.2243 446.2195 214.0278 425.2950 307.2200 257.1866 287.2494 296.3443 272.9002 242.7376 232.7662 280.0964 267.5067 298.9137 225.9764 348.1090 395.1265 338.6452 231.0527 298.4705 207.1378 265.4980 238.2325 237.8225 979.8629 295.2777 195.7795 392.7850 432.1914 545.6366 243.3327 277.6717 245.6231 200.2348 442.0688 1397.7965 288.9741 291.4140 586.1082 1288.4850 397.0836 361.4337 396.7415 340.7345 480.5440 241.9264 241.1032 273.2613 273.2057 186.5668 217.0260 244.1658 574.3760 342.0767 297.2432 424.4020 251.4263 245.8391 479.0479 210.2408 247.2286 379.5091 247.2658 231.3531 237.6838 242.4248 189.3652 150.6498 342.2263 363.3088 623.3131 465.1288 198.3826 311.2520 1-monostearin 200.6040 333.2605 243.1683 255.8138 194.6285 257.2803 350.8154 259.5188 207.3212 339.7386 518.7603 471.2969 236.1128 204.2704 299.8100 248.1494 200.7716 106.8374 253.7707 246.7587 213.3039 138.6488 150.8291 151.4285 178.8419 185.6737 219.8385 395.3907 136.4207 98.6734 229.3141 246.4905 230.0830 266.3278 195.6398 192.2704 323.0683 189.3316 286.7682 324.1681 241.5669 274.3751 247.6933 206.1963 162.1820 212.2959 223.2194 177.9291 183.0722 138.5516 450.7073 330.8228 399.2255 196.0180 522.2872 264.1108 469.4029 298.3338 189.6101 403.1931 262.2726 230.5435 504.9998 298.1073 114.2309 355.1477 260.0940 255.4471 203.6731 193.6419 143.4622 340.4723 229.1619 155.9874 224.7875 287.7777 282.7369 413.5558 248.7431 219.5863 162.1492 584.3096 306.2412 277.4330 163.9960 262.5514 187.1857 192.2727 478.0526 364.3118 157.6978 197.0661 204.6107 337.2555 222.5360 194.7919 215.6531 2_3-dihydroxybutanoic acid NIST 189.0860 155.8799 133.1636 119.5910 164.2832 291.5843 133.2082 84.1253 162.3711 171.3129 145.1629 147.5456 175.8897 209.0394 92.9411 222.7911 140.1784 202.9082 193.3491 146.2274 123.1345 64.7028 107.4534 165.4897 140.7716 138.1120 166.4198 174.9638 79.3924 153.4920 120.8309 181.0951 189.8185 160.2297 137.9101 87.7756 135.8698 115.1694 115.0140 91.8725 69.9867 156.2232 188.2469 148.7626 141.7591 119.1162 40.6802 190.4593 115.8965 197.2855 171.0515 168.9475 116.6181 186.7241 277.6717 113.5677 231.9660 100.2803 181.5170 261.5615 163.3684 110.1103 149.0485 156.7125 209.7208 75.7222 243.0573 177.0425 143.7084 127.1962 86.5327 88.9988 102.2284 220.9015 124.0207 153.3242 179.1831 113.7278 226.9461 127.3600 207.9171 287.8584 157.4406 181.2264 168.2891 85.4191 63.0963 155.5573 118.9467 225.8925 173.5556 285.9217 152.7095 95.0817 87.8683 122.9792 84.4827 2_3-dihydroxypyridine 104.6212 449.3642 272.9440 481.5318 138.1235 286.6837 270.4838 280.1533 300.8910 85.6565 205.9287 285.5380 354.6472 156.5808 280.8220 128.6030 422.3438 243.4898 132.9275 403.1408 35.8738 88.3244 174.4885 33.5306 185.9248 104.2700 129.4376 214.9162 154.3120 92.0952 236.3699 271.6426 129.9969 114.7591 104.7689 157.7872 237.5206 167.5192 99.6788 101.5826 234.7940 240.2423 137.4698 195.8394 165.7861 170.9895 177.3238 227.2146 492.3756 356.1680 1060.7006 283.6747 375.3912 256.0063 142.6137 387.3626 355.6082 336.7745 241.6373 306.1069 158.0700 331.4780 201.9999 474.8507 209.7208 365.8128 438.4117 70.8170 60.9985 33.2229 94.5029 149.0213 222.3467 151.1431 182.1554 181.6302 180.3466 131.8209 267.9759 126.2621 143.8421 264.2282 378.2415 128.6484 133.0858 250.8624 123.0378 197.1036 214.1041 184.5590 174.4366 161.8757 127.7569 167.4087 77.3623 58.3478 176.7466 2_4-diaminobutyric acid minor1 716.0314 1644.8018 1344.8696 2515.3700 1444.0180 1070.7759 1556.8071 1164.2631 1206.3161 572.6472 1093.7853 910.7493 2195.7537 848.8746 1315.1666 1001.6541 1480.4643 1660.5341 1410.5695 2570.1497 362.6166 729.1900 559.9406 698.7342 665.7878 898.1850 880.3811 823.8454 1026.5102 1027.3002 698.5259 1437.4422 495.8288 652.8279 304.6850 430.5186 1662.6444 575.8472 900.1761 323.4212 666.0022 1683.0092 489.1943 349.3097 839.7426 285.3026 569.5224 1035.8312 1126.4845 448.0338 1379.2728 1400.3000 1383.2441 1416.0611 1029.4630 3265.2904 1149.9823 1045.4217 1371.2048 1210.7215 1156.8252 1728.5029 903.1162 1860.5193 721.0826 2322.8578 864.3298 419.8437 679.2548 477.4602 718.4495 436.7152 1003.5417 647.2026 1455.9513 1153.4696 1286.8601 1099.8000 1042.4133 1036.4472 1550.8789 599.3470 3953.2958 1587.4091 906.7006 727.4112 1207.2426 1099.5290 1186.0690 1150.6100 1565.5247 778.5869 614.8303 548.5480 241.6378 484.7357 935.9791 2-deoxytetronic acid 1273.6913 1489.9969 748.5283 1625.1698 1629.2290 1618.4153 1562.9082 1388.0683 1770.4867 941.2587 1626.0492 1137.9059 1296.2307 1692.9803 4085.4110 2526.7767 2369.4664 2017.4868 1160.0946 875.3335 2337.6168 1343.3528 1454.0711 1438.5705 3109.3705 1073.7976 2115.1747 1323.9389 1074.5929 5964.2614 1903.3066 1676.3871 5895.8765 1084.7986 927.9529 1346.9380 2419.4897 1195.3192 1114.8688 931.4230 831.9384 1486.0892 1157.9663 818.1944 1451.2289 3920.2694 1059.7707 3703.9320 3786.9366 1277.0846 399.1203 1791.6297 2534.1032 2883.6615 653.5673 1650.6928 2241.9732 5788.6777 686.7586 2806.3610 1097.6593 1975.1042 992.3492 1860.5193 2568.4105 4225.5108 1670.7348 1517.5075 759.8970 2003.8140 1476.7496 1270.8206 2943.3249 1713.9242 1853.8511 2304.5804 2391.0466 933.0853 2338.6984 1361.4349 1213.5039 1422.1064 1892.1675 1510.2201 2966.5250 1304.6645 3016.0032 2052.1965 1232.5149 1016.0357 3085.2379 1137.5286 1794.5858 1308.3887 2088.7817 1543.0753 2673.4320 2-hydroxybutanoic acid 22268.9606 13099.2876 9361.1527 32493.1002 19035.9245 28739.4297 13690.9541 8441.8994 18114.0054 7161.4584 18255.6370 20738.1236 11198.6305 19091.7309 18834.0645 11808.8322 27238.9157 17872.4814 24408.1260 14061.1862 20264.8397 17740.8846 13346.8937 10407.4626 25447.7893 18763.1034 19335.5119 21889.7661 11745.6023 32266.2155 14849.8489 87497.8493 20878.8807 9657.0897 13051.2085 23603.2860 17250.4384 11653.0537 16296.7138 5669.9538 24109.2811 27098.8106 17022.7245 12522.4231 34101.4776 45622.4830 12433.5297 23543.4415 24405.4407 18994.3742 30192.8608 12066.7829 21899.5208 25495.8597 18797.6161 24014.7186 14006.5878 27848.6623 12091.1128 46274.6884 11559.4214 17297.6462 15994.2767 14507.1020 14314.5603 39646.4252 23778.7239 29524.3722 13252.1897 26621.0153 29348.2636 17399.2723 61655.6282 39753.5458 21695.8711 32025.8833 29274.3220 12345.9335 20504.6410 34473.9477 20381.1113 20618.3946 7621.4704 13875.0075 36590.0043 25674.2873 12781.2074 25675.6455 23228.6008 13200.7746 16023.5026 17640.0516 22530.1363 28438.3558 22064.4880 13269.1907 20069.0817 2-hydroxyglutaric acid 188.1262 140.8294 176.1730 122.7589 104.6390 256.0551 172.8656 128.5689 136.6852 157.8389 36.0094 153.9145 188.3167 125.5826 221.8594 198.3384 75.0632 49.6918 153.8004 234.5731 102.7737 207.4597 81.8223 113.5714 39.8410 126.2215 110.9465 185.9852 93.9290 111.8299 98.7814 242.7177 98.9357 132.0813 125.0812 126.4387 138.8892 102.9545 197.8240 103.8234 53.0544 95.8344 80.5003 101.6858 193.4171 108.5495 94.9204 107.7599 176.4284 114.4557 226.2587 195.6648 173.6503 227.2795 127.5023 206.0065 231.9660 146.2420 249.7304 169.0441 157.1869 139.9319 158.8543 196.7744 85.6732 211.1689 120.3929 209.9219 110.6245 104.4148 190.1443 101.4173 127.7855 152.1120 142.1071 172.1949 166.3843 404.5093 130.7825 128.4580 173.9181 167.5594 27.8401 106.2747 114.1962 195.1152 128.2958 100.4842 159.7285 131.6905 85.4563 96.7735 71.8633 96.7070 109.8353 134.6488 133.3937 2-hydroxyvaleric acid 963.6669 102.1282 798.9816 856.1445 1120.6835 1219.0184 1112.4409 1129.3431 1356.7616 874.8509 597.5309 658.1172 935.8480 1327.3601 858.4560 677.4297 802.1820 1234.8410 1030.4628 691.5337 1401.9883 1358.7583 737.3865 1384.4889 1405.0601 747.2680 63.6915 938.1919 703.3496 1118.2990 923.4301 1155.7387 1608.2801 188.3782 725.8986 935.2285 948.0696 861.1533 710.0196 989.6837 993.3593 866.4478 805.0033 881.2773 1623.0218 799.2316 839.6805 948.9551 837.8505 851.6407 1341.2613 1409.7297 1315.1459 1481.1188 772.5695 892.6947 1174.0543 1062.1350 660.1669 1825.2197 1105.6070 1151.5706 579.5241 831.8725 1827.6945 1177.4265 619.0010 448.9293 1122.7866 1502.6232 976.9091 633.3405 1645.8766 1579.2518 1036.0896 1394.0706 3012.3696 830.9887 1392.4487 960.6900 730.9792 1119.2106 780.4831 937.4552 1347.1716 891.9553 826.5615 758.4625 640.0468 915.1050 1289.7739 1062.7491 859.3651 878.4895 1137.5121 808.7905 1040.4708 2-ketoisocaproic acid 1583.7156 1466.3462 2956.0664 9098.4165 1549.7034 5870.8904 2465.8767 7418.9034 5088.5439 5838.1141 1635.0515 1135.7830 4528.2042 3436.8295 4330.2558 1369.3500 10168.8093 8381.3490 1768.7048 6797.5432 3576.7185 4888.6541 4545.5740 3009.1001 5715.8587 2906.7536 2962.6828 2536.2867 3021.3840 3491.9435 3623.1620 2257.4005 3169.3931 2259.4559 1556.5662 2755.5279 2208.1366 1852.3086 2852.3466 7257.1823 2067.9934 2835.6473 2029.8469 2847.2036 5021.6366 4793.4683 2578.4971 5327.8481 10498.5989 5088.7604 9357.1532 8547.1736 6314.4030 5074.5007 2616.1582 8139.8962 5859.3296 8881.4879 4549.4864 5351.1605 8770.6778 7531.0884 5598.1439 8691.0643 2389.9247 3003.2908 9825.6467 2149.8022 5691.4733 7389.7167 1625.9047 7116.8022 16018.3322 7534.8718 2671.6126 12331.9819 2545.7956 4748.1377 9644.5666 5282.1479 2132.7853 2401.6842 6106.5843 4158.1394 10552.4147 4709.7400 3795.2425 4842.5655 3941.1023 4618.7812 8921.8172 1835.1777 4488.4607 9852.7355 8595.8096 6052.0149 11166.1640 3-aminoisobutyric acid 383.9310 83.8526 1661.6501 1650.5136 379.8395 296.4849 268.4501 137.2989 1745.7182 130.8908 542.3915 221.8492 195.0082 263.8824 303.8075 55.2449 2023.9946 386.7678 437.2326 170.5986 988.9544 801.0820 293.7716 319.0814 302.7918 1691.1854 449.9497 553.8225 353.3521 458.2833 242.5437 311.8860 289.9046 386.5001 468.2527 777.4413 474.0348 388.2606 630.2766 267.4013 169.3226 488.3615 481.7635 119.5750 449.3043 719.5006 563.2639 354.1875 208.9090 2065.4735 1609.1516 80.9377 82.5690 174.0505 87.8349 1493.1066 167.4094 458.7822 262.4481 271.8412 88.3073 375.0633 1365.9510 1941.8213 199.9041 277.2925 428.1897 494.4545 90.9809 499.2924 416.7235 355.9953 357.7993 250.9363 149.8583 2529.8490 244.3405 692.7060 552.6201 255.8180 504.7548 1020.3936 211.2008 380.3517 261.0199 366.8526 408.0227 241.5486 265.0813 31.7211 673.0787 485.6271 358.3183 481.0969 627.4941 402.1511 805.9203 3-hydroxybutyric acid 4724.2715 12159.7080 4149.5762 12769.3045 7062.0852 7709.8317 4003.3635 2094.4037 6270.0915 3342.5272 8036.8464 53365.8783 4145.8353 6628.0576 18670.1683 3467.7520 12503.0051 4669.3721 49220.5275 5602.3373 27101.2296 37439.2849 6889.8323 3806.2628 8422.3922 5491.5508 12028.4512 25546.0968 8271.3462 37943.2275 2743.8308 5764.8601 6388.2541 6123.3744 8489.4862 38003.7147 24632.7001 3772.6718 11312.7748 2924.9821 11466.5267 64774.8481 5654.8389 3084.4705 66187.0925 144042.2815 24895.2226 6313.5584 74191.4768 19507.9188 84800.8413 5367.0310 7848.3143 10230.1123 15842.3963 4586.7250 3877.7711 67999.2048 3940.1905 56657.1961 7999.7554 13358.9075 3228.0767 7397.3023 9066.1857 78479.1037 22076.1872 17620.7908 5904.4512 8126.3153 65307.1735 2867.6253 8354.6128 32487.0499 4710.2028 14903.1105 64339.5145 6200.7525 35479.2346 30588.3685 45614.9303 31754.6478 15890.9433 15745.4431 47667.8932 51211.9041 2800.4242 6687.9965 45934.9687 3529.6908 6085.0194 20786.9502 4418.5936 12202.9591 54603.4475 3322.2348 18739.5912 3-phosphoglycerate 146.8536 134.3792 134.8178 148.1027 151.7265 135.9910 95.5845 844.4280 66.9666 131.8532 133.9099 101.9020 87.9449 85.8413 132.9158 61.5845 59.6888 111.8065 151.6033 217.3102 104.7128 74.9731 271.0980 135.2040 105.3574 119.8190 117.1102 95.0591 107.3475 183.0941 117.3030 148.3974 153.0052 120.1723 65.2133 79.4160 136.8763 82.0146 133.4162 584.1001 121.9123 124.7160 152.3314 80.9721 116.5308 98.9433 91.7912 53.4623 250.9861 131.0216 98.6488 174.4482 79.1641 116.5969 100.1129 131.1751 124.7364 128.6930 493.6800 134.7784 232.2481 289.0396 549.1260 129.6119 117.8006 190.9052 152.1947 180.8363 307.0604 104.4148 186.7286 154.1957 127.7855 129.8281 173.1122 215.8333 117.5162 153.7911 515.4368 120.7725 183.0717 208.3751 1935.3677 147.6660 344.3058 131.2757 109.3669 131.4024 145.0018 110.5431 111.0051 82.6974 64.8766 405.5192 199.6138 142.7277 172.3002 aconitic acid 166.0502 211.7817 148.0515 185.3264 223.9274 278.1077 141.3430 131.7435 176.1313 154.9516 169.9193 208.0500 211.2588 108.8912 181.8847 162.1122 273.1217 152.3882 139.5189 142.1655 204.5778 238.2705 197.1622 140.6122 177.0712 184.7590 157.1742 236.9589 178.9124 135.9501 161.4018 182.3527 178.3143 156.9818 205.2615 146.2927 160.0245 206.7815 248.4302 123.9906 147.8751 173.2896 138.7083 125.2242 172.9942 295.8694 153.3330 133.6556 192.6687 166.4126 66.9726 191.7358 200.8896 191.7935 204.0037 239.4605 268.0739 204.7389 250.8865 261.5615 177.4976 279.8638 186.3106 220.3402 135.6492 218.6345 177.1819 257.9763 134.4035 183.2004 198.1144 170.7536 182.3072 190.8666 183.4473 232.3451 187.3277 255.8877 252.5897 146.0249 196.1483 279.2656 204.4808 200.2440 162.2788 277.8369 171.4116 152.6587 172.1896 190.3265 173.5556 123.1663 178.6601 160.9074 201.5240 161.5786 246.7783 adenosine-5-monophosphate 191.9655 349.3860 267.1543 380.9487 268.9222 96.7864 138.2925 262.6933 180.7181 172.2754 141.7870 123.1316 121.4021 128.7619 107.9316 69.7354 136.5609 122.5731 161.4904 213.2483 93.0781 127.3515 525.4372 134.1224 257.6386 123.4776 154.0924 165.3202 138.6571 162.2630 135.8245 159.7158 322.1162 200.2872 172.1203 205.8548 144.9278 171.0092 329.7067 621.4467 85.7901 164.1000 366.5861 121.4581 110.5241 146.9741 138.7298 149.5273 265.0117 106.1727 109.5092 260.1006 223.0215 159.6871 163.3918 224.4942 165.2211 115.3223 176.8924 213.5895 278.1679 232.8375 174.5436 151.9994 134.7568 157.8434 328.2409 257.9763 347.3815 106.3132 327.9136 176.9628 141.4159 294.5353 276.4628 304.2895 219.9065 158.9605 250.0253 161.3959 362.2204 236.3017 5609.3024 164.4462 266.1716 249.0641 121.9862 250.2443 203.9087 297.9859 113.6481 93.2545 172.6715 199.1026 121.2964 168.7598 111.1614 alanine 192070.1453 163880.3121 175138.2507 179879.0527 154829.0768 156536.6583 144701.7117 149243.9237 87817.0576 184722.5097 127808.5887 76588.9252 203843.7519 121554.3960 145005.1073 187808.3405 171704.9219 148184.2387 119854.4671 161421.8489 180798.3216 132395.2285 268890.7648 215834.2463 203067.0371 184294.3956 180354.8581 146125.1066 152737.5580 162104.0194 188949.4879 101313.8949 156002.0173 132727.6040 186768.6955 152271.9158 116177.7774 152945.8942 157590.6175 158349.3869 152208.6033 133465.7775 192971.6854 159184.4773 122155.5150 124474.5562 165681.9984 187294.9941 123161.8082 124179.1566 81776.2155 118869.9131 195715.8477 155422.0035 156957.2141 162219.5211 166827.3129 124128.5701 190789.3898 92232.9902 148888.7028 196142.0713 184245.5166 142177.1405 157407.5102 97635.7479 91051.0689 198352.1354 151819.1448 181840.1864 142362.3058 196952.3531 160306.8483 106915.3454 198169.5752 149499.3329 122113.2499 123595.0328 131558.1970 177470.7278 159378.3023 186497.8690 184041.3735 178793.2818 146879.4810 126790.7335 212218.0990 200559.6997 141351.7848 199931.2248 207160.2426 73775.7261 223751.3115 222527.6552 110059.7904 224569.0687 197478.2522 alloxanoic acid NIST 219.8005 461.1895 609.5750 717.5457 512.7310 229.1019 350.8154 797.6035 559.5839 287.7672 392.7274 313.1364 667.2338 232.8841 453.7125 328.7527 816.6520 534.1868 626.1874 1054.0558 176.4605 213.6219 273.0696 520.2650 429.3977 704.2795 328.7304 460.1411 504.3095 598.6189 740.8608 608.6807 261.1442 225.1877 265.1294 241.3830 750.8067 329.8034 552.0671 239.0179 288.9772 469.9823 239.0241 278.6945 420.4720 229.5870 320.2260 552.1649 357.2860 385.5350 5105.3004 658.5025 670.7670 333.7376 297.5054 718.3815 458.4611 834.8331 563.0495 720.7219 241.9619 594.1370 389.2911 1365.6377 334.6609 651.6373 435.0044 235.2137 273.9765 272.4276 344.9924 214.2181 509.4380 389.4842 749.2917 728.8796 641.1030 462.6656 689.8135 520.4195 791.1313 380.2309 216.9609 926.2683 546.9396 739.1001 428.0032 625.1277 561.8818 634.4216 761.1780 722.2823 188.6411 276.3057 235.9072 426.3879 387.9533 alpha-ketoglutarate 158.3716 95.6780 91.8084 212.2541 101.4998 207.0493 113.8879 384.1195 98.1565 86.6189 72.0188 168.7752 134.7851 88.2257 153.9025 89.6598 302.0618 215.3311 118.6460 199.0317 162.8866 182.8110 107.4534 110.3265 140.7716 111.5871 133.5467 152.9211 111.8203 138.1428 176.3954 159.7158 140.3506 127.7507 178.5347 110.7645 150.9665 143.9618 211.6257 301.0132 134.3293 112.9008 141.1852 118.6335 170.5915 144.0922 119.9544 107.7599 180.8576 125.7507 194.5824 141.4444 152.3697 133.4950 62.3345 380.3196 125.8306 342.6242 176.8924 143.9159 190.7437 283.3047 236.3203 175.5652 149.0356 155.7104 268.0445 202.3343 143.7084 202.1849 155.9867 132.4634 574.1826 219.9326 218.3281 549.6082 136.1326 320.5058 216.6886 293.1477 194.8406 212.6715 127.6805 151.0220 370.0643 153.7544 133.5538 113.0447 169.9239 134.5743 144.4829 113.4889 127.7569 451.0284 126.0719 214.5404 243.4435 aminomalonate 2125.0584 1549.1238 2565.6738 2543.0898 1728.6361 2581.3786 1891.3528 2370.5888 3054.7776 2395.4939 3988.0403 3439.1933 2407.9684 1789.1543 2469.4351 3994.8431 2084.5878 2455.6028 1801.6620 2025.8588 2285.2604 1535.4071 2125.4083 2132.9782 2034.5482 2264.6702 3027.4016 2065.1243 4546.6126 2872.4935 2052.3608 2130.3824 1925.7946 1697.5691 1417.5870 1330.2188 2077.2990 1327.0661 1682.2711 2218.3853 1064.4748 1360.0604 2043.4700 2903.6957 2818.3635 2706.0521 1752.3767 2681.4663 3965.5796 1596.3557 5308.0282 3674.4124 2199.5709 2768.7544 3102.5558 3149.9620 3266.1249 2904.7847 3619.9344 1312.3764 3063.3791 3849.2740 5464.7847 3572.5742 4166.7508 2323.9243 1395.8756 1265.8541 1533.2343 1646.9054 1734.0707 1618.5370 1462.7175 2336.9051 2923.5296 2291.6068 3498.7236 1923.0345 2543.8474 3073.1100 4049.8076 2601.4665 4029.1361 3922.0976 2652.2709 3253.1194 2819.3531 2152.6807 2272.4493 3764.2346 3057.0461 2487.9590 1455.2314 1579.0057 1262.6289 2144.5066 2351.0639 arachidonic acid 3909.3779 3721.7672 4627.6417 3940.9576 4901.2901 3216.0032 4913.4500 2749.1529 3269.4376 3845.8793 8183.1346 8262.5559 3451.8356 5064.6340 5439.5528 6753.4674 1152.1757 3409.6852 3552.7896 660.0542 715.5376 849.3523 825.1237 142.7754 1291.7345 773.7928 2172.7026 247.9802 192.3309 1097.4679 722.3393 612.4535 380.7873 280.4020 471.4599 1118.0944 939.0116 527.8600 326.6397 2313.2455 1465.2049 304.5695 1222.3666 1094.0643 934.6491 874.1595 1169.2942 974.8508 2105.3301 3536.8315 6031.1509 2740.8791 5321.0209 3415.9518 5691.3247 675.2434 3549.5173 3444.6267 5149.5330 5294.0510 4331.4715 1277.7387 5908.9885 960.3061 3818.7035 5021.1269 802.9976 1884.2384 1084.5332 949.2250 1948.1254 821.6869 679.8186 988.2434 245.4576 1205.3640 1496.2948 1214.8202 1573.2363 2372.6297 904.8973 363.0453 652.8026 643.2419 1224.3892 627.6057 306.0171 1020.3011 1845.3738 592.1268 724.1763 752.1941 910.2682 1111.7240 916.8864 523.3350 648.0710 asparagine 1691.2163 1734.0296 1389.5332 863.2725 1226.3689 1554.7078 1483.5934 1642.0316 1119.1678 992.2677 1585.5386 1438.3046 771.4293 1429.0979 1291.1818 1678.1782 2562.0986 1332.5682 938.1825 956.5709 1913.9177 1978.0563 1416.6103 1165.9992 1016.3888 918.3073 1465.9322 1179.2838 1284.8150 1161.0575 1671.3467 1993.3035 1578.3693 1760.3619 1250.8121 1596.6806 1023.5528 956.2554 1481.3800 909.0151 901.9251 1387.6292 1310.2977 1234.3531 820.5210 1223.8234 1396.6859 1696.5913 704.2373 915.6455 3285.2758 2461.1334 2190.2074 1229.3371 1496.9714 2884.0904 1596.4074 2259.6484 1267.1505 1080.5118 2212.9801 1301.8254 1238.4753 3072.9794 1376.1254 1280.8779 1065.3632 1501.0678 1084.5332 1651.6515 1641.8450 1370.1681 863.8296 848.7267 971.4955 968.3012 983.1797 2066.4867 978.3042 910.1851 2063.4796 1136.3962 3448.3337 2049.4246 973.6728 1822.5741 1228.2747 1810.6480 1039.9344 1813.8689 1637.7662 1448.9634 1559.0339 1119.8507 978.0121 1098.7342 1329.4905 aspartic acid 955.9883 909.4786 729.5049 696.1619 1080.9207 755.9139 717.9006 5340.3724 662.3271 846.9404 690.9302 393.8089 791.5037 1275.6964 641.5934 537.0533 655.6730 804.1788 788.7764 914.9367 560.4075 812.3793 1984.4373 712.7955 555.1183 712.5113 898.8722 544.1788 863.2526 518.5838 653.5451 552.0885 883.5187 457.9539 646.7874 349.0126 545.4923 948.4029 917.0448 4650.3928 685.1921 581.5702 970.9579 520.6692 619.8958 384.2460 768.7510 629.8522 3344.7582 2121.9483 1057.0805 1184.2043 1304.9312 806.0396 1103.1310 902.3787 699.1805 572.4331 979.2668 659.0437 830.0883 1263.9749 756.0289 691.6560 718.4053 1148.6308 1084.6714 2778.3032 2184.5746 744.1924 1695.3586 540.2022 878.3120 977.5859 1635.5230 1220.6964 997.1420 2238.3709 980.8686 1403.1563 733.5945 764.7581 19105.0361 1098.5453 837.1525 955.7949 1408.0991 1162.3317 782.7829 739.1972 1358.4914 598.2363 883.3195 2048.7253 758.3414 869.8313 1111.6141 azelaic acid 79.6657 173.0805 90.9813 125.1349 94.1751 121.2893 117.9553 148.4098 86.2310 118.3792 108.0282 96.5946 96.5482 85.0464 97.9379 57.0562 82.2983 81.9915 108.7589 89.3612 80.4737 117.0812 71.9642 147.1019 19.4778 88.7209 113.0011 106.0804 115.1749 128.2755 111.1291 164.7462 158.7573 114.7591 140.0482 102.4049 92.5928 85.5046 231.5615 92.6195 69.9867 131.2800 169.6699 85.6797 139.3564 97.0221 104.3081 97.7357 95.9653 249.2423 126.7049 99.0111 103.8497 83.6456 107.6686 149.6628 106.1354 127.0217 151.4569 125.6409 158.0700 138.7849 115.7087 108.4026 101.7369 101.3184 134.0222 145.4278 164.3859 75.9380 114.9975 119.0101 48.5585 64.9140 153.7340 159.2213 80.2833 173.1765 170.5301 88.9324 138.6114 163.2630 261.1210 77.1890 120.2065 94.4106 106.2121 131.4024 105.3528 93.2407 72.2414 131.0841 94.8196 168.2214 89.7785 96.0495 259.0061 behenic acid 465.5164 473.0149 566.5656 445.8921 585.9783 594.1949 545.0350 454.7531 461.4274 432.1321 639.1667 521.1864 620.3936 327.4685 467.7036 467.3178 745.2062 386.7678 816.2408 491.4865 654.4551 781.5684 637.8196 442.3875 1643.2209 563.4236 771.4892 570.3545 542.3284 624.9318 524.7764 741.9868 753.5218 508.8377 691.6884 527.6988 674.3170 435.3754 651.7459 719.2946 703.2532 596.0110 650.1950 656.2503 520.1839 542.7474 637.3227 674.9610 488.6846 752.9980 649.8149 536.7031 689.4940 403.0198 687.5679 1133.9159 748.4186 391.0930 1048.6364 497.9949 429.1733 610.1948 578.5435 1000.3679 443.5372 626.0411 837.0711 832.0999 645.1370 543.9059 608.0064 630.2359 655.9653 609.4168 811.3021 1106.2929 791.1979 754.7394 762.8978 940.9272 780.6701 1056.9129 771.8431 852.4354 510.0191 568.2619 866.5225 879.2367 945.9099 577.7081 735.6292 978.2922 821.4372 585.1179 855.7606 987.4246 1168.3065 benzoic acid 3133.8372 4276.4847 3920.4686 3780.9750 3574.4678 4272.0774 4218.9371 2868.9918 2805.2582 3284.7813 4242.3566 4430.6151 4084.6562 3920.8788 4367.2324 3964.9565 3861.6876 3734.3382 4366.8332 4151.2334 2319.1951 2035.5698 2094.8481 2548.3249 2572.8447 2335.0981 1648.7885 2996.4278 2473.4646 2868.1080 2726.1913 3855.8161 2817.3662 2482.4783 2174.4887 1569.5119 3281.0052 2337.4162 3786.2601 1945.7554 2475.4965 4492.4004 2385.2868 2936.6494 2908.4646 2168.1078 2046.5256 2158.5386 2428.6591 4460.0071 5293.5476 4101.1032 3778.5973 4510.9489 3543.6193 4219.6109 3582.3427 4005.3605 4698.6310 5948.5259 3528.7584 4976.7580 4115.5036 5268.1330 2565.7332 4583.8580 2206.8237 2769.4511 2284.8603 2013.3062 2482.1235 2090.4378 2412.5893 2801.9608 3455.7851 2934.3890 3388.1886 2128.5201 3166.9874 2600.9995 2661.0780 2702.4318 2930.8917 2532.6951 2667.7260 3224.3467 2349.2856 1928.5237 3056.3650 3239.3949 2696.7199 3074.7584 2731.8027 3018.2332 1890.1230 2584.3594 2687.8830 beta-alanine 112.2998 155.8799 200.1589 239.1819 365.1901 232.7774 527.7485 415.0713 276.1225 277.1805 390.4769 102.9635 312.5866 211.4238 310.8030 301.5830 355.4200 222.7849 454.8098 146.2274 154.1605 139.6758 135.0561 263.9182 298.3650 194.8202 246.5478 341.6617 247.1228 297.1167 349.2629 409.9791 172.5622 238.1793 80.1803 178.6861 595.8144 184.0966 279.1006 126.2314 237.0516 19.6920 395.0709 189.2486 276.3101 198.8473 199.2285 195.4714 240.6513 283.1272 268.7953 503.6994 232.3850 473.9918 171.8920 295.8041 237.4369 335.9389 138.7391 437.4588 328.5030 258.0711 201.9999 89.5500 282.9000 493.7939 204.4407 175.7779 135.4374 148.0791 191.2829 248.3688 205.3086 274.1891 328.1381 391.5664 328.1144 59.4486 344.9067 139.4373 286.3765 214.8197 236.1609 195.7693 81.5687 320.9960 270.2625 226.0894 294.5348 257.6136 132.1490 321.1121 290.4474 143.8415 262.6497 155.2950 247.8900 beta-sitosterol 219.8005 297.7844 407.7618 219.3821 276.2469 465.5547 358.9503 240.4715 313.7339 329.1518 257.6922 447.9443 238.0247 244.8065 393.7505 281.6586 312.9143 413.2701 303.2065 245.7433 139.6171 239.2976 206.0345 213.0815 134.5741 166.4661 203.4019 139.1445 183.3853 197.3469 154.3460 250.2633 187.5176 244.6751 144.3245 196.4502 185.1856 113.4245 202.4246 137.4353 138.8445 221.8631 163.4776 148.7626 142.9605 199.8079 170.0223 128.6436 268.7027 102.4077 419.0310 360.6833 370.2838 855.8890 277.6717 547.5898 378.5860 337.6102 396.5626 306.1069 554.5696 286.7457 418.7086 311.0685 332.8760 315.6868 176.0462 184.6301 146.8100 133.8407 129.7991 220.4273 196.7896 192.8044 202.8255 255.9334 131.4785 166.7147 208.9955 146.0249 135.9961 350.1561 153.6006 205.8374 138.2375 136.6706 190.3405 272.4668 147.2674 100.9307 151.5308 131.0841 136.7399 186.1000 156.6348 120.2863 135.6169 butane-2_3-diol NIST 327.3012 365.5115 224.1449 351.6449 177.8863 400.6221 222.6915 623.0038 337.5850 197.2986 255.4416 320.5668 268.6142 196.3221 316.7992 183.8479 170.0228 376.8294 397.6839 290.4239 380.0688 577.1898 225.7507 6481.1386 687.0363 665.8643 383.1764 720.5203 393.6074 317.9478 516.8386 598.6199 8492.3631 517.4988 335.6880 400.2151 297.9072 479.8727 432.4526 602.0264 504.5814 459.4799 1751.1919 620.4719 401.2504 341.0183 425.5772 669.9489 329.9728 332.8251 208.1580 317.4642 242.5997 394.5707 250.2823 390.8840 338.1014 258.2217 431.2474 350.6524 264.9218 284.4517 353.0096 325.2079 211.5057 427.6703 697.3699 1187.4496 299.8233 2582.8412 355.2397 547.4463 2721.8301 384.6399 620.1035 685.2411 888.9341 55901.1151 535.9517 622.5271 738.8251 562.8276 5079.3802 388.1825 337.4369 722.9154 1093.6692 497.5900 485.9824 272.9935 1574.3347 400.2904 267.4911 367.3240 510.9731 660.6768 791.4693 capric acid 256.2740 452.5893 435.8833 366.6928 370.4220 280.5580 363.0177 268.2488 356.8494 347.4380 466.9968 566.8300 355.6031 397.4132 366.7676 584.1473 525.4427 400.0189 474.5841 285.3465 460.5425 364.5950 416.9980 315.8365 412.5759 317.3831 457.1407 501.4711 385.7800 378.2482 201.0908 251.5209 335.9212 204.6177 240.5408 374.0914 326.0876 212.8890 366.5112 389.1511 393.9573 485.7359 318.2859 472.6509 397.6463 558.1173 296.2351 280.6769 475.3971 594.1154 830.8218 457.3370 421.3574 653.1117 257.8380 585.4457 399.3754 467.9745 527.2086 402.0509 445.0686 2150.5926 458.9125 373.5178 211.5057 394.6085 386.1657 572.8591 382.5332 185.0989 658.1043 229.7412 301.5737 403.0483 391.4403 357.3633 352.5485 491.0975 559.0310 454.5436 462.9099 618.6807 512.6420 232.6858 260.1612 552.0772 228.1983 284.0611 394.2235 355.6606 339.1823 299.1181 306.4170 312.8755 449.8474 306.1016 321.2565 caprylic acid 1128.7573 1191.1375 1123.2060 1191.9496 1011.8590 1313.3544 1433.7675 934.1088 1227.4151 1098.1352 1882.6161 1521.1000 1382.2637 1357.5635 1122.2888 1131.1628 1054.5030 1017.0254 1088.6872 989.0659 576.8901 570.0006 676.2663 710.6322 807.4447 795.7444 2551.7698 1960.4215 1376.5077 1047.0349 830.8225 990.9925 830.5996 754.5955 683.1358 569.4967 825.2835 674.4392 1055.0615 667.0094 784.5281 1090.9365 670.0105 782.4161 792.8900 656.1000 557.0054 511.2328 1215.8060 1880.9890 1683.3644 1323.2914 1201.0815 1967.7842 1257.0782 618.8997 1198.1262 1404.7592 1386.2349 1843.4948 1261.9109 2971.8322 1116.8832 1422.1956 1124.4605 1294.7426 572.4339 823.2478 445.5995 744.1924 735.5283 561.9345 673.8553 594.8838 946.9497 678.1646 929.6575 1061.0291 756.4869 1090.2459 649.9045 893.6499 1307.5252 642.1232 766.7458 838.0064 741.3815 763.2934 1252.9058 1414.9523 2336.3937 782.1059 629.8018 721.6454 581.6498 576.2969 1117.1722 cholesterol 41735.2246 46610.2432 64347.7928 59405.8171 52663.7557 52600.3357 52210.4902 34239.0168 50819.3897 47366.1034 71057.7853 61231.4408 39988.1442 46198.4916 49905.3740 54121.9273 54553.7991 42004.4724 43618.8966 39457.0269 13480.8062 13646.1233 13246.3410 11772.4821 12975.7784 12926.7301 20258.0116 13525.9440 13080.7365 15576.1510 15929.3889 14200.8726 20196.6846 12950.4604 11535.2671 14564.4855 15499.2270 16723.1268 18222.8145 11848.5676 12929.4740 15334.8128 16804.7543 13356.6236 15185.0446 12778.0993 12580.6041 11420.8747 48305.9566 7187.3658 57823.5686 46368.6329 47103.5053 55935.2597 68361.0638 47138.5033 35302.5974 40422.9705 58050.7530 60965.5371 60969.9869 56771.0559 61698.2336 40326.9627 32645.9433 44064.9742 12230.0964 18548.9995 13729.8392 13289.1501 13598.1654 13192.5251 11511.7653 16965.8147 19982.8352 20799.0149 13089.6710 17483.0721 17714.6148 18925.0434 16252.8443 12294.1313 14318.4571 11799.8532 11544.1184 11731.1910 15707.8242 13635.8992 14627.0516 11682.9691 12242.2802 11999.0356 16164.2474 14532.0534 11471.5854 12365.2484 11377.3707 citric acid 31847.0805 23847.4762 22118.3906 28374.7361 26961.2813 34152.1162 25542.4151 16906.8141 32332.9400 23861.5829 34422.7291 40240.6851 30725.2565 17332.7800 31517.0270 29227.2898 31503.0509 24658.7239 31098.4441 19874.7408 24699.6216 28483.5993 31035.2985 19274.6813 31428.3695 23120.4898 26002.5755 36352.5242 26647.8911 32011.8573 25833.9920 22582.8082 21081.3537 29514.7511 34535.2425 36741.4175 27211.2078 32486.5082 29934.3044 17387.8084 30707.2185 27122.4410 16876.5854 25807.4900 37733.1540 37028.8222 22951.9620 21125.9451 34732.7786 26880.5220 43316.7682 30595.2196 30502.0223 38236.1853 30993.4468 35034.3034 30883.2077 34453.7884 19691.7033 38824.1826 23515.3423 37704.7624 20461.8093 28211.7887 22037.6404 35367.5890 17979.4230 37744.2043 29607.0336 36096.1792 37761.2959 21826.4470 25018.6875 35413.0256 29138.4050 32608.5152 28825.2009 32104.8550 31712.1864 26001.2112 53524.9356 37060.6943 18428.2334 27882.0194 29537.3164 55235.5938 33996.2870 23623.4489 43088.1765 23391.8918 26315.2640 16359.1222 24255.8531 26110.8867 30788.2796 27296.0053 37271.3106 citrulline 361.8550 465.4897 161.2851 166.3185 252.1800 224.2014 265.3995 582.5284 324.7421 236.7583 291.4510 334.3660 329.7932 453.0511 235.8505 441.9595 255.9385 328.7940 253.7707 309.7178 532.2902 440.5951 432.7710 320.1631 557.7743 603.6681 573.2237 454.6304 576.9926 429.7777 336.0333 250.2633 421.0519 586.7873 336.7571 381.4060 377.4162 254.7688 295.9693 392.1388 381.5403 443.7263 546.1638 597.8751 569.4392 663.7849 302.4936 432.7101 389.7666 575.2905 257.9349 337.1093 276.6488 432.5915 398.5627 295.8041 410.3172 326.7465 260.1358 205.5942 273.7525 283.3047 320.6504 374.6961 287.3621 467.1312 472.4852 371.7893 434.2268 487.9017 516.9193 566.0740 341.6131 311.9749 656.2762 511.8669 798.1790 463.9579 448.7634 283.2663 453.7563 743.2762 422.4017 522.4243 304.8094 407.3143 424.8484 263.7710 337.5822 470.0487 332.1344 384.4548 564.9252 337.2555 472.7695 377.9143 556.9187 conduritol-beta-epoxide 134.3759 367.6616 111.6589 1440.6354 279.3861 165.3944 147.4442 109.5217 123.8423 132.8157 157.5411 111.4553 115.6666 201.0911 158.8993 129.5086 98.5770 154.8728 242.7849 1015.4681 267.5994 141.7299 111.3966 134.1224 104.4720 139.0266 103.7555 431.2101 93.9290 181.9977 212.5565 168.5190 123.0944 237.0967 180.6729 87.7756 168.0760 176.2441 308.2375 82.1624 318.3265 145.7208 471.8558 137.4642 199.4238 66.2824 94.9204 246.4276 119.5875 51.9569 312.2370 235.7407 118.3206 97.1641 122.7800 194.5617 280.1099 142.0637 796.5937 123.3565 133.3440 172.0474 919.7861 681.0514 912.0624 193.0382 188.5397 169.4550 278.1120 103.4655 162.8182 110.7311 191.6782 124.9837 192.4905 123.8388 819.1225 135.6980 253.8719 161.3959 203.9942 165.4112 119.0405 173.3956 223.2407 258.9548 292.3462 137.1996 140.4704 389.3041 1397.2551 134.6032 155.7038 93.4563 122.2515 129.2629 156.7376 creatinine 2750.8660 1599.6504 524.3834 373.0287 1228.4617 1731.1286 1587.3128 653.9555 1063.2094 1284.8471 1713.8220 1552.9444 617.5258 1948.9144 761.5174 1415.5384 624.0198 496.0897 655.8489 758.5546 4207.9041 4123.5181 2563.1083 1240.6318 1728.2150 1498.1946 1633.3792 2672.6758 2004.9376 1514.0891 158.7559 871.5201 3743.4502 4554.6386 2969.8769 2558.0328 1511.6779 2471.7806 2456.6985 3360.4429 3966.6642 2041.4035 1254.5667 3143.7873 1932.9697 2192.1232 2779.8118 1500.2846 889.5241 1682.1975 188.2472 534.3457 552.4464 1282.5661 3077.9998 775.6055 1592.0307 1005.3095 979.2668 837.2253 1337.8551 1378.6732 888.4075 717.5784 1697.3999 1182.7591 3124.5352 1551.6514 3661.9797 4021.8663 4273.1236 4037.0286 1475.4960 2264.2401 1162.6941 734.7767 1690.6037 1336.3022 1836.0834 1054.0141 1247.5029 3024.6613 2324.1693 1094.0706 1475.1057 1351.4203 1457.5246 963.2956 1088.6460 894.9189 1239.5573 1874.7668 5359.8029 4355.8778 5654.1325 2876.0984 2663.4275 cysteine 597.9726 475.1650 523.5563 447.4761 486.5713 757.1390 618.2487 261.8997 5673.8136 474.4791 735.9420 5155.6056 483.6967 753.4955 691.5617 619.4678 383.4556 633.5704 4236.1029 645.8377 1353.5102 1028.0552 722.5994 655.4690 794.1644 384.1525 934.8271 504.2265 579.2291 649.0520 528.3043 6168.5512 480.8734 342.1121 387.0034 501.5751 3517.5194 444.1004 438.5866 457.1218 440.2388 282.2519 329.4321 320.1221 3489.9173 474.5438 373.4231 436.8869 323.3291 237.9474 3688.0162 398.4019 377.9449 618.4706 1022.8517 648.8323 668.5435 278.2777 541.0825 741.2814 1398.7871 1321.3241 599.1357 545.5481 401.5930 756.1553 797.3187 823.2478 1354.3742 1133.3747 478.2073 778.2224 1022.2836 652.0469 326.8462 536.6346 450.2847 1276.8536 868.0366 1006.8031 771.5165 4867.8144 4885.4595 696.9386 677.4496 546.6823 847.5936 550.7307 693.2896 741.1197 834.3005 218.1803 505.0392 615.1865 394.4521 428.1832 439.0876 cysteine-glycine 191.0057 189.2060 167.9019 82.3673 161.1440 128.6401 247.0961 119.0453 134.8505 160.7262 307.2051 227.1566 130.0054 189.9635 154.9018 220.0741 137.4652 185.5160 87.8860 163.4904 283.1124 158.1623 177.4460 249.8570 166.4469 205.7960 417.0767 180.4745 221.4042 110.7335 108.4832 218.8232 213.9772 256.5841 255.5078 234.0684 143.9214 242.5538 366.5112 113.5335 174.9667 189.0432 189.4854 173.2425 105.7187 182.5168 196.0993 240.5802 112.9437 225.1464 143.9005 93.5105 129.3865 315.9945 222.8929 154.0647 271.3564 142.0637 212.7333 115.3612 231.3650 158.2836 144.1456 119.0073 166.8842 200.5038 335.0556 240.2720 250.1974 259.1384 270.9841 310.4611 234.2733 220.9015 173.1122 326.6984 175.6925 266.2266 292.3373 279.9725 166.0722 292.1548 432.9617 167.8022 132.2272 79.1251 90.4380 160.3882 256.0187 162.4504 249.3210 160.1162 372.2917 169.0341 276.9761 155.2950 202.3138 cystine 4171.4108 2619.8575 811.3881 1644.1776 2206.8362 3132.6934 4144.7066 230.1543 1121.0025 1918.1275 3136.1931 2431.8494 2249.2853 5369.0526 2249.5744 3605.4115 351.8025 1561.1505 2054.3341 2082.7250 6284.7084 6287.4665 4951.7281 4070.1810 5090.7974 4183.6031 5636.6993 4930.6736 6698.0348 2433.9449 3479.3998 608.6807 6494.0923 3737.2504 4808.6776 5232.0548 2898.5567 4364.2239 4488.6121 1085.2908 7310.2212 3776.9246 4402.7490 4811.2468 7480.7969 4406.3405 4392.4156 5857.4586 1982.7898 2243.9340 180.1019 286.8179 390.7133 5957.4266 9998.0689 993.9371 4036.4270 1988.0560 4186.4524 420.3259 2776.3805 2610.5326 2967.2418 867.2212 6422.8111 7479.4313 8111.7523 2640.4630 2544.3625 7862.4307 2164.4572 5057.4106 5092.6762 6615.4179 1660.0687 6881.8969 2759.8844 2848.3657 4899.2142 2407.7635 7928.3124 4148.1684 1024.3241 3169.2249 2931.3217 363.2560 7121.4692 2640.6088 6883.0519 6791.1944 4619.9278 5619.9017 7385.9482 3745.5673 8196.5820 7394.9123 6429.5762 dodecanol 152.6126 234.3574 229.9347 225.7180 182.0718 231.5522 220.6578 226.9797 194.4783 177.0875 236.3116 294.0298 262.8786 165.3239 246.8436 193.8101 139.2740 96.8990 337.2623 192.9389 184.2170 224.9192 195.1906 188.2040 209.8294 152.7463 123.2739 261.7569 229.2316 201.7324 208.1466 173.5495 189.8185 155.8992 155.0152 173.4614 209.3402 117.7869 239.2291 95.6072 194.1566 158.8488 183.2931 168.5349 133.3497 177.7138 166.8930 160.3868 153.5444 257.5253 221.7335 209.0235 213.6580 209.5365 171.8920 226.2550 182.7279 159.6127 146.8322 130.2097 143.0578 225.9556 177.4854 137.8599 206.1511 232.4991 206.7123 407.1978 203.6731 179.4035 276.6771 282.5196 253.0152 202.4930 322.9706 343.2103 314.1521 218.4092 328.2384 271.1891 262.8387 309.3404 149.7606 262.8902 254.1509 207.7033 148.2763 183.5769 145.0018 174.9466 179.7226 175.9518 117.7759 120.2742 120.3413 121.1839 161.1841 erythritol 923.3542 1012.6819 886.6545 1720.2090 951.1684 972.7644 837.8896 1294.4193 1086.1431 889.2874 1315.4681 1031.7580 1241.7431 795.6213 688.5636 1454.4815 1014.7104 902.7342 1037.0542 813.3899 1473.7360 1002.3795 1198.7460 1476.4276 1243.0399 1119.5300 838.2625 695.7223 790.5694 859.5553 1146.5703 1188.4365 2275.5207 1081.5507 905.5024 889.2508 1008.4562 1115.9221 1344.8968 1078.5685 1080.2782 680.0302 970.9579 950.0094 977.8977 663.7849 731.2000 1093.4702 1427.6677 864.4417 1202.7910 1250.9976 2412.3777 1738.8149 1093.6864 978.0905 920.2047 1241.8038 1395.4841 928.6005 968.7307 1473.8728 1509.1160 1383.3120 1407.3604 701.7633 977.9080 1024.3175 1341.9677 1261.5200 901.7623 947.9411 1155.1805 1215.9270 1072.2623 1077.9869 1179.8157 2639.0031 966.7646 1608.4695 1017.3556 674.5339 2014.0880 1679.1410 1481.9746 2039.2689 1542.7046 887.9325 849.6196 1320.7503 1502.0932 819.9356 914.2606 968.6952 1218.6948 1005.3777 861.5010 ethanolamine 2991.7827 1971.6121 106125.5966 2650.8008 1743.2855 2574.0277 2402.8316 6269.7194 4235.4078 2650.5384 2114.4265 4007.0848 2499.7370 3081.5421 2626.3356 3196.0556 2529.5411 3928.9644 1948.8710 1818.7033 4642.2684 3962.2747 6271.7289 6432.4652 8809.2928 5581.1864 7959.3851 7965.6761 6485.5763 7817.1293 7581.4754 9110.0887 6466.4824 6161.2665 5609.4111 5394.0217 6402.9924 6562.0408 7802.5482 8242.3844 6752.5854 7216.4597 5995.4172 5220.8147 8088.6792 4575.4087 6593.3172 8875.5701 3081.9611 3415.5989 125466.7631 1837.9920 2320.4452 5569.6152 3758.0121 78426.8346 2854.7135 3574.9911 2032.5279 3701.8380 3284.1473 3592.3498 3720.3290 2057.2937 3004.8083 3038.4856 3607.2424 5567.9878 5470.2244 4777.4494 5339.9812 5745.5992 7130.4282 6684.2074 8997.9601 7792.4067 6194.6141 9221.0023 8146.9790 5155.8858 8064.3086 5656.2026 5825.3032 7360.9247 7530.9381 7810.0042 8569.5293 8296.7099 7502.7078 5489.6690 6799.5048 5559.1983 6820.0249 6773.5525 6553.8272 7741.4085 8727.2826 fructose 24384.4207 26504.9599 19282.2542 19880.6103 14372.1648 19542.2731 32385.8585 692.0500 22883.3112 25569.9001 31683.7647 32549.2052 23731.7285 22768.5980 24061.7516 29503.5145 3678.0992 21986.9619 28190.5177 2261.4474 249.1777 397.4599 609.2311 226.0611 374.5056 379.5792 325.6486 354.0607 628.4300 304.7913 310.4559 448.9649 433.7064 276.0715 398.7632 372.0015 243.5593 615.9820 424.7850 785.7715 382.6691 246.8063 324.4783 254.2146 205.4306 309.3180 865.7575 188.7886 14891.5930 22539.4887 21985.1016 17050.3423 24047.1669 32912.4376 24360.4940 1933.2914 23053.2614 20394.4967 20756.5260 30814.0037 18488.0096 2791.7559 25093.0991 4889.9020 27751.8630 21211.8080 194.2187 345.2329 521.0722 315.1427 241.3808 371.5184 323.7231 573.5687 372.0621 495.3550 317.6427 1232.9133 593.6499 332.6732 440.6797 236.3017 384.0015 1047.0859 366.6299 739.9992 414.3324 336.2356 52.1100 356.6218 363.8502 285.0420 324.3829 498.1629 403.0480 438.9551 2637.8604 fucose 1 564.3786 646.0954 745.2199 645.4744 648.7617 673.8292 736.2040 503.1648 621.0464 559.1731 615.5356 683.5928 589.8041 500.7407 657.5833 742.6369 770.5288 1012.8844 632.7789 840.8076 792.1331 633.6764 608.2453 793.9178 571.9400 628.3637 811.5532 958.8569 755.9051 752.1109 1142.1604 598.6199 574.0571 526.1598 502.4630 497.3953 680.3557 516.5175 841.9023 420.5222 518.1272 746.9830 648.9565 893.5173 840.9439 603.2662 661.3136 534.6226 1021.6609 453.3048 849.8275 651.4303 769.5093 855.8890 815.0702 673.4827 820.6344 643.4650 552.6441 1379.7656 596.9571 1007.0508 660.9124 1342.0719 491.7283 749.7562 931.3409 732.1973 667.8822 840.0641 804.9822 705.7815 750.5265 826.4428 769.9618 757.1856 881.9529 873.6367 765.4621 700.4802 784.5930 1142.8408 1000.3240 528.0177 776.1906 945.9043 770.8265 636.7220 737.4698 828.5930 694.2226 525.2162 573.9081 464.0310 650.4163 601.4313 768.1254 fumaric acid 216.9210 151.5798 239.0328 220.9661 166.3760 251.1545 219.6410 442.0549 266.9490 245.4202 247.5646 220.7877 260.9668 169.2980 299.8100 225.5080 283.9742 243.4898 239.4892 157.3975 208.4561 314.2706 86.7514 261.7549 221.3390 151.8317 157.1742 170.8308 180.0307 160.0703 149.0541 308.1132 250.7905 255.5015 130.4266 217.3492 149.9601 159.6667 190.1564 275.6176 150.1327 60.3888 164.7161 128.0488 231.8603 293.9482 131.4282 128.6436 234.0076 444.2688 715.8824 178.3772 189.8237 241.6429 238.9487 316.9330 198.0464 168.8051 91.3366 328.9507 221.6512 341.8008 222.5922 215.6270 182.9479 152.5109 145.3800 194.7468 236.7570 205.9818 248.2123 214.2181 240.2366 328.4456 291.9654 268.9070 272.2652 438.1107 353.8820 154.8083 197.4559 382.3791 1767.3670 134.2418 248.9992 71.0327 207.1662 135.2672 132.5407 166.2953 132.1490 182.9899 161.6924 235.6725 147.0839 105.0261 241.2203 gluconic acid 145.8938 197.8062 190.2337 163.1506 137.0771 165.3944 248.1130 111.1090 207.3212 117.4167 360.0939 305.7061 164.4186 177.2463 199.8733 275.3190 110.3339 156.5291 219.7149 202.0781 168.7040 137.6218 114.3541 165.4897 109.7842 125.3069 174.6380 190.1182 175.5578 155.6848 149.9361 109.4116 92.0332 89.8586 63.0751 64.7868 142.9150 69.7997 125.7486 42.5751 72.2443 126.0288 108.9851 120.5166 120.1348 61.4794 87.6188 96.9003 217.7673 115.2087 212.6831 182.3062 244.3022 59.9883 256.8935 228.8961 225.4009 165.4624 147.9884 312.9601 143.0578 112.4043 221.6116 69.5191 192.7647 162.1094 187.4040 113.8131 154.0471 170.8605 155.9867 113.8357 66.4484 156.9563 184.7392 222.9098 201.2901 94.3424 212.8421 174.5711 189.6100 270.6728 128.6405 136.4792 176.0167 243.6693 121.9862 123.6729 193.7133 138.4192 207.9144 153.0781 66.8728 78.0157 92.6437 87.0729 107.8266 glucose 226010.6098 260171.0952 217848.1997 274576.8735 171674.9073 320291.8654 316128.4425 788.8736 329604.9956 228059.8717 272046.4629 263774.4535 225061.4046 255061.3918 216153.0194 321865.1666 237556.1922 207343.1461 292514.1100 335710.6935 260448.9052 258746.3962 194557.6661 308704.2467 307230.9485 288175.6216 388648.7193 316814.0328 278931.2177 299829.1205 283901.3814 209181.1680 225627.4301 299179.2376 199681.9940 203108.6372 316942.0829 181504.4264 220993.9891 45214.7254 319428.2198 227059.2038 231326.9984 264604.4490 256230.8094 209591.7598 257268.7132 300149.6425 307767.9546 254962.8586 224933.6908 292867.7992 253655.4745 315428.4627 280766.6649 382991.5358 307781.6647 328035.9322 267547.9547 288166.5589 235755.6790 315359.4535 294224.6772 350227.7413 257431.8390 243933.1260 356374.1973 260080.5451 282027.2331 305038.2013 276632.6613 242373.8402 292362.0373 604705.1945 270405.1732 303895.6044 392247.9902 214944.3431 330220.6268 398891.6490 350399.2410 280133.4790 184552.0955 324104.4242 420357.8869 284937.4739 284647.3946 169237.6151 243800.0530 289490.4011 262903.3194 328729.9400 313110.3054 252842.4516 265927.6050 216114.9192 263992.7960 glutamic acid 4030.3162 2864.9652 3343.9778 5697.5982 4600.9762 2619.3580 3191.9121 12702.1340 5018.8252 4303.0346 2574.6716 1938.2614 3836.1164 6869.6849 2657.3160 3130.8484 4124.8612 4115.3086 4538.2109 6240.0512 3984.9046 1586.7585 6390.0262 3245.9775 2335.5693 6861.6945 4149.1942 2971.6298 3130.9679 3948.0340 5234.5342 2804.4586 4174.8558 2680.6002 2331.6420 1994.8058 3715.7887 5532.4958 3208.1232 11167.3664 4655.2428 2586.2153 3681.9614 2402.7988 3169.1573 2455.3317 3410.8760 4220.1769 13649.2120 3502.9466 1700.5601 2565.6451 12812.6710 5994.6025 5683.7690 3446.6465 3305.5153 3257.4369 8131.2676 4362.0239 4648.4946 5333.4696 9890.1523 7931.0675 4616.5349 7682.0681 8763.6909 15788.4005 13984.1721 2774.5847 6542.3310 2984.5656 5435.9931 2876.5635 12482.1666 3525.2768 6625.1188 64249.7731 2792.5905 61755.3469 2862.4569 2360.8685 20711.1225 12258.5126 3991.7149 6108.8152 3560.7346 6010.6943 5273.3059 3923.8012 6892.8901 4861.5493 4433.5651 14943.2613 4091.6053 2511.6490 2474.4531 glutamine 60770.5260 47040.2567 18111.9033 18834.3875 24369.3736 23610.9766 51198.7181 3461.0438 22964.9555 15534.6190 32016.8515 36961.7752 30587.6037 40118.0693 26463.2297 37383.6164 13401.0509 28463.4589 20982.7711 26404.2004 120760.0617 92406.8597 91634.0799 29425.7971 44284.6249 33824.6235 37237.9646 34259.8466 45055.7458 41540.4227 41918.6089 9858.3635 21144.6265 48155.5326 51548.4251 47650.6748 12116.5710 23573.9637 20240.9264 9246.2597 24730.1306 30136.6290 29489.1301 62520.7865 13289.3168 33163.3078 21786.8401 21912.8427 21884.5073 24140.3624 10749.0965 26969.5270 14641.1069 66003.1502 35730.8654 30001.2311 61743.4376 23721.2942 36289.5247 8381.3907 31658.1555 21378.6106 29343.9231 24144.3329 43213.1945 52122.4537 87981.0512 58934.9314 53666.3023 119660.2533 76129.4596 88112.9866 29713.5250 18077.1041 41341.5250 40451.6368 46478.2220 3141.7318 22421.5018 2776.6685 31651.7899 106075.8187 63820.0943 35873.8806 40428.8852 31004.4398 40726.5591 30798.4073 34618.0352 48647.6372 36991.1385 12699.3239 57578.4566 26275.8575 52037.1208 22863.3667 32150.1042 glutaric acid 122.8579 115.0286 60.3785 71.2794 88.9431 112.7133 152.5285 75.3954 87.1483 65.4454 153.0399 119.9472 90.8126 79.4826 105.9329 109.5842 69.6370 93.5862 86.7874 62.9590 83.3824 71.8920 53.2338 98.4285 61.0896 89.6356 92.4554 122.6124 143.1300 130.4682 108.4832 133.3061 87.4315 118.0070 76.9731 76.2812 79.5090 79.3971 65.9413 38.0935 59.8273 145.7208 142.4237 76.2644 72.0809 102.7858 104.3081 101.0771 28.7896 124.9977 85.9783 47.1481 178.7577 105.6132 80.2792 67.7884 87.5343 52.6471 28.9040 107.3659 69.7627 138.7849 103.9417 108.4026 64.2549 82.1212 82.9121 74.6108 78.5744 27.5275 114.9975 87.9640 39.1875 99.7932 122.7288 81.3798 86.1009 59.4486 24.3614 122.9683 87.6129 158.9666 32.6401 111.8682 59.2446 116.8893 18.9289 104.3490 28.3207 111.5044 36.1207 92.3747 77.8519 95.8943 59.2156 64.6314 43.3530 glyceric acid 2663.5216 3735.7427 3053.6646 2916.1185 3009.4173 3080.0122 2858.3832 5689.5719 3609.7747 3195.2751 3581.8093 3480.5910 3042.7009 2404.3500 2830.2064 2823.8315 2822.5590 2988.1331 10095.8987 930.1687 1695.7660 1892.8129 3039.2550 1396.3868 1544.0610 1350.9361 1383.7496 1817.1440 1866.2805 1975.6616 1221.5383 3263.4843 1576.0685 2081.9040 1518.0796 1082.5662 1578.1031 1786.8714 1562.6566 4716.8697 2016.0678 1818.2275 2933.9276 1962.1601 2000.2452 2427.4738 1291.3347 1341.5685 2990.4250 1983.3967 3955.0014 2687.4445 4208.4670 3875.5802 2356.4313 1999.3191 3108.5631 3696.1630 5592.3420 3666.4301 3096.9359 2409.8107 6069.8040 1973.6351 3118.1467 1837.5959 1191.4349 3184.2365 2900.0150 1311.8290 3365.6683 1419.8419 1996.0087 1542.4349 3630.1892 2232.6360 4622.6900 4605.9779 2100.2127 2133.2807 2948.7621 2032.1943 2808.9712 4889.7571 2263.3169 4468.7682 1814.0187 1794.2227 1929.2030 1661.9922 1670.3629 1813.1837 1674.8137 2038.9734 2046.7578 1934.4545 2325.4968 glycerol 20772.5894 32409.0459 24601.3541 40638.7490 15002.0915 25797.8588 16660.1747 27570.8925 33163.1423 23363.0429 19756.7785 51610.1913 26834.6525 24420.2473 23363.1943 19983.2719 18841.7800 29654.4055 33998.6806 22418.4883 17752.7016 38262.9615 46500.6998 9529.1774 18145.3725 22838.7780 53203.9897 27152.4577 26664.6642 25446.7843 13142.3412 12349.6785 15205.0342 18137.3569 35751.8444 29646.2204 12590.6058 14595.1095 18399.1692 82697.9673 37436.0987 25778.1342 19141.7410 19309.9530 38259.3447 30868.3989 26634.0392 31026.4869 21211.2741 32932.3669 27940.2296 22294.0022 38441.4179 28770.7123 34915.7951 25812.4331 21172.3674 37847.4393 51052.5214 33857.9402 19054.9423 37211.5599 48087.7523 18025.4748 16143.1472 22425.4959 19051.6008 50626.5780 30919.0190 26392.2520 96192.5320 23316.6600 9759.4008 41615.7065 11540.3845 37584.4746 24856.4126 81938.3308 27227.1168 40143.6654 50131.5708 21497.0072 35754.3825 25993.6849 29049.6214 40601.9513 16366.1289 26140.3849 49052.5063 13302.6665 22634.4748 33819.7029 19110.6419 33537.8209 30110.1658 23680.2361 37968.2926 glycerol-3-galactoside 930.0730 980.4309 1185.2387 136.2228 958.4931 1129.5828 821.6199 428.5631 1114.5810 962.4323 1899.4955 1311.9886 797.2392 1207.3414 633.5985 1182.7851 847.4008 805.8352 493.2599 736.2143 132.8302 299.8922 182.3750 348.2855 168.2177 232.3208 480.7682 544.1788 211.3403 313.5623 138.4704 300.5675 1224.0415 823.8840 531.3279 626.9688 476.0477 492.9601 253.0307 368.9839 555.3781 578.9447 346.7707 425.5741 152.5713 587.8963 691.5629 397.6255 924.9574 98.6427 121.2746 459.6945 188.9724 134.3399 1738.7535 592.4887 764.8313 1054.6140 1129.5675 1278.1107 2019.5872 1151.5706 1194.3492 519.6257 702.3416 718.8274 168.0957 164.3966 162.3181 163.2667 149.1551 117.9752 221.4948 453.4293 138.2314 309.0072 271.1016 585.4400 246.1788 484.1877 177.8411 148.2256 721.9229 635.4111 317.6886 270.6437 199.8050 237.6838 487.1153 233.5825 271.3459 459.2343 1110.8865 649.3183 185.2875 443.4434 1146.0742 glycerol-alpha-phosphate 1046.2121 923.4541 1363.0659 1002.6632 1573.7704 425.1250 1585.2791 1164.2631 610.9555 2303.1004 2253.9629 2003.0117 439.7243 929.9469 1374.1292 1546.8583 248.7035 1331.7400 1271.0506 134.0418 150.2823 97.5677 372.6365 112.4897 99.1599 119.8190 125.3285 155.6765 133.0661 80.0351 92.6076 184.8679 404.9461 261.9973 245.8861 127.4837 84.5412 325.4409 237.6956 574.3900 168.1938 325.5743 190.7239 168.5349 217.4441 69.1643 39.6371 186.2826 600.8901 203.3095 1105.0473 1014.4710 1643.7196 819.5581 1235.3556 246.5035 1121.5337 851.5465 2179.3601 1252.9825 1555.0910 274.1289 2801.5234 431.2540 1338.6434 892.6685 146.5158 237.7428 4.1355 168.0128 268.7069 166.6141 206.1605 158.8940 153.7340 112.0446 119.8432 398.0475 173.0945 221.7821 69.3057 296.4512 311.0412 210.3121 126.2168 152.8553 199.8050 141.0644 113.2826 153.7992 203.5094 101.1723 228.5652 271.4297 150.9042 192.0990 47.7994 glycine 24003.3691 20996.4864 28100.8272 25127.5645 32486.2198 28460.0968 28361.1410 39653.9909 25566.5618 33306.8930 46892.1067 34436.5156 36448.3637 19826.1505 30673.5615 36905.4307 26366.1924 25124.1704 22981.0779 22692.6647 37206.0169 31939.5491 41899.9204 27996.9613 26736.8677 25126.3144 35542.9484 25901.5352 39680.5448 35361.2724 22493.0627 34200.5607 36693.6348 34599.8800 41944.9678 27526.0208 31886.1370 20742.7149 23729.6837 35583.7962 15783.1243 20688.4099 27978.2007 38973.9234 34000.5644 27363.1151 20091.8329 28606.4844 23746.2332 21089.9676 26570.0072 35279.3882 27165.2119 27527.0118 32286.4145 25143.3523 30881.0193 29300.2190 47416.4008 31760.8792 35957.8364 39185.5171 47620.0146 37988.0578 39797.8689 27490.3496 19504.7777 27445.3870 23931.0684 33757.2888 32605.7660 27325.7471 19654.2543 14760.6754 35844.5659 25504.8879 30679.8618 19315.6413 36656.2769 25643.2855 44793.7230 41870.5073 35793.7427 35398.4409 20633.4482 41711.5006 31234.7722 28810.9457 24747.7207 33652.2186 29726.4693 26106.8540 25495.4946 33020.9667 22542.0330 37589.4575 27046.6837 glycolic acid 1129.7171 1283.5904 945.3788 1086.6145 1028.6012 1544.9067 958.8956 621.4165 1264.1092 12.5116 1056.6506 1236.6235 922.4651 877.4884 984.3762 1406.4818 938.7428 901.0778 1577.5528 903.7666 540.0467 855.5145 907.9318 884.7749 1111.1219 1221.0560 961.5365 1537.4774 1784.6517 1549.1730 1306.2081 1021.1750 1041.1255 949.4695 1040.2053 709.5197 586.7565 865.5158 706.9526 981.4674 1039.6408 887.4526 783.9494 820.0775 1077.6096 560.9991 829.2497 659.0894 1061.5234 1505.9960 1097.8070 1408.9439 943.1597 1872.3099 1217.4108 1278.2965 969.4428 1291.1083 854.4016 1480.2783 714.4058 1505.9883 1184.5433 266.2935 993.2734 1005.7185 1604.8594 915.5628 817.7939 1029.9091 931.3656 744.0717 830.6054 977.5859 1043.8409 679.3441 1293.8413 1362.1495 1352.7011 1241.7604 868.2829 517.7155 1123.2045 1394.9959 1317.9786 1239.0267 1054.7598 1054.1179 1513.4558 1215.9747 1604.2884 570.9637 492.0638 620.0625 344.7875 907.5329 1078.2657 heptadecanoic acid 2121.2190 2552.1304 2973.4356 2919.2865 2411.9286 2135.4261 2161.8366 1926.1530 2243.8396 1830.5461 2895.3803 4015.5767 2502.6047 2095.1625 2685.2983 2686.1720 2518.6885 2692.4670 3049.6425 2204.5812 2971.7111 3122.1656 2558.1793 1412.6113 3502.4686 2767.7270 3039.7290 2344.7909 2769.7884 2810.0003 1846.8601 3745.1469 2767.8983 2167.4320 2574.3210 2940.4837 2481.8892 1881.9734 3487.2238 2479.0642 2759.9584 2907.8512 2335.7482 2620.2935 2186.4542 2771.3740 2218.6340 2146.0084 2309.8099 8807.8174 4044.5998 2478.4210 2932.4775 2808.4649 3878.9032 2460.6327 2007.8188 3747.1388 3432.6366 3055.3584 2416.0868 2678.2046 3284.9505 1993.6661 2178.4191 2518.0290 2880.3422 3443.4773 3315.6321 2825.8428 3850.7072 2627.5354 1895.4842 2757.3930 3066.9285 4926.4239 4129.3549 2384.4078 3924.7565 3093.9707 2951.3774 3694.8988 3006.7320 3348.2139 2864.3495 3762.9366 3474.5030 3259.9393 5503.2696 2843.3621 3220.9108 5520.4889 3246.8229 2372.9782 4318.9168 3337.4950 2871.2993 hexitol 511.5881 310.6848 411.8973 466.4839 431.1126 428.8004 520.6305 241.2652 478.8570 323.3772 423.1104 432.0221 316.4103 71.5344 436.7232 657.5053 564.3309 576.4248 649.2575 212.2328 425.6382 689.1359 512.6217 1022.1422 1019.0448 279.8825 404.7493 373.3480 508.7823 636.9919 224.9042 485.4354 2208.7967 619.2663 385.9343 424.2489 357.2874 225.9764 525.9973 277.8584 614.0766 597.3238 865.6882 412.3926 216.2427 434.1979 273.2873 218.8611 2508.3841 140.8106 688.7314 509.9858 1040.1996 882.9259 264.4492 553.7524 165.2211 841.5185 645.1368 540.2559 299.3616 708.8353 757.0095 523.1606 1119.1059 300.7557 626.9515 472.9565 343.2460 583.7734 633.0553 375.6579 836.5688 429.2077 266.1278 534.2758 1120.4758 2277.1417 639.8084 1966.3951 251.0698 388.8237 1444.8058 337.8418 564.9706 836.2081 807.6327 301.4526 209.5728 436.4051 469.5693 240.1743 343.3468 221.8572 644.6857 508.0748 371.2791 hexuronic acid 558.6197 693.3968 714.6171 1778.8165 3600.6275 980.1153 930.4236 384.1195 1365.0177 1208.8149 1146.6741 888.4583 740.8398 941.0745 480.6954 989.8806 1163.9326 666.6982 1098.5744 2776.2897 520.6554 825.7306 599.3730 700.8975 640.1124 717.0846 2264.1307 876.1968 571.4016 1461.4633 707.3457 959.5524 697.1515 1001.4359 700.2410 4035.5893 1045.6946 940.5505 716.1537 430.9792 1105.1122 682.6558 922.6577 2066.6706 1518.5045 3014.4095 394.2847 1163.6394 5476.6633 765.7990 961.1468 998.7550 985.7210 1394.9385 1477.1377 2915.7837 613.8345 1279.4089 1641.7461 1193.5886 3032.4716 1102.2504 1674.8344 868.3995 991.4886 728.4260 647.3955 695.5243 1047.3138 519.2261 804.9822 529.8535 2856.4308 762.4976 709.2434 592.0672 124.4973 929.2082 1077.0322 5343.6321 972.8953 1643.3707 885.1235 806.5694 2438.4750 703.1342 609.9309 536.2378 604.9292 2199.3281 844.8724 842.8093 881.3233 579.4293 687.6648 918.3048 633.6201 hippuric acid 2008.9192 2171.5684 1676.5379 1808.1202 1661.6671 1520.4038 1337.1661 283.3278 2031.0143 2216.4815 2542.0381 1349.1404 2013.1725 1878.9697 2048.7017 2413.5699 312.9143 1801.3275 2356.4421 1332.2941 520.6554 172.5407 467.2744 810.1423 699.4313 691.4744 401.6675 498.7158 402.5530 498.8491 174.6315 348.3565 861.6608 744.8518 193.5017 585.1709 510.2668 134.3644 1064.2627 720.0416 279.9467 194.2943 651.4335 44.2522 472.1299 867.4352 94.9204 492.8552 1197.3511 1899.8139 1693.3198 1460.8068 1918.6660 2707.0763 2400.8210 281.7182 1981.5585 1678.8586 1629.0283 2442.0024 1574.5186 489.7616 2072.9508 577.3619 2255.1680 1768.2728 596.2853 1154.5703 342.2121 399.6237 158.2638 388.0763 193.3820 288.7221 417.2780 338.4926 838.9025 156.3758 660.3233 272.2870 308.6066 567.1240 277.4411 314.3495 107.3272 370.4492 371.2166 125.6052 583.4055 806.4844 344.4683 1546.6167 80.8462 229.1712 167.1407 1304.2981 335.7075 histidine 8076.9494 8709.9244 3447.3657 2253.2203 2911.0566 3409.5760 5973.0143 432.5313 2207.1456 1894.0667 4377.3918 4330.8361 2982.4778 6604.2128 3006.0950 4389.7085 2179.5474 3350.8832 2916.7150 3730.8296 21527.2110 18902.4535 18799.4137 7131.1994 7985.9117 8372.6942 7762.1468 11430.5110 12899.5876 4491.8343 6125.3311 3996.6678 14333.0197 20351.3422 18431.8387 20242.7331 6088.9820 11485.5346 15174.1773 3466.5071 15880.2025 17314.5147 16879.0624 17696.1610 7910.8797 13892.4125 11473.8948 8692.6289 4327.2948 1922.4039 1335.8311 3505.4649 2322.1477 8514.1098 5766.8816 2776.6853 7015.8770 2831.2458 4759.9074 1115.9197 3423.6728 3008.5356 3677.1833 3331.0248 6478.1417 8363.5677 21711.6014 21423.4116 16293.8454 19518.9138 17463.6743 19742.2184 6576.6912 4761.9770 8189.2418 8308.9912 8889.3410 7491.8221 4644.0601 3762.6109 4948.1666 21722.5679 14261.8168 7032.0323 5261.6108 3429.3525 8486.4525 4338.2121 7510.6376 9090.4919 6185.4526 7294.9632 22893.4451 18646.5701 20667.1914 11610.3174 15153.5240 hydroxycarbamate NIST 352.2567 799.8252 608.7479 717.5457 762.8182 709.3584 791.1143 598.4011 592.6085 643.8672 722.4384 644.3180 867.0216 517.4320 686.5649 559.6946 758.7719 549.9225 859.0852 876.3489 371.3427 377.9464 355.8777 515.9384 580.7936 578.0580 325.6486 812.8241 572.5198 718.1234 599.7444 827.5039 469.3693 416.8138 302.5469 448.2827 875.6057 439.7379 955.3828 287.5685 518.1272 950.4670 595.7025 421.8079 773.6684 552.3536 614.3749 547.9881 407.4832 511.2856 985.5827 703.2932 806.1121 647.1974 619.5667 788.8111 768.1138 689.4267 849.7770 887.4817 650.8246 909.5573 622.6697 990.9416 706.8037 880.9369 422.5108 455.2522 408.3800 305.6505 343.8538 380.8322 598.0359 678.2063 952.1172 730.0590 897.0788 638.4268 688.5313 615.9395 789.8236 494.0853 599.0424 628.6990 548.6569 577.2534 708.7818 638.6544 931.1831 611.3517 617.5762 688.8514 408.2234 329.1288 479.4552 346.4963 670.3033 hydroxylamine 1927.3339 3576.6377 2791.4729 3301.8192 4119.6369 1985.9585 4379.6004 2636.4567 2226.4100 2609.1538 3867.6339 4259.7169 4754.7578 2216.7709 3687.6631 2408.1360 2701.3726 2625.3830 3742.8430 3792.7732 1966.2741 1963.6779 1282.5400 2414.2025 2060.2236 2413.7579 1267.6666 3980.0827 2607.6489 2174.1048 2039.1311 6142.1415 2443.4813 2507.3789 1504.1817 1806.7151 4712.1676 1923.8532 4361.3300 1213.0161 3388.7097 5507.1946 3030.5280 1902.8434 3536.7699 1883.7658 2471.0597 2561.1763 1482.2941 2350.1067 1961.2101 2712.5902 3203.1677 4356.3313 2862.6626 2135.7764 2769.3675 3103.6739 4472.0238 5314.6104 2074.3377 2688.5275 3301.6204 4034.4637 3132.4256 3854.3654 1561.6997 1310.1148 2079.1195 590.4180 1244.4775 1393.9701 2600.0080 2827.1513 3847.2254 3080.6366 2866.9288 2685.5281 3429.8346 2330.9083 3960.8871 1450.0330 2508.4900 2288.8225 2367.2097 2515.8176 2684.7476 2600.9949 2926.0900 1922.4896 1861.5384 3226.0770 2002.1908 1146.6686 2573.9674 1673.2358 2948.0007 hypoxanthine 1176.7487 1090.0843 1687.2903 867.2324 6372.5143 1620.8656 797.2154 43107.8920 2166.7822 1186.6790 675.1761 1295.0049 1385.1315 1100.8346 1101.3021 1181.8794 987.5791 312.2301 631.6803 1655.2129 582.7075 406.7032 18757.0239 736.5914 538.2965 1520.1461 1146.4473 1001.5646 880.0256 509.8128 1172.1476 503.0419 1350.5871 744.8518 1143.9051 858.9473 1102.0554 9844.3700 167.1536 30404.5762 581.3409 561.8783 461.9481 608.2320 1234.9862 679.1547 691.5629 573.0486 2523.8862 393.0649 562.0265 1148.0574 696.3038 999.5229 958.6284 1036.1949 548.1838 889.9873 2436.0274 1159.3229 632.2800 1922.3430 2333.7857 734.0744 636.3018 7723.6620 1545.7988 1095.1345 1208.5980 995.7370 738.9441 1524.3638 1022.2836 1322.5023 741.5404 535.4552 497.9893 987.3645 900.0912 351.3380 874.8212 668.0893 4607.0584 638.7672 626.7911 727.4112 747.6912 6446.4479 644.5781 508.4985 2491.4485 1119.9335 714.6404 661.5083 852.8953 1070.9068 401.2927 indole-3-acetate 474.1548 615.9944 903.1966 498.1636 731.4265 1042.5976 1004.6541 822.2062 688.0130 949.9206 1754.3326 1201.5947 917.6855 773.3661 732.5358 1766.9324 502.8333 255.9127 521.8228 1220.5926 585.6162 776.4333 539.2386 1533.7541 795.9351 936.6003 723.2069 1281.2312 1117.0846 936.3013 697.6439 783.4877 4325.5602 1121.6082 880.9138 894.4755 795.0902 1066.1899 1098.0001 407.8244 922.2438 766.6750 548.6407 488.6570 338.7803 1138.3286 824.0343 568.0365 615.6540 961.5784 424.4612 2208.1050 1741.6107 1525.8988 1268.4117 756.2374 1276.9071 560.7338 820.8730 1385.4766 973.1461 1259.3870 828.5920 871.9343 1077.1617 829.7444 1319.7782 1029.3759 601.7143 1017.5692 504.3948 759.5947 886.8310 591.9772 879.7718 422.2312 871.4812 498.8517 702.6353 517.1257 2373.3939 904.3909 528.9621 1186.9211 526.3328 816.4269 1152.5591 674.4036 688.7583 836.2830 675.7217 1375.9434 1219.6796 646.8804 679.0690 2567.3038 666.9685 indole-3-lactate 314.8235 658.9958 516.9394 483.9078 778.5141 775.5162 613.1644 449.1976 599.0300 630.3931 796.7078 558.3382 789.5919 816.2867 508.6776 742.6369 590.5579 886.1703 474.5841 806.2816 877.4547 349.1896 678.2379 653.3057 1355.4801 562.5089 523.9141 695.7223 522.2007 631.5100 673.8305 721.8651 1474.8319 730.7775 570.8835 615.4744 387.4807 460.6778 866.4386 459.3626 765.3382 395.1527 483.0020 739.1054 699.1848 330.4515 848.0251 603.1211 619.3450 285.3862 260.6500 913.1025 1519.4405 838.1460 572.3436 475.3995 733.1001 833.1618 818.5607 909.1833 742.6641 520.7301 752.1066 470.1376 663.9671 585.5137 554.2614 1048.3447 562.4271 781.2122 554.4927 629.2011 2784.8709 641.3894 800.9670 495.3550 622.4866 1141.1556 714.1749 832.2320 422.3726 526.3083 439.6818 728.2617 554.6672 749.8899 843.3872 452.1789 475.7870 463.3200 621.1001 800.5809 674.7163 580.2419 691.4851 844.6968 903.7423 isocitric acid 585.4948 433.2386 419.3413 564.6911 547.2619 521.9114 381.3211 208.7261 544.9063 530.3002 524.3868 750.4660 433.9888 440.3338 596.6219 484.5253 650.2467 486.9796 621.7931 406.1872 493.5077 414.9194 607.2595 581.9180 567.5132 377.7499 424.2677 491.8275 377.9525 556.9568 449.8083 362.1902 362.3807 479.6066 639.3040 510.9796 551.5309 643.9019 177.8883 484.7583 492.1644 557.9399 386.4016 453.8201 933.4478 563.8809 382.8109 388.4367 592.7700 568.5135 752.9888 608.2111 835.0538 674.2344 518.5093 652.3538 470.4971 671.8777 463.6198 684.1719 427.4072 669.8379 479.5047 447.7501 489.9435 668.7015 318.0189 609.5322 536.5803 555.2966 510.0878 374.6230 684.9300 567.7555 506.4179 372.6957 610.8513 1033.8895 588.5211 970.5713 880.0518 756.1653 594.2424 587.3078 587.2947 933.3162 639.3759 519.8125 688.7583 376.8080 451.9495 276.2444 505.0392 488.4109 453.6677 517.0514 542.4677 isoheptadecanoic acid NIST 561.4992 638.5701 545.8880 620.1306 769.0966 617.4726 449.4505 487.2921 587.1044 499.5023 560.3962 1348.0789 570.6856 448.2821 432.7258 726.3351 659.2905 643.5087 798.6636 704.7348 974.4110 870.9199 544.1676 270.4080 1915.9105 762.8170 630.7515 476.6731 707.8224 638.0883 408.3554 701.7434 513.0851 629.0100 466.1146 826.5539 463.9704 477.2552 961.5168 420.5222 530.5442 833.6278 430.9864 317.2975 672.7551 708.9338 357.7769 508.7268 383.8610 1570.0008 3373.9692 895.0290 1030.8361 525.5310 887.7938 777.3662 594.1393 913.3860 855.5578 777.8314 690.5628 765.0375 799.1745 521.9823 658.6126 491.6609 657.6176 598.1509 565.5288 506.8862 888.0992 577.4576 522.2165 541.5962 768.6700 758.3650 1048.3372 833.5734 750.0760 922.2624 831.6686 947.3549 442.5618 723.7870 486.8364 878.4681 525.8025 552.6631 841.6899 538.2971 596.4323 632.5469 648.7657 427.4611 523.3893 492.8146 509.1193 isoleucine 45798.1749 34817.1217 35748.2223 36316.0508 30628.8778 36873.1612 42153.7807 32270.0075 42400.8631 52908.7507 39666.5970 27190.8570 53334.7322 53673.8342 48165.4766 43954.1415 48721.4751 44797.9793 35575.1348 41118.3326 29565.8592 41690.1545 38668.4322 50643.0893 40135.8464 33925.2349 39620.2328 42616.7804 35472.7477 53311.0679 55467.5415 33766.6871 49531.1151 35042.6771 34895.5192 29789.3783 58493.4789 39561.5765 40017.1963 36208.2306 34064.3213 39352.4826 42265.1523 30605.5553 39616.8684 36789.6291 33096.9712 52785.6256 41575.1012 32333.7335 31134.0969 50066.6193 40321.7786 48367.4437 33782.4414 29371.7669 47030.0100 39204.5654 30995.4718 52049.6014 48131.8763 46308.2797 31594.3593 44429.7673 44978.4189 41516.0164 35743.0474 39309.7661 36310.6690 31668.0446 41882.9872 33603.2696 58094.6737 38477.5491 48796.9777 47456.1930 37285.2007 40872.2383 41034.9256 33049.9307 31999.6262 36291.6398 35837.9028 43786.3153 51895.7280 46441.0219 50721.0132 55968.7332 40768.1485 44273.0122 58568.4216 48774.7294 47643.3582 41493.7991 49806.9858 38859.6445 48075.0884 isothreonic acid 1 733.3083 982.5810 804.7713 992.3673 1055.8074 937.2352 1057.5306 611.8929 964.1355 1043.2766 988.0077 903.3190 977.9086 646.1939 902.4281 1140.2193 666.5255 1001.2896 1204.0375 405.1718 521.6250 415.9464 437.7000 339.6324 473.6655 475.6173 406.8039 407.7897 442.8083 469.2470 517.7206 433.8736 438.3081 450.3755 393.4178 345.8778 459.9446 398.7306 510.6621 445.9178 545.2188 405.6551 470.6173 451.9371 422.8747 397.6946 344.2168 541.3054 1244.5955 710.0771 1462.5360 829.8074 1406.2272 1130.4832 1008.6848 591.6083 787.8090 1047.9287 1249.8081 1151.3276 859.2297 885.4706 1249.2618 692.8343 905.8154 804.1482 386.1657 784.0455 714.4065 422.4051 759.4387 443.9593 510.2899 475.7133 586.5146 422.2312 659.7194 947.3013 410.2980 781.7271 566.2146 365.1935 480.9619 1057.1541 716.9460 867.6783 495.3060 409.6664 405.5518 450.8238 624.6241 353.6632 466.1132 595.6825 470.8593 438.9551 519.1238 lactamide 533.6642 367.6616 512.8039 583.6989 722.0090 496.1833 320.3098 1984.8820 302.7257 512.9764 241.9381 386.3785 328.8373 236.0635 352.7764 338.7149 376.2206 942.4877 353.7410 441.7286 422.7295 322.4868 1441.2555 504.0405 430.2830 620.1318 411.9403 363.7043 420.4443 361.8026 403.0635 1072.7368 1382.7988 709.1249 1289.2986 1269.6118 857.4897 2271.1065 1225.2822 5401.8055 1132.2038 1029.2349 935.0423 1245.6516 1146.0864 678.1941 2085.1196 815.2994 474.6589 384.0290 364.7290 451.0506 624.8007 452.8692 384.3958 409.3718 284.4866 461.2892 526.0524 557.3888 465.3793 447.3233 469.6989 313.4250 484.5889 356.2142 487.2503 601.9446 537.6142 576.1796 385.9816 733.7230 697.7086 488.3085 524.5042 372.6957 402.5801 1020.9659 584.6746 556.6512 668.2117 582.1614 327.3613 437.4045 370.0643 544.8840 633.0662 894.6959 399.8876 646.9177 519.7859 634.3064 1148.8144 1410.7843 1048.6888 2086.1588 1048.2521 lactic acid 200094.3042 120354.3411 224696.6132 205116.7042 336494.9145 161308.5945 90040.5977 563035.0847 130906.8510 240737.0293 70230.6946 89642.9992 142079.6963 73889.4496 85806.6226 114402.3068 85719.5176 342977.7226 119954.4374 164156.5043 177152.7641 107055.3625 55176.8215 177662.3734 141306.3689 216064.7182 143699.3627 123667.7413 151128.4641 89936.4568 122385.7921 102045.8208 171824.8244 61211.0084 154634.5846 140044.9790 73089.9263 330822.4831 187650.6705 488339.0523 118700.7889 87999.5869 86207.1885 152283.9631 129798.4939 116290.1173 304683.0190 79383.9339 285957.2668 182213.4643 101664.3519 196147.3007 259042.0399 120398.9927 154240.9430 148712.8926 83499.0024 110778.7612 144527.9921 171960.1413 242164.1374 139923.8610 177908.0137 80722.2663 188347.1293 120433.4556 161759.1534 310024.2448 230379.0517 239353.7294 117073.1110 374757.5381 322585.0003 244607.6920 134242.0721 81449.3435 141270.7107 412993.6388 192451.5443 179264.7477 161611.7771 142395.3850 95193.0194 107062.3009 130108.0964 192878.1510 211405.2084 341290.7203 114715.6429 232981.7041 213360.6721 54349.7634 117721.0349 202468.6755 119058.6479 305154.5819 116952.9238 lactulose 186.2066 151.5798 253.9206 165.5266 312.8706 177.6459 202.3544 80.1572 107.3300 96.2432 204.8034 123.1316 71.6942 71.5344 106.9322 132.2256 160.0746 107.6656 153.8004 185.8307 137.6780 211.5678 83.7939 134.1224 196.5490 126.2215 211.6202 168.0755 152.0756 339.8752 171.9855 155.9430 369.2832 634.4232 287.5799 405.4398 130.8376 294.9036 188.6229 161.3371 292.3637 118.1520 185.7700 218.4363 189.8131 282.4208 117.8682 152.0333 106.3000 81.3238 162.0012 112.3698 153.2209 119.9765 165.2808 269.3931 165.2211 140.3924 131.8021 143.9159 178.3807 127.3151 152.9708 189.7046 145.4659 116.2495 159.0094 343.9684 217.1134 145.2314 171.9269 165.5792 192.5301 285.8155 227.3713 1021.3749 140.7867 528.5760 351.3176 245.9366 430.2185 324.3777 217.9209 198.0066 260.1612 212.1991 116.7282 236.7176 220.9011 557.5220 106.6002 155.7174 247.5291 221.8572 156.6348 183.1224 556.9187 lauric acid 2185.5275 4352.8121 3476.3143 4078.7644 2625.3922 3158.4214 3519.3399 2162.6564 2906.1668 2280.9644 3811.3692 7197.8920 2732.9820 3223.0212 2912.1545 4284.6526 4371.7560 2812.5555 4267.9615 3069.7599 5520.6927 5044.7624 5543.2146 1750.0805 5334.2703 3078.7075 6125.6858 3284.3604 3681.1236 4771.4091 4180.5716 3325.1069 4094.3268 3083.3399 3100.3035 5754.5288 3221.6250 2176.0045 4649.6317 5364.4589 4288.3771 4288.9165 3899.9316 5073.9352 4835.4276 7701.2496 4673.0044 2582.0600 4687.5336 9907.9475 6670.1053 3788.3538 3768.3826 6155.9794 5243.6499 3231.8364 4059.4048 8009.0496 11625.1807 4414.5646 6356.3571 5333.4696 10408.8803 3348.6991 2633.5578 2528.6941 2942.8102 6883.1609 4014.5306 4535.3971 10545.6090 2406.0732 2346.9928 4233.9450 4157.2772 7588.3676 5405.7432 4220.8540 6417.3167 5247.0141 5977.2911 5101.9678 5566.1022 3164.7502 2963.0906 5500.0916 3072.7899 3836.7573 4872.2854 3185.5652 2196.3158 7117.2519 3112.0792 3253.9057 3709.5694 3141.8054 3129.1938 leucine 78500.4618 70843.6565 66214.5644 52100.4729 57139.1651 85303.1064 72687.9437 62897.9834 66489.5730 64478.1488 72098.6818 38488.1826 65613.5549 102365.6962 86769.0127 79375.2041 71137.3509 72306.5276 59347.1863 67198.5987 51654.4472 77495.4377 59078.6610 90897.1037 90725.9771 53005.7214 82570.9155 65337.2803 74912.8789 106098.0702 95705.9840 53424.3066 60631.4688 56762.4679 49321.5519 61201.5608 82634.0282 75471.7582 70692.1907 60089.1108 64956.6659 61587.3705 61679.3560 60847.6778 63982.6181 60814.6075 52826.8549 83323.4340 67198.5625 60608.8078 54331.9449 71313.9327 63936.5221 58595.8662 62444.0129 52523.7234 89587.0155 31959.3170 57515.4513 85301.0387 93753.1770 80160.3272 46259.9471 70247.2715 60277.3284 83606.8815 39683.0738 62398.6421 56878.5471 50817.7098 74869.0418 64639.0263 94462.4130 61201.3352 73820.7376 83996.8837 65114.4230 39521.7201 67333.7432 68774.4223 53953.8464 68901.2699 65842.8224 92553.0010 92906.7562 63478.9876 86366.2169 85883.0727 65279.1085 87710.7027 85524.1676 60063.7993 75979.4486 93207.6578 76744.3428 76265.9796 84418.2011 levoglucosan 125.7374 204.2564 148.0515 148.1027 185.2110 531.7125 245.0624 122.2198 150.4455 187.6743 672.9255 143.2997 176.8456 158.9653 217.8619 162.1122 204.3891 105.1810 224.1092 278.2382 163.8562 157.1353 100.5527 413.1834 140.7716 203.0520 185.9381 234.2036 159.9030 245.5872 197.5629 326.9772 204.7739 138.5771 254.4387 163.0119 115.7410 542.6924 190.1564 165.8187 117.3970 169.3512 194.4393 203.3717 168.1888 125.8406 119.9544 239.7448 98.1798 239.4534 224.4486 135.9438 208.5507 212.0712 201.1703 368.8748 171.7861 135.3783 167.6431 161.0488 162.4854 208.7509 197.0970 227.4099 136.5416 164.2425 93.1341 231.4199 161.2843 64.5473 161.6796 200.7648 171.2325 127.8903 249.3333 224.0892 229.2147 1437.1065 173.0945 552.2595 290.2994 262.0800 177.6007 396.0133 145.1064 153.7544 329.1524 142.9967 148.4002 132.6518 194.6995 162.7555 228.5652 151.9681 113.6557 230.6983 371.2791 linoleic acid 2343.8990 4442.0399 3730.2349 3679.5999 1755.8422 2450.2881 1981.8531 3776.1171 3215.3139 2913.2824 3885.6386 5759.5874 3470.9541 2668.2323 2563.3755 3328.2812 2433.6772 2924.3620 3569.2682 1918.2192 2713.8073 4052.6532 7012.0729 445.6324 3642.3548 2234.4868 6829.3743 1832.2984 1927.7816 2791.3620 1338.8413 1814.7236 1152.7158 1398.7623 1867.6656 2682.3816 2178.9498 910.8856 1946.0365 9151.3995 3460.9540 3209.7952 2261.4402 2143.8765 2878.4309 3968.3001 2837.1813 3485.9062 3521.1867 2564.7111 6357.8684 3054.4142 4178.6741 4162.0031 5291.8175 2122.5708 2800.0046 7235.2203 4290.5068 4889.7157 3926.1411 2262.9969 4755.8238 1881.7285 2089.1762 3584.5385 1913.7920 4285.6940 2687.0371 2424.3207 6171.1510 1125.9388 797.3812 2268.1156 1246.6664 3309.4435 2985.6085 1226.4515 4273.5098 2898.5389 2974.9152 2289.9780 1951.6878 2002.4400 2292.5099 4217.9058 1147.3011 3567.1891 3832.3510 1254.4244 1527.6420 3314.9326 1482.1801 2939.4048 3891.9915 1335.7161 1537.3624 lysine 48571.1169 37622.9601 38144.3400 24817.8952 29454.8284 32313.1749 47062.1464 5592.7484 22861.2948 22165.7772 27232.1035 38146.3862 27676.8201 39791.3957 32416.4570 33093.5299 25803.6702 31815.9985 26621.7535 31716.1139 40949.5003 44559.6712 46468.1680 29844.3886 45794.1569 32920.9506 36549.6853 43005.2828 49870.7271 28781.9466 36551.7781 36381.2473 43516.7458 55546.6706 34806.7863 54317.4432 36406.0739 37266.0401 38462.2074 16253.9670 62002.5508 49269.3713 65098.7625 53434.9682 41351.6156 39960.6188 33787.4911 41462.4866 30069.6054 25325.5812 19230.1762 37327.9753 26515.7256 56462.4806 43523.6168 29436.9142 40242.8165 30295.5005 32163.1926 14614.3219 27361.1239 30237.9050 28257.4380 35207.2943 43019.5374 43936.9931 44755.4745 43992.5413 43722.5076 41398.5501 37205.6646 65031.2421 38894.4837 34465.4745 28533.8041 46318.0558 40889.8052 36288.2305 36074.1667 21778.5671 27598.0593 41251.8266 33379.3330 31480.8180 31072.5253 28021.0650 25938.8894 28415.7723 35125.5413 41030.7335 26887.0286 46866.5317 78434.7773 51814.6289 58377.9630 47827.2548 49061.0901 lyxitol 621.9683 757.8989 796.5003 852.1846 880.0139 818.3962 987.3675 1181.7231 1311.8114 1487.9203 1156.8018 864.0443 1066.8094 1198.5983 658.5826 1142.9363 803.0863 964.0208 1297.4164 752.4618 1369.9928 1006.4876 848.7832 1332.5706 1148.3068 830.5010 1135.1472 727.4087 1218.8411 884.7719 1111.2912 1270.1808 1658.8983 1059.8981 780.4212 905.9699 687.4008 900.4157 961.5168 480.2767 1018.1933 605.2006 691.0644 987.6708 916.6289 891.4506 539.2731 1359.1108 1285.1962 1169.4059 1049.8402 996.3975 2645.6140 2381.7878 915.1831 1015.0660 988.0438 1165.7580 1355.0186 1292.9592 1185.0835 1161.8935 1477.7374 1073.4219 1250.2930 708.1623 579.2486 856.1271 1102.1091 954.9204 926.8112 935.5226 1688.4718 817.7230 1240.2070 1096.8576 1243.8096 3718.1253 1559.1323 1495.3826 1097.1226 732.5352 1509.1260 1763.0422 1003.7244 1614.8708 1554.2722 987.4505 755.5951 1186.1761 1424.5659 987.0898 1097.9112 808.6004 1075.4313 1071.8045 1058.2567 maleimide 234.1979 514.9412 275.4253 505.2916 497.0352 534.1628 307.0906 403.9604 334.8330 512.9764 448.9921 488.2805 464.5783 471.3321 305.8062 370.4128 508.2596 296.4944 409.7683 332.0581 383.9470 443.6762 429.8135 328.8161 321.3843 466.4708 294.8301 340.2840 532.2645 379.3446 258.4193 404.9487 444.0602 501.2593 262.9913 308.2597 266.7075 319.3335 351.1760 280.8461 238.1805 299.3183 366.5861 308.8237 162.1820 268.0116 315.0106 326.6210 482.7791 484.9307 451.6123 447.1216 349.0031 515.3922 453.3415 398.8074 471.5912 428.6981 711.0379 639.6264 685.2644 372.7694 605.9998 439.5020 466.7403 417.0052 400.9309 595.6217 297.7555 467.9679 556.7699 375.6579 603.1473 452.4605 293.2573 555.5053 524.7504 701.7525 535.9517 402.9408 423.6802 564.9758 796.8032 326.6550 261.8785 578.1525 515.2865 476.3338 914.1907 249.9236 244.9161 316.7133 318.3943 190.1633 371.5300 400.3558 284.5732 malic acid 232.2783 210.7066 258.8833 260.5657 235.4377 362.6426 242.0118 803.9526 187.1395 172.2754 225.0587 254.7551 224.6418 235.2686 281.8214 239.0929 397.9257 313.8865 265.8550 222.3875 208.4561 210.5408 574.7278 216.3264 296.5943 170.1247 247.5751 213.5385 220.2860 258.7437 228.4321 270.3850 258.8434 116.9244 333.5499 248.6976 191.2242 229.4664 203.9581 674.4788 216.7329 157.5360 177.1007 196.7809 175.3969 243.0356 313.9675 259.7932 199.3125 283.1272 355.6786 237.3123 444.3406 349.7908 182.2811 472.7584 269.1681 274.0994 248.5742 220.4427 203.1067 496.6435 242.2038 233.3013 257.0195 217.5679 118.1213 360.4080 294.6539 355.0102 232.2721 228.7063 287.0913 145.3299 288.0897 253.5746 237.3594 399.3398 293.6195 394.1574 268.0693 223.4125 1680.9667 187.9385 274.7577 329.0884 175.6180 366.1876 228.8309 159.5666 355.0402 102.9318 278.4702 300.6856 284.6168 285.4555 354.6049 maltose 1 187.1664 132.2292 169.5561 191.6623 196.7213 401.8473 149.4779 177.7743 147.6935 133.7781 221.6828 92.3487 171.1101 180.4256 130.9170 84.2259 240.5641 152.3882 185.6591 244.7278 207.4865 207.4597 169.5595 305.0202 152.2812 248.7844 126.3558 201.1395 723.4772 228.0453 215.2024 147.1398 277.2500 400.5743 450.0785 234.0684 161.0309 190.2041 268.3659 100.0888 248.3398 263.8727 263.7934 174.1841 264.2967 208.4534 316.0536 136.9970 266.4881 73.7938 231.6889 222.3821 251.1120 248.4021 276.7272 515.0161 194.7639 160.4484 631.2629 217.0161 167.7838 1191.7150 289.2718 123.7204 242.7407 113.0500 213.5269 567.8007 477.6495 479.3586 199.2530 206.9740 209.5681 262.5627 202.8255 232.3451 392.1084 566.0545 274.3868 263.5035 188.3023 290.0066 5153.3005 417.2682 647.3979 171.7374 193.4953 314.0131 261.6828 187.4427 194.6995 196.1863 462.1208 299.8729 297.9881 218.1311 463.5431 mannitol 1148.9137 993.3313 1073.5798 787.2411 712.5915 938.4604 1379.8741 187.2979 766.9051 487.9532 1015.0148 1253.6072 765.6938 1114.3467 886.4382 463.6952 795.8513 800.0379 922.8025 1059.1332 1168.3236 2707.2463 1154.3846 1128.1421 1401.5186 967.6983 999.5459 1221.9915 1189.7678 922.0485 991.3423 983.4469 11123.3620 1445.3156 993.1662 1525.6241 956.1211 545.3099 944.6481 1432.6138 1758.6974 1316.7381 1685.5531 1536.5861 1075.2069 980.7878 898.0930 1168.6515 3167.5916 771.8229 1398.2785 1120.5543 3173.3748 1587.5769 1229.6888 890.9339 1102.9326 967.7045 10784.6529 805.2440 354.1121 955.4366 11424.7635 1059.2824 1193.1775 1190.2246 196.4902 1184.9204 1144.4979 1207.4142 1221.7057 487.4239 1087.8801 1010.5274 1206.6181 1431.8120 1121.6394 4366.8909 9808.6858 741.1037 1174.2742 1052.6165 2207.0488 1057.1541 583.0016 1497.0823 856.0065 783.5835 958.3709 1306.3317 808.7517 10532.4770 926.2378 1434.3515 1635.1140 162.4762 1322.8208 mannose 17656.0291 23429.2880 14561.1498 15195.9713 9720.9619 18319.5793 15843.6391 123.0135 21255.9313 15117.8858 18425.5563 17198.0897 11334.3714 17657.0692 16194.7371 18933.6180 13227.4107 14808.1542 17977.0715 18180.9401 14935.1510 10301.0925 7851.9838 11914.1759 11071.3775 11862.0790 16768.3328 20729.7697 13401.6607 18340.1037 16487.6804 11735.9674 11725.0290 14425.0071 10377.4641 11853.8904 21418.1201 12881.5278 9526.2243 3376.8754 16452.5129 12219.5392 12746.2990 12698.4902 18375.8262 12724.3048 20938.8150 16648.4810 17595.5986 23464.9232 20389.5255 12085.6422 14286.1452 16044.7500 20699.7615 15130.9102 16206.9822 18093.0649 14313.2508 26536.5019 13119.8108 22222.7899 13681.0832 17098.1609 17444.3086 21270.4660 17487.6295 13017.6848 18486.6909 12893.3232 12139.6333 12029.3310 18432.6254 13653.2614 15864.3145 20163.3093 15654.0830 17461.1020 20325.1356 13346.4540 19333.6796 15123.3067 13107.8922 12023.5895 18595.0891 16541.6356 14884.4174 10372.0951 16921.0246 15526.9870 13175.2519 19413.6461 12444.3246 14725.4674 17533.5413 12820.3613 18635.0995 methionine 2224.8804 1888.8345 1933.7670 1972.8548 1525.6364 2005.5608 1706.2850 947.6006 1638.3882 1909.4656 1968.1384 1061.4794 1986.4067 2110.2642 2104.6662 1944.4407 2098.1535 2310.6684 1249.0791 2456.4172 2650.7857 3408.7065 3197.9705 2669.4676 3306.8049 1928.9941 3018.1561 1819.8994 2727.2966 2176.2976 2238.4579 1807.1780 1467.9295 1922.7569 1344.8903 2411.7400 1481.4846 2162.0446 1545.7878 2178.0510 1643.5581 1944.2563 935.0423 2008.2954 2196.0650 2362.1520 2686.9776 3440.7975 2304.6425 2169.3872 1115.0027 2061.1599 1737.3546 2444.3108 2039.0923 1899.8373 3940.1393 2232.0713 1927.3174 1243.8450 3516.3954 3313.6330 1594.4267 2382.5016 2273.0165 2573.4875 2035.3207 1549.1222 2171.1342 2934.0545 1662.3396 3104.6105 3307.0875 1849.5654 1661.3606 2319.9128 1850.0068 1802.8449 2292.5399 1431.7025 1981.0974 2221.2357 3042.2521 2135.5631 2556.9643 2327.8956 2444.9817 3018.3908 2130.8460 3038.4948 3652.5974 1431.3682 2022.1528 3595.2245 2251.1470 3406.6147 4237.4731 methionine sulfoxide 2902.5187 3408.9324 2150.4680 1684.5693 2099.0581 1870.7950 1846.6112 626.1783 2190.6333 2236.6926 3011.2855 1302.4353 2238.7702 2440.1171 2393.4832 3380.8091 1922.7044 2039.8481 2606.9171 1445.0110 1348.6624 1408.0556 1387.0359 2167.5904 1063.3126 1870.4566 2555.8789 2348.9239 1870.7533 2306.7658 2167.8998 2399.5098 1966.0591 2064.5818 3961.9740 1344.8481 2709.3454 1654.2520 1969.0393 1416.9282 1908.8301 2260.6410 4707.4118 2148.5842 1606.2029 1187.3200 1756.5490 2518.5735 1776.0954 1882.4950 2444.4986 2071.3753 2256.6032 3440.4540 2345.0978 1647.1713 1947.6390 2130.9554 1907.6627 2693.2842 1615.1399 1858.1120 2199.4459 1866.4108 3156.5212 2602.2833 866.6014 3351.1623 1032.8396 869.4901 2647.2188 1599.9093 1877.5942 1370.9456 3202.5762 1931.8847 2235.1340 1278.1459 2288.6934 1184.6680 2007.2505 2874.2876 1026.2441 2230.6510 1894.9698 2514.0193 1829.7927 1724.6567 1682.2469 1745.6205 2051.8329 2769.4819 2129.9478 847.6083 972.2816 1527.8151 1692.9883 myo-inositol 5250.2571 6853.3409 6860.8201 8744.3956 9395.5346 10089.0614 8976.8080 6713.3615 8643.2776 7247.1149 11203.4224 9389.8470 6433.3575 8371.1120 6540.8549 2202.5523 8014.5845 9031.4833 7128.6493 5486.5739 10098.0004 7639.0355 7141.2141 8438.8924 12443.6794 7081.2102 8347.6979 3273.3391 9339.2299 7959.6576 5944.5258 7213.6207 11590.4305 7676.9533 5900.1982 7126.5455 7333.9524 5745.3848 7554.1180 7237.0151 10233.8581 5299.7722 4989.7822 6565.3275 5296.7454 7495.6780 6340.8915 6731.2323 11694.4736 7210.7087 10242.2771 5426.7519 10701.6277 12321.2527 8574.7655 8280.7553 6903.1765 9860.8917 12755.9044 8524.1645 6736.0784 10952.5378 13643.8211 7959.3465 9548.9897 8047.8809 7121.3507 7108.2579 8499.4735 8935.0550 7499.8841 6672.8429 9950.2271 11706.8093 7394.7342 9237.1922 11879.6036 10469.4240 11143.4364 9916.5163 9319.6574 2590.7256 12815.0911 10759.4793 11696.0938 18366.9072 10924.0729 2629.0145 5969.9940 8780.9711 9102.4208 7074.1437 6832.0021 6487.4948 8339.8454 10321.2796 9261.9690 myristic acid 8515.5907 10918.0439 9192.4237 12620.4098 7659.5738 11012.8201 9626.5792 8626.0228 12066.8301 7571.4545 11796.4521 19686.1975 10143.2922 9820.8754 21858.1480 13251.5402 13729.3396 11597.2362 13800.2916 10031.8089 14373.7739 15445.4767 20407.2713 3712.1608 22823.5939 7918.1138 22190.3300 12244.7128 17010.1011 15605.7530 29284.2866 11679.3751 7674.4180 10473.3953 12750.7998 16288.6498 11361.7386 7734.6752 14272.4678 21584.8141 22616.9845 16981.0636 12317.7896 17575.6445 14217.9591 20324.6898 11310.1311 12845.1426 11701.8556 29323.2475 17513.3254 8665.0440 15602.9936 16627.7346 15501.4457 10234.2952 11058.8691 20351.0419 20820.1147 14188.2850 14812.6611 12039.8774 24660.6624 9090.5045 19656.6400 9345.8230 12984.2554 23426.5214 15285.8188 14795.5701 36804.8813 9811.6042 8870.8660 15755.7009 12964.0387 19100.6548 18009.0602 14058.3130 20736.7158 24629.8949 15349.2547 15103.9730 15560.7020 13255.2579 12352.9366 23528.9189 27861.2233 14096.7738 20496.2240 10101.7214 9267.1665 17296.0657 13739.8598 13334.9997 15171.6039 9946.9559 11032.7704 N-acetyl-5-hydroxytryptamine 62058.6146 64280.5748 45267.3517 38202.5783 56806.4132 96776.5807 58912.5905 41615.0639 71568.9434 51810.6155 57649.9129 45297.5731 48216.7239 54692.0068 54603.3967 57783.4894 87241.5832 43606.2045 46502.6544 80990.6859 56889.1187 64935.9102 58022.8575 92513.0618 60368.8884 57263.4111 62958.0374 79878.5655 59724.3302 76847.9729 58550.9336 67436.5386 66021.1627 79477.1987 54736.3923 68516.1969 66537.9803 48866.7441 68532.9950 45323.0304 57748.0382 69910.5204 53153.7513 51034.0525 76291.6345 58681.0818 63091.8185 65231.4720 81044.8724 15794.1327 26090.3388 64366.6529 47943.6665 42375.3760 69835.3681 141196.2980 80007.4766 65861.5640 47692.7228 60620.5957 64300.9371 111131.1542 50482.3341 83959.0279 43345.2740 55908.5625 156616.3342 68973.2432 74395.4647 68436.2751 60871.2317 53849.4698 77367.2754 58348.9933 75861.9116 52208.0632 70471.2981 62620.1047 84245.7125 83334.0904 55009.1240 48089.5376 31743.4865 65573.7575 65595.8362 68338.8854 51721.0896 49261.4128 54951.1322 45630.2898 51883.4459 61052.6487 65692.0205 62952.1858 58836.4062 73398.8578 66792.4473 n-acetylglutamate 300.4260 287.0340 559.1217 422.9243 747.1224 366.3181 357.9334 711.8909 484.3611 651.5666 497.3797 541.3545 548.6994 244.0117 581.6314 602.2604 716.2662 539.9841 556.9772 320.8879 139.6171 146.8650 343.0622 483.4895 540.0672 429.8849 381.1218 482.1838 474.1180 541.6076 419.8211 565.9221 518.8371 389.7480 220.2285 310.3496 639.0915 417.9255 630.2766 331.6374 401.8590 383.3375 575.8870 425.5741 401.2504 357.3487 353.6046 581.4020 423.7235 388.5470 613.6135 896.6006 538.8268 460.4733 547.7876 427.8596 445.3309 762.9656 458.9952 370.0696 558.9850 513.8483 506.9610 550.2613 472.9873 335.9505 375.9437 251.6533 281.2136 152.8252 257.3211 161.4397 465.9909 345.8852 332.0137 385.6693 403.7436 210.6550 509.0259 131.7518 563.5993 225.5607 356.1614 406.0814 494.5639 708.5290 358.5973 476.3338 423.6770 353.7381 298.6567 575.3625 409.2215 192.6013 527.2097 413.8207 463.5431 N-acetylglycine NIST 38.3931 151.5798 133.9907 136.2228 131.8451 88.2104 324.3772 191.2661 143.1067 118.3792 384.8504 252.6321 114.7107 136.7101 207.8683 224.6024 225.1897 136.6524 257.0664 113.7324 297.6559 300.9193 210.9635 131.9591 162.0202 69.5133 233.1931 92.3038 400.3166 469.2470 102.3093 293.0219 39.1141 141.8250 184.9491 204.8098 233.4948 224.2314 317.4386 95.6072 136.5869 160.1616 139.9467 181.7164 581.4527 345.8214 154.3760 193.8007 570.6242 79.8178 897.7944 88.7957 243.4510 148.7033 242.7266 196.3224 200.2348 482.1809 274.0097 269.5569 139.5255 270.6879 362.8154 294.5724 364.1110 199.4373 113.5782 126.4590 217.1134 241.1032 552.2155 105.5568 121.8221 52.3188 148.5665 221.7304 474.7187 139.5751 282.0799 408.4305 630.2897 386.6755 151.6806 384.8265 376.9333 492.7334 225.0435 235.7514 312.6600 176.8690 206.1524 261.2885 192.6335 138.1528 286.5270 129.2629 246.7783 N-acetylornithine 2853.5675 1775.9559 1811.3558 2764.0559 1869.8987 7624.0716 1713.4030 667.4473 1997.9897 2038.4315 2983.1532 4424.2463 1160.4897 2107.8797 1600.9854 1875.6110 3686.2386 1291.9866 4354.7489 4050.7021 1651.1661 1036.2714 1152.4129 2137.3047 1285.5370 6585.4706 1955.9459 3260.9400 2654.6135 1944.9632 1425.2750 1495.2920 1704.9149 7438.7739 4927.3444 2078.4016 1603.2642 1814.7912 999.8548 1400.4958 4452.0556 1440.1412 1072.5121 1638.2719 3276.0773 1647.4545 6536.9908 1157.7920 8969.7986 996.9693 2424.5878 5282.1643 2225.1078 4096.1005 3222.5024 2156.9052 2362.3329 4203.4140 1671.8062 1457.4345 1355.5166 20368.1189 1717.9801 2208.1148 1781.2882 1655.2228 7295.1253 2689.7820 1792.7365 2734.7172 1296.8526 7339.2993 1755.7721 2273.9288 2063.1360 864.5125 1542.8359 2704.9135 1251.4088 3581.4522 9207.1990 1525.2199 965.7638 4200.6493 7731.8547 2859.2923 8394.9629 1436.7308 8574.3613 2052.2576 6041.8507 2194.9992 1807.5611 1178.3625 1361.9583 2204.6497 1944.2131 nicotinamide 104.6212 199.9563 70.3038 379.3647 100.4534 129.8653 142.3599 296.0260 163.2884 133.7781 121.5317 179.3900 139.5647 127.1722 98.9373 53.4336 104.0033 124.2295 117.5475 147.2429 191.0039 182.8110 219.8358 192.5305 147.8545 150.0024 137.6559 221.8045 234.8226 108.5408 157.8739 153.4278 117.3423 97.4370 122.9431 158.8321 167.0696 132.6194 167.1536 320.4334 81.2748 136.5312 157.2853 97.9197 104.5173 64.3612 115.7820 106.0892 178.6430 223.6404 58.8273 194.0932 131.0890 177.4301 110.5020 111.8069 138.9608 147.9134 191.9224 82.2377 123.6302 191.5461 150.0291 173.2086 176.7009 164.2425 1149.4110 356.6143 367.0251 204.0834 348.4082 998.6497 287.0913 217.0260 304.8842 1822.1989 623.6501 257.1800 366.7038 256.9159 188.3023 298.5994 1349.7654 265.1275 384.6608 258.0556 402.7647 152.6587 518.8344 186.4815 1054.5487 1452.4824 713.6423 323.4402 704.8564 106.8214 3245.9133 nicotinic acid 190.0459 2757.4619 3713.6928 4088.2683 3927.1012 2419.6595 2924.4789 4603.8787 3076.7940 1907.5407 2154.9371 3042.2000 5206.9091 914.0504 3559.7441 1847.5357 5134.1454 3525.6327 3670.3371 5133.1910 404.3078 608.0007 755.1311 1897.1824 2180.6320 1656.4288 1380.6677 1928.7351 1307.1791 2154.3701 3866.5877 3908.6355 686.7977 708.0422 426.5590 867.3069 3633.2604 862.8983 1720.6091 566.9207 934.6608 3211.1080 1041.5505 901.9911 2079.5342 864.5534 810.4742 3010.5934 2118.6176 2456.2794 403.6455 3481.1050 5271.6497 2618.3613 935.9613 4506.6114 1960.7691 6290.9146 3463.8529 7231.2053 1184.2005 2557.7714 2965.2806 6949.5523 1447.5198 3831.9687 1676.4137 1034.4343 1206.5303 520.1753 1155.6676 937.5924 3690.4438 1810.8108 3754.2099 4532.4987 2654.0035 1699.4559 3865.7762 2200.2545 5025.3183 659.4965 885.1235 3637.9525 2721.8189 2852.0992 2010.6688 3569.1215 2159.1667 2721.2840 2417.4451 2355.9951 670.7239 834.6057 606.4821 1103.2225 1461.7726 N-methylalanine 12136.0604 6577.0572 6813.6752 6170.4181 7332.0538 13464.3334 10849.8574 8199.8406 8407.5184 5943.9816 10375.2064 6199.0399 8004.8938 15645.3635 18185.4755 9905.1459 11102.1259 10084.9493 6455.2232 8158.2704 8021.1961 9400.3888 7890.4304 14213.7254 18773.0899 8017.8105 13331.0454 13083.7125 12692.7201 16994.8558 14690.2110 5803.8458 15392.5518 7727.8370 9947.6979 12519.5223 13040.4860 7934.4767 8170.5929 5796.9320 9386.1163 15007.9257 10675.5828 5824.3390 12800.3679 18880.8857 6859.3030 15500.7132 12741.9713 11075.0944 10323.7302 9609.5786 8736.9954 8052.7916 8509.5976 10005.3991 16900.6918 16191.9184 8544.0164 16413.2713 9497.4467 18916.0387 7235.7162 10817.8771 15704.9646 20119.7023 9085.1171 8750.9597 6147.4115 12521.2270 14111.6690 8386.5879 16923.9051 9788.4544 11757.4207 16002.3269 10511.2967 2587.3086 10011.2704 8145.5530 12978.4761 13037.4075 6572.1862 11616.3894 13978.3004 12676.1961 10731.6292 11387.5652 11320.3320 6736.4034 9128.8506 9052.7221 10385.2420 19635.5819 9733.3217 13080.6824 16093.9495 octadecanol 177.5681 223.6070 155.4954 224.9260 119.2884 161.7190 170.8319 149.2034 149.5282 128.9659 210.4299 161.3449 267.6583 153.4015 102.9348 132.2256 90.4376 132.5114 142.8147 213.2483 133.7997 202.3245 138.0135 143.8570 242.5876 198.4788 141.7650 187.3628 181.1489 162.2630 156.1100 301.8251 165.6598 175.3866 146.4626 128.5286 197.2629 106.4445 315.9051 91.8725 137.7157 227.1143 257.6011 91.3290 222.2495 134.4861 188.7977 151.1979 203.0034 603.1514 183.7220 178.3772 179.6089 193.4833 142.6137 111.8069 147.7142 167.1338 191.9224 227.2958 149.2393 286.7457 110.8058 179.1000 117.8006 179.1736 237.3784 354.0851 185.0633 205.9818 124.1062 252.5083 154.1944 166.6450 195.0742 616.8350 215.2524 227.4557 243.6144 109.7931 209.2248 244.8945 198.7208 149.9033 159.7029 176.2331 215.5790 128.5038 285.4722 278.7610 237.8681 395.8916 168.6791 273.0550 253.0988 126.5699 271.2339 oleic acid 6101.6242 9920.4125 6683.8200 12256.8849 3999.3021 9640.6587 5071.0627 6595.1099 11862.2609 5334.7620 7251.3915 19736.0870 10040.0526 8335.3448 6341.9810 8110.1382 8086.9346 9219.4839 13697.0256 7167.1736 9970.9876 16350.2885 18844.7610 1317.4277 11777.0063 7714.1471 18329.8023 6289.0542 8083.4881 9096.5950 4190.2733 4568.8780 5236.6888 5132.7648 8656.2611 10387.8283 7077.3094 3716.8321 6604.8693 17936.8027 13867.5212 11076.0907 6042.4789 7407.0603 14950.7817 14080.6931 12072.6235 11399.9910 11819.9666 7698.6514 15529.4895 8449.7341 12135.0942 6023.3293 17513.1486 6651.1914 5866.9888 20814.8381 10149.9215 13440.1505 13218.7149 8618.4280 11214.9189 5873.7738 5690.1270 12322.4511 10351.5136 15820.0153 13617.1470 11606.1741 34884.0821 4936.3308 3520.9151 8122.0047 4172.7798 9241.9099 12020.3903 6393.3144 17992.8481 20463.2452 13179.8550 7185.7189 7461.1497 6861.9927 10500.0390 18649.2398 3675.3595 8880.2912 19093.7852 3766.1571 5554.6615 12576.1576 4545.3524 12272.0355 14138.1965 5385.9521 4783.2757 ornithine 4tms 27491.3827 15941.6771 19278.9458 17870.5319 17633.7621 12062.7686 14003.1290 23555.0976 10318.3598 13482.7134 10848.9549 14489.1942 20415.6338 18327.1079 15413.2323 15178.7735 17740.2494 27467.1384 11686.6345 20418.0162 31024.0821 24372.4055 42600.8319 20832.2313 15679.6559 24433.9253 23762.0723 16937.0498 29246.5945 18558.2817 23153.6635 18174.9036 28445.1597 29698.7988 29560.8591 29476.9388 16359.7360 37214.5629 27463.8041 24550.1304 23380.0651 29640.3907 25683.3220 23333.1345 27603.3838 25528.3407 15781.8208 21459.2488 22359.9044 19016.2111 13305.8194 29036.9733 22041.6757 23415.7030 24324.6045 18447.2620 17409.4851 17468.8203 25214.6758 8002.1836 26194.5848 18251.9358 22207.2457 14589.5823 23080.8899 25808.4641 20001.1142 33163.8609 28614.5151 28898.2060 15680.6443 27145.6797 29360.8371 11595.3897 26022.3849 23281.6873 21347.2172 32889.3186 19623.7825 12653.6593 20821.7910 26783.7199 50801.4825 28348.5096 20153.4807 28013.8718 30889.8458 35810.0568 16967.4705 19473.8580 18378.3972 17947.9673 35962.5809 39961.1153 36516.9092 33973.6883 24047.5487 oxalic acid 16892.0063 42502.5388 61514.9647 84682.2763 40461.8034 57421.2776 38656.8117 58400.4518 67900.4583 35530.1115 34715.3054 37074.2920 56749.2868 25671.3041 48471.2828 33733.8278 122948.1761 61373.5050 52978.7505 101968.2250 6970.1896 15077.8006 16035.2000 24270.7392 32288.0502 32361.1856 25789.9280 24125.7212 22957.8219 39179.9347 49372.1976 21445.9335 7549.0228 8425.0529 7118.9382 11586.3837 43431.0483 15082.8347 22036.6780 10141.0831 13942.0232 33271.5946 12389.6207 9276.0084 28403.4818 9991.3555 12666.1368 36818.7883 48584.9940 27019.0737 170265.9781 84414.0458 50167.0718 23587.2188 21576.2217 147471.5716 40420.0735 94043.6581 47018.6820 81636.8929 30972.0080 72876.9870 45009.7047 127112.7075 24411.5014 53041.7849 40940.3841 13539.9603 17479.6982 11131.5616 19522.2427 12842.7389 50137.8996 27599.1203 54054.9386 54259.0690 36711.5822 38354.7172 43908.2935 35110.7479 33210.5147 10887.0623 87534.1089 56592.9819 45874.2403 47880.5587 32538.7625 51471.0990 34164.9047 42793.6565 44698.9472 37181.2627 7783.1924 12467.8875 8889.0222 21353.5048 21763.1817 oxoproline 107087.0078 120672.5511 109611.0090 97080.1360 142591.5473 91079.6607 136490.5965 225804.3399 107951.0691 132456.6638 115757.8203 113367.0644 129414.6810 92126.7421 115573.7586 120738.2674 123323.4924 132344.1516 108650.1068 79546.6903 67043.3537 55531.4132 90890.7784 81465.2731 95158.0695 80097.6159 86669.7728 84460.6891 89073.7993 97023.4027 89699.7198 193991.8181 163401.4862 187092.0389 164470.0300 175456.1776 191085.3402 194594.4807 173694.1078 169786.3955 170772.0047 206792.2026 241118.3160 185890.1922 165173.4009 165923.1675 174621.2056 207452.7712 115421.8413 104793.2235 128850.6876 141660.5424 107824.0912 140323.5474 121445.4638 87767.5547 135626.7933 115959.0720 122558.6551 104774.2371 146868.2325 101736.2189 118839.7016 116022.6455 128453.5454 123915.6092 57405.8102 70529.9529 66629.0075 61817.3292 53814.2587 65322.0406 82427.5792 62778.6492 105709.5600 98874.0470 78642.7434 39088.7788 91842.6359 35099.7686 107144.0223 64757.3980 99697.3573 89869.2839 65326.2301 107770.1453 93292.0876 82795.1160 82014.3496 88444.1324 96873.1208 162344.6030 186265.6283 151118.0776 174471.0567 173143.9979 215987.7393 palmitic acid 30265.2845 40111.6635 31458.8658 41516.2773 27941.7486 32337.6778 30701.9443 24583.6490 33979.5844 30272.3441 37617.4375 51048.6687 33720.1613 30135.0494 39220.1454 34210.2022 30299.3258 33674.4715 45588.6405 28358.9764 37346.6035 43024.2641 41108.3142 19048.6202 39801.1818 33913.3444 47831.3021 28745.0418 31253.7685 31139.1455 19170.6548 36157.3937 34244.4014 29444.3799 35658.8353 39166.7418 28205.5738 21770.5149 38870.1236 41084.9435 37824.4119 39251.3971 31570.9925 33529.9647 33654.5760 35784.8259 32656.7909 34455.5895 31790.3362 83878.7045 44744.9129 32019.0937 38949.6005 37518.0159 43395.1700 30008.2740 30854.7590 51014.2367 49570.3253 43878.3737 37340.7282 35939.5560 46502.1509 26122.6812 31798.1358 40510.2980 40413.3814 54070.0554 46208.9733 38672.3759 66746.3497 34720.9294 27659.5868 37993.1161 36750.1754 53980.7267 47211.2436 34962.2672 51101.3298 55553.1325 36405.1159 39333.4867 36230.5444 32786.3194 35630.9280 39692.9122 28918.0864 38362.7419 62677.0068 27183.0412 33510.3347 52038.6360 38867.0552 35351.6864 54014.1570 25507.8692 33221.7002 palmitoleic acid 4484.3146 8125.1059 7065.1145 1596.6581 626.7875 6489.5882 417.9280 3343.5858 9925.7337 5531.0982 3903.6433 16843.5556 4111.4221 4949.3842 6286.0164 1743.3854 4108.5824 6336.5318 16786.2168 5911.0396 1768.4832 9230.9292 1440.2697 577.5915 1134.1411 6147.3539 21289.4032 8086.9109 6861.2924 6737.2033 365.1385 5271.8790 5276.9533 6789.1939 8619.9127 8630.2257 863.5284 2531.1103 748.3576 1325.0557 14417.2553 11733.8034 3984.1473 6434.4541 12729.4884 11371.7591 9296.9841 11980.5577 8613.2507 6737.0730 19842.8846 8229.7094 843.5661 729.1532 10415.5208 5029.5508 440.9542 13197.7171 13189.4641 11656.0497 5515.6719 7074.5893 13436.9182 3697.4729 4448.7583 4352.4254 8223.0589 15376.1443 7327.0610 8661.6782 40698.8549 3974.9364 3619.7359 9169.3490 2377.0634 8106.1315 8192.3888 11456.7885 14451.4638 2990.7651 14618.2756 5349.0105 9315.8771 5517.3375 6529.7896 11216.8780 1505.8984 3642.5522 11640.9218 3010.6187 418.4717 6711.6829 2528.1901 9761.7171 6616.8632 3079.8670 2662.3159 parabanic acid NIST 1012.6181 2760.6870 4592.9034 6481.6714 3397.6279 3436.5291 2818.7259 4452.2944 3978.5496 2504.2487 2754.7186 3072.9829 4671.5926 2128.5452 4150.3698 2656.2854 7086.6942 4465.6358 4253.6801 6509.1502 465.3903 1115.3526 728.5142 1619.2030 2095.6378 2068.9354 1708.3709 1877.7614 1915.4814 2644.4482 3712.2417 3982.8342 521.1380 699.3812 461.8383 716.8343 3308.1792 892.5632 1547.3214 726.0170 945.9489 2205.5034 966.0040 708.9763 1814.0362 869.3565 876.1883 2348.9979 2577.0362 1877.9770 28857.9347 6182.6939 5461.4734 3452.2827 1484.6934 8286.0375 2530.8365 5910.6853 3651.1507 6513.9100 1839.4404 4308.0670 3404.5815 7830.9129 2185.5585 4268.1711 1291.3837 846.0104 1002.8572 671.1021 951.8602 858.9422 2754.2024 1889.2889 3640.5243 3638.5008 2379.4113 2582.1391 2881.0610 2549.3967 3586.8977 1071.9503 3197.7727 3995.9306 3054.1041 3133.5327 2299.8602 3259.9393 2668.9385 3140.3867 3336.3209 2817.8687 716.6366 728.9594 542.4911 956.9042 1810.8194 p-cresol 64546.4878 64395.6034 56850.1033 56138.8456 58798.7395 77457.2838 61512.6923 46922.8972 54157.6286 62074.9555 69787.3289 65475.2356 57566.6005 50830.7400 64238.2909 63892.1306 53652.1357 52983.8740 74196.6165 67226.0164 50750.8143 67658.5618 61856.6761 62017.5308 60765.5280 65167.8051 67091.8223 85123.3474 76854.0790 80345.3982 62766.7842 78594.0078 61046.7686 67710.0566 70933.8743 68545.4555 63759.1903 52820.8950 96150.1511 48699.9058 68431.1657 77333.0896 77885.9309 62993.4373 67955.4775 69165.2327 71504.2696 50817.5462 46657.5688 47834.1970 65977.9307 50622.1817 51460.9371 54959.3942 58784.2248 54280.0605 64694.4388 52039.6023 71228.6555 69674.7364 57995.7981 68225.9722 64088.8931 68021.4823 62196.9431 74104.2816 69456.4531 71437.9282 59457.0275 65688.2688 75863.0298 62933.5602 55760.4594 66244.2833 89424.0919 80990.5504 91204.1735 94350.1747 81422.3497 63451.6509 88035.2594 166113.6279 61921.2068 80055.0905 63888.0450 74387.4576 76229.7961 70992.0872 80768.2408 70541.9096 63956.5754 58642.9882 64029.1840 53353.8141 60011.1668 59107.2338 71083.2779 pelargonic acid 7484.7358 5713.8050 5625.9552 5658.7906 4918.0324 6256.8108 7170.8711 3877.7024 4759.2150 5072.9804 6308.3955 6582.2339 6066.2833 5855.4863 5432.5573 5036.3460 4355.4772 5068.5629 5904.8374 4569.6063 3723.1226 4424.4374 6700.5566 5190.7517 6004.4848 9473.9312 5593.5534 38854.3692 6995.4768 24233.1010 18612.3633 8388.2236 7175.1380 5260.5156 4979.7288 4455.6584 6122.1947 5083.1605 8736.4617 4725.0860 5304.3128 9014.9953 6586.1658 7187.6825 5374.8330 6198.8479 4053.4141 2386.5886 4241.6643 10237.0076 6951.5711 7700.8643 5238.4519 35010.3372 8156.3690 3944.9356 5665.6599 4790.8891 5790.0452 7263.1866 5826.5135 7565.4979 5299.0663 6946.0174 5500.9320 5800.7453 5199.6082 7220.8063 2597.0901 4836.3014 4084.1178 3890.0770 7994.2578 4679.6234 7782.2989 4827.3529 8631.0382 6395.8992 6425.0097 7412.1348 4534.9476 4272.7638 35950.2233 3152.4447 13281.1026 5471.3188 3455.5741 3421.2938 16672.9357 16624.7285 23517.2299 6294.6770 6167.2667 6586.6398 3584.4526 4816.8365 11468.5231 phenylalanine 14478.9997 14578.5342 14112.0328 13946.9982 12599.5804 19239.6625 15639.2509 13718.7809 16098.5861 16061.0695 18238.7575 13502.0183 12375.3709 17621.3020 14684.6940 16368.8038 14900.5072 14889.3175 14711.0098 15645.3164 10626.4123 13826.8803 15702.9817 14951.3984 16750.9367 14488.0354 14514.4749 16956.3371 14756.9225 12642.2607 15462.8230 12998.6025 17091.7147 16535.0596 15391.4031 13861.2355 16843.8353 16696.0794 14798.4650 14221.5676 18044.1454 14418.4787 18479.1613 12937.6403 14496.6720 14170.9909 15683.7712 17020.2108 17436.1486 11334.1257 11584.4435 15913.2861 13398.3153 19893.2932 14771.3770 12059.3011 21495.1502 17020.0662 14340.9986 14040.9425 17543.1218 17617.6543 14932.3061 13424.2538 19876.1775 15012.1881 11407.7905 13302.2175 15555.6597 14450.0522 15199.0212 15149.4646 16653.8519 12872.3553 16937.8687 16879.8130 13520.1757 9894.3229 14012.9578 11624.8975 13114.4723 14156.6181 20153.3603 14392.9571 16125.7039 18318.3531 15198.8473 14562.4794 12845.1160 14162.0194 18820.6557 17298.7050 24406.5663 14912.3801 17905.0713 16862.5184 16939.8879 phenylethylamine 89.2640 107.5034 148.0515 76.8233 267.8758 110.2630 276.5849 205.5516 443.9977 144.3648 218.3069 215.4803 214.1266 432.3856 331.7897 136.7539 136.5609 398.3625 196.6448 238.6350 164.8257 184.8651 575.7136 299.6120 218.6829 211.2838 455.0862 221.8045 177.7942 164.4557 188.7431 326.9772 194.4201 474.1934 269.4057 288.4057 293.8814 354.2333 288.3017 501.9377 154.6480 338.7023 505.2944 303.1745 210.2360 531.2200 158.5484 258.9578 98.1798 66.2638 118.5595 270.3161 217.9141 168.1361 155.8361 133.8162 561.3139 415.3274 194.2347 126.7831 286.9986 350.9767 204.9417 236.8362 288.2545 338.0835 152.1947 144.1632 402.1768 330.3303 161.6796 307.3564 79.2270 153.0808 289.3816 301.9307 168.7113 171.8841 238.4857 215.1946 407.9884 272.8210 94.0804 242.7539 280.7681 304.8114 384.8874 311.1145 266.2142 216.2801 264.2979 391.4928 460.1246 320.1895 226.3563 257.6280 246.7783 phosphate 50510.9285 66799.3791 69797.5750 56998.9501 51728.2831 74961.6653 61364.2312 89127.6322 63904.4790 76475.8293 94954.5188 87338.5274 63005.7987 63206.9824 55569.7843 70209.0725 71615.7661 52256.7174 75171.0519 60996.1198 42520.1926 45846.5375 35739.5881 47928.1931 53518.0032 47737.3449 41721.0256 60129.6954 72655.2275 51352.9483 60396.0297 61979.7916 5536.9471 55134.1873 51599.7404 26982.6479 42345.0959 41452.2749 51006.3984 65317.6283 44370.4238 48882.0954 53013.8046 47863.9022 4299.6262 46610.9557 45743.2895 50775.7788 65707.4101 39217.6410 72435.3530 75347.4568 68647.2131 87293.0718 84954.3070 53366.2370 76740.2576 75540.2799 73749.0825 113619.3570 110060.8802 91055.5159 92899.3794 82768.9554 77666.3064 53644.3628 50312.8540 42643.2242 44503.0821 43344.4614 55877.3815 30268.9179 47503.8155 42511.9077 38967.0454 47746.3296 39178.2580 52321.2726 58700.8175 71091.0575 66653.7920 50626.5582 68667.1537 63141.7438 55565.4612 52736.8600 3578.6119 47356.0778 50081.1125 54565.0601 38812.1512 71694.2159 41866.3490 45701.7721 39307.6820 47162.9874 3289.2662 phosphoethanolamine 126.6972 211.7817 228.2805 236.0139 105.6854 129.8653 117.9553 358.7232 113.7515 122.2289 230.6852 164.5293 194.0522 148.6325 79.9493 136.7539 163.6921 156.5291 134.0261 151.3047 89.1998 58.5406 82.8081 124.3877 293.0529 156.4049 108.8919 118.4794 166.6122 109.6372 104.0733 240.2025 123.0944 120.1723 100.4926 58.5171 131.8441 90.7396 180.9553 218.1039 129.8140 246.8063 286.0858 116.7504 160.9807 72.0461 126.2128 118.6194 75.2958 132.5276 161.0962 221.5963 291.9709 253.4716 73.6680 118.8499 109.4179 173.8191 209.2648 202.1676 42.3875 176.6353 178.4660 180.2783 152.6053 274.0929 115.8497 169.4550 160.2504 119.6024 94.5029 125.2193 90.3017 145.3299 127.8963 106.1475 176.8560 195.1467 143.6043 146.0249 197.4559 206.2269 954.2438 130.8857 80.7101 146.5612 132.5022 150.7263 165.3926 63.4422 181.4846 106.4509 109.7911 97.5197 74.4970 98.7425 76.7014 pipecolinic acid 363.7747 532.1418 249.7851 100.5831 240.6697 895.5803 275.5681 103.9662 98.1565 159.7638 248.6899 100.8405 112.7988 1110.3725 345.7809 256.3003 113.0471 155.7010 166.9833 143.1810 117.3171 294.7571 205.0487 188.2040 328.4671 193.9055 694.4430 216.2939 411.4986 272.9965 203.7367 355.9021 372.7344 141.8250 244.8171 364.6869 290.8621 190.2041 165.6201 281.5930 467.3304 266.4983 487.9559 146.8795 191.0144 449.5678 181.4962 161.2221 110.7291 249.9953 89.5984 106.8691 134.4939 152.0829 196.4480 185.7580 403.7521 103.6229 1056.7295 236.4333 197.8083 464.5280 900.1745 116.6507 183.8404 280.4920 132.8864 270.6222 113.7261 116.7547 160.5410 200.7648 92.0055 204.4308 183.4473 222.9098 296.6992 248.1335 151.2974 207.5090 317.7602 296.4512 176.6407 394.8946 206.0683 375.8441 304.9655 150.7263 225.4324 345.0869 245.7971 227.8576 281.4645 273.0550 125.1168 293.5344 310.1403 piperidone 63.3486 110.7285 1440.8136 110.0870 87.8967 93.1109 71.1799 42.8563 133.0158 89.5062 166.5434 119.9472 81.2534 102.5326 161.8974 76.0750 130.2302 73.7095 91.1817 90.3767 89.1998 78.0541 137.0277 58.4081 71.7138 300.9194 67.8006 140.5221 98.4018 129.3718 140.2344 98.0932 77.0778 141.8250 136.8410 90.9105 81.5219 205.9090 340.4414 73.1992 233.6652 73.5168 164.7161 407.6849 154.9740 117.1950 136.6437 68.4985 75.2958 116.7147 2414.6324 50.2914 109.8083 65.9026 86.8905 1605.7939 98.4761 94.4306 87.8681 76.5267 59.1659 135.3440 101.0000 90.7283 64.2549 1425.9232 114.7139 106.2255 116.8277 83.5318 102.4730 107.6265 1328.9687 254.8118 112.3938 206.3979 112.8621 134.4056 171.8123 58.1904 88.9205 182.5967 84.4803 421.7430 75.5584 80.9234 65.1995 118.8419 168.7911 173.0241 293.3707 60.7034 124.7626 184.4747 73.5419 56.5525 76.7014 proline 55655.6046 41995.1228 11493.4244 7502.5505 37021.2735 18889.2713 46249.6782 16168.7332 9049.6639 31406.0893 49348.6225 7271.1341 26382.5012 39784.2423 31108.2860 50573.5720 2817.1328 13801.0672 15714.0082 11961.1982 83789.6487 60714.8244 64154.6012 91181.5729 45323.1475 51561.4911 49437.9720 53336.4147 59311.7134 45780.0915 42553.6324 45374.3788 52569.3609 66059.0407 61143.3298 60951.8182 39454.5907 72654.4693 51277.8314 56725.6802 79062.3675 45567.2762 84589.7510 87108.0464 48184.8857 62180.6018 41621.0320 78829.2630 16968.1335 35962.4307 706.8321 8415.9446 10665.0249 15523.4435 53640.6878 3142.0387 62637.3820 8831.3477 36505.7265 8695.4930 44119.1941 37159.9456 26091.3318 6567.7864 33688.3003 22701.7218 21156.2041 48968.7011 51905.6159 64154.3211 30942.2879 46667.4708 65467.8942 21247.2340 40898.4094 35032.2167 37740.1395 64718.9005 35221.5162 37334.0590 33878.7264 40600.9229 60245.0401 73995.1924 24748.8040 21670.3789 86507.1320 35834.2116 38858.2035 51310.2852 39991.8010 24372.8487 68324.0131 65362.5465 53054.2916 67016.5045 63092.9954 pseudo uridine 1040.4531 1341.6423 1717.0660 1395.4918 1524.5900 1656.3948 1607.6499 1153.9458 1565.9175 1395.5268 1330.0970 1264.2220 1404.2499 1259.0051 1329.1577 1516.0660 1333.9553 1405.4495 1568.7642 1069.2879 1611.4140 1002.3795 1002.5697 1181.1421 1250.1228 1035.3823 1222.4662 1183.4168 1329.5431 1437.3431 1149.2162 1263.8928 1245.8994 1262.3505 1018.8239 1097.1954 1417.0722 1132.4995 1297.3577 961.3003 1421.1810 1097.5005 967.2425 1145.8488 1681.8879 1145.0529 938.7732 1259.7044 1655.7697 891.5496 2094.2502 1942.5037 1962.0786 2037.9114 2086.3153 1119.8300 1525.2858 1589.4420 1666.0254 1918.8793 1563.9217 2336.4038 1790.5431 1582.4430 1553.7188 1396.0610 1315.2351 1093.8700 1505.3197 1233.9925 1341.2575 970.7082 1370.7119 1308.9381 1285.4229 1116.9077 1468.3702 1473.2926 1507.8450 1836.8392 1548.2636 831.3522 1510.0860 1679.1410 1610.7673 1746.1465 1244.0487 1054.1179 1291.4218 1370.7351 1440.4237 1130.4906 1180.7536 953.2546 1314.2038 1219.0205 1166.0832 pyrophosphate 1992.6021 4645.2213 2083.4727 3963.1334 2301.0113 1310.9042 2194.3760 3529.2965 1119.1678 1573.5767 6266.7597 1102.8771 1963.4645 1137.3966 1940.7701 6555.1290 1591.7026 1300.2686 2070.8127 2266.5247 1593.9618 2342.6513 3223.6016 1595.4071 2084.1282 1438.7424 2495.2693 2120.2310 2532.7294 1794.7603 1318.5558 2417.1163 2218.0000 1369.5312 1325.6470 1228.8589 1803.5464 1587.0698 4051.5590 2204.1936 1257.5025 1609.4924 6248.0644 1136.4334 1359.9265 968.2998 1264.2146 1077.5986 1081.4546 2463.0564 1656.2134 2393.5544 6444.6407 2314.1954 2360.2092 2128.7334 1407.1144 1102.2471 1863.7286 2889.7409 1729.0563 949.7017 1460.0869 1442.2265 1442.1652 2321.7912 3240.3849 2892.1163 5182.8075 3902.2640 3353.1439 1116.6249 1468.6808 5053.6057 4449.2426 3217.4490 3999.0399 1621.9142 4256.8414 1658.9743 3772.5848 2023.6016 50801.4825 1569.5102 2558.6815 2585.0520 1504.8468 2279.2522 2043.6184 2641.5007 1389.3261 1156.8833 837.4068 2096.6725 1378.1948 1807.8846 1347.2763 pyruvic acid 367.6140 443.9890 430.9207 1294.1167 440.5301 697.1070 338.6132 53815.6203 334.8330 131.8532 301.5787 392.7474 341.2643 290.9065 392.7511 371.3184 843.7833 5187.8232 295.5165 724.0287 751.4115 876.0550 702.8832 604.6323 571.0547 771.9635 340.0305 573.1099 604.9477 493.3672 43.2169 470.3442 452.1131 608.4400 611.5081 323.9339 243.5593 325.4409 866.4386 62651.8313 549.7341 639.3334 770.3263 488.6570 695.5808 530.2594 29.2063 456.9352 2790.3743 620.4703 139.3753 422.7617 1047.8606 448.6447 597.8441 3317.2322 366.5500 2222.0433 507.5539 499.1371 1180.6682 2671.3227 523.6309 623.3152 437.2902 342.3496 8232.1451 881.4189 2045.0017 1337.4580 912.0096 799.9546 4502.3074 1817.5928 617.5197 3178.5282 854.0283 705.6296 3520.8694 1183.5700 823.8227 268.5246 1002.2440 1124.2750 4931.0429 1631.9546 617.2921 329.4722 802.0409 708.4374 816.6806 350.1442 581.8929 6175.4319 705.8115 2714.5199 2137.6340 quinic acid 95.9828 247.2578 381.2945 108.5031 894.6633 101.6870 529.7822 135.7116 757.7316 109.7173 362.3445 887.3968 195.9641 271.8306 660.5814 744.4482 344.5674 823.2274 421.8526 762.6165 1521.2446 95.5136 711.7555 275.8161 316.9575 2037.8373 321.5394 256.2462 200.1583 323.4296 127.0047 394.8879 883.5187 613.8531 112.2524 1900.7605 177.1340 104.6995 703.8855 628.1690 2210.2244 143.0952 790.1417 120.5166 921.4343 839.5774 124.1267 243.9215 1220.9733 768.8109 675.1558 384.2574 231.5338 595.6582 1681.1414 211.2887 85.3460 255.7146 2937.8005 922.8896 374.4228 766.1844 3067.2612 248.6191 442.6448 587.6468 289.6243 572.8591 139.5729 1669.6868 157.1252 128.3239 1481.4593 152.1120 454.7426 423.4106 1612.6475 239.0870 560.3132 1070.4831 835.5916 105.2617 398.4016 278.5517 692.9047 387.5330 360.7005 298.5540 875.6746 117.2719 112.7671 883.2782 385.2670 232.4218 227.3114 450.6247 625.8388 ribitol 180.4476 244.0327 143.9159 951.9757 226.0202 262.1808 1063.6318 446.8167 156.8670 268.5186 243.0634 144.3612 239.9365 228.9100 191.8784 205.5836 153.7440 209.5337 1412.7667 175.6760 1478.5838 160.2164 965.1089 207.6733 155.8227 34.7567 114.0284 101.9474 175.5578 199.5396 152.5820 59.1074 1870.5747 188.3782 141.1173 136.8882 136.8763 212.0165 240.7626 597.5449 190.7701 208.7351 298.4705 208.0794 293.1290 178.6744 142.9021 222.2025 138.0423 501.4967 206.3479 93.5105 233.2362 216.2957 997.3513 262.3501 175.0687 143.7350 1526.1301 233.0068 1348.4520 292.4806 1646.3976 248.6191 264.1590 182.3731 805.2692 983.8507 1243.7497 1062.1828 1067.9962 1012.1030 697.7086 250.9363 235.1226 258.2923 190.8183 1173.4646 309.0057 229.4677 258.9157 180.4485 1609.9264 345.6726 253.2923 260.7531 208.2178 144.9291 132.5407 290.2959 1576.0967 1093.5407 215.5898 157.6568 188.1527 119.3886 282.3500 ribonic acid 382.0114 389.1623 287.0048 235.2219 366.2365 335.6895 448.4337 149.2034 196.3130 138.5902 527.7627 473.4198 297.2919 254.3445 371.7644 397.5824 196.2497 335.4196 478.9784 178.7224 236.5734 222.8651 151.8149 142.7754 157.5934 124.3922 116.0829 183.2298 147.6028 208.3106 191.3890 110.6692 195.5705 90.9412 144.3245 150.4725 167.0696 189.3316 167.1536 80.6686 187.3837 186.4176 165.9545 167.5933 172.9942 121.0375 112.6528 74.3460 363.1916 292.9162 504.1043 240.4556 268.9878 517.0820 342.8395 493.8873 352.3257 471.3172 497.1485 518.5543 347.0476 108.9634 474.6018 157.8908 428.3659 387.1430 188.5397 89.7859 182.9956 184.1497 241.3808 200.7648 63.8927 147.2677 284.2141 186.3479 244.3405 210.6550 253.8719 236.0552 164.7645 274.9692 390.7216 220.3803 163.1374 179.8297 190.3405 194.2050 152.9315 113.4269 223.7722 73.8998 120.7702 60.1371 167.1407 114.0027 407.9624 ribose 214.0416 215.0068 200.1589 225.7180 246.9480 238.9031 75.2474 159.5207 221.0815 203.0732 265.5693 283.4150 220.8181 164.5291 256.8372 236.3759 252.3210 220.3003 290.0236 178.7224 158.0388 178.7029 188.2899 165.4897 197.4344 152.7463 157.1742 84.0377 138.6571 225.8525 118.1849 237.6873 142.6515 167.8082 133.6338 152.5624 160.0245 160.5392 249.9637 220.3447 188.5125 237.6167 164.7161 194.8979 116.5308 113.3526 205.4870 162.8928 228.8402 728.1491 331.2427 257.7432 276.6488 333.7376 278.6161 170.7917 210.0824 314.2115 282.1028 266.1303 158.9531 215.6327 244.1650 174.3869 217.7527 171.7080 229.4279 184.6301 142.6745 77.8365 153.7095 171.7884 138.0083 218.9637 165.3609 198.1420 183.8372 257.1800 228.2282 191.0401 164.7645 264.2282 398.4016 200.2440 172.5822 162.7459 138.8119 152.6587 177.8537 137.4580 171.7937 154.8376 151.7114 125.1502 190.0629 55.6548 197.8673 serine 30903.5699 28192.7631 36963.2368 21028.2083 25936.8657 22401.7594 25807.8146 36079.4572 29720.3254 25941.3990 30568.5988 41359.4845 32468.8589 26789.6249 28480.9510 33231.1894 27118.6337 32429.6921 18926.2398 23796.4785 24007.3535 27503.8144 30303.8268 26358.2889 33973.7682 26138.8305 25736.5093 30682.0429 29016.2447 33593.9215 26208.8323 26141.8296 34506.6960 30333.2219 35299.6277 29608.6022 34897.4154 25672.3161 24919.6950 25961.8302 20587.3709 33157.3810 31834.7860 28100.1291 36835.7467 32241.1175 27096.1242 34306.8976 43294.3557 30646.2650 26525.6604 32056.8122 23107.4121 25560.0725 34569.1778 7661.8556 32501.4987 32579.3833 28597.5976 25964.2646 38892.2869 34138.7932 33566.3101 35052.9383 43211.4096 25761.5377 30565.0190 24049.9640 26506.4472 25311.0847 26991.3849 18778.7543 17177.7722 26453.9206 35836.8146 33818.5968 27903.6880 13036.0547 32709.7234 24293.9279 40520.3063 24175.8088 21649.0463 35709.4344 27738.5118 50486.2912 26737.0576 29276.6514 27253.5322 31505.7590 33029.3125 33931.4323 20113.7335 33786.4960 26163.7341 32128.9997 38653.0469 shikimic acid 249.5552 636.4200 253.9206 188.4944 243.8088 475.3559 305.0569 100.7917 346.7585 255.0445 267.8199 210.1729 170.1542 244.0117 366.7676 207.3949 250.5123 213.6747 863.4795 562.5693 571.0727 390.2707 303.6298 684.6730 189.4662 107.0139 741.6980 308.5976 156.5484 326.7187 605.0363 120.7301 132.2977 247.9230 169.9822 187.0457 166.0631 179.7341 268.3659 134.4476 220.1194 126.0288 232.8317 77.2059 172.9942 237.2719 203.4009 339.1512 255.4152 2039.1185 1578.3804 247.5278 283.4586 239.1082 278.6161 469.2369 619.3054 387.7503 268.2289 336.9461 317.9062 954.2896 195.1359 255.6889 330.1987 590.8463 740.5296 169.4550 326.7040 178.4543 659.2429 129.3588 166.1211 2316.5589 299.7167 206.3979 1269.4072 169.2994 270.5402 704.8720 411.9113 889.3535 108.4804 298.6880 2416.1509 266.1480 304.9655 295.6554 412.3487 197.0552 128.6250 230.4969 344.3449 309.6249 192.9282 183.1224 485.7754 sorbitol 640.2050 694.4719 597.1684 856.1445 942.7973 875.9780 701.6309 430.9440 341.2544 1226.1387 815.8378 2023.1798 134.7851 586.5819 564.6422 743.5425 677.3780 795.0687 701.9890 948.4472 2149.5215 960.2713 676.2663 698.7342 744.5844 994.2231 645.1334 694.3446 899.0351 942.8796 879.3312 514.3603 17673.8246 791.4050 593.3339 1082.5662 960.1469 555.7798 3712.6512 444.4240 750.6635 716.7886 631.6180 1056.4029 773.6684 917.3872 820.9050 695.8447 7026.1331 993.9573 261.5550 854.1673 5932.2020 894.7546 363.6177 1060.8452 597.4218 531.4853 14959.5438 977.7147 1033.1950 650.3392 16022.7136 919.0659 837.9908 556.7180 2144.3557 524.8047 1196.1916 856.2010 1861.5926 271.1360 988.2075 753.7778 874.6043 1435.3502 1065.7901 8578.6985 14651.4840 1432.8005 993.8178 1037.5791 33018.3716 824.4683 828.5663 1121.2382 670.9240 714.9837 1405.8373 1144.8425 577.0505 16492.8456 966.1619 630.6271 806.0959 605.0220 376.8372 squalene 359.9354 247.2578 238.2057 382.5327 546.2155 210.7248 285.7366 185.7107 470.6009 163.6135 315.0822 232.4640 239.9365 295.6754 247.8429 265.3568 275.8348 304.7763 274.6436 287.3775 320.9254 312.2166 250.3960 240.1223 422.3148 533.2402 203.4019 440.8537 622.8390 199.5396 277.8228 411.2367 613.1712 699.3812 524.9134 396.0353 564.6147 137.8543 423.2514 203.9122 200.9295 426.6599 265.0319 184.5410 267.9007 165.2258 523.6268 306.5726 332.9256 178.4605 546.6409 253.8142 443.4893 348.1009 524.1761 445.4670 468.3087 259.8930 438.1843 212.4474 1121.5023 627.3995 257.8931 348.7737 279.3303 565.2501 483.8430 1021.7884 337.0427 510.6831 291.4787 1418.8070 435.3224 258.6873 330.7219 4326.1008 1006.4503 400.6322 441.0703 462.2291 234.0702 597.1988 1026.2441 233.8044 540.9293 344.3739 1975.9658 212.5627 1255.1714 357.5831 1041.3338 2758.9248 920.2492 818.3524 1625.5631 191.2013 3270.3688 stearic acid 133097.3765 164553.2833 130666.5721 173122.5597 142865.7014 153661.2451 144475.9696 114525.5511 140317.0337 151163.4595 167721.6250 227076.9867 182718.8236 128871.5681 215797.2449 152409.9193 126131.5814 160267.6263 180612.2229 149171.2422 183481.1029 206253.9594 159992.1788 125211.8771 199098.8712 211584.7688 181156.1385 168323.4703 189364.2910 167251.4840 101657.5657 240309.4004 228915.3159 190318.2864 240261.7592 202830.6810 165227.7986 130725.1715 225833.7772 127839.4935 185612.5665 197292.7843 176531.0403 184279.2249 158421.8225 173833.8311 160423.8253 133481.8908 145467.0863 526566.9726 177765.0952 119243.1692 152150.0424 170987.6922 180163.5763 126835.7111 132831.1654 186241.3239 217227.2821 181266.7060 144226.0790 201871.2499 194129.7854 147081.1820 170768.9564 206606.3590 249385.8407 245477.0650 287978.2086 195546.0462 199656.0917 213356.0803 171610.7493 218176.0553 241110.4505 336393.2544 280015.4057 194257.5058 269196.4971 232537.4766 187439.2716 271871.5134 253290.2895 234990.2504 174648.9030 190293.9981 193802.3920 224784.1214 399039.1540 195485.4676 253350.7111 330331.1018 274103.5161 166419.7236 343075.9508 170528.2205 218543.3402 succinic acid 413.6857 532.1418 631.0797 556.7711 571.3289 15.9269 272.5175 584.1156 746.7234 412.8834 743.8190 574.2604 210.3029 347.3392 582.6308 428.3747 475.7020 530.8740 409.7683 261.9908 520.6554 484.7573 425.8703 306.1018 830.4640 429.8849 566.0327 690.2116 386.8982 616.1608 466.5659 861.4592 376.1857 599.7789 624.3370 617.5643 646.1366 472.8927 841.9023 646.8423 643.4259 337.3895 484.2405 603.5243 734.0239 676.2729 577.8671 533.7872 177.1666 1209.3148 1124.9581 668.7179 970.3989 858.4237 639.4004 447.2277 344.6664 659.3427 403.4996 645.3374 475.9762 325.7431 885.4657 666.9119 642.5488 723.0935 420.2392 5.0584 523.1400 618.8947 496.4247 168.6838 276.0166 500.9038 474.1208 351.4662 372.3284 1682.6552 484.6645 1069.3852 711.3643 633.7181 530.8821 572.7650 170.0064 738.2009 544.7314 267.6358 71.3680 569.0569 529.4769 462.7533 184.6487 264.1157 498.5570 521.5397 613.6110 sucrose 90.2238 82.7776 78.5748 55.4395 73.2473 96.7864 88.4665 85.7126 739.3846 35.6100 90.0235 30.7829 18.1625 121.6084 112.9284 99.6220 105.8121 1597.5911 112.0546 99.5159 70.7781 605.9466 105.4818 87.6122 146.0838 51.2203 76.0189 108.8358 232.5862 423.1994 190.5071 251.5209 696.0010 940.8084 391.2797 191.2255 118.7603 632.5594 142.6173 274.8706 231.4076 135.2184 149.8545 120.5166 85.2957 232.4688 88.6619 67.6632 126.9694 52.7099 247.9795 88.7957 97.8911 35.4860 120.8911 292.2827 241.8136 91.0879 241.6373 61.6783 67.1135 613.6357 215.7281 130.7901 149.9281 98.1189 124.9360 193.4822 1802.0414 41.7659 101.3344 226.6366 217.2353 338.1343 401.7754 733.5972 173.3654 824.5269 184.6341 307.4208 219.6860 1593.9622 47734.2702 241.6352 139.9547 191.5186 108.3153 137.1996 365.9029 176.8690 360.3262 192.6673 1844.4908 841.1070 178.6018 1043.0794 11009.4265 taurine 1309.2049 969.6805 481.3740 373.8207 745.0296 307.5112 520.6305 1039.6623 257.7755 357.0624 801.2090 447.9443 468.4020 500.7407 336.7866 460.9783 171.8315 441.4288 292.2208 343.2282 1084.9412 1366.9745 2707.0367 1028.6320 919.8849 802.1469 537.2688 1308.7846 1162.9309 487.8854 399.5356 592.3318 1318.3755 1713.8086 1112.9020 1262.2972 663.2461 1213.6416 1531.9862 2063.0236 1943.8235 1184.1453 2756.8268 848.3235 969.4882 1284.3421 1020.1336 611.4746 462.8478 320.7771 277.8456 330.0370 237.4924 756.1902 1221.1886 242.1016 447.5193 175.4904 767.6897 252.4240 633.1631 203.0159 462.8348 228.5882 665.7520 620.7085 1266.3965 1824.8027 3171.9237 1699.1128 919.9797 1686.8384 371.4297 606.5102 664.0275 605.0408 1123.9664 740.5234 629.5509 468.8167 919.2815 1632.6297 379.2015 699.1760 212.9373 296.7190 575.2279 371.9848 820.1662 867.0428 478.3793 643.9837 1352.4270 811.8511 1065.8804 1375.2131 1067.1496 threitol 157.4117 292.4092 290.3132 567.0670 260.5511 254.8300 239.9781 465.0703 215.5774 272.3683 424.2357 553.0308 652.8950 224.9359 215.8632 225.5080 204.3891 310.5737 286.7279 292.4548 574.9510 250.5949 275.0412 292.0406 226.6512 388.7257 149.9832 209.4055 257.1866 378.2482 203.7367 325.7196 331.3195 258.7494 221.2975 345.8778 207.3273 191.0766 271.4330 327.1558 277.6891 250.7447 134.9929 485.8324 368.8140 175.7925 130.3852 190.4593 865.9019 231.9234 418.1260 219.2389 529.4633 381.0523 282.3940 403.2092 245.0961 379.3936 506.3977 286.6897 208.4052 299.3625 536.3785 192.0612 1061.9904 265.5609 271.4518 212.4510 208.8424 59.8012 260.7368 401.5296 205.3086 204.4308 171.8203 272.4453 381.6366 356.6919 255.1540 260.2097 347.8362 487.6407 269.7611 779.7211 248.1406 501.7249 362.8037 202.9008 353.4418 860.3141 451.0685 263.9278 170.6753 175.5354 270.2905 265.7070 327.9262 threonic acid 3936.2531 6131.9932 5259.5485 4309.2344 2550.0521 4352.9369 4204.7011 840.4598 6766.3782 3295.3680 6826.0306 6062.1090 5620.8235 4672.7846 4496.1507 3665.1847 4414.2617 2709.8591 4952.3734 1128.1850 3642.6488 4687.3566 1755.7292 2460.7127 3500.6979 3302.7965 3007.8833 6180.2184 4806.0357 4536.7856 1846.8601 7468.9145 4426.7967 8206.3610 4048.5687 3321.8898 4136.4820 2738.7643 3266.3969 619.9528 6876.7553 7524.9677 7301.9995 4226.5532 4062.9605 5757.9257 4645.8843 3391.5119 3204.5013 1704.0344 4692.6046 5050.3526 1607.1169 7330.3976 2637.8808 2627.0225 5254.2485 5311.5108 2730.8480 4381.4411 4765.0602 3336.5727 2898.6011 4628.3217 6665.5518 2298.3280 1718.4376 1320.2315 1462.9309 2761.2955 1426.6517 2969.0425 1582.8358 1933.8568 1154.9428 997.7866 1196.1050 1495.2627 2243.8170 630.2126 6573.5818 6019.2479 1045.4442 1453.1674 2732.1223 1697.5924 4078.1243 2674.4256 6203.3561 2930.8353 2888.7764 6829.5706 4005.3797 884.1782 3852.8329 3772.8595 2670.0972 threonine 22049.1601 29945.0683 28011.5001 11771.3932 17766.6536 19427.1096 24127.9679 18491.7040 23308.0446 23057.9519 20525.3540 23503.2775 32987.9247 24910.6552 21274.5179 36022.4173 19948.7368 26834.3963 16358.8714 19355.8367 19973.9708 26427.4889 28251.3685 21685.6388 24747.4726 25170.2175 26967.1938 24189.0939 24932.5680 20428.6916 23667.8562 30642.7969 24874.2717 25590.2051 26719.2706 21045.2532 30386.5365 19758.5396 14907.3449 24798.8585 17313.8006 23647.4603 28459.9643 23401.8666 21651.9035 22181.5584 20527.8410 32790.7413 23569.8048 25644.0994 22905.5219 29168.2023 18976.4067 22263.2523 29323.6389 9467.4934 32743.3123 25721.8852 18506.6402 26870.0213 29464.6030 27486.2935 20764.8092 23554.0098 28547.9096 19140.6465 26363.7628 27762.7990 20018.8914 23754.3557 30147.5529 21402.1502 26311.0244 26154.5409 25076.7271 23839.5514 23005.2422 28460.3943 20741.8445 13988.7438 21820.8394 16358.5200 18505.0337 35504.7156 20591.3759 32035.7632 23666.3709 24950.9998 16824.7344 28225.9918 24522.4431 32237.8958 20673.6682 23352.7059 20130.4309 23146.1292 33532.9522 tocopherol alpha- 6878.1247 6022.3397 9497.6247 7709.2607 6628.8798 7965.8868 6616.6844 4141.1893 6198.5381 6340.5037 8189.8863 8944.0257 4643.8708 10233.3903 6694.7574 7164.6347 7172.6100 6638.8235 5402.7889 5889.7147 5114.4457 3998.2207 4240.9585 2995.0389 3689.2787 4618.9759 5762.0277 4217.0416 4329.6813 5604.6515 4716.8137 3567.8246 8063.2583 4340.2772 2882.2132 3954.0833 4189.8235 6595.1957 4927.1988 2674.7602 4393.3571 5049.0275 4442.3800 3299.1406 4423.3651 3987.5124 4257.8581 3520.1555 6924.2622 1094.1061 7308.1548 7010.9297 8375.2239 10107.6010 10548.6899 6840.4708 4941.3132 5148.5554 7437.5721 7605.8437 10403.4792 8441.7927 8483.0168 5686.4258 5183.2273 5977.7859 4338.6858 1624.9976 4061.0549 4504.0726 3288.2443 4114.6438 3859.1206 4273.6685 4725.7054 6005.5903 4143.3172 4220.8540 4655.5998 3652.8177 4256.4171 4390.9146 2182.0887 3432.1151 3054.1041 4226.8973 4632.3201 4656.0900 5707.1783 3179.7977 2965.4228 3564.7842 8977.9194 3459.5096 4574.8809 3823.1283 2904.6478 tocopherol gamma- 474.1548 246.1828 364.7525 485.4918 388.2106 388.3707 296.9221 279.3596 248.6020 378.2359 276.8222 359.8415 322.1458 532.5337 273.8265 307.9226 457.6145 254.2563 210.9263 287.3775 352.9210 168.4326 244.4811 208.7550 250.5558 174.6979 409.8857 307.2200 388.0164 408.9466 304.2821 274.1578 569.4554 260.9146 383.7962 220.4840 358.2938 163.1567 268.3659 271.8829 187.3837 343.9535 374.0169 152.5288 257.0886 203.6504 388.0263 410.9911 378.6937 240.2064 343.0081 271.8877 799.3023 221.3652 590.2884 419.9362 578.8208 163.7911 270.5413 659.0437 660.5384 393.4151 262.7960 166.1388 273.0833 266.6274 274.8592 233.9491 327.7379 366.4009 313.1119 102.4521 182.3072 313.9126 284.2141 301.9307 225.7241 230.0404 375.6791 492.9712 213.1478 401.7128 220.8009 181.2264 250.7164 336.2816 276.5721 280.1963 250.3546 171.1016 301.2996 141.6412 408.2234 224.2952 330.4611 181.3271 324.5913 trans-4-hydroxyproline 4177.1698 5531.0492 4078.4453 4074.0124 5362.7481 3696.2597 5380.1870 8880.7797 4611.5216 5580.1822 4420.1530 4599.3904 5167.7163 3690.3791 4865.9164 7697.1596 4936.9913 5183.6822 4124.0483 3677.0098 2740.9551 3016.3817 2925.8867 3236.2428 2872.0951 4325.3737 2989.3922 3361.5098 3275.2160 3330.7768 3157.4781 7480.2330 7975.8267 7421.4518 6028.4866 6851.7242 7416.4808 5742.7673 6370.2408 6930.7734 7011.0846 7780.9636 8510.7430 7091.6459 6173.7298 5946.2062 6432.6827 8039.3869 4759.8766 3840.2897 5068.1940 5509.2612 4291.0360 5126.8848 4880.0323 4662.4368 5352.7246 4668.0458 4684.7570 4503.6554 5571.3055 4709.5110 4584.2219 4882.8322 4921.7456 5044.5901 2916.6872 3394.1584 3122.2978 2293.3276 2284.0090 3192.5745 3316.4584 3318.3665 4194.7418 4064.2702 4381.8401 2296.5271 3982.4547 2102.5386 4261.6477 2324.3491 4081.9363 6492.8278 2814.5497 4262.8632 3570.1990 3629.9917 3320.3135 3518.1559 3946.8491 6363.2982 7032.6204 5854.4298 6431.5757 7048.4160 8100.3322 tryptophan 40016.1733 43284.0884 12997.9250 10316.5019 21169.5134 27483.6570 38531.7383 507.1330 20850.4623 21755.7811 50005.7939 31810.4155 33890.3154 44156.5825 21523.3602 31697.0103 5035.5683 16642.6096 18642.8076 19708.2041 38926.0219 39637.1252 40390.6439 41174.4832 40651.1236 36995.7106 35428.9200 52053.8059 45174.2752 18255.6831 22261.9847 17870.5632 66956.4501 43420.0942 49381.4199 47659.0344 26443.2916 42163.3590 40123.0092 14909.4911 48558.3362 40851.6998 43283.1719 45735.0903 32767.9808 32181.5594 36231.4307 40934.5468 31590.2856 10825.0990 566.5517 6438.0797 7950.4615 48544.8738 33236.5427 5636.1254 50856.3546 17528.9885 35258.2307 3989.6699 37412.2571 19213.1073 28112.3118 9917.6639 43780.7793 34480.2531 43884.3300 55634.3526 40190.7960 45243.8606 30505.0698 55783.6422 47841.1691 30738.2466 40637.4492 34362.3079 35194.3439 35666.6044 27879.7470 25815.6608 37565.0060 44774.8697 31179.9643 30377.7980 20082.2154 11165.6265 45678.5672 19979.9305 35553.7496 31871.9932 45805.4745 35754.2933 71355.2461 46510.3726 49659.9020 44713.2768 56968.0015 tyrosine 37057.9846 28932.3864 33621.7403 34053.3265 21059.6425 25860.3411 30794.4782 6562.5708 29456.1285 28852.7565 39218.7302 27558.1289 28475.9712 35745.7291 24137.7035 36585.7346 36685.1283 27966.5409 20128.0802 36628.9483 30283.3359 33328.0912 37802.8903 40998.1772 40763.5638 38103.3501 40449.2498 33106.7385 33744.0062 22854.9619 32899.5108 31518.0898 34482.5373 33735.9386 38758.0697 29660.8496 26242.0029 36219.0452 29895.9664 21990.3976 36991.3447 29892.4483 39806.7960 25780.1855 24423.4144 27701.2516 35193.5647 38078.4927 40895.2243 24793.2116 14167.4124 34117.9722 28801.2704 44846.7237 31608.2912 22425.6517 45830.7896 31730.3438 22709.2788 13547.5164 35149.8249 36430.4646 22723.0319 22983.7176 41916.4952 36219.7301 37153.6882 32989.3476 33016.7482 35235.2322 26999.3550 46219.3720 36813.2846 19012.0599 35823.8958 33494.2572 26460.9154 30140.4648 30322.3020 28518.7679 24688.5269 35621.4023 35324.3008 31864.5258 31352.4347 28941.7931 36962.8648 38134.7201 25729.8810 24738.5957 31279.6602 31388.9282 44105.0897 36318.7563 31056.6599 36130.7621 35125.8953 urea 157448.2032 204949.8308 208769.9163 227719.3948 255328.5453 121183.9009 191106.9689 188336.8144 275434.5241 230454.4031 216474.9672 248009.3610 175298.9543 285371.3030 253019.6563 112211.5280 302144.0485 124578.1526 269043.0679 199466.3597 201535.3386 233948.8011 217585.2227 193720.2812 87319.1270 235125.0824 30902.7132 164392.9836 196968.0701 126545.4001 278591.8791 281972.5876 152204.4976 255550.1952 192100.1484 198763.7433 257210.6788 222327.6318 133787.3249 169049.9215 97867.3358 203531.2083 196350.2225 184531.5564 227924.6368 194844.4000 196293.3067 121970.7985 184393.5464 197406.7046 277112.5583 309216.4199 308617.5088 169117.9170 226562.1337 275953.5736 247825.0217 277155.4025 203375.3388 179737.3135 226047.1780 63080.6078 192341.2035 348019.6266 324171.2454 250092.2185 285812.6287 78694.1431 265905.0108 221232.0749 230653.0318 214883.5487 94844.9175 110606.7253 257257.6872 139972.0042 175427.1891 182181.6759 112519.0891 176225.6736 250259.0190 200613.6714 176389.1830 163206.6915 254417.0872 289963.7143 237839.4037 249363.1364 200118.2756 261563.3565 216688.1831 298512.8511 44945.4909 170867.4324 136961.8090 189144.7640 163462.8595 uric acid 35394.6033 30628.7898 20948.8669 34809.6799 48422.7375 23022.9074 38992.3743 28769.2819 36823.3713 36034.4260 28135.7142 24998.9020 50290.1194 55691.8985 34590.0796 27327.2261 36245.6013 42206.5523 24160.9468 25112.5251 31718.2894 13378.0690 20716.8159 15665.2754 27984.3344 13473.6900 34232.1359 15421.6151 21836.2644 31470.2497 32093.3837 24261.7105 32609.6618 18341.9747 14020.8552 10486.0534 32281.6692 20581.3031 21967.6696 22110.6535 34650.1775 9164.6544 19311.4109 20458.6264 26070.4631 26295.8720 7676.0356 34906.6773 34032.2322 27394.0667 29066.0927 43769.1983 58297.9935 57017.5833 34751.4589 32432.8116 33052.9650 37037.6762 35383.0959 27832.8876 15243.6006 36828.4676 38567.2795 29136.7461 25924.1685 45212.5385 20260.0724 18487.0346 28544.2117 23709.7422 22366.4374 19163.7260 58690.1539 31031.8130 23831.3525 24238.1943 19946.3316 29831.5903 28442.6245 55848.4760 23723.4775 10115.8596 24766.1787 37157.0083 31213.3386 18323.7480 33135.0225 32611.9539 28652.5725 19419.0671 35356.0153 20351.4694 39295.2405 25169.0094 30755.8066 29694.5493 30048.0419 uridine 233.2381 176.3056 232.4160 194.8303 205.0924 196.0231 192.1859 221.4243 106.4127 59.6708 200.3022 246.2632 167.2864 228.9100 65.9582 32.6036 206.1978 121.7449 213.1234 143.1810 220.0908 202.3245 228.7081 207.6733 285.9700 237.8087 177.7199 246.6026 200.1583 50.4331 187.8611 196.1863 212.8268 230.6009 160.3605 215.2593 35.2255 211.1440 323.5727 98.5949 238.1805 215.2991 260.0780 197.7225 193.4171 295.8694 120.9974 148.6919 104.0854 85.0888 176.4818 115.5130 172.7991 254.3165 225.7263 279.0771 233.0602 145.4064 227.7634 49.1142 157.1869 270.6879 272.6019 201.4875 202.5814 278.3590 178.3177 221.3032 179.8940 121.5008 150.2937 216.2879 165.2692 152.1120 229.9550 165.1183 252.4852 197.7314 292.3373 115.2828 193.5329 285.7102 205.4408 190.1759 222.3821 71.0327 197.7017 226.0894 194.8461 184.5590 201.7474 157.4769 229.5633 201.5406 210.1198 175.9411 260.1177 valine 136502.8449 103531.1362 99232.5195 92153.1470 99386.1096 139852.6463 125408.8958 85029.2992 114177.1278 101107.3580 104986.5106 62504.1547 125333.8484 157012.3980 138669.1226 121146.7177 120825.6045 118033.7435 99132.0582 140856.5898 95260.5505 115661.8585 114818.3804 162036.0367 145467.5424 97801.5561 113457.1922 124965.5045 110755.7518 161199.5129 147695.0078 95525.1403 115830.6782 96960.6451 88950.9138 136033.4236 135592.0689 106115.5553 137400.2972 85363.0174 123301.8485 99287.0384 92596.4381 105654.4140 120711.4941 92616.7240 82009.1418 109456.4536 93679.0673 111191.4474 90992.1833 120786.4853 101275.6008 116226.0058 104121.2075 97849.5460 130751.1308 84793.6404 97814.5361 169577.5329 121966.4660 139455.8921 82165.9264 114186.8702 113814.1409 130547.1654 72952.3889 118967.5265 115889.9751 104991.8793 115103.3525 116700.2404 141851.2216 99111.1288 144614.5950 149618.4540 110316.2567 72109.9184 124440.8095 112142.7121 86629.5302 114256.1528 106347.3038 156819.0197 130339.9233 86320.0578 142697.5429 144985.1738 110868.5652 146144.7730 133214.0864 128998.2106 122937.1113 147112.4579 128355.4935 120582.4913 120530.0981 xylitol 203.4835 258.0081 694.7666 256.6058 161.1440 494.9582 212.5230 316.6605 248.6020 347.4380 587.4032 208.0500 194.0522 227.3204 185.8822 257.2059 288.4961 166.4675 320.7837 282.3001 207.4865 273.1895 203.0770 197.9386 276.2311 217.6864 235.2477 314.1083 222.5224 213.7925 213.4385 186.1255 220.8797 278.2368 178.5347 354.2374 219.4046 193.6941 302.1034 197.1898 283.3332 261.2471 230.3548 205.2548 270.3034 230.5476 209.6594 342.4926 201.5270 281.6212 950.2864 212.1667 294.5246 315.9945 198.3369 919.9861 241.8136 268.2497 380.3764 448.8807 220.7682 557.4336 337.3203 203.8441 181.1631 237.8316 277.1307 316.1474 167.4875 278.1229 231.1335 236.9853 1927.8565 333.2899 201.5336 217.0127 225.7241 10185.1043 271.8224 286.5601 388.3735 195.4859 192.9608 222.6176 266.1716 298.5173 270.2625 171.9826 226.5652 258.5748 230.8202 237.5350 306.4170 208.0419 198.6587 322.2595 560.2535 xylose 83.5050 112.8786 114.9673 128.3029 187.3038 105.3624 133.2082 63.4908 91.7351 29.8354 101.2764 122.0701 102.2837 96.1740 64.9588 97.8107 107.6208 122.5731 117.5475 99.5159 85.3216 87.2974 164.6304 101.6734 109.7842 125.3069 136.6286 166.6978 106.2293 96.4807 40.5709 186.1255 118.4927 115.8418 122.9431 64.7868 42.2706 55.8397 207.0252 38.8404 208.8312 45.9480 196.9162 136.5227 117.7321 64.3612 143.9452 87.7115 98.1798 14.3070 109.5092 90.3673 180.4602 117.4418 102.9463 112.6873 148.8084 111.9796 138.7391 155.3378 165.1346 8.0289 125.5145 207.3790 108.8763 107.7175 126.0718 131.5173 46.5243 44.6136 135.4921 110.7311 90.3017 63.9452 133.0639 54.2532 144.2773 192.5619 58.9803 104.3035 169.9952 262.0800 69.1203 168.9209 112.4790 34.1676 111.4701 46.3773 133.6735 91.3183 119.8151 124.0460 58.8880 57.6991 35.3383 91.5612 198.9789 xylulose NIST 203.4835 340.7857 91.8084 274.0296 102.5462 220.5259 204.3881 51.5863 242.1806 128.0035 136.1605 164.5293 131.9173 145.4532 139.9113 102.3390 243.2773 220.3003 135.1247 352.3674 117.3171 193.0813 34.5034 108.1632 249.6704 192.0762 111.9738 191.4958 184.5035 317.9478 101.4274 291.7643 109.2894 166.7255 127.2193 176.5962 160.0245 157.0492 292.9023 103.8234 178.3531 347.8919 134.9929 170.4179 79.2890 88.3766 178.3669 161.2221 209.6472 114.4557 87.7884 179.1630 214.5092 228.1244 147.3360 93.3192 247.2845 189.6968 190.7663 159.9066 107.7349 309.6853 132.3786 434.7889 81.2110 254.8958 341.8703 156.8091 136.4713 121.5008 275.5385 119.0101 101.3765 127.8903 165.3609 165.1183 91.9186 115.0202 229.5104 200.9214 211.8401 272.8210 299.5212 211.4308 194.0477 111.4944 114.6249 156.5235 205.0415 145.1480 34.3587 168.9138 123.7645 143.8415 172.8713 184.9177 165.6305 ornithine 27491 15942 19279 17871 17634 12063 14003 23555 10318 13483 10849 14489 20416 18327 15413 15179 17740 27467 11687 20418 31024 24372 42601 20832 15680 24434 23762 16937 29247 18558 23154 18175 28445 29699 29561 29477 16360 37215 27464 24550 23380 29640 25683 23333 27603 25528 15782 21459 22360 19016 13306 29037 22042 23416 24325 18447 17409 17469 25215 8002 26195 18252 22207 14590 23081 25808 20001 33164 28615 28898 15681 27146 29361 11595 26022 23282 21347 32889 19624 12654 20822 26784 50801 28349 20153 28014 30890 35810 16967 19474 18378 17948 35963 39961 36517 33974 24048 maltose 187 132 170 192 197 402 149 178 148 134 222 92 171 180 131 84 241 152 186 245 207 207 170 305 152 249 126 201 723 228 215 147 277 401 450 234 161 190 268 100 248 264 264 174 264 208 316 137 266 74 232 222 251 248 277 515 195 160 631 217 168 1192 289 124 243 113 214 568 478 479 199 207 210 263 203 232 392 566 274 264 188 290 5153 417 647 172 193 314 262 187 195 196 462 300 298 218 464 isothreonic acid 733 983 805 992 1056 937 1058 612 964 1043 988 903 978 646 902 1140 667 1001 1204 405 522 416 438 340 474 476 407 408 443 469 518 434 438 450 393 346 460 399 511 446 545 406 471 452 423 398 344 541 1245 710 1463 830 1406 1130 1009 592 788 1048 1250 1151 859 885 1249 693 906 804 386 784 714 422 759 444 510 476 587 422 660 947 410 782 566 365 481 1057 717 868 495 410 406 451 625 354 466 596 471 439 519 fucose 564 646 745 645 649 674 736 503 621 559 616 684 590 501 658 743 771 1013 633 841 792 634 608 794 572 628 812 959 756 752 1142 599 574 526 502 497 680 517 842 421 518 747 649 894 841 603 661 535 1022 453 850 651 770 856 815 673 821 643 553 1380 597 1007 661 1342 492 750 931 732 668 840 805 706 751 826 770 757 882 874 765 700 785 1143 1000 528 776 946 771 637 737 829 694 525 574 464 650 601 768 elaidic acid 6102 9920 6684 12257 3999 9641 5071 6595 11862 5335 7251 19736 10040 8335 6342 8110 8087 9219 13697 7167 9971 16350 18845 1317 11777 7714 18330 6289 8083 9097 4190 4569 5237 5133 8656 10388 7077 3717 6605 17937 13868 11076 6042 7407 14951 14081 12073 11400 11820 7699 15529 8450 12135 6023 17513 6651 5867 20815 10150 13440 13219 8618 11215 5874 5690 12322 10352 15820 13617 11606 34884 4936 3521 8122 4173 9242 12020 6393 17993 20463 13180 7186 7461 6862 10500 18649 3675 8880 19094 3766 5555 12576 4545 12272 14138 5386 4783 butane-2,3-diol NIST 327 366 224 352 178 401 223 623 338 197 255 321 269 196 317 184 170 377 398 290 380 577 226 6481 687 666 383 721 394 318 517 599 8492 517 336 400 298 480 432 602 505 459 1751 620 401 341 426 670 330 333 208 317 243 395 250 391 338 258 431 351 265 284 353 325 212 428 697 1187 300 2583 355 547 2722 385 620 685 889 55901 536 623 739 563 5079 388 337 723 1094 498 486 273 1574 400 267 367 511 661 791 2,4-diaminobutyric acid 716 1645 1345 2515 1444 1071 1557 1164 1206 573 1094 911 2196 849 1315 1002 1480 1661 1411 2570 363 729 560 699 666 898 880 824 1027 1027 699 1437 496 653 305 431 1663 576 900 323 666 1683 489 349 840 285 570 1036 1126 448 1379 1400 1383 1416 1029 3265 1150 1045 1371 1211 1157 1729 903 1861 721 2323 864 420 679 477 718 437 1004 647 1456 1153 1287 1100 1042 1036 1551 599 3953 1587 907 727 1207 1100 1186 1151 1566 779 615 549 242 485 936 2,3-dihydroxypyridine 105 449 273 482 138 287 270 280 301 86 206 286 355 157 281 129 422 243 133 403 36 88 174 34 186 104 129 215 154 92 236 272 130 115 105 158 238 168 100 102 235 240 137 196 166 171 177 227 492 356 1061 284 375 256 143 387 356 337 242 306 158 331 202 475 210 366 438 71 61 33 95 149 222 151 182 182 180 132 268 126 144 264 378 129 133 251 123 197 214 185 174 162 128 167 77 58 177 2,3-dihydroxybutanoic acid NIST 189 156 133 120 164 292 133 84 162 171 145 148 176 209 93 223 140 203 193 146 123 65 107 165 141 138 166 175 79 153 121 181 190 160 138 88 136 115 115 92 70 156 188 149 142 119 41 190 116 197 171 169 117 187 278 114 232 100 182 262 163 110 149 157 210 76 243 177 144 127 87 89 102 221 124 153 179 114 227 127 208 288 157 181 168 85 63 156 119 226 174 286 153 95 88 123 84 1,5-anhydroglucitol 33127 33999 27557 22083 32791 23836 50603 23282 47795 47567 21720 24141 43413 61489 34910 39973 33950 33750 33917 35891 41773 39840 45623 31522 27811 32248 31767 39863 30667 37405 47132 53666 31531 25573 41565 20439 18914 40854 34556 26544 35695 22662 19721 38876 30168 25130 34754 42538 28008 21229 38888 77465 42084 32884 34422 37439 44177 39759 38176 41426 34103 35965 40269 66603 30986 36661 43147 22689 24352 33778 29131 27359 41176 44849 27797 30559 38386 37082 49493 32711 22075 24481 29687 54499 38576 29142 42447 28045 35413 44999 38932 28853 33956 32861 39202 29539 37618 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type 1,5-anhydroglucitol 217 633969 Fiehn 64960 MPCAJMNYNOGXPB-SLPGGIOYSA-N C07326 17 BinBase 1-monoolein 129 952623 Fiehn 5283468 0 7508 BinBase 1-monopalmitin 129 901749 Fiehn 14900 QHZLMUACJMDIAE-UHFFFAOYSA-N C01885 2070 BinBase 1-monostearin 129 959214 Fiehn 24699 VBICKXHEKHSIBG-UHFFFAOYSA-N D01947 648 BinBase 2,3-dihydroxybutanoic acid NIST 292 384796 Fiehn 250402 0 31743 BinBase 2,3-dihydroxypyridine 240 373895 Fiehn 28115 0 18043 BinBase 2,4-diaminobutyric acid minor1 100 441621 Fiehn 134490 OGNSCSPNOLGXSM-VKHMYHEASA-N C03283 4953 BinBase 2-deoxytetronic acid 189 433456 Fiehn 150929 0 1208 BinBase 2-hydroxybutanoic acid 131 259536 Fiehn 11266 C05984 49389 BinBase 2-hydroxyglutaric acid 247 506306 Fiehn 43 HWXBTNAVRSUOJR-UHFFFAOYSA-N C02630 2000 BinBase 2-hydroxyvaleric acid 131 309587 Fiehn 98009 JRHWHSJDIILJAT-UHFFFAOYSA-N 25922 BinBase 2-ketoisocaproic acid 89 310761 Fiehn 70 C00233 208 BinBase 3-aminoisobutyric acid 102 309837 Fiehn 64956 C05145 10827 BinBase 3-hydroxybutyric acid 191 278829 Fiehn 441 WHBMMWSBFZVSSR-GSVOUGTGSA-N C01089 46 BinBase 3-phosphoglycerate 227 610734 Fiehn 724 OSJPPGNTCRNQQC-UHFFFAOYSA-N C00597 1667 BinBase aconitic acid 229 586815 Fiehn 643757 GTZCVFVGUGFEME-IWQZZHSRSA-N C00417 29 BinBase adenosine-5-monophosphate 169 1038688 Fiehn 6083 UDMBCSSLTHHNCD-KQYNXXCUSA-N C00020 1726 BinBase alanine 116 243971 Fiehn 5950 QNAYBMKLOCPYGJ-REOHCLBHSA-N C00041 34178 BinBase alloxanoic acid NIST 331 785329 Fiehn 94146 0 33996 BinBase alpha-ketoglutarate 198 507392 Fiehn 51 KPGXRSRHYNQIFN-UHFFFAOYSA-N C00026 294 BinBase aminomalonate 218 455754 Fiehn 100714 JINBYESILADKFW-UHFFFAOYSA-N C00872 413 BinBase arachidonic acid 91 837115 Fiehn 444899 C00219 64589 BinBase asparagine 188 553078 Fiehn 6267 DCXYFEDJOCDNAF-REOHCLBHSA-N C00152 146 BinBase aspartic acid 232 480387 Fiehn 5960 CKLJMWTZIZZHCS-REOHCLBHSA-N C00049 79 BinBase azelaic acid 317 610651 Fiehn 2266 BDJRBEYXGGNYIS-UHFFFAOYSA-N C08261 16968 BinBase behenic acid 117 920648 Fiehn 8215 UKMSUNONTOPOIO-UHFFFAOYSA-N C08281 46315 BinBase benzoic acid 179 339067 Fiehn 243 WPYMKLBDIGXBTP-UHFFFAOYSA-N C00180 36 BinBase beta-alanine 248 435564 Fiehn 239 UCMIRNVEIXFBKS-UHFFFAOYSA-N C00099 148 BinBase beta-sitosterol 129 1128225 Fiehn 222284 C01753 3174 BinBase butane-2,3-diol NIST 117 205778 Fiehn 262 C03046 485 BinBase capric acid 229 451790 Fiehn 2969 GHVNFZFCNZKVNT-UHFFFAOYSA-N C01571 726 BinBase caprylic acid 201 343457 Fiehn 379 WWZKQHOCKIZLMA-UHFFFAOYSA-N C06423 6866 BinBase cholesterol 329 1078536 Fiehn 5997 C00187 19 BinBase citric acid 273 617342 Fiehn 311 KRKNYBCHXYNGOX-UHFFFAOYSA-N C00158 288 BinBase citrulline 157 621404 Fiehn 9750 C00327 1712 BinBase conduritol-beta-epoxide 318 675635 Fiehn 9989541 0 2670 BinBase creatinine 115 502599 Fiehn 588 C00791 31 BinBase cysteine 220 500158 Fiehn 5862 XUJNEKJLAYXESH-REOHCLBHSA-N C00097 65 BinBase cysteine-glycine 220 715335 Fiehn 439498 ZUKPVRWZDMRIEO-VKHMYHEASA-N C01419 2787 BinBase cystine 218 804619 Fiehn 595 LEVWYRKDKASIDU-UHFFFAOYSA-N C01420 94 BinBase dodecanol 243 507619 Fiehn 8193 LQZZUXJYWNFBMV-UHFFFAOYSA-N C02277 12092 BinBase erythritol 217 471922 Fiehn 222285 UNXHWFMMPAWVPI-ZXZARUISSA-N C00503 92 BinBase ethanolamine 174 343800 Fiehn 700 C00189 45341 BinBase fructose 307 641863 Fiehn 439709 C02336 50366 BinBase fucose 1 160 578299 Fiehn 439650 SHZGCJCMOBCMKK-FPRJBGLDSA-N C02095 3009 BinBase fumaric acid 245 390775 Fiehn 444972 VZCYOOQTPOCHFL-OWOJBTEDSA-N C00122 1718 BinBase gluconic acid 333 693148 Fiehn 6857417 RGHNJXZEOKUKBD-QTBDOELSSA-N C00800 7501 BinBase glucose 319 659798 Fiehn 64689 C00221 22 BinBase glutamic acid 246 529100 Fiehn 33032 C00025 28 BinBase glutamine 156 600315 Fiehn 5961 ZDXPYRJPNDTMRX-VKHMYHEASA-N C00064 18 BinBase glutaric acid 261 421260 Fiehn 743 JFCQEDHGNNZCLN-UHFFFAOYSA-N C00489 1727 BinBase glyceric acid 189 377495 Fiehn 439194 C00258 48 BinBase glycerol 205 344466 Fiehn 753 C00116 30 BinBase glycerol-3-galactoside 204 805227 Fiehn 16048618 C05401 1693 BinBase glycerol-alpha-phosphate 357 590747 Fiehn 754 C03189 1687 BinBase glycine 248 368707 Fiehn 750 DHMQDGOQFOQNFH-UHFFFAOYSA-N C00037 6 BinBase glycolic acid 177 227636 Fiehn 757 AEMRFAOFKBGASW-UHFFFAOYSA-N C00160 1971 BinBase heptadecanoic acid 117 751309 Fiehn 10465 KEMQGTRYUADPNZ-UHFFFAOYSA-N 727 BinBase hexitol 217 704741 Fiehn 6251 C00392 255 BinBase hexuronic acid 160 667373 Fiehn 152867 IAJILQKETJEXLJ-UHFFFAOYSA-N 4554 BinBase hippuric acid 206 636836 Fiehn 464 C01586 33211 BinBase histidine 154 663790 Fiehn 6274 C00135 150 BinBase hydroxycarbamate NIST 278 325948 Fiehn 16639161 DRAJWRKLRBNJRQ-UHFFFAOYSA-M 7010 BinBase hydroxylamine 146 253158 Fiehn 787 AVXURJPOCDRRFD-UHFFFAOYSA-N C00192 4211 BinBase hypoxanthine 265 619128 Fiehn 790 C00262 1663 BinBase indole-3-acetate 202 684929 Fiehn 802 C00954 69 BinBase indole-3-lactate 202 764586 Fiehn 92904 XGILAAMKEQUXLS-UHFFFAOYSA-N C02043 724 BinBase isocitric acid 245 617338 Fiehn 5318532 ODBLHEXUDAPZAU-ZAFYKAAXSA-N C00451 32122 BinBase isoheptadecanoic acid NIST 117 737927 Fiehn 164860 IIUXHTGBZYEGHI-UHFFFAOYSA-N 46259 BinBase isoleucine 158 359251 Fiehn 6306 AGPKZVBTJJNPAG-WHFBIAKZSA-N C00407 15 BinBase isothreonic acid 1 292 489385 Fiehn 5280363 PXGPLTODNUVGFL-YNNPMVKQSA-N C00639 1679 BinBase lactamide 232 265698 Fiehn 94220 SXQFCVDSOLSHOQ-UHFFFAOYSA-N 415 BinBase lactic acid 191 217657 Fiehn 612 JVTAAEKCZFNVCJ-UHFFFAOYSA-N C01432 80 BinBase lactulose 204 929908 Fiehn 3278275 C07064 6432 BinBase lauric acid 117 547906 Fiehn 3893 POULHZVOKOAJMA-UHFFFAOYSA-N C02679 49 BinBase leucine 158 345845 Fiehn 6106 ROHFNLRQFUQHCH-YFKPBYRVSA-N C00123 1794 BinBase levoglucosan 204 569637 Fiehn 2724705 0 3169 BinBase linoleic acid 150 777414 Fiehn 5280450 OYHQOLUKZRVURQ-HZJYTTRNSA-N C01595 165 BinBase lysine 156 663483 Fiehn 5962 KDXKERNSBIXSRK-YFKPBYRVSA-N C00047 12 BinBase lyxitol 217 573587 Fiehn 439255 HEBKCHPVOIAQTA-IMJSIDKUSA-N C00532 233 BinBase maleimide 154 245118 Fiehn 10935 C07272 1743 BinBase malic acid 233 463180 Fiehn 525 BJEPYKJPYRNKOW-UHFFFAOYSA-N C00711 1391 BinBase maltose 1 204 946601 Fiehn 439186 GUBGYTABKSRVRQ-PICCSMPSSA-N C00208 1979 BinBase mannitol 319 663215 Fiehn 6251 FBPFZTCFMRRESA-KVTDHHQDSA-N C00392 17883 BinBase mannose 205 645856 Fiehn 18950 C00159 70 BinBase methionine 176 483560 Fiehn 6137 FFEARJCKVFRZRR-BYPYZUCNSA-N C00073 45 BinBase methionine sulfoxide 128 637588 Fiehn 158980 QEFRNWWLZKMPFJ-YGVKFDHGSA-N C02989 1678 BinBase myo-inositol 305 730022 Fiehn 892 CDAISMWEOUEBRE-UHFFFAOYSA-N C00137 1741 BinBase myristic acid 117 634414 Fiehn 11005 TUNFSRHWOTWDNC-UHFFFAOYSA-N C06424 127 BinBase N-acetyl-5-hydroxytryptamine 93 846132 Fiehn 903 C00978 97624 BinBase n-acetylglutamate 158 477776 Fiehn 70914 RFMMMVDNIPUKGG-YFKPBYRVSA-N C00624 84199 BinBase N-acetylglycine NIST 174 356109 Fiehn 10972 0 97747 BinBase N-acetylornithine 174 697086 Fiehn 439232 C00437 4931 BinBase nicotinamide 179 469827 Fiehn 936 C00153 1749 BinBase nicotinic acid 180 353934 Fiehn 938 PVNIIMVLHYAWGP-UHFFFAOYSA-N C00253 4939 BinBase N-methylalanine 130 286855 Fiehn 5288725 C02721 35 BinBase octadecanol 327 755409 Fiehn 8221 GLDOVTGHNKAZLK-UHFFFAOYSA-N 997 BinBase oleic acid 339 779120 Fiehn 445639 C00712 43 BinBase ornithine 4tms 142 619548 Fiehn 6262 AHLPHDHHMVZTML-BYPYZUCNSA-N C00077 1964 BinBase oxalic acid 190 260513 Fiehn 971 MUBZPKHOEPUJKR-UHFFFAOYSA-N C00209 4923 BinBase oxoproline 156 485935 Fiehn 7405 C01879 10 BinBase palmitic acid 313 713809 Fiehn 985 IPCSVZSSVZVIGE-UHFFFAOYSA-N C00249 11 BinBase palmitoleic acid 117 706508 Fiehn 445638 SECPZKHBENQXJG-FPLPWBNLSA-N C08362 96 BinBase parabanic acid NIST 100 464991 Fiehn 67126 ZFLIKDUSUDBGCD-UHFFFAOYSA-N C00802 4944 BinBase p-cresol 165 280360 Fiehn 2879 C01468 16321 BinBase pelargonic acid 117 399229 Fiehn 8158 FBUKVWPVBMHYJY-UHFFFAOYSA-N C01601 50 BinBase phenylalanine 218 537804 Fiehn 6140 COLNVLDHVKWLRT-QMMMGPOBSA-N C00079 33 BinBase phenylethylamine 174 510327 Fiehn 1001 BHHGXPLMPWCGHP-UHFFFAOYSA-N C05332 2005 BinBase phosphate 314 345365 Fiehn 1004 C00009 4 BinBase phosphoethanolamine 299 604335 Fiehn 1015 C00346 41988 BinBase pipecolinic acid 156 404121 Fiehn 849 HXEACLLIILLPRG-RXMQYKEDSA-N 2448 BinBase piperidone 156 275603 Fiehn 12665 0 34023 BinBase proline 142 364716 Fiehn 145742 ONIBWKKTOPOVIA-BYPYZUCNSA-N C00148 8 BinBase pseudo uridine 217 813899 Fiehn 15047 C02067 1688 BinBase pyrophosphate 110 327517 Fiehn 1023 C00013 88181 BinBase pyruvic acid 174 213805 Fiehn 1060 C00022 5864 BinBase quinic acid 345 634900 Fiehn 6508 C00296 4523 BinBase ribitol 217 575497 Fiehn HEBKCHPVOIAQTA-ZXFHETKHSA-N C00474 7362 BinBase ribonic acid 292 599680 Fiehn 5460677 C01685 1683 BinBase ribose 217 553135 Fiehn 5779 HMFHBZSHGGEWLO-SOOFDHNKSA-N C00121 1662 BinBase serine 218 395020 Fiehn 5951 MTCFGRXMJLQNBG-REOHCLBHSA-N C00065 25 BinBase shikimic acid 204 611100 Fiehn 8742 JXOHGGNKMLTUBP-HSUXUTPPSA-N C00493 286 BinBase sorbitol 217 667922 Fiehn 5780 FBPFZTCFMRRESA-JGWLITMVSA-N C00794 162 BinBase squalene 95 976237 Fiehn 5280370 C00751 23042 BinBase stearic acid 117 787622 Fiehn 5281 C01530 13 BinBase succinic acid 247 370608 Fiehn 1110 KDYFGRWQOYBRFD-UHFFFAOYSA-N C00042 161 BinBase sucrose 271 912704 Fiehn 5988 C00089 16661 BinBase taurine 326 556690 Fiehn 1123 XOAAWQZATWQOTB-UHFFFAOYSA-N C00245 411 BinBase threitol 217 467595 Fiehn 169019 UNXHWFMMPAWVPI-QWWZWVQMSA-N C16884 770 BinBase threonic acid 292 497572 Fiehn 151152 JPIJQSOTBSSVTP-STHAYSLISA-N C01620 172 BinBase threonine 218 409568 Fiehn 6288 AYFVYJQAPQTCCC-GBXIJSLDSA-N C00188 26 BinBase tocopherol alpha- 237 1067809 Fiehn 638015 NCYCYZXNIZJOKI-OVSJKPMPSA-N C00376 100 BinBase tocopherol gamma- 223 1026121 Fiehn 92729 C02483 4545 BinBase trans-4-hydroxyproline 140 484934 Fiehn 825 PMMYEEVYMWASQN-DMTCNVIQSA-N C01157 97 BinBase tryptophan 202 780482 Fiehn 6305 QIVBCDIJIAJPQS-VIFPVBQESA-N C00078 14 BinBase tyrosine 218 671252 Fiehn 6057 OUYCCCASQSFEME-QMMMGPOBSA-N C00082 16 BinBase urea 189 328888 Fiehn 1176 C00086 441 BinBase uric acid 441 730691 Fiehn 1175 LEHOTFFKMJEONL-UHFFFAOYSA-N C00366 23 BinBase uridine 224 856709 Fiehn 6029 DRTQHJPVMGBUCF-XVFCMESISA-N C00299 4705 BinBase valine 144 313502 Fiehn 6287 C00183 3 BinBase xylitol 217 567437 Fiehn 6912 HEBKCHPVOIAQTA-NGQZWQHPSA-N C00379 5857 BinBase xylose 307 546699 Fiehn 135191 SRBFZHDQGSBBOR-IOVATXLUSA-N C00181 231 BinBase xylulose NIST 173 553450 Fiehn 22253 C00312 31632 BinBase ornithine 142 619548 6262 C00077 maltose 204 946601 439186 C00208 isothreonic acid 292 489385 5280363 C00639 fucose 160 578299 439650 C02095 elaidic acid 339 779120 445639 C00712 2,4-diaminobutyric acid 100 441621 134490 C03283 METABOLITES_END #END