#METABOLOMICS WORKBENCH michaelsa93_20160630_105931_mwtab.txt DATATRACK_ID:657 VERSION 1 CREATED_ON June 30, 2016, 4:35 pm #PROJECT PR:PROJECT_TITLE Metabolic profiling during ex vivo machine perfusion of the human liver PR:PROJECT_SUMMARY As donor organ shortages persist, functional machine perfusion is under PR:PROJECT_SUMMARY investigation to improve preservation of the donor liver. The transplantation of PR:PROJECT_SUMMARY donation after circulatory death (DCD) livers is limited by poor outcomes, but PR:PROJECT_SUMMARY its application may be expanded by ex vivo repair and assessment of the organ PR:PROJECT_SUMMARY before transplantation. Here we employed subnormothermic (21 °C) machine PR:PROJECT_SUMMARY perfusion of discarded human livers combined with metabolomics to gain insight PR:PROJECT_SUMMARY into metabolic recovery during machine perfusion. Improvements in energetic PR:PROJECT_SUMMARY cofactors and redox shifts were observed, as well as reversal of PR:PROJECT_SUMMARY ischemia-induced alterations in selected pathways, including lactate metabolism PR:PROJECT_SUMMARY and increased TCA cycle intermediates. We next evaluated whether DCD livers with PR:PROJECT_SUMMARY steatotic and severe ischemic injury could be discriminated from PR:PROJECT_SUMMARY ‘transplantable’ DCD livers. Metabolomic profiling was able to cluster PR:PROJECT_SUMMARY livers with similar metabolic patterns based on the degree of injury. Moreover, PR:PROJECT_SUMMARY perfusion parameters combined with differences in metabolic factors suggest PR:PROJECT_SUMMARY variable mechanisms that result in poor energy recovery in injured livers. We PR:PROJECT_SUMMARY conclude that machine perfusion combined with metabolomics has significant PR:PROJECT_SUMMARY potential as a clinical instrument for the assessment of preserved livers. PR:INSTITUTE University of California, Davis PR:DEPARTMENT Genome and Biomedical Sciences Facility PR:LABORATORY WCMC Metabolomics Core PR:LAST_NAME Fiehn PR:FIRST_NAME Oliver PR:ADDRESS 1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis, PR:ADDRESS CA 95616 PR:EMAIL ofiehn@ucdavis.edu PR:PHONE (530) 754-8258 PR:FUNDING_SOURCE NIH U24DK097154 PR:DOI 10.1038/srep22415 #STUDY ST:STUDY_TITLE Metabolic profiling during ex vivo machine perfusion of the human liver ST:STUDY_SUMMARY As donor organ shortages persist, functional machine perfusion is under ST:STUDY_SUMMARY investigation to improve preservation of the donor liver. The transplantation of ST:STUDY_SUMMARY donation after circulatory death (DCD) livers is limited by poor outcomes, but ST:STUDY_SUMMARY its application may be expanded by ex vivo repair and assessment of the organ ST:STUDY_SUMMARY before transplantation. Here we employed subnormothermic (21 °C) machine ST:STUDY_SUMMARY perfusion of discarded human livers combined with metabolomics to gain insight ST:STUDY_SUMMARY into metabolic recovery during machine perfusion. Improvements in energetic ST:STUDY_SUMMARY cofactors and redox shifts were observed, as well as reversal of ST:STUDY_SUMMARY ischemia-induced alterations in selected pathways, including lactate metabolism ST:STUDY_SUMMARY and increased TCA cycle intermediates. We next evaluated whether DCD livers with ST:STUDY_SUMMARY steatotic and severe ischemic injury could be discriminated from ST:STUDY_SUMMARY ‘transplantable’ DCD livers. Metabolomic profiling was able to cluster ST:STUDY_SUMMARY livers with similar metabolic patterns based on the degree of injury. Moreover, ST:STUDY_SUMMARY perfusion parameters combined with differences in metabolic factors suggest ST:STUDY_SUMMARY variable mechanisms that result in poor energy recovery in injured livers. We ST:STUDY_SUMMARY conclude that machine perfusion combined with metabolomics has significant ST:STUDY_SUMMARY potential as a clinical instrument for the assessment of preserved livers. 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 Facility, 451 Health Sciences Drive, Davis, ST:ADDRESS CA 95616 ST:EMAIL ofiehn@ucdavis.edu ST:PHONE (530) 754-8258 ST:PUBLICATIONS doi:10.1038/srep22415 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS 8.A.1 140404ajlsa06_1 Treatment:nonwarm ischemic liver | Collection Time:- Replicate=1 SUBJECT_SAMPLE_FACTORS 8.A.2 140403ajlsa34_1 Treatment:nonwarm ischemic liver | Collection Time:- Replicate=2 SUBJECT_SAMPLE_FACTORS 8.A.3 140404ajlsa07_1 Treatment:nonwarm ischemic liver | Collection Time:- Replicate=3 SUBJECT_SAMPLE_FACTORS 8.B.1 140404ajlsa01_1 Treatment:nonwarm ischemic liver | Collection Time:1 Hr Replicate=1 SUBJECT_SAMPLE_FACTORS 8.B.2 140403ajlsa40_1 Treatment:nonwarm ischemic liver | Collection Time:1 Hr Replicate=2 SUBJECT_SAMPLE_FACTORS 8.B.3 140404ajlsa42_1 Treatment:nonwarm ischemic liver | Collection Time:1 Hr Replicate=3 SUBJECT_SAMPLE_FACTORS 8.C.1 140404ajlsa27_1 Treatment:nonwarm ischemic liver | Collection Time:2 Hr Replicate=1 SUBJECT_SAMPLE_FACTORS 8.C.2 140404ajlsa35_1 Treatment:nonwarm ischemic liver | Collection Time:2 Hr Replicate=2 SUBJECT_SAMPLE_FACTORS 8.C.3 140403ajlsa41_1 Treatment:nonwarm ischemic liver | Collection Time:2 Hr Replicate=3 SUBJECT_SAMPLE_FACTORS 8.D.1. 140404ajlsa03_1 Treatment:nonwarm ischemic liver | Collection Time:3 Hr Replicate=1 SUBJECT_SAMPLE_FACTORS 8.D.2 140403ajlsa09_1 Treatment:nonwarm ischemic liver | Collection Time:3 Hr Replicate=2 SUBJECT_SAMPLE_FACTORS 8.D.3 140404ajlsa40_1 Treatment:nonwarm ischemic liver | Collection Time:3 Hr Replicate=3 SUBJECT_SAMPLE_FACTORS 25.A.1 140403ajlsa47_1 Treatment:warm ischemic liver | Collection Time:- Replicate=1 SUBJECT_SAMPLE_FACTORS 25.A.2 140404ajlsa05_1 Treatment:warm ischemic liver | Collection Time:- Replicate=2 SUBJECT_SAMPLE_FACTORS 25.A.3 140403ajlsa35_1 Treatment:warm ischemic liver | Collection Time:- Replicate=3 SUBJECT_SAMPLE_FACTORS 25.B.1 140403ajlsa25_1 Treatment:warm ischemic liver | Collection Time:1 Hr Replicate=1 SUBJECT_SAMPLE_FACTORS 25.B.2 140403ajlsa49_1 Treatment:warm ischemic liver | Collection Time:1 Hr Replicate=2 SUBJECT_SAMPLE_FACTORS 25.B.3 140403ajlsa04_1 Treatment:warm ischemic liver | Collection Time:1 Hr Replicate=3 SUBJECT_SAMPLE_FACTORS 25.C.1 140403ajlsa21_1 Treatment:warm ischemic liver | Collection Time:2 Hr Replicate=1 SUBJECT_SAMPLE_FACTORS 25.C.2 140404ajlsa11_1 Treatment:warm ischemic liver | Collection Time:2 Hr Replicate=2 SUBJECT_SAMPLE_FACTORS 25.C.3 140403ajlsa22_1 Treatment:warm ischemic liver | Collection Time:2 Hr Replicate=3 SUBJECT_SAMPLE_FACTORS 25.D.1 140403ajlsa24_1 Treatment:warm ischemic liver | Collection Time:3 Hr Replicate=1 SUBJECT_SAMPLE_FACTORS 25.D.2 140404ajlsa13_1 Treatment:warm ischemic liver | Collection Time:3 Hr Replicate=2 SUBJECT_SAMPLE_FACTORS 25.D.3 140403ajlsa06_1 Treatment:warm ischemic liver | Collection Time:3 Hr Replicate=3 SUBJECT_SAMPLE_FACTORS 27.A.1 140404ajlsa02_1 Treatment:nonwarm ischemic liver | Collection Time:- Replicate=1 SUBJECT_SAMPLE_FACTORS 27.A.2 140404ajlsa04_1 Treatment:nonwarm ischemic liver | Collection Time:- Replicate=2 SUBJECT_SAMPLE_FACTORS 27.A.3 140403ajlsa13_1 Treatment:nonwarm ischemic liver | Collection Time:- Replicate=3 SUBJECT_SAMPLE_FACTORS 27.B.1 140404ajlsa22_1 Treatment:nonwarm ischemic liver | Collection Time:1 Hr Replicate=1 SUBJECT_SAMPLE_FACTORS 27.B.2 140404ajlsa37_1 Treatment:nonwarm ischemic liver | Collection Time:1 Hr Replicate=2 SUBJECT_SAMPLE_FACTORS 27.B.3 140403ajlsa15_1 Treatment:nonwarm ischemic liver | Collection Time:1 Hr Replicate=3 SUBJECT_SAMPLE_FACTORS 27.C.1 140404ajlsa36_1 Treatment:nonwarm ischemic liver | Collection Time:2 Hr Replicate=1 SUBJECT_SAMPLE_FACTORS 27.C.2 140403ajlsa37_1 Treatment:nonwarm ischemic liver | Collection Time:2 Hr Replicate=2 SUBJECT_SAMPLE_FACTORS 27.C.3 140404ajlsa16_1 Treatment:nonwarm ischemic liver | Collection Time:2 Hr Replicate=3 SUBJECT_SAMPLE_FACTORS 27.D.1 140404ajlsa34_1 Treatment:nonwarm ischemic liver | Collection Time:3 Hr Replicate=1 SUBJECT_SAMPLE_FACTORS 27.D.2 140403ajlsa03_1 Treatment:nonwarm ischemic liver | Collection Time:3 Hr Replicate=2 SUBJECT_SAMPLE_FACTORS 27.D.3 140404ajlsa25_1 Treatment:nonwarm ischemic liver | Collection Time:3 Hr Replicate=3 SUBJECT_SAMPLE_FACTORS 28.A.1 140404ajlsa45_1 Treatment:warm ischemic liver | Collection Time:- Replicate=1 SUBJECT_SAMPLE_FACTORS 28.A.2 140404ajlsa41_1 Treatment:warm ischemic liver | Collection Time:- Replicate=2 SUBJECT_SAMPLE_FACTORS 28.A.3 140403ajlsa11_1 Treatment:warm ischemic liver | Collection Time:- Replicate=3 SUBJECT_SAMPLE_FACTORS 28.B.1 140403ajlsa45_1 Treatment:warm ischemic liver | Collection Time:1 Hr Replicate=1 SUBJECT_SAMPLE_FACTORS 28.B.2 140403ajlsa05_1 Treatment:warm ischemic liver | Collection Time:1 Hr Replicate=2 SUBJECT_SAMPLE_FACTORS 28.B.3 140403ajlsa14_1 Treatment:warm ischemic liver | Collection Time:1 Hr Replicate=3 SUBJECT_SAMPLE_FACTORS 28.C.1 140404ajlsa30_1 Treatment:warm ischemic liver | Collection Time:2 Hr Replicate=1 SUBJECT_SAMPLE_FACTORS 28.C.2 140404ajlsa08_1 Treatment:warm ischemic liver | Collection Time:2 Hr Replicate=2 SUBJECT_SAMPLE_FACTORS 28.C.3 140404ajlsa29_1 Treatment:warm ischemic liver | Collection Time:2 Hr Replicate=3 SUBJECT_SAMPLE_FACTORS 28.D.1+_13 140512actsa07_1 Treatment:nonwarm ischemic liver | Collection Time:3 Hr Replicate=1 SUBJECT_SAMPLE_FACTORS 28.D.2 +_14 140512actsa18_1 Treatment:nonwarm ischemic liver | Collection Time:3 Hr Replicate=2 SUBJECT_SAMPLE_FACTORS 28.D.3 *_15 140512actsa17_1 Treatment:nonwarm ischemic liver | Collection Time:3 Hr Replicate=3 SUBJECT_SAMPLE_FACTORS 34.A.1 +_01 140512actsa03_1 Treatment:warm ischemic liver | Collection Time:- Replicate=1 SUBJECT_SAMPLE_FACTORS 34.A.2 +_02 140512actsa19_1 Treatment:warm ischemic liver | Collection Time:- Replicate=2 SUBJECT_SAMPLE_FACTORS 34.A.3 *_03 140512actsa01_1 Treatment:warm ischemic liver | Collection Time:- Replicate=3 SUBJECT_SAMPLE_FACTORS 34.B.1 +_04 140512actsa13_1 Treatment:warm ischemic liver | Collection Time:1 Hr Replicate=1 SUBJECT_SAMPLE_FACTORS 34.B.2 +_05 140512actsa06_1 Treatment:warm ischemic liver | Collection Time:1 Hr Replicate=2 SUBJECT_SAMPLE_FACTORS 34.B.3 *_06 140512actsa16_1 Treatment:warm ischemic liver | Collection Time:1 Hr Replicate=3 SUBJECT_SAMPLE_FACTORS 34.C.1 *_07 140512actsa11_1 Treatment:warm ischemic liver | Collection Time:2 Hr Replicate=1 SUBJECT_SAMPLE_FACTORS 34.C.2 *_08 140512actsa15_1 Treatment:warm ischemic liver | Collection Time:2 Hr Replicate=2 SUBJECT_SAMPLE_FACTORS 34.C.3 *_09 140512actsa05_1 Treatment:warm ischemic liver | Collection Time:2 Hr Replicate=3 SUBJECT_SAMPLE_FACTORS 34.D.1 *_10 140512actsa20_1 Treatment:warm ischemic liver | Collection Time:3 Hr Replicate=1 SUBJECT_SAMPLE_FACTORS 34.D.2 *_11 140512actsa02_1 Treatment:warm ischemic liver | Collection Time:3 Hr Replicate=2 SUBJECT_SAMPLE_FACTORS 34.D.3 *_12 140512actsa09_1 Treatment:warm ischemic liver | Collection Time:3 Hr Replicate=3 SUBJECT_SAMPLE_FACTORS 35.A.1 140404ajlsa09_1 Treatment:warm ischemic liver | Collection Time:- Replicate=1 SUBJECT_SAMPLE_FACTORS 35.A.2 140404ajlsa12_1 Treatment:warm ischemic liver | Collection Time:- Replicate=2 SUBJECT_SAMPLE_FACTORS 35.A.3 140404ajlsa32_1 Treatment:warm ischemic liver | Collection Time:- Replicate=3 SUBJECT_SAMPLE_FACTORS 35.B.1 140403ajlsa36_1 Treatment:warm ischemic liver | Collection Time:1 Hr Replicate=1 SUBJECT_SAMPLE_FACTORS 35.B.2 140403ajlsa17_1 Treatment:warm ischemic liver | Collection Time:1 Hr Replicate=2 SUBJECT_SAMPLE_FACTORS 35.B.3 140404ajlsa39_1 Treatment:warm ischemic liver | Collection Time:1 Hr Replicate=3 SUBJECT_SAMPLE_FACTORS 35.C.1 140403ajlsa20_1 Treatment:warm ischemic liver | Collection Time:2 Hr Replicate=1 SUBJECT_SAMPLE_FACTORS 35.C.2 140404ajlsa24_1 Treatment:warm ischemic liver | Collection Time:2 Hr Replicate=2 SUBJECT_SAMPLE_FACTORS 35.C.3 140404ajlsa43_1 Treatment:warm ischemic liver | Collection Time:2 Hr Replicate=3 SUBJECT_SAMPLE_FACTORS 35.D.1 140403ajlsa18_1 Treatment:warm ischemic liver | Collection Time:3 Hr Replicate=1 SUBJECT_SAMPLE_FACTORS 35.D.2 140403ajlsa26_1 Treatment:warm ischemic liver | Collection Time:3 Hr Replicate=2 SUBJECT_SAMPLE_FACTORS 35.D.3 140403ajlsa42_1 Treatment:warm ischemic liver | Collection Time:3 Hr Replicate=3 SUBJECT_SAMPLE_FACTORS 30.A.1 140403ajlsa27_1 Treatment:steatotic liver | Collection Time:- Replicate=1 SUBJECT_SAMPLE_FACTORS 30.A.2 140404ajlsa10_1 Treatment:steatotic liver | Collection Time:- Replicate=2 SUBJECT_SAMPLE_FACTORS 30.A.3 140403ajlsa33_1 Treatment:steatotic liver | Collection Time:- Replicate=3 SUBJECT_SAMPLE_FACTORS 30.B.1 140404ajlsa23_1 Treatment:steatotic liver | Collection Time:1 Hr Replicate=1 SUBJECT_SAMPLE_FACTORS 30.B.2 140403ajlsa01_1 Treatment:steatotic liver | Collection Time:1 Hr Replicate=2 SUBJECT_SAMPLE_FACTORS 30.B.3 140404ajlsa33_1 Treatment:steatotic liver | Collection Time:1 Hr Replicate=3 SUBJECT_SAMPLE_FACTORS 30.C.1 140404ajlsa14_1 Treatment:steatotic liver | Collection Time:2 Hr Replicate=1 SUBJECT_SAMPLE_FACTORS 30.C.2 140403ajlsa16_1 Treatment:steatotic liver | Collection Time:2 Hr Replicate=2 SUBJECT_SAMPLE_FACTORS 30.C.3 140403ajlsa31_1 Treatment:steatotic liver | Collection Time:2 Hr Replicate=3 SUBJECT_SAMPLE_FACTORS 30.D.1. 140403ajlsa50_1 Treatment:steatotic liver | Collection Time:3 Hr Replicate=1 SUBJECT_SAMPLE_FACTORS 30.D.2 140403ajlsa08_1 Treatment:steatotic liver | Collection Time:3 Hr Replicate=2 SUBJECT_SAMPLE_FACTORS 30.D.3 140404ajlsa20_1 Treatment:steatotic liver | Collection Time:3 Hr Replicate=3 SUBJECT_SAMPLE_FACTORS 30.X.1 140404ajlsa19_1 Treatment:steatotic liver | Collection Time:- Replicate=1 SUBJECT_SAMPLE_FACTORS 30.X.2 140404ajlsa26_1 Treatment:steatotic liver | Collection Time:- Replicate=2 SUBJECT_SAMPLE_FACTORS 30.X.3 140403ajlsa44_1 Treatment:steatotic liver | Collection Time:- Replicate=3 SUBJECT_SAMPLE_FACTORS R.A.1 140403ajlsa12_1 Treatment:fresh liver | Collection Time:1 Hr Replicate=1 SUBJECT_SAMPLE_FACTORS R.A.2. 140404ajlsa44_1 Treatment:fresh liver | Collection Time:1 Hr Replicate=2 SUBJECT_SAMPLE_FACTORS R.A.3 140404ajlsa17_1 Treatment:fresh liver | Collection Time:1 Hr Replicate=3 SUBJECT_SAMPLE_FACTORS R.B.1 140404ajlsa28_1 Treatment:fresh liver | Collection Time:2 Hr Replicate=1 SUBJECT_SAMPLE_FACTORS R.B.2 140404ajlsa15_1 Treatment:fresh liver | Collection Time:2 Hr Replicate=2 SUBJECT_SAMPLE_FACTORS R.B.3 140403ajlsa19_1 Treatment:fresh liver | Collection Time:2 Hr Replicate=3 SUBJECT_SAMPLE_FACTORS R.C.1 140404ajlsa21_1 Treatment:fresh liver | Collection Time:3 Hr Replicate=1 SUBJECT_SAMPLE_FACTORS R.C.2 140403ajlsa30_1 Treatment:fresh liver | Collection Time:3 Hr Replicate=2 SUBJECT_SAMPLE_FACTORS R.C.3 140403ajlsa02_1 Treatment:fresh liver | Collection Time:3 Hr Replicate=3 #COLLECTION CO:COLLECTION_SUMMARY Liver biopsies were frozen in liquid nitrogen and then stored at -80. They were CO:COLLECTION_SUMMARY then pulverized and the crushed tissue from one biopsy was divided into three CO:COLLECTION_SUMMARY 0.6mL tubes, containing ±25-70mg. These are triplicates from each biopsy. CO:COLLECTION_SUMMARY Tissue was kept at cryo temperatures throughout. CO:COLLECTION_PROTOCOL_FILENAME StudyDesign_BoteBruinsma_02.11.14.pdf CO:SAMPLE_TYPE Tissue #TREATMENT TR:TREATMENT_SUMMARY 9 livers were run for metabolites at 4 timepoints (0,1,2,3), in triplicate. Warm TR:TREATMENT_SUMMARY ischemic livers (27, 8, 34) and non-warm ischemic livers (25, 28, 35) and fresh TR:TREATMENT_SUMMARY liver samples (R). Liver 30 was a steatotic liver, for which there were 4 TR:TREATMENT_SUMMARY timepoints. TR:TREATMENT_PROTOCOL_FILENAME StudyDesign_BoteBruinsma_02.11.14.pdf #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 1. Weigh 4 mg tissue sample ( muscle 20 mg) in to a 2.0 ml eppendorf tube. Add SP:SAMPLEPREP_SUMMARY 1.0 mL extraction solvent to the tissue sample and using GenoGrinder homogenize SP:SAMPLEPREP_SUMMARY samples for 45 seconds ensuring that sample resembles a powder. 2. Centrifuge SP:SAMPLEPREP_SUMMARY the samples at 2500 rpm. for 5 minutes. Aliquot 2 X 500µl supernatant, one for SP:SAMPLEPREP_SUMMARY analysis and one for a backup sample. Store backup aliquot in the -20°C SP:SAMPLEPREP_SUMMARY freezer. 3. Evaporate one 500µl aliquot of the sample in the Labconco Centrivap SP:SAMPLEPREP_SUMMARY cold trap concentrator to complete dryness 4. The dried aliquot is then SP:SAMPLEPREP_SUMMARY re-suspended with 500l 50% acetonitrile (degassed as given) (only for liver SP:SAMPLEPREP_SUMMARY and brain samples). 5. Centrifuge for 2 min at 14000 rcf using the centrifuge SP:SAMPLEPREP_SUMMARY Eppendorf 5415. 6. Remove supernatant to a new Eppendorff tube. 7. Evaporate the SP:SAMPLEPREP_SUMMARY supernatant to dryness in the the Labconco Centrivap cold trap concentrator. 8. SP:SAMPLEPREP_SUMMARY Submit to derivatization. SP:SAMPLEPREP_PROTOCOL_FILENAME SOP_Extraction_of_Liver_Tissue_Samples.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Leco Pegasus III GC CH:COLUMN_NAME Restek Corporation Rtx-5Sil MS CH:FLOW_RATE 1 ml/min CH:COLUMN_TEMPERATURE 50-330C CH:METHODS_FILENAME Data_Dictionary_Fiehn_laboratory_GCTOF_MS_primary_metabolism_10-15-2013_general.pdf CH:COLUMN_PRESSURE 7.7 PSI CH:INJECTION_TEMPERATURE 50 C ramped to 250 C by 12 C/s CH:SAMPLE_INJECTION 0.5 uL CH:OVEN_TEMPERATURE 50°C for 1 min, then ramped at 20°C/min to 330°C, 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:DETECTOR_TYPE TOF AN:SOFTWARE_VERSION ChromaTOF AN:DATA_FORMAT .peg, .txt, .cdf #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Leco Pegasus III GC TOF MS:INSTRUMENT_TYPE GC-TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:ION_SOURCE_TEMPERATURE 250 C MS:IONIZATION_ENERGY 70 eV MS:MASS_ACCURACY Nominal MS:SOURCE_TEMPERATURE 250 C MS:SCAN_RANGE_MOVERZ 85-500 Da MS:SCANNING_CYCLE 17 Hz MS:SCANNING_RANGE 85-500 Da MS:SKIMMER_VOLTAGE 1850 V #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS counts MS_METABOLITE_DATA_START Samples 140403ajlsa47_1 140404ajlsa05_1 140403ajlsa35_1 140403ajlsa25_1 140403ajlsa49_1 140403ajlsa04_1 140403ajlsa21_1 140404ajlsa11_1 140403ajlsa22_1 140403ajlsa24_1 140404ajlsa13_1 140403ajlsa06_1 140404ajlsa02_1 140404ajlsa04_1 140403ajlsa13_1 140404ajlsa22_1 140404ajlsa37_1 140403ajlsa15_1 140404ajlsa36_1 140403ajlsa37_1 140404ajlsa16_1 140404ajlsa34_1 140403ajlsa03_1 140404ajlsa25_1 140404ajlsa45_1 140404ajlsa41_1 140403ajlsa11_1 140403ajlsa45_1 140403ajlsa05_1 140403ajlsa14_1 140404ajlsa30_1 140404ajlsa08_1 140404ajlsa29_1 140403ajlsa27_1 140404ajlsa10_1 140403ajlsa33_1 140404ajlsa23_1 140403ajlsa01_1 140404ajlsa33_1 140404ajlsa14_1 140403ajlsa16_1 140403ajlsa31_1 140403ajlsa50_1 140403ajlsa08_1 140404ajlsa20_1 140404ajlsa19_1 140404ajlsa26_1 140403ajlsa44_1 140404ajlsa09_1 140404ajlsa12_1 140404ajlsa32_1 140403ajlsa36_1 140403ajlsa17_1 140404ajlsa39_1 140403ajlsa20_1 140404ajlsa24_1 140404ajlsa43_1 140403ajlsa18_1 140403ajlsa26_1 140403ajlsa42_1 140404ajlsa06_1 140403ajlsa34_1 140404ajlsa07_1 140404ajlsa01_1 140403ajlsa40_1 140404ajlsa42_1 140404ajlsa27_1 140404ajlsa35_1 140403ajlsa41_1 140404ajlsa03_1 140403ajlsa09_1 140404ajlsa40_1 140403ajlsa12_1 140404ajlsa44_1 140404ajlsa17_1 140404ajlsa28_1 140404ajlsa15_1 140403ajlsa19_1 140404ajlsa21_1 140403ajlsa30_1 140403ajlsa02_1 140512actsa07_1 140512actsa18_1 140512actsa17_1 140512actsa03_1 140512actsa19_1 140512actsa01_1 140512actsa13_1 140512actsa06_1 140512actsa16_1 140512actsa11_1 140512actsa15_1 140512actsa05_1 140512actsa20_1 140512actsa02_1 140512actsa09_1 Factors Treatment:warm ischemic liver | Collection Time Point (Hour):- Treatment:warm ischemic liver | Collection Time Point (Hour):- Treatment:warm ischemic liver | Collection Time Point (Hour):- Treatment:warm ischemic liver | Collection Time Point (Hour):1 Treatment:warm ischemic liver | Collection Time Point (Hour):1 Treatment:warm ischemic liver | Collection Time Point (Hour):1 Treatment:warm ischemic liver | Collection Time Point (Hour):2 Treatment:warm ischemic liver | Collection Time Point (Hour):2 Treatment:warm ischemic liver | Collection Time Point (Hour):2 Treatment:warm ischemic liver | Collection Time Point (Hour):3 Treatment:warm ischemic liver | Collection Time Point (Hour):3 Treatment:warm ischemic liver | Collection Time Point (Hour):3 Treatment:nonwarm ischemic liver | Collection Time Point (Hour):- Treatment:nonwarm ischemic liver | Collection Time Point (Hour):- Treatment:nonwarm ischemic liver | Collection Time Point (Hour):- Treatment:nonwarm ischemic liver | Collection Time Point (Hour):1 Treatment:nonwarm ischemic liver | Collection Time Point (Hour):1 Treatment:nonwarm ischemic liver | Collection Time Point (Hour):1 Treatment:nonwarm ischemic liver | Collection Time Point (Hour):2 Treatment:nonwarm ischemic liver | Collection Time Point (Hour):2 Treatment:nonwarm ischemic liver | Collection Time Point (Hour):2 Treatment:nonwarm ischemic liver | Collection Time Point (Hour):3 Treatment:nonwarm ischemic liver | Collection Time Point (Hour):3 Treatment:nonwarm ischemic liver | Collection Time Point (Hour):3 Treatment:warm ischemic liver | Collection Time Point (Hour):- Treatment:warm ischemic liver | Collection Time Point (Hour):- Treatment:warm ischemic liver | Collection Time Point (Hour):- Treatment:warm ischemic liver | Collection Time Point (Hour):1 Treatment:warm ischemic liver | Collection Time Point (Hour):1 Treatment:warm ischemic liver | Collection Time Point (Hour):1 Treatment:warm ischemic liver | Collection Time Point (Hour):2 Treatment:warm ischemic liver | Collection Time Point (Hour):2 Treatment:warm ischemic liver | Collection Time Point (Hour):2 Treatment:steatotic liver | Collection Time Point (Hour):- Treatment:steatotic liver | Collection Time Point (Hour):- Treatment:steatotic liver | Collection Time Point (Hour):- Treatment:steatotic liver | Collection Time Point (Hour):1 Treatment:steatotic liver | Collection Time Point (Hour):1 Treatment:steatotic liver | Collection Time Point (Hour):1 Treatment:steatotic liver | Collection Time Point (Hour):2 Treatment:steatotic liver | Collection Time Point (Hour):2 Treatment:steatotic liver | Collection Time Point (Hour):2 Treatment:steatotic liver | Collection Time Point (Hour):3 Treatment:steatotic liver | Collection Time Point (Hour):3 Treatment:steatotic liver | Collection Time Point (Hour):3 Treatment:steatotic liver | Collection Time Point (Hour):- Treatment:steatotic liver | Collection Time Point (Hour):- Treatment:steatotic liver | Collection Time Point (Hour):- Treatment:warm ischemic liver | Collection Time Point (Hour):- Treatment:warm ischemic liver | Collection Time Point (Hour):- Treatment:warm ischemic liver | Collection Time Point (Hour):- Treatment:warm ischemic liver | Collection Time Point (Hour):1 Treatment:warm ischemic liver | Collection Time Point (Hour):1 Treatment:warm ischemic liver | Collection Time Point (Hour):1 Treatment:warm ischemic liver | Collection Time Point (Hour):2 Treatment:warm ischemic liver | Collection Time Point (Hour):2 Treatment:warm ischemic liver | Collection Time Point (Hour):2 Treatment:warm ischemic liver | Collection Time Point (Hour):3 Treatment:warm ischemic liver | Collection Time Point (Hour):3 Treatment:warm ischemic liver | Collection Time Point (Hour):3 Treatment:nonwarm ischemic liver | Collection Time Point (Hour):- Treatment:nonwarm ischemic liver | Collection Time Point (Hour):- Treatment:nonwarm ischemic liver | Collection Time Point (Hour):- Treatment:nonwarm ischemic liver | Collection Time Point (Hour):1 Treatment:nonwarm ischemic liver | Collection Time Point (Hour):1 Treatment:nonwarm ischemic liver | Collection Time Point (Hour):1 Treatment:nonwarm ischemic liver | Collection Time Point (Hour):2 Treatment:nonwarm ischemic liver | Collection Time Point (Hour):2 Treatment:nonwarm ischemic liver | Collection Time Point (Hour):2 Treatment:nonwarm ischemic liver | Collection Time Point (Hour):3 Treatment:nonwarm ischemic liver | Collection Time Point (Hour):3 Treatment:nonwarm ischemic liver | Collection Time Point (Hour):3 Treatment:fresh liver | Collection Time Point (Hour):1 Treatment:fresh liver | Collection Time Point (Hour):1 Treatment:fresh liver | Collection Time Point (Hour):1 Treatment:fresh liver | Collection Time Point (Hour):2 Treatment:fresh liver | Collection Time Point (Hour):2 Treatment:fresh liver | Collection Time Point (Hour):2 Treatment:fresh liver | Collection Time Point (Hour):3 Treatment:fresh liver | Collection Time Point (Hour):3 Treatment:fresh liver | Collection Time Point (Hour):3 Treatment:nonwarm ischemic liver | Collection Time Point (Hour):3 Treatment:nonwarm ischemic liver | Collection Time Point (Hour):3 Treatment:nonwarm ischemic liver | Collection Time Point (Hour):3 Treatment:warm ischemic liver | Collection Time Point (Hour):- Treatment:warm ischemic liver | Collection Time Point (Hour):- Treatment:warm ischemic liver | Collection Time Point (Hour):- Treatment:warm ischemic liver | Collection Time Point (Hour):1 Treatment:warm ischemic liver | Collection Time Point (Hour):1 Treatment:warm ischemic liver | Collection Time Point (Hour):1 Treatment:warm ischemic liver | Collection Time Point (Hour):2 Treatment:warm ischemic liver | Collection Time Point (Hour):2 Treatment:warm ischemic liver | Collection Time Point (Hour):2 Treatment:warm ischemic liver | Collection Time Point (Hour):3 Treatment:warm ischemic liver | Collection Time Point (Hour):3 Treatment:warm ischemic liver | Collection Time Point (Hour):3 xylulose NIST 174 175 148 100 119 121 151 174 113 143 168 93 364 328 244 495 315 469 369 442 719 280 470 426 61 173 141 117 82 89 134 126 68 242 175 230 203 233 184 149 210 112 235 175 138 98 54 70 127 158 159 116 147 121 91 92 126 52 127 153 190 275 269 287 147 212 82 133 239 200 19 210 126 123 113 115 124 161 211 88 199 59 60 104 76 139 77 56 115 83 33 90 113 127 79 89 xylitol 1329 1210 1271 174 166 113 217 178 147 162 136 216 8274 8306 6920 1984 1890 2050 952 1076 1504 499 791 677 2234 2268 1962 104 120 118 89 123 51 2081 2301 2018 619 519 369 331 352 250 484 539 282 655 481 500 1241 1318 1154 320 228 279 201 149 140 197 188 231 5177 4832 4768 488 750 411 175 322 284 303 423 270 1983 1363 1687 1175 1340 946 6286 5975 5856 209 60 78 1118 1125 1371 124 144 94 109 130 54 494 468 529 xanthosine 114 177 136 131 173 163 162 179 153 183 111 98 341 333 259 227 255 248 260 227 282 232 246 216 200 259 150 352 243 193 181 289 107 192 174 257 272 277 247 152 208 275 201 203 181 102 84 44 145 136 79 120 181 227 124 86 128 77 110 87 188 204 134 269 252 246 165 193 218 207 145 151 257 301 349 207 216 184 350 327 358 110 54 125 76 126 129 98 42 72 37 76 60 117 173 133 xanthine 1898 2038 1774 1264 2437 2447 2443 3550 1279 1670 3980 3378 13122 12665 7813 3510 3379 3007 3148 3244 2961 3349 2972 3498 3217 3285 2171 2858 3045 2682 3603 3421 3194 3231 3080 3240 2604 2845 2619 1960 3454 2988 2968 3160 2433 1009 751 583 3167 2952 2653 2121 1873 1940 3092 3143 2805 2825 1803 2390 4426 4040 3984 4916 4394 3974 5231 5924 4461 6115 5396 5684 4101 5167 5214 2649 2604 2192 3040 2825 2849 2563 2780 2891 3149 3298 3973 1644 1701 1718 2341 2271 2075 4524 4788 4028 valine 15153 17096 19466 25915 28145 29185 36663 30734 35479 38714 38387 35710 36249 40796 30003 59437 67614 82474 76391 78611 81988 57118 56806 61517 21146 29555 20278 27481 28178 25036 25974 21197 24970 19548 20300 14997 48182 44010 35880 38169 32058 31453 30805 28479 35721 6402 4250 3734 22663 13865 17160 36296 36178 35389 31405 37282 30876 36467 41227 45206 23353 21344 24373 38479 37070 64855 39680 33479 38147 40015 40632 43566 19722 22692 22493 13057 13837 11880 20463 17897 18758 27668 33166 33689 26493 31595 34094 28137 30518 30686 37454 42539 36274 58169 44405 41655 uridine-5-monophosphate 927 953 324 580 1487 1069 707 984 303 883 1367 1697 140 83 83 177 155 111 96 137 177 71 147 156 536 1072 699 522 517 1069 464 1232 830 181 413 372 342 306 523 227 431 448 552 683 448 204 1561 1697 922 853 205 783 683 796 714 628 745 445 376 385 202 187 184 118 257 275 503 316 202 296 189 198 133 308 202 625 328 731 160 349 597 1229 782 934 323 777 872 1322 822 1221 256 184 1203 199 757 367 uridine 1617 918 1559 2097 836 1964 2434 594 748 733 994 1080 7637 6983 7497 2085 1910 2085 1466 2131 1364 2443 3412 1753 1660 1469 2321 4680 4807 1030 947 754 416 868 790 1093 2583 2831 1085 1774 1694 1384 1818 1433 577 441 409 403 1189 1177 1317 1359 1502 924 2081 948 890 1301 2029 2431 1657 1320 947 963 1288 770 266 1004 1693 580 1929 783 1281 900 1267 797 672 843 1773 1864 2372 210 717 772 453 401 870 385 508 413 529 1103 253 831 1417 641 uric acid 1633 1824 1211 556 1296 992 579 1224 348 393 1202 853 5896 5984 3712 2069 2148 1648 1766 1744 1595 1765 1238 1796 2266 2112 1327 840 765 1191 1244 1370 1208 3849 3578 3614 2218 2027 2376 1207 2455 2110 1987 1960 1821 1470 1222 1026 1325 1182 1330 794 734 847 489 625 581 187 197 237 2500 2442 2506 1471 1546 1634 1710 1740 1297 1727 1023 1592 5868 10175 9802 6805 6731 5878 6116 5654 5038 574 611 528 1048 1044 1159 344 313 337 302 234 320 707 642 546 urea 5220 4183 4775 8286 13295 14878 22889 25450 24415 43591 37170 31940 45509 48533 48976 24693 26780 23386 26759 28196 29458 29258 26471 28393 6662 6641 4097 13210 11748 11495 14207 11116 9613 9020 12145 5744 22346 13653 16099 22397 16556 17906 18463 19173 21616 5432 3828 2706 11747 8620 9260 13017 17898 20528 24252 28596 24022 30879 36077 26403 11422 12710 17244 27013 33369 29178 40061 41441 36157 46733 51609 52358 20217 34684 23663 29949 27985 24078 56047 52187 51508 21103 23155 25556 17965 22693 18378 7344 23155 22239 28925 25619 36390 43499 37778 39796 uracil 307 230 366 427 259 692 531 374 276 276 407 314 9425 9844 8331 3464 4206 2470 4022 3790 4166 3299 3542 4039 156 88 280 523 535 127 216 125 124 1016 1224 1044 1416 1389 897 960 664 583 612 579 476 630 450 382 333 426 409 643 812 728 884 1266 878 465 587 1333 1961 1913 1847 1122 988 1038 244 695 592 417 636 424 3720 4970 4831 322 290 138 2904 2462 2222 76 283 282 288 260 498 309 383 263 711 960 175 981 689 575 UDP-N-acetylglucosamine 399 387 242 248 422 264 340 556 198 470 662 427 161 142 104 171 80 122 84 90 157 145 111 68 445 210 453 480 173 661 391 338 283 127 95 104 119 124 22 61 109 56 97 103 110 73 88 55 182 149 156 269 244 275 323 343 318 247 245 152 135 104 138 270 293 248 455 315 357 189 208 152 309 470 477 456 417 352 641 695 545 244 248 224 214 191 169 159 82 144 208 204 256 147 159 134 UDP-glucuronic acid 232 5738 251 236 373 334 271 382 368 486 611 558 201 189 188 226 318 231 296 1543 211 207 234 228 701 564 982 500 334 565 437 528 343 146 145 115 155 224 271 411 567 284 477 314 280 79 69 329 298 279 241 449 507 322 417 215 294 495 293 190 561 436 534 315 402 335 452 544 716 674 519 754 163 249 224 171 162 220 171 240 179 293 292 245 212 306 332 128 135 123 159 186 262 153 145 166 UDP GlcNAc 280 528 436 205 242 240 287 146 126 415 296 303 212 169 188 51 68 264 179 88 182 131 45 89 65 330 63 285 235 353 232 226 176 152 180 151 99 86 190 100 106 113 51 98 87 94 104 92 240 109 91 175 211 232 205 197 213 101 92 154 332 249 154 191 203 101 236 163 188 169 95 142 169 195 24 80 128 178 312 337 302 35 136 95 321 357 220 40 28 67 123 124 138 150 171 184 tyrosine 19502 12772 16447 23619 27216 27507 32215 32609 26874 27541 29955 29025 13498 14182 10979 19502 23432 27175 24035 22978 25910 14070 12825 15739 14476 17952 11411 11839 11652 10140 9357 9746 8089 11696 12841 9942 14231 15978 15632 10006 8746 8252 10042 10496 11755 3259 2069 2281 18893 13935 14094 23806 21330 28273 18957 24098 21965 19969 26816 23822 10612 11475 13091 10666 10279 18185 6011 6552 5300 5198 6048 5041 11479 11929 11371 15195 13312 11181 10906 8858 9055 5188 9525 9337 13449 12631 18747 15073 14777 15569 15533 19056 14991 19775 18496 15644 tryptophan 2038 1917 1551 2694 4767 4276 3284 4957 2855 3211 4060 3550 2265 2000 1833 4760 5218 5407 5851 5532 6372 3717 2767 4300 2448 2872 1601 2226 2203 2387 2318 2311 2097 2129 2343 1720 3355 2821 3949 1774 1740 1347 1516 1499 1705 742 535 483 1989 1328 1508 3443 3001 4140 1690 2310 2529 1374 1543 1347 2074 2044 2540 812 723 3130 752 495 351 632 520 527 1885 3331 2580 2134 1900 1656 2493 2117 1881 1209 1474 1470 1069 1415 1316 588 398 690 508 520 765 801 703 631 tocopherol gamma- 255 243 203 319 245 240 274 375 205 291 229 295 375 250 194 580 301 369 376 330 267 388 184 271 181 172 182 120 177 190 293 242 328 124 144 136 204 170 195 280 211 185 164 199 256 101 67 52 130 114 136 150 210 200 203 154 202 117 143 176 756 589 617 495 432 576 834 624 659 585 585 553 197 152 185 124 115 153 340 449 385 125 133 83 372 466 403 366 261 312 231 209 232 418 329 267 tocopherol alpha- 709 687 589 556 466 634 752 611 392 548 660 705 997 864 733 2694 2192 2077 1812 867 1097 2077 2038 1988 741 324 720 666 480 842 758 724 590 593 616 462 1133 934 1777 1466 1322 667 1710 1417 1196 331 275 331 1254 1020 805 1460 1392 1283 1126 1054 1242 1410 692 863 1632 1441 1735 1425 1094 1131 1982 1675 1884 1440 1268 1565 211 187 240 265 296 259 601 574 489 454 421 376 598 545 551 548 469 509 411 312 287 476 473 488 threonine 9699 6926 8053 12037 12613 13811 17661 19702 16557 19814 20965 19390 10717 10602 8599 15574 16991 16050 18021 16687 18918 18970 16381 19062 15373 17143 13319 21214 19180 20207 19598 20307 18851 5789 5516 5927 12444 11803 11787 11015 9853 10133 10469 9959 10926 1777 1459 1043 7978 6477 6519 12734 11578 12898 12082 15219 13328 16688 19903 19799 9316 9356 9893 16698 15664 18598 21040 22862 20101 20803 19672 21002 7879 8689 8793 7555 7413 6188 7776 6447 6090 21505 22750 23766 8409 8705 10098 11237 11446 12060 17806 19640 16837 17237 16268 16157 threonic acid 205 185 206 264 256 171 234 392 606 1216 854 804 280 326 305 1095 1646 1127 1137 1505 783 1659 1368 1116 139 431 232 222 218 445 374 595 439 126 114 78 638 833 1172 768 1072 1170 725 906 723 79 74 58 157 164 147 1019 770 1194 389 241 460 355 275 173 160 230 200 259 261 226 583 1065 571 618 1228 1169 193 224 199 92 79 93 130 146 149 468 284 472 98 147 128 634 27 141 267 139 512 166 101 119 taurine 305 1947 569 224 1375 279 326 2297 197 351 1007 62 1574 2216 500 4472 5224 2265 2765 4925 5498 2178 45 4103 3897 5759 316 276 43 347 2479 2665 2577 884 2010 207 2729 862 1349 1821 1379 900 957 485 1726 806 596 176 2338 643 915 656 880 1689 216 3037 2067 141 80 272 1449 804 1840 1792 257 1442 987 1287 243 1838 86 2114 19 2226 803 1089 679 566 341 36 39 4439 5177 5454 3805 8149 6460 3830 3502 3873 3051 3335 5479 7856 3287 5214 tagatose 179 302 194 148 191 135 121 140 188 253 142 120 210 204 145 263 368 502 466 407 582 253 302 349 256 226 220 147 130 172 167 236 194 569 664 551 390 90 447 524 385 461 342 71 500 149 136 107 194 113 187 196 238 264 138 106 193 90 88 149 313 212 418 241 156 654 258 169 209 186 193 229 145 161 173 417 344 333 484 510 429 9183 49 86 77 97 80 61 54 73 84 77 104 137 99 76 sucrose 214 953 274 286 420 229 438 502 415 246 469 123 114 109 196 376 186 220 120 136 221 126 242 98 138 152 81 117 135 322 293 336 124 137 194 193 60 273 123 275 133 121 215 308 133 265 144 236 495 472 490 416 106 506 534 409 387 469 387 295 844 308 580 268 174 159 183 233 120 161 135 278 50 130 105 98 83 95 132 71 85 147 48 61 73 86 131 198 111 231 65 62 24 91 231 84 succinic acid 582 851 865 852 1364 942 1151 1188 2266 3977 6123 5075 1202 1110 1063 959 801 1249 982 1161 1566 1418 1113 877 683 1697 256 687 796 1253 1917 1796 1971 228 527 719 1270 800 1561 3362 3432 2839 3102 2370 2179 192 131 67 768 664 503 1063 1359 814 3514 2216 2105 2316 1428 1041 1061 881 927 997 598 1742 2722 3843 2872 2217 2619 3619 3185 8324 5031 3619 3336 3224 832 864 1021 1415 2318 2123 457 570 707 1836 1209 1158 1898 1050 1982 633 757 666 stearic acid 91410 70594 96501 104723 89574 111036 105221 89503 98381 136011 78697 107014 85405 103039 272687 142640 151346 151155 160494 176008 131155 174683 179702 117856 64887 87849 84728 65754 73265 73710 54950 56024 70330 63035 44457 49735 88733 125639 107459 77612 79275 94201 59829 91197 58217 23570 15792 12668 60335 62224 118363 95583 103255 90496 63400 74194 133099 65822 59792 56810 152622 191139 185876 172256 158216 86387 97051 143943 99378 87095 162012 115405 36516 50575 27800 40051 32404 31382 28271 42400 56507 43892 41620 42726 77779 68836 71586 43932 39487 40327 38744 40501 47398 60460 58152 59559 squalene 593 494 2053 414 531 471 519 613 354 557 546 305 247 693 3421 807 677 243 622 427 289 372 373 993 466 418 277 329 196 408 2615 2685 658 311 148 145 142 913 420 250 282 272 2526 235 2423 6178 4811 4691 467 467 5343 555 276 651 300 300 405 269 246 189 699 732 1494 1407 1404 252 475 318 373 566 1507 711 130 230 1579 291 231 167 296 323 234 59 735 54 3183 1076 3009 3507 3505 3534 853 523 227 528 52 335 serine 14364 10899 12628 16274 18064 16573 17689 29007 24044 13548 14212 12757 9394 10375 8889 17155 18328 19875 26057 20552 27198 31945 27248 28415 24358 24772 18663 29088 24624 31721 33308 37110 33401 11042 11809 11033 20492 19985 21048 25633 20720 22026 23268 22883 25542 4349 3126 2856 12610 11251 10373 18953 12486 18230 12349 17988 15643 12027 15489 15924 13855 13604 15832 24625 25188 30851 45448 45091 38147 39444 33332 37138 7021 8737 9413 7469 7322 6428 8264 7196 6621 28282 26718 26469 11937 12324 15727 17409 18574 18956 33182 38503 32226 24435 21349 22757 saccharic acid 376 277 187 211 223 251 287 268 201 422 367 345 240 173 168 149 223 175 210 172 155 145 183 72 328 256 370 320 294 358 215 300 247 102 148 118 174 108 129 165 74 83 122 104 131 86 43 62 1597 1377 1137 1217 1277 1194 1027 842 785 1366 1203 897 167 227 263 258 234 241 194 188 279 227 166 153 159 179 199 307 359 289 3380 3698 3229 153 154 181 1052 799 866 342 350 372 355 351 349 665 770 703 ribulose-5-phosphate 263 347 246 212 186 171 239 152 179 254 199 192 279 290 307 213 235 238 134 190 89 171 239 233 533 291 432 171 153 296 352 258 202 653 854 726 223 168 318 454 248 250 205 371 314 638 458 499 118 211 193 182 214 214 122 80 140 93 101 71 352 354 295 363 195 250 294 278 242 181 319 184 423 288 384 756 898 649 565 505 421 107 65 38 340 281 309 91 75 94 92 94 99 145 138 94 ribose-5-phosphate 846 822 585 535 644 643 643 764 812 683 829 1036 997 835 748 682 537 518 397 373 365 485 516 500 972 569 1021 1015 921 1049 1026 744 561 704 881 797 252 94 750 793 579 466 557 551 431 641 452 482 836 785 746 864 849 717 748 486 552 1213 998 780 563 519 675 987 733 789 1123 1077 1337 1106 1117 957 584 470 140 715 780 592 695 625 594 334 467 354 953 724 772 348 431 445 581 688 459 626 696 529 ribose 1568 1316 1488 549 646 726 668 657 585 680 1028 793 10901 9948 8129 5504 4030 5755 5654 6991 6919 4659 6073 5521 1254 1326 1179 591 543 475 332 421 232 2734 4023 2841 1094 1043 389 579 561 336 884 800 348 876 378 445 1502 1585 1491 816 511 537 621 573 451 523 659 1010 2043 2854 2981 667 632 245 552 643 764 428 1120 775 1206 1048 1027 680 817 727 995 769 955 155 284 332 1002 1211 1848 506 460 475 459 562 356 974 1210 839 ribitol 507 441 477 315 265 317 421 443 258 331 313 197 4060 4861 3414 1559 1704 1606 1303 1577 1507 1098 1425 1214 466 551 480 370 433 444 287 331 262 973 1070 1028 720 694 567 495 603 428 507 328 251 234 232 197 527 336 259 424 305 318 282 324 217 249 366 268 842 805 782 574 576 480 321 298 380 275 364 313 1537 1578 1634 563 651 496 560 654 625 210 201 207 208 203 200 142 125 166 148 158 146 329 303 281 raffinose 54529 61831 60252 74787 59482 51766 34302 37286 39740 30568 31401 31972 15698 16511 15955 7719 9126 6521 7899 5763 6931 9903 9280 10202 53803 36820 44652 26230 25841 29021 54622 62578 64151 31783 42706 35875 25408 33237 35791 32660 32716 36302 63225 63953 58797 336912 255536 208073 83220 90375 93134 63699 57881 63766 83601 55073 79746 22557 22088 16958 30213 28031 29161 19347 17453 16736 11773 10450 10918 16879 15624 15962 36026 45194 39817 51981 44313 50307 20472 19906 19860 14756 16459 14911 50833 55607 47981 86428 70606 84732 19420 11992 21290 21480 22187 19812 pyrophosphate 64042 58934 57615 34299 54567 22159 48641 69381 69771 67498 77239 46621 15255 12397 10526 8386 6581 5510 7000 5747 7334 8820 4566 7560 60006 44969 42323 35686 21395 71265 53053 64431 81135 14875 17053 21934 6573 3232 14796 14811 11529 14871 9811 7688 15260 13866 10519 11163 34799 30661 25099 31459 17487 27471 19436 25939 24701 34518 31303 19536 17026 15591 16612 17057 33359 36072 58595 33488 27553 29212 12983 28961 19052 27276 28315 40361 41790 28504 53070 44075 21262 58555 33372 33187 15083 36732 11808 12386 6883 12248 15716 15513 32762 18119 7820 13358 putrescine 6668 6746 4777 4426 6372 3241 4501 9508 7944 11447 7956 4599 1091 1417 1242 660 563 395 803 697 844 392 239 534 743 912 667 663 659 1017 651 874 657 750 862 1223 548 407 504 738 578 680 543 437 568 240 236 174 909 752 946 816 753 888 571 698 696 634 849 659 2251 1652 2457 2052 2509 2300 2319 1277 2221 1658 1254 1576 1018 1665 1219 1327 1301 938 919 1013 567 175 268 252 154 521 283 238 92 198 312 375 376 346 75 262 proline 16843 28911 30381 23469 29070 25902 34263 24284 43389 48772 43304 42909 29650 35901 24891 34165 39437 42785 40766 41367 35435 33898 38518 35776 21827 23902 23341 26601 30155 26577 20519 14810 22040 23576 21492 15125 33160 31303 22585 27154 23860 20756 22195 19997 25268 7639 4935 4553 21267 9654 15309 24790 26559 19524 31571 31251 24502 52623 55502 55880 44780 36935 44307 60495 67578 72074 58015 36770 57256 60307 64797 62949 27640 29533 28333 13628 16200 16517 24652 24249 25360 43515 45467 46170 27177 29255 31964 22959 24342 25037 42993 43416 45705 41440 37955 34169 pipecolinic acid 255 546 485 359 496 426 478 476 897 1518 1138 1363 140 188 158 290 256 439 357 260 258 280 202 189 132 105 165 178 241 192 159 132 169 128 140 110 219 172 234 153 197 94 142 129 185 47 33 33 520 183 377 311 411 212 489 393 226 644 593 886 191 201 295 287 334 535 598 272 465 551 872 706 259 299 184 72 135 162 159 117 143 365 362 418 648 738 746 285 352 358 467 523 487 837 736 701 phosphoethanolamine 9657 10216 6851 3743 7561 2407 3075 7029 5253 7309 11221 6234 20219 21321 11929 14546 15440 4356 13178 10971 10383 10739 3360 13471 26331 13420 3666 18423 6714 12837 18108 19068 20458 2121 4338 2254 2774 831 6157 4586 2681 998 4175 2112 4977 2969 2163 1342 11225 6726 6112 7169 3508 10830 3642 7304 6226 6130 6649 3673 6216 3787 6510 2168 6262 8929 15583 9816 3525 11636 3387 5684 2261 8573 7386 6123 4152 2486 3437 4005 1075 807 429 410 571 581 143 95 356 231 73 775 807 387 496 1052 phosphate 127628 123330 124325 66124 83920 85955 116762 99602 103007 72556 93304 92534 112999 102984 101312 65246 35392 42314 53733 43124 50939 56214 57747 60249 69582 61140 87101 76428 55040 78357 65064 54075 47606 36206 38645 41937 27990 16914 45401 52213 41163 29961 37831 35176 36397 38819 27870 31446 80518 79173 59978 69733 66150 45477 59143 45362 47327 91172 62229 63328 95141 96868 97865 86385 102125 101934 112004 98440 123941 89360 83162 88776 90529 56328 79329 47010 33737 47782 51318 60537 51426 32835 54206 52319 86992 111295 68972 50235 32093 45666 45258 41993 33657 83496 64736 66858 phenylethylamine 697 827 706 1431 887 1143 1997 637 2010 5030 3611 3714 2246 2578 2214 1641 872 1368 1345 1677 979 1349 1642 2733 177 142 216 417 525 364 267 262 229 295 303 232 449 115 86 253 306 125 419 256 154 28 43 63 657 216 176 739 661 456 774 1453 1010 2335 3482 3714 889 459 758 1044 1218 1254 2481 2449 2050 3440 3489 2185 2592 2574 1829 1200 894 1005 1881 2626 1845 198 346 348 227 306 120 179 196 202 141 423 149 727 448 597 phenylalanine 5270 3701 5191 5099 5172 5411 5482 5075 4303 4000 4702 2510 8031 8116 7023 12109 13253 22898 16674 20488 18888 12590 14228 13083 6467 7806 6302 5702 5662 4546 3172 3223 2783 6311 6560 6354 8989 10916 8432 6909 6826 7207 5339 5427 4742 1704 1183 1400 7606 6441 5758 9350 8391 8906 6205 6289 5435 5169 7602 8763 5492 6153 5600 4974 4681 12305 2547 3037 3417 2984 3964 2634 4724 4470 4337 2564 2569 2375 3748 4174 3961 1371 2019 2082 3561 3057 5394 2544 2772 2820 2710 3940 2036 4456 3678 3544 pelargonic acid 1771 1332 2884 2543 1607 1678 1966 3356 1923 2253 1453 1617 1832 3268 1340 3758 4885 2258 2955 8068 3518 3682 2058 3235 1664 1135 991 878 974 1462 1182 931 1185 1125 830 3193 2055 3285 2342 1978 1465 19831 1675 1917 1748 455 385 308 1106 2707 1388 1746 2070 1644 1061 1543 2594 3383 1081 1082 2331 4837 2503 3324 2482 2339 2750 2552 1703 2174 1974 5213 447 1466 564 2910 1006 2335 1576 1982 508 2097 1512 1903 1214 2027 1325 1896 1306 1190 1095 1314 1638 1096 1296 1100 pantothenic acid 231 199 149 172 105 184 247 213 276 139 347 208 169 132 331 321 230 214 187 371 304 168 178 219 94 82 115 157 145 173 140 265 178 92 93 150 83 172 169 162 158 94 148 197 153 137 47 89 131 183 229 267 211 179 246 177 138 362 344 354 215 215 185 183 206 153 87 252 206 200 152 130 114 75 97 123 92 102 35 52 49 141 121 106 131 109 175 159 110 129 226 294 217 105 152 151 palmitoleic acid 444 74 382 146 91 135 82 444 113 92 153 114 413 480 373 220 591 750 159 115 265 103 115 104 54 70 74 56 68 67 128 92 97 10 106 65 803 1107 121 722 164 487 717 858 558 35 35 21 288 104 71 47 82 136 86 50 109 73 82 77 815 103 168 98 321 97 81 578 167 186 178 102 33 57 87 176 38 43 78 79 48 37 45 47 98 77 115 78 26 54 58 61 69 65 45 77 palmitic acid 17643 14702 19721 22151 16628 23230 22134 18579 21126 27320 16161 22171 21081 22851 50538 37754 38388 39714 33922 41865 29659 31450 37020 24664 12321 14810 16285 12935 15368 15215 11249 11840 13118 14495 10536 12465 20367 30120 22295 17016 19985 21721 13381 20981 13628 4473 3403 2966 12561 13052 19667 22505 22139 18861 13577 13705 21663 14430 13834 12528 31728 38415 38799 33080 32449 17184 19005 24901 20857 18723 32007 22300 7436 9394 6134 7416 6612 7065 5920 9252 12459 6051 5972 6110 9685 8846 9862 6306 5172 5590 5656 6176 6749 8777 8128 8187 p-cresol 54597 57792 51418 67547 52590 61358 74886 72960 62239 75747 73373 70475 53540 60690 50313 89955 88568 74617 77349 101005 106043 62336 74387 77298 34132 39211 42155 36285 38918 43893 47019 47416 43371 38330 43689 34274 67030 69707 55730 58662 56827 58607 46481 48755 52272 20340 14011 12733 48262 39778 38276 55726 63641 57559 41641 47297 40103 40869 41662 51316 77220 74323 72549 69784 64226 43969 59118 60202 61621 56559 58369 58255 18807 22207 25108 27180 22774 23045 25584 27809 34877 46 66 41 568 560 631 389 452 307 405 388 683 625 123 557 oxoproline 41535 41597 44860 105802 87965 105925 106254 114864 101501 128561 142849 128311 110387 99552 96936 99154 95884 100434 109881 104785 114041 112978 105040 118316 131363 174738 135569 194039 170463 151054 130230 124130 119148 63290 63983 76077 137342 122588 125728 144703 130558 156187 103517 98212 112299 33856 27294 23641 39901 40630 41368 141717 155140 158933 127181 179311 158157 159243 190517 205888 80500 90163 82130 132094 125435 144957 138354 213922 196078 169139 152616 186928 55405 77235 64752 66526 61902 50102 118325 94184 81074 120162 142588 147156 61217 70582 62932 49874 75472 61245 102651 136141 67368 75696 71218 61080 oxalic acid 141 185 135 165 144 108 219 159 218 280 84 480 102 87 324 328 396 319 399 240 395 451 261 314 130 137 94 47 71 37 117 190 126 88 81 95 195 240 349 241 77 423 144 159 199 46 21 34 93 110 168 18 234 320 148 163 163 128 94 120 176 149 202 166 87 65 300 492 267 182 260 287 169 72 162 88 32 36 187 80 93 170 100 173 83 90 45 147 60 34 124 41 98 66 83 36 ornithine 6297 4503 4918 4946 5817 6812 6598 8461 6609 5870 1755 6234 13749 13542 11242 19537 23088 23633 25965 25237 32684 20958 22978 24702 12494 12874 9234 8831 7960 6985 11407 10716 10804 9637 10384 9182 15094 17849 17982 18159 16400 13711 19656 16852 16435 2179 1518 1468 7237 5367 4225 13713 12307 13172 12202 11680 11290 10831 10622 8097 24953 20689 27655 22262 18711 30680 21052 20725 20242 23427 18748 23168 10625 11737 12532 5272 5442 4073 9849 10942 7682 3058 5431 5388 1786 3140 2342 3047 1678 3209 3886 5519 2515 4816 1898 3008 oleic acid 608 581 575 428 531 420 668 503 517 453 451 39 1029 865 1506 1817 2088 2051 1049 1395 1340 771 1273 972 294 241 312 125 255 117 112 130 161 442 254 241 1447 1787 1006 879 897 879 981 1104 351 147 113 106 447 511 502 653 558 530 450 389 375 496 316 465 1275 1493 1441 650 683 290 267 542 467 481 734 533 162 171 177 116 109 115 104 100 148 44 84 70 176 132 91 100 100 77 89 101 59 308 215 234 oleamide NIST 225 349 242 131 122 130 121 178 93 163 122 106 150 1194 116 242 648 323 758 224 435 203 255 416 307 200 164 176 80 108 230 123 284 133 134 78 212 196 333 263 265 89 156 216 136 92 30 33 229 109 113 128 189 130 135 99 206 95 97 118 257 179 346 347 151 81 153 200 174 117 180 376 63 56 159 195 93 65 91 74 76 94 268 134 237 345 329 288 472 121 301 100 366 245 218 347 octanol NIST 360 350 449 563 332 550 666 825 543 570 427 594 311 339 416 572 477 518 503 856 945 594 595 519 222 265 403 380 409 340 295 444 265 309 242 344 405 547 460 323 521 561 299 439 414 149 118 110 287 352 267 524 441 492 306 259 303 360 275 341 436 642 582 652 609 439 435 488 513 402 504 453 177 197 189 220 179 207 205 260 360 1956 1889 2075 2221 2696 2608 1931 1650 1633 1812 2109 2222 2694 1786 2125 octadecanol 157 368 227 161 199 163 200 316 128 145 220 172 323 232 207 265 264 177 192 312 268 256 254 238 165 152 334 163 116 85 141 167 150 124 162 164 264 209 323 168 218 251 157 193 163 49 80 55 180 158 126 279 170 189 102 128 219 104 51 141 206 276 326 523 221 227 181 252 267 223 158 355 62 95 64 102 84 64 105 66 110 38 59 25 89 152 167 83 50 70 122 101 102 106 35 77 nicotinamide 7971 5529 7368 6933 7368 9364 9024 7481 6057 6075 6570 7109 8481 8320 7081 7361 8009 6353 7183 5275 6937 7403 8799 8157 6987 7839 5496 8370 9634 6087 4613 4551 3119 4468 4492 4341 6836 7142 5481 6992 5800 5225 4329 4609 3928 1452 927 906 9760 8102 7687 8499 8465 8770 7100 7767 7054 8412 9372 9942 3572 4461 3394 4044 3980 4048 3681 5583 4991 3391 3839 4799 5094 5217 4819 2216 2227 1800 3844 3343 3314 1871 2952 3180 3410 3435 4856 2358 2666 3035 3091 3767 2223 4070 4218 3244 N-methylalanine 4459 6617 6122 7006 7305 8243 7350 7067 8146 10336 10662 10512 34800 37853 29197 18580 19850 16904 17290 18301 16076 16108 17196 18231 44692 50636 46984 111928 111541 67338 67956 54517 57967 33020 31720 25489 61542 58589 50201 69197 65766 65703 41534 40687 49205 10202 7160 6080 9156 5577 7282 13609 15052 12689 11490 12546 10852 21190 21781 22619 25316 21547 23606 30225 30454 26580 24671 22006 26058 28792 28347 29516 6022 6649 6708 3647 3891 3651 30321 28125 30152 86948 117525 123144 2980 4090 3120 2160 2286 2364 4360 5045 4367 5144 4275 4293 N-acetylmannosamine 2165 1973 1006 316 318 366 510 295 311 403 340 309 3932 3575 3365 816 1191 1225 708 674 886 693 779 707 1182 1053 1494 243 328 296 230 461 348 1153 1022 1319 606 556 323 481 521 473 494 590 250 378 284 202 2009 1546 1618 512 619 393 167 308 230 470 474 450 777 917 749 162 531 384 380 673 637 456 525 530 179 286 73 380 198 174 357 333 409 185 123 99 1717 1371 1969 88 142 111 145 88 107 924 1315 1044 N-acetylglutamate 269 223 217 288 633 62 332 630 368 462 352 339 367 326 248 641 418 166 459 285 490 469 172 569 479 695 442 407 412 786 755 768 835 237 357 84 306 285 409 370 294 383 272 217 323 134 103 149 156 158 149 525 544 781 412 754 608 375 410 415 368 286 427 586 407 403 622 607 579 569 306 476 213 384 264 381 234 157 460 306 178 630 274 338 158 300 187 108 288 160 418 477 358 221 210 127 N-acetylaspartic acid 250 257 208 175 170 236 439 741 342 366 389 385 477 330 301 400 442 374 351 553 522 395 393 366 146 145 284 173 152 200 180 175 147 145 150 177 227 217 298 258 213 2250 199 196 162 103 114 99 205 202 197 232 219 182 130 131 148 149 201 165 252 293 129 446 199 185 239 206 534 222 202 739 161 153 109 91 99 75 325 230 268 112 52 106 175 158 243 68 47 73 106 123 148 160 156 69 N-acetyl-D-hexosamine 1696 1623 1616 175 98 160 222 161 157 223 162 167 828 648 792 404 568 561 772 684 734 532 837 361 1229 904 1285 86 74 120 82 93 85 1199 1113 1201 355 643 364 361 222 256 463 510 443 119 97 103 673 599 521 122 110 227 100 97 82 81 92 102 599 687 632 288 282 262 180 146 244 284 145 252 118 152 146 741 713 518 330 138 291 53 55 36 207 332 251 63 65 57 39 62 66 75 133 52 myristic acid 5728 4522 4511 5207 4670 4863 2908 6012 4646 6136 5229 3569 4597 4949 15378 5518 5454 4469 5991 6551 5800 5206 4553 4621 1049 5623 1904 2903 1162 1279 2866 1592 3088 1947 2043 2507 4642 5481 4971 4587 4051 4614 3303 3466 3329 1672 524 928 1037 3509 5022 5791 3587 5056 2558 3215 4489 2134 2659 3799 7313 8658 11683 8703 10821 4573 4650 5630 5703 5170 7606 5180 1618 3746 1563 2808 2787 2328 4846 1773 1748 2355 2596 1144 3138 3153 3674 2416 1747 1888 2184 2649 2196 3301 1244 2456 myo-inositol 13144 14076 11765 7937 8553 9288 11811 10758 9741 11720 8886 15059 85264 70047 73238 131251 129379 105970 79248 100322 87356 87662 76358 73286 14419 14056 14589 15720 15585 17242 13583 13570 12500 25572 24810 28567 23069 24347 26924 24893 25166 23302 20442 18243 19234 16505 13917 12696 29919 27975 25112 39013 39658 39585 28827 34741 25245 39587 43198 36079 11141 10503 10087 12829 10448 11756 7780 15971 12945 8478 8255 8332 18189 18460 19880 16072 15373 16334 18920 18805 17072 7106 8396 8157 19387 20036 18815 7777 6821 7862 13124 10868 11660 17018 13896 14551 methionine 1227 1223 1946 2188 2013 2673 2891 1932 2136 1770 1851 1975 2019 2502 1653 3552 4306 4954 4197 4386 3651 3378 4513 4123 1800 2064 1720 2077 2303 1585 1229 960 1187 1823 1518 1144 3077 3511 2146 2056 1977 2028 1515 1714 1724 347 198 205 3413 1782 2232 3257 3227 2784 2950 3338 2569 3416 4458 4419 1646 1516 1733 2483 2459 2489 1826 1655 2411 1512 1912 1595 1210 952 1137 348 376 337 730 687 751 849 1243 1204 1971 1652 3376 2788 3121 3069 4828 5756 4473 4239 4017 3651 methanolphosphate 4868 5166 5849 2415 3502 3265 2223 2634 3847 2290 4853 4442 4530 4513 3281 5843 6704 4909 7920 5380 6387 8899 4460 4097 3282 2217 1326 4485 2443 3963 2833 4124 2386 1372 2421 1517 3289 555 5928 5105 3189 1685 3135 3096 3445 1244 745 1147 3559 3651 2386 5895 3988 6008 3439 2176 3226 4447 2166 2167 6156 5616 8000 4805 4577 5412 6026 7285 5831 6461 4804 6119 1029 2970 2172 1239 1813 1706 1528 2053 1356 1819 2124 1965 2431 3326 1716 2618 2023 1914 1921 1675 1800 3352 2410 2611 mannose 4075 2969 3089 2245 2289 1874 2536 2576 2792 3743 3094 3032 6362 5538 4908 1716 1814 1538 2321 1951 1904 1911 2045 1809 7902 7759 7234 3433 3211 3622 3593 3252 2990 11376 13673 11353 4269 3767 4364 6828 5315 6802 4949 5360 5165 1877 797 1600 3452 1381 2647 2255 2255 2750 2071 2002 1071 2299 2878 2257 5124 5690 4926 3173 3212 2937 3065 3337 3242 4064 3639 3691 4462 4677 4699 10323 9891 7662 10149 8426 8877 2341 2444 2044 2672 2920 3507 816 723 856 839 1144 995 1693 2026 1788 maltotriose 104 112 96 119 109 101 94 91 158 139 92 84 208 155 78 165 230 141 192 224 322 163 133 103 68 119 51 106 75 90 120 94 70 104 199 130 336 174 352 402 265 397 567 367 626 88 105 64 106 120 80 100 205 121 96 127 99 65 103 168 173 160 193 262 105 114 78 94 129 164 122 40 74 51 71 189 213 127 96 35 96 34 40 42 77 87 78 50 80 72 47 44 53 67 66 79 maltose 85043 93026 74884 113606 104712 73031 47945 63370 53001 41052 45302 42153 22022 25676 19292 11342 12133 9956 10853 8037 10955 11507 11120 13847 71538 57087 63357 44433 35208 41235 83266 90432 83506 45230 4129 46473 40512 5108 54720 3769 45902 45502 7325 8885 7087 22487 528312 614786 122914 145460 128644 74944 78424 78864 88778 81816 85591 1169 1360 29746 28658 21277 29436 18740 13601 16221 12562 9401 11803 17408 13000 13951 40160 51592 53669 76827 61674 61681 23918 20751 21502 33671 32618 28219 90211 94014 76726 126399 146691 150794 30206 21937 35143 37017 43230 35652 malic acid 10139 9251 9006 5746 5447 5647 9664 11501 10470 9931 12562 13268 9814 8468 7823 11883 10244 9102 14047 11091 13532 16295 17241 18758 11014 11252 10656 7732 5593 4717 7308 6241 5909 5520 6621 6390 14610 18540 18476 14638 15605 16043 11281 12544 13453 3668 2749 2822 12166 10102 10377 13365 14919 16825 10195 15451 13587 13777 16080 10508 12036 11716 11545 12540 10892 12207 9344 11453 10378 9963 8600 9571 11855 9696 13622 11478 11983 9310 9902 9656 8366 4188 5218 4890 6600 5627 6167 3780 5154 4937 8232 9487 3742 7580 7272 7858 lyxitol 361 171 522 315 288 317 421 304 258 331 301 321 4498 4184 3789 1947 1498 1508 1484 1750 1806 1287 1207 544 582 658 603 370 433 384 238 307 213 1131 1189 936 505 790 660 472 469 581 429 443 350 214 170 221 552 306 331 424 305 318 282 318 217 249 524 404 647 969 638 690 682 595 440 296 380 525 364 527 694 681 1790 331 356 546 903 497 735 206 218 190 577 529 539 162 182 212 292 271 240 407 473 371 lysine 2974 3311 3542 2793 8350 2494 4304 12982 4014 4298 5646 2879 3968 3605 2701 6066 10365 6633 21887 8673 26681 8509 6891 15523 6301 9147 2195 2221 2408 1752 11498 11139 10512 3605 7503 1634 17833 7652 19447 16943 9433 4170 11843 10019 20289 1510 963 477 3174 2377 2282 3438 5407 17932 3509 12192 15741 4287 4548 3762 8692 9690 20295 23236 4275 32981 25531 20859 5582 19798 4292 26625 1941 10619 4434 8188 5744 4755 3576 1334 1043 4133 7192 7409 511 2708 743 5975 2615 6677 1860 4494 5458 3160 674 1322 linoleic acid 190 388 124 294 183 277 101 166 315 185 169 237 701 617 647 1098 1346 1373 791 833 490 488 547 438 149 150 116 125 11 111 120 191 82 197 245 199 793 805 506 530 421 339 543 643 488 75 49 52 147 73 65 111 370 83 182 126 138 217 112 149 954 834 815 258 317 207 70 333 264 294 326 308 142 113 160 58 61 61 144 182 233 76 68 104 89 88 144 64 115 88 65 112 118 254 318 174 levoglucosan 228 308 214 302 408 321 436 394 505 460 515 589 141 177 78 134 135 155 248 290 238 127 153 107 104 182 164 316 294 348 167 255 160 153 133 145 189 136 221 96 157 200 97 105 148 31 25 28 137 137 400 228 162 213 241 192 193 199 193 241 182 195 134 240 174 214 190 172 355 214 198 159 77 49 92 144 192 173 215 255 400 33 36 70 148 277 214 112 90 120 160 113 235 236 50 111 leucine 18539 22765 30592 33607 39632 36793 45871 34855 47275 48323 47593 44768 37894 43699 31011 72796 84778 101265 92102 91100 90048 69003 68553 72788 28543 36954 26610 35943 36421 32363 30848 22899 31586 27923 27686 18944 55284 51598 44728 42177 36683 34085 35254 32624 41658 8060 5080 3767 33699 17844 25370 46357 44795 43027 41436 46556 37189 51330 58340 58724 26753 23795 27827 45488 46599 81517 47906 34146 44859 48377 51176 52781 31088 27362 27354 15177 17589 14918 24938 22415 21217 29900 35141 36814 28843 29751 40555 34161 35345 35737 44918 48752 43256 60690 51870 48005 lauric acid 981 907 1083 1118 974 1072 1183 1840 1211 1362 1230 1200 1028 1143 2027 1749 1468 1543 1326 2040 1975 1230 1369 1180 553 613 828 788 723 904 609 870 782 533 622 642 1143 1212 1269 1128 1006 163 814 915 856 294 238 238 682 856 704 1170 1155 839 684 568 711 877 750 769 1541 2000 2456 1877 1670 820 1104 1049 1558 1276 1527 1339 365 374 397 379 404 467 545 515 523 587 94 844 596 960 613 994 554 574 1250 828 777 860 424 730 lactulose 2439 2260 2183 2981 3649 3188 2655 3152 2556 2143 2427 2547 314 440 408 213 373 903 580 643 650 485 579 437 1088 963 1025 924 890 187 921 915 1156 662 1038 1126 1215 1204 1835 1388 1444 1774 1533 1917 1743 1350 979 984 671 1143 1169 2226 913 964 1309 1372 1158 733 787 645 819 625 746 596 684 785 412 293 330 590 393 651 327 401 332 541 434 611 217 277 253 2753 2728 2671 429 1401 306 1040 1033 464 806 662 210 939 3995 904 lactobionic acid 279866 314186 257402 357371 337642 273395 146842 189571 172673 119969 149349 154490 63921 66970 62689 34288 37578 27933 30887 22903 27561 38826 35078 41413 291386 208614 246943 143530 140009 164375 317885 341020 358228 149636 206656 157325 128220 150953 169231 143889 159507 135653 328956 297793 311694 1015665 743191 724692 405986 610906 601021 274494 290764 326338 402524 281971 391466 136020 111152 86418 93681 75496 86838 60664 46246 48742 37442 32709 36712 51889 42669 46310 162701 211466 198315 231285 236406 258081 78854 73082 75113 100787 93114 78928 349291 321871 308788 418747 397274 398001 115429 62947 134580 111682 153852 143735 lactic acid 149804 145763 168830 65991 56362 79282 62535 23756 46777 40769 37416 40118 47628 47604 51669 64691 69996 74149 65068 71629 51050 44860 57752 53998 87670 134361 112122 64922 86528 20502 37616 34131 27155 179051 139789 151409 91364 91130 59672 73533 76100 78774 47856 48147 44751 35091 21668 21220 148623 110239 93882 48402 54164 39197 50819 49651 36605 55572 53796 55338 220517 231556 194022 41188 49427 32279 23985 35036 32247 28294 32371 32286 288053 100145 135996 118338 241904 196366 89149 92190 93074 243 19380 20174 67200 71201 84764 11956 18097 18292 22632 36047 13908 26824 60 33165 lactamide 292 292 425 240 180 226 268 249 170 207 161 184 162 179 112 273 296 236 288 308 233 168 203 151 211 243 225 159 231 100 112 169 132 282 266 259 293 260 200 216 193 229 148 142 177 72 60 61 166 140 225 199 186 183 140 154 156 162 182 177 387 382 332 182 174 145 151 210 122 126 107 164 179 168 177 181 205 200 171 195 145 73 61 72 303 464 361 137 118 110 112 151 106 277 53 130 isothreonic acid 308 292 290 206 261 260 330 229 302 432 323 304 213 184 136 184 233 200 168 214 238 258 185 160 213 229 133 214 142 175 120 152 143 167 69 160 243 172 199 166 218 94 155 129 159 57 49 57 142 194 128 141 232 149 139 175 105 171 126 122 233 149 187 255 220 215 215 154 189 182 170 226 194 223 202 122 111 117 118 106 118 123 152 167 134 122 117 77 53 90 114 76 91 156 110 116 isomaltose 176 206 182 279 233 210 282 195 298 189 183 231 92 129 99 110 167 143 105 200 162 160 85 151 158 140 172 107 129 155 245 197 142 121 183 119 222 921 190 183 169 159 291 1688 206 622 490 511 450 421 36 384 380 414 314 140 389 505 512 433 200 141 119 152 134 91 138 108 129 150 112 77 95 109 138 140 120 153 106 106 110 83 77 75 233 219 219 180 151 193 88 81 112 86 97 101 isoleucine 11085 9364 11328 21381 23925 23896 27844 27217 26412 26479 27632 26003 21175 21997 18514 46609 52617 59571 59483 58653 63325 46223 41650 46582 13631 17279 11745 21957 21340 20804 20263 18671 19956 11481 12837 10664 34476 30940 31222 28842 24805 25462 23785 22702 26023 3611 2419 2249 11128 8435 8976 27971 27280 29776 23144 26472 23594 26730 30714 31536 11351 10912 11825 28093 26663 49566 29275 28714 27495 28833 28738 30520 11672 13266 13003 7046 7181 5837 12894 11364 11234 16585 19019 19304 11586 12444 14823 18026 18324 18583 23559 25381 22926 27821 23738 22988 inositol-4-monophosphate 364 339 388 177 202 162 258 205 147 45 209 51 312 181 87 470 356 338 330 314 385 397 144 142 316 83 238 170 119 245 139 95 118 147 183 54 103 143 339 242 188 198 174 126 161 66 49 52 269 337 183 217 220 299 158 54 197 177 110 58 626 597 622 362 233 439 495 250 482 302 234 462 136 151 192 131 110 179 196 189 206 103 86 39 39 24 109 17 109 66 26 78 89 85 68 37 inosine-5-monophosphate 1836 1624 1275 3314 2982 3618 2825 2600 2773 3006 3806 4559 312 218 254 144 135 140 119 200 140 81 162 109 1677 2450 1822 3749 3842 3996 2298 2187 2004 211 192 221 117 175 298 550 785 635 111 109 277 78 60 74 686 537 454 1586 1658 1587 1409 1279 1189 2433 2462 2803 244 270 260 577 656 636 768 463 748 668 485 279 261 232 264 509 543 487 833 829 863 898 2999 2796 835 723 858 718 691 808 1139 1426 683 521 742 662 inosine 9086 9074 9587 3217 2530 4012 3321 1590 1381 442 1971 2553 11960 11476 10232 16724 16142 13269 12153 12295 12391 14869 14518 15937 12249 10525 11189 7703 8246 2867 4776 2447 1509 6128 6615 5975 11574 10604 6670 9290 10278 6246 10399 8098 5916 7546 4508 4114 6628 6999 7447 6315 6105 5530 7202 4724 4910 3418 4123 3856 8009 8266 8009 7918 4357 5045 2750 11877 10418 5808 12082 13531 5388 6185 5927 4803 4948 4514 6703 5448 5552 130 3826 3182 5329 4852 9237 4015 5138 3601 3833 6500 775 8375 8182 5669 hypoxanthine 28319 27168 32427 17353 13764 22225 16633 12062 9252 5714 9929 8795 32924 33453 26991 16262 13656 11325 17775 8980 13902 17872 18909 21567 16075 15176 14297 17603 19034 8620 8638 4280 4203 13068 15636 12732 21384 19971 11143 23209 18188 15161 15257 14749 11168 8248 5309 4260 28850 24205 24059 21690 17079 17573 23272 23394 18254 20714 22527 22922 15517 18199 13168 16207 12361 11093 2253 17044 12701 9168 13605 7740 8222 6197 9308 5590 5445 4417 4095 2900 3836 1411 5967 5708 8873 8202 12783 5891 7902 6263 7433 12201 3607 16164 15946 11963 hydroxylamine 3966 4286 1949 2289 3333 1197 2651 10923 1121 3000 4640 1120 3564 3767 1449 8331 6044 1795 7781 5408 12884 5807 1408 6588 3800 761 990 3184 770 1358 4080 6356 3418 1380 4394 1608 7104 1206 9200 6683 1705 2771 2408 1449 5364 1698 1418 636 4000 4625 2435 1963 1604 5134 1014 4829 4144 829 1170 1700 4486 3209 7442 6475 2325 5096 7248 4048 3610 5436 1278 5915 278 1609 1134 2224 996 499 1833 628 499 545 807 691 637 950 655 824 775 664 894 1012 626 1153 847 797 hydroxycarbamate NIST 476 557 412 533 629 189 671 1061 372 598 790 321 617 441 378 1187 854 424 906 1021 1058 919 380 924 418 93 196 463 178 374 602 653 502 311 447 335 693 210 700 666 384 563 415 207 512 198 176 84 557 516 361 530 392 665 318 578 567 230 378 265 723 678 1085 1103 781 689 1087 512 777 693 263 1042 103 222 218 305 210 164 338 204 134 36 117 91 101 179 82 83 74 124 88 195 104 196 73 114 histidine 5214 3543 4868 6896 9466 8427 8455 11287 9363 10372 10963 10680 3665 3043 2778 5391 5955 4555 7204 4705 7221 4727 4391 6592 9273 11162 7897 7363 7515 8922 12797 13269 10969 1482 1749 612 14749 14091 16508 2348 1724 855 1676 10702 4101 400 3477 153 2389 1666 2019 6224 5760 10194 5090 8211 8380 5289 5203 3103 9146 8160 12074 13580 9450 17756 14270 14180 7941 15422 9549 17046 5706 12431 7650 11309 8285 7788 8644 7219 9315 10714 14182 13871 3598 6153 4051 12219 7579 11969 7231 11681 13768 10030 5479 5900 hexuronic acid 1118 631 687 588 765 645 791 886 917 1004 827 994 1028 1075 1153 1066 1234 1060 955 1034 830 983 974 897 1804 1888 1705 923 859 1325 630 754 662 337 670 271 616 794 828 1317 1359 1438 1557 1446 1690 286 216 231 354 301 358 416 351 465 433 456 376 481 494 413 1218 1286 1358 868 861 1082 1012 1111 967 1248 1186 1254 578 419 322 441 750 491 1097 850 835 499 455 483 1574 1553 1268 1323 1026 1165 880 750 944 1341 1258 1132 hexose-6-phosphate 121 197 94 88 91 38 88 114 119 170 82 111 131 111 73 103 155 131 84 111 218 98 99 83 403 158 393 69 70 156 69 95 117 263 557 427 117 74 93 94 104 79 105 102 75 118 81 89 91 90 135 90 80 124 49 57 85 82 55 87 133 109 102 98 100 77 114 101 118 83 86 111 69 98 41 1084 978 1073 573 1055 777 60 48 39 115 107 76 57 34 48 49 27 94 71 54 53 hexitol 1041 987 884 646 844 721 1092 1037 1032 1203 1057 1206 5968 5232 5306 8457 8667 7148 5820 7052 6158 6564 5948 5669 898 789 830 973 956 1058 877 818 781 2583 2382 2821 2014 1979 2265 2407 2400 2464 1858 1822 1754 1208 1041 871 6294 5674 5615 7565 7469 7236 5759 6430 5267 9596 10181 8489 788 698 629 905 1013 940 1106 1094 1078 866 814 801 2074 2067 2249 4074 4375 3456 997 1023 839 537 657 617 6407 7883 5813 3040 2490 3169 5195 4467 4115 6757 5110 6086 heptadecanoic acid 1007 797 1000 1183 943 1265 1021 982 1017 1521 817 1167 938 1164 3664 1458 1592 1606 1791 2105 1615 1727 1691 1193 714 1016 856 836 889 818 560 652 655 887 567 806 1091 1692 1238 747 1027 1070 767 1166 634 280 185 165 711 686 1322 1468 964 1109 675 818 1480 697 641 673 1663 2195 2417 1924 2210 982 945 1401 1093 955 1891 1321 469 627 420 470 440 437 380 531 714 499 529 562 787 677 868 464 422 375 455 475 679 815 632 589 guanosine 152 217 160 182 239 168 183 161 147 186 191 164 423 414 386 996 1045 907 920 993 1043 1233 1091 1308 265 163 209 375 367 211 336 253 100 123 123 84 482 737 282 408 412 279 570 465 321 72 168 216 243 246 287 303 279 352 306 210 261 169 232 240 302 329 475 482 302 391 200 514 520 341 598 702 53 67 69 72 53 63 81 114 97 95 194 187 144 192 211 174 250 176 273 482 102 429 326 270 glycolic acid 276 327 165 267 276 192 435 359 379 672 254 294 252 396 276 739 382 155 357 383 456 466 275 151 205 228 238 177 127 136 238 188 197 122 161 99 411 420 329 186 265 662 258 183 189 97 96 66 264 289 254 335 310 296 190 141 225 257 224 113 207 432 381 491 275 392 564 396 264 317 293 268 75 226 125 177 74 161 211 229 155 84 247 276 114 406 263 277 242 185 105 279 228 286 227 296 glycine 22035 21805 25035 36611 31772 66530 47917 35402 32082 32734 37748 65021 62500 63667 59426 50038 51598 61420 44818 45172 49647 50104 78277 51676 29200 30736 37971 63897 91871 40428 28455 26544 21017 24246 26651 22924 39757 61223 39212 45644 47211 40039 34071 43543 34546 10329 7317 6903 21390 18257 19010 34845 45672 34753 48136 38590 31791 74313 56040 66970 35602 34335 33166 48064 44843 44128 48263 76662 73774 63381 92850 67294 40852 32095 32702 32031 34314 37555 35000 38970 69079 97072 106327 110081 124981 88505 146136 130046 212458 140414 196023 214358 138011 156052 215328 185006 glycerol-alpha-phosphate 192181 175687 173352 106789 123815 115972 154713 146068 147352 118852 128438 121438 154925 133820 138087 54009 37337 37757 35636 41987 34378 44864 47493 46197 109648 113508 148091 105737 110937 141879 64455 63440 61805 56747 46205 68809 28715 27899 36287 35703 41432 40390 21371 22569 18803 24678 19336 21909 117244 112811 110205 97933 80223 70163 79185 69118 58512 123943 135718 116927 70038 73549 62935 59881 68399 55841 51563 49590 57040 46767 43148 38301 96803 76178 79964 90679 115007 86493 155883 179271 130647 51337 60003 54952 99467 113611 82805 31841 31290 34667 36388 40219 33825 80678 80844 74104 glycerol 32185 26873 29807 2051 3562 13493 11734 4814 16147 7308 14214 16314 86252 84935 75995 29934 32203 27717 24803 21910 26396 10858 15347 15528 21771 24330 21681 12631 8302 2832 9581 9389 8745 33533 40915 38103 18812 15429 10620 14793 12187 10927 10512 9749 9924 14286 10762 9977 35960 28445 24777 12075 10292 5084 8971 3113 3191 14264 10499 11359 34397 34343 36962 14872 17586 11417 7052 3259 17988 14571 9488 5285 66179 65888 64145 20945 17821 15499 53830 50814 47377 6935 11287 10704 8850 13015 15868 10424 7645 10886 9545 5848 6654 20523 23280 21786 glyceric acid 429 368 391 1138 613 900 945 852 672 753 765 632 274 294 242 973 1180 1306 2001 1464 2100 2057 2889 2553 422 522 165 859 663 363 824 647 539 462 708 390 3047 2603 1366 2530 1874 1710 2042 1853 1987 72 71 61 477 418 275 830 1171 1186 609 1520 983 560 548 946 660 671 677 1389 1110 1112 4080 6137 5001 3472 3088 4322 175 257 275 222 210 177 301 197 181 473 339 389 284 392 356 265 393 344 368 594 200 379 261 286 glutaric acid 128 74 9 64 56 101 151 83 141 173 105 65 150 119 70 178 129 103 138 164 197 40 169 97 56 50 23 69 20 142 45 75 87 39 104 43 97 88 162 36 152 73 125 18 91 29 38 5 45 55 117 54 40 40 53 11 73 86 28 97 103 125 174 94 128 76 113 108 109 141 91 93 22 29 14 39 7 55 54 61 41 100 72 33 95 138 100 50 60 43 50 37 41 42 94 98 glutamine 4267 5760 3604 14628 23289 17010 8266 20870 17171 28950 38925 23995 16077 15657 11678 19078 27191 19128 28425 17930 23628 22808 20762 25413 21335 19305 13228 20518 24125 27008 30056 31191 31454 14905 14575 10723 22853 19794 30851 21379 16776 11813 17967 21987 28612 5694 4702 2706 4723 3692 4064 35626 39819 72938 35644 46115 53199 30305 38640 27981 17069 18315 23634 27511 22643 37906 29364 22273 17982 29182 26815 30761 12992 20501 19117 17170 17562 12515 18305 16951 19747 59060 74619 72132 17785 18799 16829 61946 28823 59056 42150 50208 82388 20176 21528 20918 glutamic acid 25141 39582 28343 35382 36118 36020 53223 60925 59827 92242 99944 98564 104442 99395 94468 71153 70245 77672 70382 81437 63911 82637 81491 82715 62577 49072 70436 29778 37022 42549 46087 47119 33538 48497 52446 62783 30949 28752 35371 34622 53679 50015 48243 39706 37861 21396 19546 18051 37443 35536 41654 22634 19405 19010 47043 31746 31944 79858 69288 94736 52684 63870 48706 37812 40144 48599 45440 34964 45591 50031 53742 51918 34756 36624 36242 16358 13323 17497 60861 66345 63172 47809 49926 37660 63472 66014 59201 26568 26837 30617 44862 40859 52852 43911 55218 49165 glucose-6-phosphate 324 367 210 111 155 89 96 103 64 119 54 96 72 177 81 73 100 80 127 129 143 105 135 66 1224 610 1058 213 157 334 139 42 80 883 2407 1582 106 101 122 84 78 69 78 69 85 80 227 281 189 261 249 45 95 72 64 49 62 109 101 69 87 117 162 126 125 70 130 80 114 109 97 102 219 371 284 4337 3608 4224 1971 3998 2918 26 32 44 222 185 102 35 64 27 24 78 70 63 16 56 glucose-1-phosphate 885 711 582 706 964 897 1074 1146 930 1044 995 1206 1099 1080 868 664 616 545 568 798 658 560 602 605 491 658 611 923 924 1116 494 653 516 405 570 555 221 316 487 334 388 340 303 287 220 247 132 151 335 316 278 433 549 515 474 286 245 526 440 513 603 459 605 627 437 525 636 470 612 553 643 470 291 303 372 525 668 664 697 783 1252 805 424 389 425 267 392 347 442 258 428 171 582 258 458 384 glucose 68198 54740 60054 86343 103261 91502 97362 110786 112768 123194 118974 121575 39898 37918 40501 63690 70501 61352 68449 63077 60734 59471 61066 59952 109188 105907 110982 107645 105870 119000 118787 120924 107120 547272 559869 614226 261748 271574 273611 313979 329079 352461 329180 337776 281178 96452 77511 79479 19865 18417 19681 69352 66479 72141 50176 45804 45164 47977 49919 44186 84170 70956 75478 87687 95011 82256 84360 89987 85553 87005 88784 80381 335589 400421 374964 487724 366504 498715 475140 480297 549051 86848 89823 89381 28378 29101 32980 26433 25468 28022 25790 22987 25341 30876 33259 27394 gluconic acid lactone 102 149 71 64 196 87 139 139 144 175 129 170 110 147 89 128 183 125 145 144 250 209 138 159 128 79 102 50 90 67 104 163 101 132 138 120 152 129 122 314 168 194 230 197 61 187 207 155 411 580 547 270 179 326 181 177 221 143 183 237 183 317 295 204 108 108 188 199 175 227 157 278 78 162 107 199 181 168 183 135 131 1253 1174 1210 166 156 152 38 48 31 47 53 63 64 2930 41 gluconic acid 216 451 178 179 361 187 296 431 431 315 376 343 391 340 358 340 333 347 463 370 560 444 611 553 182 115 133 110 91 133 247 267 247 98 201 95 606 368 203 746 670 453 854 667 708 918 778 710 2082 2137 2168 920 1229 1392 1009 970 969 982 1098 1088 944 873 984 553 506 600 559 775 831 836 660 787 251 461 300 493 398 440 386 374 348 169 81 126 557 331 375 91 130 113 98 111 124 167 124 96 galactonic acid 143 173 207 126 350 165 152 321 283 332 190 268 471 294 356 392 286 380 578 92 582 497 596 621 130 99 165 92 64 79 219 310 37 113 161 123 387 374 333 710 648 467 832 703 712 920 730 665 1959 2002 86 939 1276 1088 779 681 892 898 797 767 1000 820 1013 629 124 427 618 750 897 853 711 741 197 45 305 376 401 419 152 206 314 41 63 34 527 470 501 140 77 124 127 154 146 128 122 115 fumaric acid 9732 10100 9672 7707 7734 7840 11603 18216 15195 14569 19010 17167 9590 8348 7755 13306 12124 10058 13058 11948 12366 15947 13315 18744 10400 11792 9809 9604 6664 6672 8349 8026 7950 4043 5177 5690 9224 19367 14811 12250 10893 14631 6860 9953 12704 3442 3146 2896 11646 10440 13093 15346 13840 20780 10545 17272 15167 14372 20496 11897 10194 12006 9859 10970 12954 12441 10649 10265 9655 9936 9171 8828 9530 9663 10966 10025 9067 6902 10342 9507 8110 5857 8389 6968 8024 8591 8373 6399 6572 7345 12833 14311 5814 12302 10722 11135 fructose-6-phosphate 240 383 242 287 99 129 155 160 145 151 104 186 322 271 211 111 190 125 98 168 155 144 154 163 807 506 783 178 155 541 161 118 175 470 1213 715 193 70 116 157 224 88 200 64 95 189 160 186 252 285 249 188 216 205 150 151 110 168 133 136 188 107 125 202 143 143 129 172 195 138 168 207 200 218 216 2208 1647 2060 1048 2166 1480 102 109 110 203 170 140 74 30 72 77 61 74 81 331 59 fructose 286 233 235 262 243 232 258 213 309 308 170 100 434 368 180 376 322 455 452 345 658 282 346 390 427 366 358 236 79 226 270 307 265 854 960 504 457 434 475 662 447 447 492 379 564 210 178 122 232 128 302 139 258 320 165 123 294 64 123 229 446 415 343 355 189 647 239 242 276 220 240 280 327 381 381 754 701 492 693 681 582 99 123 3226 138 210 130 78 89 58 80 67 139 164 73 93 ethanolamine 37056 34612 38129 41065 36597 34907 57712 48333 43252 39755 18745 23788 80546 81883 68866 63832 66472 56639 56138 54229 90982 80777 43014 53510 20736 21701 22407 39152 27928 25793 32008 31849 23978 9013 9916 8643 32471 26134 19626 28330 29862 32446 39106 29463 41937 3624 2618 2326 31140 25505 22766 29479 31238 32326 19449 38012 29213 24977 31488 33342 62521 59450 59594 48039 51889 48988 40437 54680 49699 46222 37653 50112 25759 24304 27876 12034 12125 9643 9505 9864 5553 128 76 93 4383 15885 4571 6657 4938 10695 9533 12410 4550 28154 68 13170 erythronic acid lactone 80 83 98 132 141 129 175 55 297 445 218 319 78 117 75 262 362 184 259 227 230 268 226 210 98 75 72 87 102 239 144 158 189 76 56 44 188 215 306 178 220 220 122 190 199 32 27 28 87 71 94 305 252 304 128 119 129 106 119 109 81 93 174 190 146 97 256 369 297 294 472 388 41 60 62 43 41 41 76 39 67 172 77 106 54 87 82 61 90 56 97 37 100 106 101 75 erythritol 220 224 233 202 176 174 242 303 388 276 243 266 916 1026 917 499 488 405 529 551 596 427 354 407 222 228 195 270 266 273 251 304 252 435 497 490 502 439 455 560 556 471 408 410 412 231 155 158 273 198 230 240 198 231 197 175 123 166 200 216 294 5439 234 213 247 404 273 267 272 229 259 216 994 1116 1072 554 561 419 583 465 459 38 167 212 129 170 182 102 120 84 139 115 109 175 120 181 epsilon-caprolactam 676 1143 706 1154 1149 750 757 937 1122 4103 1478 872 1186 1419 1640 1927 1015 1746 2576 2465 2675 901 726 1274 1585 3571 705 541 1115 610 1035 438 1199 1151 2678 1600 2881 2288 1167 1109 1154 1678 1013 731 1450 579 497 311 1161 370 1605 890 1046 1250 775 1573 1542 671 776 1451 1539 935 1614 1517 889 2129 1255 1052 1231 1540 710 1570 784 1212 1120 1061 841 815 1008 879 1101 1332 721 1669 746 1679 1245 1447 937 1134 519 1475 1477 1671 1318 1148 dodecanol 183 229 188 446 232 289 486 321 342 430 223 355 205 252 229 357 347 288 350 581 459 291 314 318 167 202 217 170 221 186 236 205 175 120 174 187 308 87 263 292 261 395 198 81 234 83 45 46 200 108 170 356 387 166 162 176 173 185 228 236 198 327 307 437 266 318 281 204 331 293 272 223 86 107 65 92 91 79 97 146 148 51 48 70 126 146 163 84 60 75 89 69 99 115 54 135 dodecanoic acid, isopropanol ester NIST 63 196 120 333 218 143 153 239 102 158 16 103 183 172 206 256 37 73 145 252 101 149 194 236 140 75 140 157 96 186 23 91 103 109 119 79 172 303 250 184 246 223 115 198 123 64 50 14 41 160 107 317 70 197 67 47 163 77 206 227 264 350 430 218 187 186 174 200 195 303 226 177 158 85 65 70 71 60 107 76 129 142 72 66 113 86 104 123 75 56 20 137 32 78 99 54 dehydroascorbic acid 21675 15630 15744 11248 15414 13355 17703 13850 14619 16635 18637 15451 12787 12076 10393 4932 3537 1868 1540 1135 1128 2140 2230 3571 27289 24272 27709 29761 26254 27258 19776 20530 16834 14674 15073 16024 4765 5629 4734 7962 6619 6915 6340 5547 6617 7782 5478 5362 19049 16746 16369 5251 6675 6426 5520 7531 4952 11128 13403 14872 10221 10416 8547 12902 12027 11377 11608 9361 11681 8784 7111 6554 12887 15412 15040 12433 11711 9763 19019 16681 19080 17192 20811 19454 16907 20575 16216 3155 5796 5873 6601 8555 6666 15869 17098 16398 dehydroabietic acid 241 445 241 400 313 284 431 377 368 557 304 293 352 437 229 532 582 370 554 685 643 526 646 702 510 308 249 300 320 332 366 274 438 315 302 198 447 461 408 371 370 342 340 299 231 114 112 70 321 302 321 371 322 409 281 255 305 303 356 365 530 552 427 653 417 212 306 464 759 334 387 385 136 126 131 167 154 138 216 133 226 39 49 39 260 299 299 196 154 171 169 181 203 316 41 164 cytidine-5-monophosphate 479 474 435 418 455 348 487 680 549 633 395 517 243 268 211 247 121 141 222 290 267 194 224 205 486 355 450 356 259 413 401 407 95 53 383 332 369 77 411 537 368 409 278 62 348 155 94 95 263 268 299 318 223 382 300 248 234 333 328 241 545 427 687 602 796 769 748 821 971 786 611 719 181 422 252 558 471 351 412 283 297 260 271 249 378 383 466 84 168 167 353 187 257 276 383 204 cystine 510 771 183 226 2806 3279 305 3197 329 351 1786 770 576 1382 377 6184 8676 3176 6645 4633 6250 5742 524 7330 671 522 222 608 118 397 642 567 361 416 1079 283 1949 5475 5230 3852 2468 1528 4647 3100 5375 197 137 95 908 583 819 3013 1993 7598 1161 4706 5107 521 517 549 2140 1003 2168 3090 609 3009 3116 10048 2243 11147 1304 13145 86 578 241 676 474 427 328 403 312 444 765 883 293 603 747 4782 7914 4348 7712 18908 1667 2478 800 1189 cysteine-glycine 81 231 53 143 139 55 142 133 148 162 151 150 79 147 204 156 204 245 152 234 226 164 178 183 151 127 115 52 57 50 174 199 188 394 206 55 135 122 165 74 102 125 97 1111 123 190 130 36 121 88 103 110 144 130 95 110 103 92 94 95 509 466 496 549 142 414 403 209 232 249 83 203 41 286 177 531 305 174 681 76 122 200 155 207 189 732 412 194 96 227 63 142 637 514 100 206 cysteine 5620 9085 13495 14416 11901 17876 21477 11097 17537 23107 17538 24383 27966 31015 28879 13072 7516 21677 5696 16212 7062 7403 24524 13837 5577 2534 10241 17649 23720 9931 7297 4054 3265 10677 7002 8920 7503 9168 5061 8978 18989 18824 7477 15131 10762 2364 1556 1316 9559 5987 4805 13503 11721 4953 13354 9229 4821 21476 25632 16189 21756 26066 20298 25978 29799 16861 26801 15042 37225 29260 34649 18395 10883 7093 10548 5788 7183 8128 10327 11348 15096 3184 7032 5635 9741 9581 12345 10291 12146 13944 17256 14674 8906 23518 21931 19310 creatinine 17908 16687 21054 13938 11697 17115 24243 18139 15897 21530 19723 21476 20786 22734 21251 11673 9406 13723 7295 12123 8379 8918 11921 10280 4434 1869 8638 6344 9085 7280 4351 4164 2572 17010 13688 17112 9545 4433 5932 11639 13164 12954 9425 8896 7901 5093 4168 4584 5440 4416 3072 5141 5046 3072 4021 3671 2003 7765 9182 10380 31550 37951 25843 29991 38633 19557 24093 28209 37687 29410 39506 20850 7289 4228 6724 11124 11682 10681 27859 29142 29793 6724 8141 8343 28225 33902 32365 9546 9059 10223 14067 13666 11346 37467 28624 28430 citric acid 1453 1352 1404 2338 3195 2444 3996 6495 9571 22939 11092 8392 418 585 342 2665 3262 4100 3378 3854 3675 5463 2787 3365 929 1574 1226 2064 1811 4280 6296 12219 14622 421 414 449 1612 1384 2909 2509 2725 3907 2574 2617 3191 520 417 315 1341 1091 765 2644 2260 2548 2031 1801 2005 3702 2742 1928 1215 1158 1494 3552 4681 4952 15798 5270 6253 7091 3481 3366 448 287 491 521 511 449 1059 1102 952 10751 2298 2504 636 495 673 1206 1276 1166 1904 1043 8823 1067 1346 1465 cholesterol 90308 90078 79974 79523 64146 80545 105526 84489 86908 58335 75383 95365 89314 79340 60414 183425 145032 146365 131399 86775 86126 170536 168331 151492 76194 45146 74138 72236 50968 86341 78145 72366 87574 39235 45708 31763 82385 72279 131315 100929 94948 64365 106168 93563 84450 25941 22716 26372 68535 61509 48195 115002 112000 92723 88216 68509 85024 120252 61086 56470 145448 122568 134194 137283 100876 107432 167370 145639 153546 125762 114023 139471 59902 51638 53829 36407 53043 42550 57540 71245 50336 62776 60789 47536 141455 97099 100591 149996 118304 122141 81667 52677 43664 90691 108809 108916 cholestan-3-ol 170 231 130 104 174 145 192 210 192 128 166 199 188 172 137 245 263 282 197 222 236 311 293 296 105 77 130 151 94 141 128 118 127 103 109 72 201 142 260 176 166 105 125 154 142 27 45 40 186 122 110 256 195 200 181 124 180 213 126 186 256 142 248 265 152 132 243 182 64 215 200 246 79 89 78 72 56 65 149 108 122 71 70 50 141 144 171 184 126 125 77 111 96 121 154 104 cellobiose 2718 2714 2723 302 3955 3772 3099 3513 3092 2571 2851 2547 457 440 629 213 373 789 580 425 650 485 579 437 1240 1263 1309 1108 1159 895 951 1095 913 1027 1038 1126 966 1583 1835 1388 1444 1774 172 1917 1743 1350 979 984 1101 1143 413 1399 1288 1350 1148 910 763 1011 891 145 819 973 746 596 684 785 412 293 330 590 347 651 327 401 332 541 434 611 217 277 253 611 601 551 1032 1401 788 1040 1033 1062 806 662 765 762 748 904 capric acid 189 150 170 93 212 192 71 83 198 241 198 161 129 143 168 192 138 151 113 260 373 164 223 175 130 123 162 144 142 172 108 161 115 95 126 128 214 258 128 243 138 171 105 145 159 48 43 35 123 112 43 193 222 181 97 161 113 145 134 141 83 119 352 270 256 191 235 192 112 174 104 129 29 95 69 66 45 86 96 75 92 84 113 125 138 92 174 136 85 84 143 72 153 155 61 108 bisphosphoglycerol NIST 787 203 167 203 583 173 175 81 323 707 213 191 365 401 132 208 402 185 575 324 380 251 160 241 149 239 87 331 162 206 313 166 209 127 184 99 222 61 185 132 257 51 253 271 173 92 90 125 190 91 435 177 340 240 175 149 291 307 145 26 221 173 251 134 394 172 379 443 149 271 314 112 91 188 125 323 149 180 64 173 91 85 76 57 107 178 91 60 73 73 58 80 99 131 79 128 beta-glycerolphosphate 527 403 646 394 399 523 655 546 416 487 435 528 395 462 454 355 150 299 274 294 490 261 192 252 417 412 236 307 368 508 297 228 228 289 266 222 206 270 316 206 65 206 92 180 139 118 70 62 330 276 685 466 462 497 389 367 764 586 649 494 382 382 304 273 320 333 208 325 219 277 252 414 326 526 219 345 312 315 289 396 304 199 202 223 237 318 267 210 96 158 168 265 172 208 398 249 beta-alanine 4194 4784 4262 876 938 455 761 945 690 493 543 674 4950 4701 3224 2067 2118 1298 2689 2524 2466 2534 909 2262 5709 5287 3151 2160 1275 2203 563 935 1098 3592 4683 4016 2121 1157 3300 2026 1449 1991 730 499 1275 1444 1080 713 4658 4151 3865 975 679 1351 247 581 436 407 660 641 5773 5612 6723 6708 6575 8577 2664 1645 1460 1944 1199 2088 2492 5011 3821 3907 2928 2138 2658 1988 1529 419 484 460 4051 4694 4077 1076 1097 1186 1016 833 1204 5662 4610 4185 benzoic acid 1590 1568 1546 1663 1568 1542 1886 2796 1874 2077 1959 1779 1477 1737 1275 2546 2415 1853 2468 2725 3062 2139 2011 2209 1174 1134 1015 1263 1017 1221 687 1657 1376 887 1177 1195 1784 2230 2275 1901 1322 2284 1205 1330 1421 494 383 364 1277 1334 1202 1460 1512 1792 967 1441 1374 1325 1069 1114 1816 1904 2350 2156 1480 1768 2311 1938 2209 2176 1546 2270 507 798 694 880 603 1012 1066 824 860 51 43 36 1336 1312 1639 1321 1076 897 1180 1096 1475 1304 9669 1407 behenic acid 514 415 749 1008 609 714 490 589 510 855 562 550 451 613 847 736 620 616 639 805 1055 766 641 775 455 470 339 551 320 416 448 437 569 296 438 351 615 589 497 591 554 587 587 860 427 2062 2033 1903 246 614 665 879 710 662 565 622 439 418 428 359 596 619 668 814 622 574 403 441 624 576 603 591 314 281 78 253 209 326 229 188 278 352 522 531 380 432 496 434 465 1741 560 262 255 459 374 292 aspartic acid 15917 16384 18365 9916 6181 9816 12883 7598 5935 3091 6561 7925 14614 19512 11957 12898 17133 21798 17154 17033 14028 13971 14528 16730 24111 19921 22846 15142 11859 8952 5221 4460 5548 10976 10679 11409 13579 26385 17011 11400 13203 12049 12844 14343 12036 5315 3526 3060 34101 27086 29996 29776 24520 21539 27174 40039 26927 33094 41015 33241 12525 17158 16817 12861 10411 12612 4181 11638 10903 6504 8788 10338 13137 11291 14394 10419 11181 9689 12549 12252 12140 6264 6486 6009 14891 17112 12663 8219 9028 6095 10131 15629 10120 16943 13160 14280 asparagine 1379 1239 1702 2313 2139 2709 2570 2228 2939 4447 4077 4856 1795 2061 1423 2223 2191 3158 2081 2519 2481 2640 3257 2701 2055 1896 2234 2707 3106 3293 2088 2265 2217 1677 1342 1475 1551 2411 1573 1448 2055 1607 2231 2479 1483 509 355 468 1591 830 1106 2500 2120 1911 3310 2994 2088 5162 5169 4308 2519 2469 2546 3272 3245 3262 3122 2861 4131 4250 5071 3718 2257 1744 2180 1038 1414 1088 2683 3083 2967 2882 3372 3243 1666 1462 1804 2592 2304 2682 4814 4799 3532 2863 3299 2675 ascorbic acid 341 4014 421 139 1611 511 505 7312 191 756 1842 136 129 155 131 351 158 107 200 214 255 272 100 238 139 106 94 524 152 214 596 1405 1207 191 2568 99 1850 585 577 957 121 93 129 71 246 242 45 206 445 390 35 68 62 114 82 292 75 98 714 1137 2928 566 3557 674 297 133 425 145 224 1315 292 247 81 172 176 77 245 130 259 301 191 253 511 293 3083 2594 5730 192 144 202 711 841 1059 2570 823 1112 arachidonic acid 1825 1633 1713 1154 911 1565 1557 1067 862 868 1364 1550 3221 3379 3067 6349 7620 7422 4336 5125 3953 2399 3211 2423 640 550 632 602 740 371 442 342 307 475 513 414 960 1085 768 704 677 479 637 828 649 163 153 119 1278 1141 1099 1033 1331 1007 946 774 783 798 941 948 3100 3216 3224 871 836 804 539 1114 1055 715 1144 876 551 564 580 233 180 283 294 333 484 121 465 152 491 770 124 406 451 402 96 511 199 765 1076 802 arachidic acid 1126 682 1005 1025 1091 1339 1274 1145 1124 1616 1250 804 1153 1681 3453 1314 1537 1495 2084 2020 2107 1829 1668 945 501 1297 1265 1096 1153 1027 1079 939 836 506 658 703 1092 1669 1204 997 965 1058 967 1012 618 284 183 190 744 751 1408 1426 829 1068 739 920 1602 462 668 721 1927 2055 2809 2459 2022 1074 1015 1755 1064 1248 1816 1715 541 914 443 641 535 434 595 633 740 679 800 968 1067 1067 1109 717 661 2810 619 855 585 1204 471 913 aminomalonate 1238 1249 2172 2772 2046 2250 3781 1533 2332 2314 2332 2069 3619 3754 3585 2840 2300 3168 2001 2977 1531 2172 2551 2829 1328 1666 2175 2648 2749 2660 1874 1002 1184 1573 950 1743 1478 1331 1028 1814 2869 2853 1743 1843 1400 468 310 277 1307 1020 997 3628 2449 1821 2343 2011 1617 3243 4694 2421 2534 3138 1931 3330 4507 2184 2889 4009 4042 3812 3824 3908 2405 1366 2404 2116 2564 2341 2968 3106 1452 370 918 947 307 781 306 1059 647 1159 1205 3230 534 1763 519 887 alpha-ketoglutarate 145 116 65 156 146 203 227 260 311 506 435 332 91 87 107 306 276 219 429 381 535 503 1033 520 70 101 79 80 96 195 1021 513 641 95 81 106 631 236 396 547 693 1033 996 753 639 45 27 44 64 64 58 105 205 156 187 109 141 149 150 166 123 119 196 306 156 279 413 452 549 508 266 504 27 57 29 36 48 46 58 63 85 596 270 310 81 90 78 64 57 72 151 33 94 67 92 85 alanine 164547 166982 185913 198204 192953 214111 177807 170081 214526 173388 131666 128389 111615 121397 95555 152653 161046 181158 194003 211456 212301 226725 234828 251991 182714 229881 193377 281283 339521 345510 255711 263862 271606 217424 191979 171154 259887 253538 183977 222113 208567 214602 213678 220403 253394 67926 46429 42069 182515 124697 122945 181005 190035 156232 213804 259412 178353 284933 312446 356491 174803 164760 160775 267188 314449 290396 318060 253985 264592 318276 304338 269223 216834 222520 248265 241024 260753 234321 171375 159651 165878 710561 558357 609076 290328 268191 330481 418653 404049 380114 702609 674952 783679 470509 494964 556903 adipic acid 434 406 297 511 349 436 613 728 481 568 516 457 466 466 394 643 660 556 652 676 731 538 557 564 289 449 357 376 369 483 375 363 323 280 438 510 593 570 734 563 685 1109 452 512 359 119 143 120 310 393 447 829 426 371 239 295 242 272 239 291 782 783 779 787 548 705 595 710 546 567 552 772 272 356 293 248 252 255 864 776 863 147 296 201 184 193 374 145 139 126 218 278 153 158 214 149 adenosine-5-monophosphate 16181 16465 12798 10534 18205 15796 12098 20198 11994 15215 26708 35300 3140 2539 1566 902 749 903 930 293 650 1290 483 857 10363 7354 11894 7629 8780 19790 11765 13180 14411 3263 3011 3121 720 714 2858 2161 2682 2504 1668 2860 2903 2153 1634 1949 8925 7592 8018 7588 6710 7051 6717 6156 6237 12325 9490 5516 5472 4573 5223 5376 9323 8211 20714 11021 3149 15230 5622 5171 5916 6737 6886 8698 8783 9388 9831 14290 12103 14242 11766 11299 17628 17786 14262 5833 4996 6886 6374 4836 13676 6973 8984 11158 adenosine 1002 1107 661 1366 1001 1231 1384 1881 1523 1879 2544 1779 481 323 559 805 1426 2032 1823 2184 1354 1180 775 829 1043 732 806 1860 2077 1626 3768 2997 1148 314 369 308 201 752 734 439 633 1511 441 721 1297 13447 13621 12612 374 236 539 1005 704 1955 824 967 1012 464 1989 1070 607 594 592 1019 2284 1770 1494 1473 1818 2110 3494 2637 399 1077 472 906 682 1449 548 547 607 858 3521 3734 1719 1827 1837 1214 1390 2579 4216 3798 1507 3097 3857 1563 adenine 365 428 362 187 370 203 497 473 542 891 789 755 155 118 163 174 143 166 224 309 199 227 154 194 563 442 614 117 181 310 329 591 384 326 375 389 138 133 189 137 168 208 135 134 72 290 265 209 277 446 126 321 258 356 229 226 213 333 252 242 229 275 251 251 271 305 478 294 315 392 360 446 176 304 298 404 408 353 449 515 432 395 261 304 645 641 677 118 94 131 165 231 340 244 262 270 4-hydroxyhippuric acid NIST 141 94 123 224 123 112 190 135 148 142 191 94 188 169 152 325 74 137 224 97 145 97 45 58 109 62 140 137 56 139 144 175 123 37 60 56 50 110 70 57 53 89 79 191 57 18 33 19 63 79 65 66 114 97 63 62 62 46 55 69 126 109 119 54 76 62 154 65 113 96 65 175 36 49 43 51 36 45 192 207 157 69 24 67 22 109 100 58 85 40 19 59 110 29 129 120 3-phosphoglycerate 395 288 292 392 534 397 374 325 223 437 381 525 515 524 286 2828 1560 1463 2000 1080 2329 1677 4821 3939 504 685 365 481 308 818 897 679 1129 2207 2369 1025 5727 6294 6971 5493 5970 2603 7081 4206 2508 347 215 284 230 494 299 3151 4298 2129 1045 639 927 519 299 123 462 319 516 1966 83 1057 1463 2801 3064 1326 1275 2035 418 177 580 412 602 347 290 296 236 842 386 388 268 222 284 219 239 157 179 82 235 116 43 106 3-hydroxybutyric acid 686 618 516 421 580 479 2133 2479 2270 4731 5218 4144 17420 15448 15355 2165 3561 2422 5690 5280 3376 4441 2491 3688 319 396 410 668 875 384 657 749 731 798 1019 1011 293 637 973 1435 1431 2354 1990 2549 2968 749 588 487 175 601 737 701 1171 1082 828 889 879 1044 1905 2166 708 247 853 650 1463 1063 1700 568 935 2203 2278 1301 5966 7679 7431 913 928 760 1594 1430 1510 1595 3173 2824 662 852 692 559 545 695 1021 1479 760 3009 2304 2151 3-aminoisobutyric acid 319 427 518 305 348 370 530 424 781 598 605 474 1836 1411 1231 394 680 928 656 654 468 633 788 599 466 898 880 596 785 831 330 295 358 527 356 424 230 260 209 392 442 238 282 292 243 180 106 129 239 180 255 193 300 278 193 181 133 286 191 376 623 565 548 779 1007 754 569 827 941 889 1100 758 397 230 382 597 573 594 1478 1781 2014 711 701 685 1378 1680 1408 513 574 562 788 713 855 1776 1443 1462 2,4-hexadienedioic acid NIST 399 492 607 323 245 363 407 524 291 179 224 235 223 159 109 245 124 158 115 152 133 168 160 288 252 176 307 133 163 223 430 157 516 75 100 76 180 100 114 144 96 121 222 227 150 65 236 114 538 738 352 859 323 463 479 1015 412 534 405 485 275 221 294 248 222 159 154 136 213 142 147 206 289 165 305 160 325 92 460 243 134 96 178 108 474 326 281 746 351 967 333 117 56 221 471 119 2-ketoisocaproic acid 194 147 120 266 426 494 656 1490 1084 2229 2189 1440 263 225 128 193 424 204 359 209 586 182 373 430 89 191 135 239 250 215 436 307 307 124 138 124 237 297 251 292 406 337 300 555 405 41 23 38 117 102 147 389 228 303 393 694 401 548 409 275 142 166 344 391 156 196 438 290 431 510 381 607 72 115 47 72 81 61 70 90 103 688 848 913 488 298 93 271 258 241 600 474 630 432 365 352 2-hydroxyglutaric acid 94 253 105 116 153 142 231 265 285 466 300 405 31 84 94 181 138 24 122 263 192 180 103 202 137 180 113 112 151 123 197 212 153 155 178 207 192 123 242 272 94 250 266 150 42 64 69 24 145 36 138 116 298 195 35 120 141 306 138 309 121 145 166 216 49 188 62 255 177 224 177 146 67 69 56 148 129 110 269 272 265 148 156 153 104 115 175 61 52 51 190 81 109 77 97 88 2-hydroxybutanoic acid 752 1115 487 1426 1157 1999 3722 2904 2844 8377 8770 8842 6492 6289 5721 1678 904 2109 2065 2241 1924 1675 2336 1892 486 1091 778 1611 1927 1036 2458 2482 2109 1958 1871 1875 2975 2480 1839 3020 2821 2694 3584 3587 3747 1492 891 928 828 438 619 1326 1609 1019 3100 2878 2430 5988 5346 6942 2712 2575 2367 1941 2068 2179 2317 412 2881 4034 4051 4409 3168 3625 3644 2152 2190 1933 4645 4594 4785 7293 10344 11096 1181 1564 1460 1557 1689 1703 2485 3119 1850 3644 3947 3676 1,5-anhydroglucitol 789 862 773 590 670 457 718 617 752 533 156 592 2721 2552 2234 967 1004 967 843 466 878 754 749 832 1290 1152 1385 1125 998 1116 997 984 951 708 714 837 752 486 589 500 471 515 553 445 470 436 468 343 636 633 530 402 377 327 127 486 267 422 438 426 710 773 775 654 653 729 599 459 639 428 403 479 1224 1334 1330 795 837 625 3178 3031 2891 1282 731 693 996 927 939 328 356 284 335 343 328 520 670 520 1-monostearin 2199 2226 3690 2929 359 221 2660 373 288 375 262 369 452 2419 1057 580 640 2147 2925 481 1425 717 2916 3504 5394 545 1621 2073 292 284 1694 185 569 796 369 324 675 773 1137 1001 564 395 388 330 142 727 142 99 42 565 361 411 1479 312 697 1003 876 201 279 514 374 706 592 2250 517 664 269 243 2039 272 418 3272 1203 175 1018 1308 240 317 475 487 305 8171 12535 178 19090 13626 9759 10251 12840 11519 6620 9489 138 19282 11517 9178 1-monopalmitin 475 596 713 219 495 283 425 261 109 213 240 299 246 222 383 383 448 718 810 339 545 350 647 499 1045 228 689 365 172 111 399 311 121 42 105 95 261 175 355 303 267 290 276 559 353 211 147 757 311 255 252 622 465 43 168 138 124 186 216 47 248 54 494 477 511 265 157 226 489 293 317 519 188 280 187 335 116 103 211 70 89 1967 2508 1447 3612 2962 2100 2206 2649 2361 1431 2138 481 4218 2370 1899 2,5-dihydroxypyrazine NIST 1469 1978 2229 527 1009 404 704 1503 1899 1915 2137 2235 1851 799 770 366 336 245 280 337 143 205 288 226 1808 1392 2917 1331 1813 3698 2261 2345 2698 514 431 731 105 104 143 128 132 215 181 170 125 610 721 325 1315 1175 1402 357 89 241 110 159 163 474 442 357 2899 2722 2592 3711 5279 3833 4494 1902 4009 2052 2025 1424 2281 1840 3081 2412 2776 1449 5448 4157 2965 4960 6140 6009 12031 12700 14399 4249 808 3856 4207 731 5325 6145 9813 6862 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name quantified m/z retention index KEGG ID PubChem ID xylulose NIST 173 553450 C00312 439205 xylitol 217 567437 C00379 6912 xanthosine 325 926133 C01762 64959 xanthine 353 701688 C00385 1188 valine 144 313502 C00183 6287 uridine-5-monophosphate 169 977896 C00105 6030 uridine 217 861508 C00299 6029 uric acid 441 730691 C00366 1175 urea 189 326574 C00086 1176 uracil 241 385735 C00106 1174 UDP-N-acetylglucosamine 226 625003 C00043 445675 UDP-glucuronic acid 217 587601 C00167 17473 UDP GlcNAc 226 627437 C00043 445675 tyrosine 218 671252 C00082 6057 tryptophan 202 780482 C00078 6305 tocopherol gamma- 223 1026121 C02483 92729 tocopherol alpha- 237 1066526 C00376 638015 threonine 218 409568 C00188 6288 threonic acid 292 497572 C01620 5460407 taurine 326 556690 C00245 1123 tagatose 307 636627 C00795 439312 sucrose 271 915139 C00089 5988 succinic acid 247 370608 C00042 1110 stearic acid 117 787622 C01530 5281 squalene 95 976237 C00751 638072 serine 218 395020 C00065 5951 saccharic acid 333 699211 C00818 33037 ribulose-5-phosphate 357 735908 C00199 439184 ribose-5-phosphate 315 731837 C00117 439167 ribose 217 553135 C00121 5779 ribitol 217 575497 C00474 827 raffinose 361 1120886 C00492 439242 pyrophosphate 451 547021 C00013 1023 putrescine 174 588119 C00138 1049 proline 142 364716 C00148 145742 pipecolinic acid 156 404121 736316 phosphoethanolamine 299 603912 C00346 1015 phosphate 314 345365 C00009 1004 phenylethylamine 174 510327 C05332 1001 phenylalanine 218 537804 C00079 6140 pelargonic acid 117 399229 C01601 8158 pantothenic acid 291 690887 C12276 6613 palmitoleic acid 311 704511 C08362 445638 palmitic acid 313 713809 C00249 985 p-cresol 165 280360 C01468 2879 oxoproline 156 485935 C01879 7405 oxalic acid 190 260513 C00209 971 ornithine 142 619548 C00077 6262 oleic acid 339 779120 C00712 445639 oleamide NIST 144 849710 C19670 5283387 octanol NIST 187 247010 octadecanol 327 755409 8221 nicotinamide 179 469827 C00153 936 N-methylalanine 130 288133 C02721 5288725 N-acetylmannosamine 129 722897 C00645 439281 N-acetylglutamate 158 477776 C00624 70914 N-acetylaspartic acid 158 548028 C01042 65065 N-acetyl-D-hexosamine 319 746341 C03878 24139 myristic acid 117 634414 C06424 11005 myo-inositol 305 730022 C00137 892 methionine 176 483560 C00073 6137 methanolphosphate 241 289520 13130 mannose 205 645856 C00159 18950 maltotriose 361 1176972 C01835 439586 maltose 204 946601 C00208 439186 malic acid 233 463180 C00711 525 lyxitol 217 573587 C00532 439255 lysine 156 663483 C00047 5962 linoleic acid 150 777414 C01595 5280450 levoglucosan 204 569637 2724705 leucine 158 346101 C00123 6106 lauric acid 117 547840 C02679 3893 lactulose 204 929908 C07064 11333 lactobionic acid 204 972139 C04247 7314 lactic acid 191 217657 C01432 612 lactamide 232 265698 94220 isothreonic acid 292 489385 C00639 151152 isomaltose 204 993307 C00252 439193 isoleucine 158 359251 C00407 6306 inositol-4-monophosphate 315 845976 C03546 440043 inosine-5-monophosphate 169 1018687 C00130 8582 inosine 230 897434 C00294 6021 hypoxanthine 265 619128 C00262 790 hydroxylamine 146 255241 C00192 787 hydroxycarbamate NIST 278 325948 16639161 histidine 154 664395 C00135 6274 hexuronic acid 160 667373 152867 hexose-6-phosphate 387 806282 C02965 208 hexitol 217 704741 C00392 453 heptadecanoic acid 117 751309 10465 guanosine 324 954962 C00387 6802 glycolic acid 177 227636 C00160 757 glycine 248 368707 C00037 750 glycerol-alpha-phosphate 357 590747 C03189 754 glycerol 205 344466 C00116 753 glyceric acid 189 377495 C00258 439194 glutaric acid 261 421260 C00489 743 glutamine 156 600315 C00064 5961 glutamic acid 246 529100 C00025 33032 glucose-6-phosphate 387 818275 C00092 5958 glucose-1-phosphate 217 594647 C00103 65533 glucose 319 659798 C00221 64689 gluconic acid lactone 220 645815 C00198 7027 gluconic acid 333 693148 C00800 6857417 galactonic acid 292 690882 C00880 128869 fumaric acid 245 390016 C00122 444972 fructose-6-phosphate 315 804279 C05345 440641 fructose 307 639442 C02336 439709 ethanolamine 174 344719 C00189 700 erythronic acid lactone 247 407495 C02341 5325915 erythritol 217 471922 C00503 222285 epsilon-caprolactam 170 353069 C06593 7768 dodecanol 243 507619 C02277 8193 dodecanoic acid, isopropanol ester NIST 200 536494 dehydroascorbic acid 173 633423 C05422 440667 dehydroabietic acid 239 850374 C12078 94391 cytidine-5-monophosphate 243 700635 cystine 218 804619 C01420 595 cysteine-glycine 220 715335 C01419 439498 cysteine 220 500158 C00097 5862 creatinine 115 502599 C00791 588 citric acid 273 617342 C00158 311 cholesterol 129 1078536 C00187 5997 cholestan-3-ol 215 1082070 C12978 66066 cellobiose 204 932179 C01971 6255 capric acid 229 452386 C01571 2969 bisphosphoglycerol NIST 299 764660 102018 beta-glycerolphosphate 243 574470 C02979 2526 beta-alanine 248 435564 C00099 239 benzoic acid 179 339067 C00180 243 behenic acid 117 920648 C08281 8215 aspartic acid 232 480387 C00049 5960 asparagine 188 553078 C00152 6267 ascorbic acid 332 672898 C00072 54670067 arachidonic acid 91 834339 C00219 444899 arachidic acid 117 856421 C06425 10467 aminomalonate 218 455754 C00872 100714 alpha-ketoglutarate 198 507392 C00026 51 alanine 116 243971 C00041 5950 adipic acid 111 474435 C06104 196 adenosine-5-monophosphate 315 1041375 C00020 6083 adenosine 236 918039 C00212 60961 adenine 264 646534 C00147 190 4-hydroxyhippuric acid NIST 294 784581 151012 3-phosphoglycerate 227 610734 C00597 724 3-hydroxybutyric acid 191 278829 C01089 92135 3-aminoisobutyric acid 102 309837 C05145 64956 2,4-hexadienedioic acid NIST 271 550289 C02480 5280518 2-ketoisocaproic acid 89 310761 C00233 70 2-hydroxyglutaric acid 247 506306 C02630 43 2-hydroxybutanoic acid 131 258161 C05984 440864 1,5-anhydroglucitol 217 633969 C07326 64960 1-monostearin 129 959214 D01947 24699 1-monopalmitin 129 901749 C01885 14900 2,5-dihydroxypyrazine NIST 241 397526 23368901 METABOLITES_END #END