#METABOLOMICS WORKBENCH michaelsa93_20160713_102615_mwtab.txt DATATRACK_ID:678 STUDY_ID:ST000419 ANALYSIS_ID:AN000661 PROJECT_ID:PR000328 VERSION 1 CREATED_ON July 14, 2016, 8:11 am #PROJECT PR:PROJECT_TITLE Impact Of High Sugar Diet On L-Arginine Metabolism In The Lung PR:PROJECT_SUMMARY Asthma is a progressive inflammatory airways disease that leads to structural PR:PROJECT_SUMMARY airway changes and debilitating symptoms in many severely affected adults. We PR:PROJECT_SUMMARY need novel therapeutic agents that are affordable, can decrease the reliance on PR:PROJECT_SUMMARY steroids, and can improve quality of life. This clinical and mechanistic study PR:PROJECT_SUMMARY has the potential to impact treatment of a subset of adult severe asthmatics and PR:PROJECT_SUMMARY to further our understanding of the mechanisms of L-arginine metabolism and NO PR:PROJECT_SUMMARY biology in the airways of asthmatics. We will pursue a clinical trial in PR:PROJECT_SUMMARY subjects not well controlled on standard drug therapy; this strategy will PR:PROJECT_SUMMARY address whether L-arginine is efficacious in patients receiving standard of care PR:PROJECT_SUMMARY medications. In studies using animal models, we and others have shown that PR:PROJECT_SUMMARY interventions that augment NO levels, through either supplementation of PR:PROJECT_SUMMARY L-arginine or inhibition of arginase, decrease allergic airway inflammation and PR:PROJECT_SUMMARY hyperresponsiveness-the two hallmarks of asthma. Overall, we hypothesize that a PR:PROJECT_SUMMARY responder subset of adult severe asthma patients will derive clinical benefit PR:PROJECT_SUMMARY from supplemental L-arginine therapy and that these patients will have a lower PR:PROJECT_SUMMARY exhaled NO concentrations (<20 ppb) and a higher NOS2/Arg1 mRNA and protein PR:PROJECT_SUMMARY ratio in their airway epithelial cells than non-responders. We aim to: 1) test PR:PROJECT_SUMMARY the hypothesis that uncontrolled, adult severe asthma patients with exhaled PR:PROJECT_SUMMARY breath NO concentrations <20 ppb will have fewer asthma exacerbations over 3 PR:PROJECT_SUMMARY months when treated with L-arginine compared to patients with FeNO > 25, 2) PR:PROJECT_SUMMARY determine the mechanisms by which L-arginine affects the regulation of NOS and PR:PROJECT_SUMMARY arginase enzymes in primary airway epithelial cell cultures from severe PR:PROJECT_SUMMARY asthmatic subjects, and 3) test the hypothesis that inhaled nanoparticle carrier PR:PROJECT_SUMMARY formulations of L-arginine will decrease airway inflammation, airway PR:PROJECT_SUMMARY hyperresponsiveness, and airway fibrosis at lower doses than systemically PR:PROJECT_SUMMARY administered L-arginine. The major impact of our study will be to identify the PR:PROJECT_SUMMARY adult severe asthma cohort that will benefit from supplemental L-arginine PR:PROJECT_SUMMARY therapy. Our ultimate goal is to develop novel therapeutic agents to treat adult PR:PROJECT_SUMMARY severe asthma patients better. PUBLIC HEALTH RELEVANCE: Asthma is a progressive PR:PROJECT_SUMMARY inflammatory airways disease that leads to structural airway changes and PR:PROJECT_SUMMARY debilitating symptoms in many severely affected adults. This clinical study has PR:PROJECT_SUMMARY the potential to improve the care of adult severe asthmatics and to further our PR:PROJECT_SUMMARY understanding of the mechanisms of L-arginine metabolism and nitric oxide PR:PROJECT_SUMMARY biology in the lung. If we demonstrate that L-arginine supplementation can PR:PROJECT_SUMMARY decrease asthma attacks in a subset of severe asthmatics, it will have great PR:PROJECT_SUMMARY implications for future research as well as for the daily lives of patients with PR:PROJECT_SUMMARY asthma. 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 #STUDY ST:STUDY_TITLE Impact Of High Sugar Diet On L-Arginine Metabolism In The Lung ST:STUDY_SUMMARY Asthma is a progressive inflammatory airways disease that leads to structural ST:STUDY_SUMMARY airway changes and debilitating symptoms in many severely affected adults. We ST:STUDY_SUMMARY need novel therapeutic agents that are affordable, can decrease the reliance on ST:STUDY_SUMMARY steroids, and can improve quality of life. This clinical and mechanistic study ST:STUDY_SUMMARY has the potential to impact treatment of a subset of adult severe asthmatics and ST:STUDY_SUMMARY to further our understanding of the mechanisms of L-arginine metabolism and NO ST:STUDY_SUMMARY biology in the airways of asthmatics. We will pursue a clinical trial in ST:STUDY_SUMMARY subjects not well controlled on standard drug therapy; this strategy will ST:STUDY_SUMMARY address whether L-arginine is efficacious in patients receiving standard of care ST:STUDY_SUMMARY medications. In studies using animal models, we and others have shown that ST:STUDY_SUMMARY interventions that augment NO levels, through either supplementation of ST:STUDY_SUMMARY L-arginine or inhibition of arginase, decrease allergic airway inflammation and ST:STUDY_SUMMARY hyperresponsiveness-the two hallmarks of asthma. Overall, we hypothesize that a ST:STUDY_SUMMARY responder subset of adult severe asthma patients will derive clinical benefit ST:STUDY_SUMMARY from supplemental L-arginine therapy and that these patients will have a lower ST:STUDY_SUMMARY exhaled NO concentrations (<20 ppb) and a higher NOS2/Arg1 mRNA and protein ST:STUDY_SUMMARY ratio in their airway epithelial cells than non-responders. We aim to: 1) test ST:STUDY_SUMMARY the hypothesis that uncontrolled, adult severe asthma patients with exhaled ST:STUDY_SUMMARY breath NO concentrations <20 ppb will have fewer asthma exacerbations over 3 ST:STUDY_SUMMARY months when treated with L-arginine compared to patients with FeNO > 25, 2) ST:STUDY_SUMMARY determine the mechanisms by which L-arginine affects the regulation of NOS and ST:STUDY_SUMMARY arginase enzymes in primary airway epithelial cell cultures from severe ST:STUDY_SUMMARY asthmatic subjects, and 3) test the hypothesis that inhaled nanoparticle carrier ST:STUDY_SUMMARY formulations of L-arginine will decrease airway inflammation, airway ST:STUDY_SUMMARY hyperresponsiveness, and airway fibrosis at lower doses than systemically ST:STUDY_SUMMARY administered L-arginine. The major impact of our study will be to identify the ST:STUDY_SUMMARY adult severe asthma cohort that will benefit from supplemental L-arginine ST:STUDY_SUMMARY therapy. Our ultimate goal is to develop novel therapeutic agents to treat adult ST:STUDY_SUMMARY severe asthma patients better. PUBLIC HEALTH RELEVANCE: Asthma is a progressive ST:STUDY_SUMMARY inflammatory airways disease that leads to structural airway changes and ST:STUDY_SUMMARY debilitating symptoms in many severely affected adults. This clinical study has ST:STUDY_SUMMARY the potential to improve the care of adult severe asthmatics and to further our ST:STUDY_SUMMARY understanding of the mechanisms of L-arginine metabolism and nitric oxide ST:STUDY_SUMMARY biology in the lung. If we demonstrate that L-arginine supplementation can ST:STUDY_SUMMARY decrease asthma attacks in a subset of severe asthmatics, it will have great ST:STUDY_SUMMARY implications for future research as well as for the daily lives of patients with ST:STUDY_SUMMARY asthma. 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 #SUBJECT SU:SUBJECT_TYPE Animal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 9606 SU:GENDER Male #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS High Fat Mouse 59 Liver 150128cctsa03_3 Organ:Liver | Diet Assignment:High Fat Chow SUBJECT_SAMPLE_FACTORS High Fat Mouse 87 Liver 150128cctsa34_1 Organ:Liver | Diet Assignment:High Fat Chow SUBJECT_SAMPLE_FACTORS High Fat Mouse 69 Liver 150128cctsa36_1 Organ:Liver | Diet Assignment:High Fat Chow SUBJECT_SAMPLE_FACTORS High Fat Mouse 55 Liver 150128cctsa41_1 Organ:Liver | Diet Assignment:High Fat Chow SUBJECT_SAMPLE_FACTORS Control Mouse 82 Liver 150127cctsa30_1 Organ:Liver | Diet Assignment:Control Chow SUBJECT_SAMPLE_FACTORS Control Mouse 70 Liver 150127cctsa42_1 Organ:Liver | Diet Assignment:Control Chow SUBJECT_SAMPLE_FACTORS Control Mouse 78 Liver 150127cctsa46_1 Organ:Liver | Diet Assignment:Control Chow SUBJECT_SAMPLE_FACTORS Control Mouse 57 Liver 150127cctsa47_1 Organ:Liver | Diet Assignment:Control Chow SUBJECT_SAMPLE_FACTORS Control Mouse 54 Liver 150128cctsa01_3 Organ:Liver | Diet Assignment:Control Chow SUBJECT_SAMPLE_FACTORS Control Mouse 49 Liver 150128cctsa04_3 Organ:Liver | Diet Assignment:Control Chow SUBJECT_SAMPLE_FACTORS Control Mouse 11 Liver 150128cctsa14_2 Organ:Liver | Diet Assignment:Control Chow SUBJECT_SAMPLE_FACTORS Control Mouse 90 Liver 150128cctsa47_1 Organ:Liver | Diet Assignment:Control Chow SUBJECT_SAMPLE_FACTORS Biorec 1 liver 150129cctsa06_1 Organ:Liver | Diet Assignment:Biorecs - 2 SUBJECT_SAMPLE_FACTORS Biorec 2 liver 150129cctsa07_1 Organ:Liver | Diet Assignment:Biorecs - 2 SUBJECT_SAMPLE_FACTORS Biorec 1 lung 150129cctsa08_2 Organ:Lung | Diet Assignment:Biorecs - 2 SUBJECT_SAMPLE_FACTORS Biorec 2 lung 150129cctsa09_2 Organ:Lung | Diet Assignment:Biorecs - 2 SUBJECT_SAMPLE_FACTORS Very High Fat Mouse 45 Liver 150128cctsa35_1 Organ:Liver | Diet Assignment:Very High Fat Chow SUBJECT_SAMPLE_FACTORS Very High Fat Mouse 92 Liver 150128cctsa30_1 Organ:Liver | Diet Assignment:Very High Fat Chow SUBJECT_SAMPLE_FACTORS Very High Fat Mouse 2 Liver 150128cctsa45_1 Organ:Liver | Diet Assignment:Very High Fat Chow SUBJECT_SAMPLE_FACTORS Very High Fat Mouse 64 Liver 150128cctsa37_1 Organ:Liver | Diet Assignment:Very High Fat Chow SUBJECT_SAMPLE_FACTORS Control Mouse 57 Kidney 150127cctsa45_1 Organ:Kidney | Diet Assignment:Control Chow SUBJECT_SAMPLE_FACTORS Control Mouse 11 Kidney 150127cctsa38_1 Organ:Kidney | Diet Assignment:Control Chow SUBJECT_SAMPLE_FACTORS Control Mouse 78 Kidney 150128cctsa13_2 Organ:Kidney | Diet Assignment:Control Chow SUBJECT_SAMPLE_FACTORS Control Mouse 90 Kidney 150128cctsa08_2 Organ:Kidney | Diet Assignment:Control Chow SUBJECT_SAMPLE_FACTORS Control Mouse 49 Kidney 150128cctsa23_1 Organ:Kidney | Diet Assignment:Control Chow SUBJECT_SAMPLE_FACTORS Control Mouse 82 Kidney 150128cctsa18_2 Organ:Kidney | Diet Assignment:Control Chow SUBJECT_SAMPLE_FACTORS Control Mouse 26 Kidney 150128cctsa27_1 Organ:Kidney | Diet Assignment:Control Chow SUBJECT_SAMPLE_FACTORS Control Mouse 70 Kidney 150128cctsa25_1 Organ:Kidney | Diet Assignment:Control Chow SUBJECT_SAMPLE_FACTORS High Fat Mouse 82 Liver 150127cctsa33_1 Organ:Liver | Diet Assignment:High Fat Chow SUBJECT_SAMPLE_FACTORS Control Mouse 54 Kidney 150128cctsa29_1 Organ:Kidney | Diet Assignment:Control Chow SUBJECT_SAMPLE_FACTORS High Fat Mouse 1 Liver 150127cctsa50_3 Organ:Liver | Diet Assignment:High Fat Chow SUBJECT_SAMPLE_FACTORS High Fat Mouse 92 Liver 150127cctsa49_3 Organ:Liver | Diet Assignment:High Fat Chow SUBJECT_SAMPLE_FACTORS High Fat Mouse 1 Lung 150129cctsa01_1 Organ:Lung | Diet Assignment:High Fat Chow SUBJECT_SAMPLE_FACTORS High Fat Mouse 70 Lung 150128cctsa26_1 Organ:Lung | Diet Assignment:High Fat Chow SUBJECT_SAMPLE_FACTORS High Fat Mouse 82 Lung 150128cctsa50_1 Organ:Lung | Diet Assignment:High Fat Chow SUBJECT_SAMPLE_FACTORS Control Mouse 82 Lung 150127cctsa34_1 Organ:Lung | Diet Assignment:Control Chow SUBJECT_SAMPLE_FACTORS Control Mouse 90 Lung 150127cctsa29_1 Organ:Lung | Diet Assignment:Control Chow SUBJECT_SAMPLE_FACTORS Biorec 2 kidney 150129cctsa11_1 Organ:Kidney | Diet Assignment:Biorecs - 2 SUBJECT_SAMPLE_FACTORS Biorec 1 kidney 150129cctsa10_2 Organ:Kidney | Diet Assignment:Biorecs - 2 SUBJECT_SAMPLE_FACTORS Control Mouse 54 Lung 150128cctsa20_1 Organ:Lung | Diet Assignment:Control Chow SUBJECT_SAMPLE_FACTORS Control Mouse 78 Lung 150128cctsa09_2 Organ:Lung | Diet Assignment:Control Chow SUBJECT_SAMPLE_FACTORS Control Mouse 26 Lung 150127cctsa48_1 Organ:Lung | Diet Assignment:Control Chow SUBJECT_SAMPLE_FACTORS Control Mouse 49 Lung 150127cctsa41_1 Organ:Lung | Diet Assignment:Control Chow SUBJECT_SAMPLE_FACTORS High Fat Mouse 69 Lung 150127cctsa36_1 Organ:Lung | Diet Assignment:High Fat Chow SUBJECT_SAMPLE_FACTORS Control Mouse 57 Lung 150128cctsa49_1 Organ:Lung | Diet Assignment:Control Chow SUBJECT_SAMPLE_FACTORS Control Mouse 70 Lung 150128cctsa44_2 Organ:Lung | Diet Assignment:Control Chow SUBJECT_SAMPLE_FACTORS Control Mouse 11 Lung 150128cctsa32_1 Organ:Lung | Diet Assignment:Control Chow SUBJECT_SAMPLE_FACTORS High Fat Mouse 92 Lung 150128cctsa16_2 Organ:Lung | Diet Assignment:High Fat Chow SUBJECT_SAMPLE_FACTORS High Fat Mouse 55 Lung 150128cctsa07_2 Organ:Lung | Diet Assignment:High Fat Chow SUBJECT_SAMPLE_FACTORS High Fat Mouse 59 Lung 150127cctsa40_1 Organ:Lung | Diet Assignment:High Fat Chow SUBJECT_SAMPLE_FACTORS High Fat Mouse 87 Lung 150127cctsa37_1 Organ:Lung | Diet Assignment:High Fat Chow SUBJECT_SAMPLE_FACTORS Very High Fat Mouse 2 Lung 150128cctsa46_1 Organ:Lung | Diet Assignment:Very High Fat Chow SUBJECT_SAMPLE_FACTORS Very High Fat Mouse 70 Lung 150129cctsa02_1 Organ:Lung | Diet Assignment:Very High Fat Chow SUBJECT_SAMPLE_FACTORS Very High Fat Mouse 80 Lung 150128cctsa40_1 Organ:Lung | Diet Assignment:Very High Fat Chow SUBJECT_SAMPLE_FACTORS Very High Fat Mouse 31 Lung 150128cctsa42_1 Organ:Lung | Diet Assignment:Very High Fat Chow SUBJECT_SAMPLE_FACTORS Very High Fat Mouse 64 Lung 150128cctsa21_1 Organ:Lung | Diet Assignment:Very High Fat Chow SUBJECT_SAMPLE_FACTORS Very High Fat Mouse 45 Lung 150128cctsa31_1 Organ:Lung | Diet Assignment:Very High Fat Chow SUBJECT_SAMPLE_FACTORS Very High Fat Mouse 86 Lung 150127cctsa39_1 Organ:Lung | Diet Assignment:Very High Fat Chow SUBJECT_SAMPLE_FACTORS Very High Fat Mouse 92 Lung 150127cctsa44_1 Organ:Lung | Diet Assignment:Very High Fat Chow SUBJECT_SAMPLE_FACTORS Very High Fat Mouse 86 Liver 150128cctsa17_2 Organ:Liver | Diet Assignment:Very High Fat Chow SUBJECT_SAMPLE_FACTORS Very High Fat Mouse 31 Liver 150128cctsa22_1 Organ:Liver | Diet Assignment:Very High Fat Chow SUBJECT_SAMPLE_FACTORS Very High Fat Mouse 45 Liver 150127cctsa43_1 Organ:Liver | Diet Assignment:Very High Fat Chow SUBJECT_SAMPLE_FACTORS Very High Fat Mouse 80 Liver 150128cctsa10_2 Organ:Liver | Diet Assignment:Very High Fat Chow SUBJECT_SAMPLE_FACTORS Very High Fat Mouse 97 Liver 150127cctsa32_1 Organ:Liver | Diet Assignment:Very High Fat Chow SUBJECT_SAMPLE_FACTORS Very High Fat Mouse 92 Kidney 150127cctsa35_1 Organ:Kidney | Diet Assignment:Very High Fat Chow SUBJECT_SAMPLE_FACTORS High Fat Mouse 87 Kidney 150128cctsa43_1 Organ:Kidney | Diet Assignment:High Fat Chow SUBJECT_SAMPLE_FACTORS High Fat Mouse 69 Kidney 150128cctsa38_1 Organ:Kidney | Diet Assignment:High Fat Chow SUBJECT_SAMPLE_FACTORS High Fat Mouse 1 Kidney 150128cctsa33_1 Organ:Kidney | Diet Assignment:High Fat Chow SUBJECT_SAMPLE_FACTORS High Fat Mouse 59 Kidney 150128cctsa19_2 Organ:Kidney | Diet Assignment:High Fat Chow SUBJECT_SAMPLE_FACTORS High Fat Mouse 55 Kidney 150128cctsa15_2 Organ:Kidney | Diet Assignment:High Fat Chow SUBJECT_SAMPLE_FACTORS High Fat Mouse 70 Kidney 150128cctsa11_2 Organ:Kidney | Diet Assignment:High Fat Chow SUBJECT_SAMPLE_FACTORS High Fat Mouse 82 Kidney 150127cctsa31_1 Organ:Kidney | Diet Assignment:High Fat Chow SUBJECT_SAMPLE_FACTORS Very High Fat Mouse 64 Kidney 150128cctsa48_1 Organ:Kidney | Diet Assignment:Very High Fat Chow SUBJECT_SAMPLE_FACTORS Very High Fat Mouse 45 Kidney 150128cctsa39_1 Organ:Kidney | Diet Assignment:Very High Fat Chow SUBJECT_SAMPLE_FACTORS Very High Fat Mouse 80 Kidney 150128cctsa28_1 Organ:Kidney | Diet Assignment:Very High Fat Chow SUBJECT_SAMPLE_FACTORS Very High Fat Mouse 86 Kidney 150128cctsa24_1 Organ:Kidney | Diet Assignment:Very High Fat Chow SUBJECT_SAMPLE_FACTORS Very High Fat Mouse 97 Kidney 150128cctsa12_2 Organ:Kidney | Diet Assignment:Very High Fat Chow SUBJECT_SAMPLE_FACTORS Very High Fat Mouse 70 Kidney 150128cctsa06_2 Organ:Kidney | Diet Assignment:Very High Fat Chow SUBJECT_SAMPLE_FACTORS Very High Fat Mouse 31 Kidney 150128cctsa05_3 Organ:Kidney | Diet Assignment:Very High Fat Chow SUBJECT_SAMPLE_FACTORS Very High Fat Mouse 2 Kidney 150128cctsa02_3 Organ:Kidney | Diet Assignment:Very High Fat Chow #COLLECTION CO:COLLECTION_SUMMARY C57BL/6 mice, 6-7 weeks of age upon diet assignment were fed for 150 days and CO:COLLECTION_SUMMARY weighed daily. Mice were euthanized with an overdose of pentobarbital IP and CO:COLLECTION_SUMMARY lungs were flash frozen. 6 mg of lung tissue was extracted for GC-TOFMS and CO:COLLECTION_SUMMARY HILIC-QTOFMS analysis. CO:SAMPLE_TYPE Tissue #TREATMENT TR:TREATMENT_SUMMARY Male C57BL/6N mice (6-7 weeks of age) were provided ad libitum access to one of TR:TREATMENT_SUMMARY three diets for 150 days: low fat (10% kcals) control (CTRL) chow, high fat (45% TR:TREATMENT_SUMMARY kcals) with sugar (HFS) chow or very high (60% kcals) fat (VHF) chow. Body TR:TREATMENT_SUMMARY weight and food intake were measured daily. TR:TREATMENT_DOSEDURATION 150 Days #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 1. Weigh 50 mg tissue sample in to a 25 ml conical polypropylene centrifuge SP:SAMPLEPREP_SUMMARY tube. 2. Add 2.5mL extraction solvent to the tissue sample and homogenize for 45 SP:SAMPLEPREP_SUMMARY seconds ensuring that sample resembles a powder. In between samples, clean the SP:SAMPLEPREP_SUMMARY homogenizer in solutions of methanol, acetone, water, and the extraction SP:SAMPLEPREP_SUMMARY solvent. 3. Centrifuge the samples at 2500 rpm. for 5 minutes. Aliquot 2 X SP:SAMPLEPREP_SUMMARY 500μl supernatant, one for analysis and one for a backup sample. Store backup SP:SAMPLEPREP_SUMMARY aliquot in the -20°C freezer. 4. Evaporate one 500μl aliquot of the sample in SP:SAMPLEPREP_SUMMARY the Labconco Centrivap cold trap concentrator to complete dryness 5. The dried SP:SAMPLEPREP_SUMMARY aliquot is then re-suspended with 500l 50% acetonitrile (degassed as given) 6. SP:SAMPLEPREP_SUMMARY Centrifuge for 2 min at 14000 rcf using the centrifuge Eppendorf 5415. 7. Remove SP:SAMPLEPREP_SUMMARY supernatant to a new Eppendorff tube. 8. Evaporate the supernatant to dryness in SP:SAMPLEPREP_SUMMARY the the Labconco Centrivap cold trap concentrator. 9. Submit to derivatization. SP:SAMPLEPREP_PROTOCOL_FILENAME SOP Extraction of Mammalian Tissue Samples.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Leco Pegasus 4D 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 4D GCxGC TOF MS:INSTRUMENT_TYPE GC x 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 150128cctsa03_3 150128cctsa34_1 150128cctsa36_1 150128cctsa41_1 150127cctsa30_1 150127cctsa42_1 150127cctsa46_1 150127cctsa47_1 150128cctsa01_3 150128cctsa04_3 150128cctsa14_2 150128cctsa47_1 150129cctsa06_1 150129cctsa07_1 150129cctsa08_2 150129cctsa09_2 150128cctsa35_1 150128cctsa30_1 150128cctsa45_1 150128cctsa37_1 150127cctsa45_1 150127cctsa38_1 150128cctsa13_2 150128cctsa08_2 150128cctsa23_1 150128cctsa18_2 150128cctsa27_1 150128cctsa25_1 150127cctsa33_1 150128cctsa29_1 150127cctsa50_3 150127cctsa49_3 150129cctsa01_1 150128cctsa26_1 150128cctsa50_1 150127cctsa34_1 150127cctsa29_1 150129cctsa11_1 150129cctsa10_2 150128cctsa20_1 150128cctsa09_2 150127cctsa48_1 150127cctsa41_1 150127cctsa36_1 150128cctsa49_1 150128cctsa44_2 150128cctsa32_1 150128cctsa16_2 150128cctsa07_2 150127cctsa40_1 150127cctsa37_1 150128cctsa46_1 150129cctsa02_1 150128cctsa40_1 150128cctsa42_1 150128cctsa21_1 150128cctsa31_1 150127cctsa39_1 150127cctsa44_1 150128cctsa17_2 150128cctsa22_1 150127cctsa43_1 150128cctsa10_2 150127cctsa32_1 150127cctsa35_1 150128cctsa43_1 150128cctsa38_1 150128cctsa33_1 150128cctsa19_2 150128cctsa15_2 150128cctsa11_2 150127cctsa31_1 150128cctsa48_1 150128cctsa39_1 150128cctsa28_1 150128cctsa24_1 150128cctsa12_2 150128cctsa06_2 150128cctsa05_3 150128cctsa02_3 Factors Organ:Liver | Diet Assignment:High Fat Chow Organ:Liver | Diet Assignment:High Fat Chow Organ:Liver | Diet Assignment:High Fat Chow Organ:Liver | Diet Assignment:High Fat Chow Organ:Liver | Diet Assignment:Control Chow Organ:Liver | Diet Assignment:Control Chow Organ:Liver | Diet Assignment:Control Chow Organ:Liver | Diet Assignment:Control Chow Organ:Liver | Diet Assignment:Control Chow Organ:Liver | Diet Assignment:Control Chow Organ:Liver | Diet Assignment:Control Chow Organ:Liver | Diet Assignment:Control Chow Organ:Liver | Diet Assignment:Biorecs - 2 Organ:Liver | Diet Assignment:Biorecs - 2 Organ:Lung | Diet Assignment:Biorecs - 2 Organ:Lung | Diet Assignment:Biorecs - 2 Organ:Liver | Diet Assignment:Very High Fat Chow Organ:Liver | Diet Assignment:Very High Fat Chow Organ:Liver | Diet Assignment:Very High Fat Chow Organ:Liver | Diet Assignment:Very High Fat Chow Organ:Kidney | Diet Assignment:Control Chow Organ:Kidney | Diet Assignment:Control Chow Organ:Kidney | Diet Assignment:Control Chow Organ:Kidney | Diet Assignment:Control Chow Organ:Kidney | Diet Assignment:Control Chow Organ:Kidney | Diet Assignment:Control Chow Organ:Kidney | Diet Assignment:Control Chow Organ:Kidney | Diet Assignment:Control Chow Organ:Liver | Diet Assignment:High Fat Chow Organ:Kidney | Diet Assignment:Control Chow Organ:Liver | Diet Assignment:High Fat Chow Organ:Liver | Diet Assignment:High Fat Chow Organ:Lung | Diet Assignment:High Fat Chow Organ:Lung | Diet Assignment:High Fat Chow Organ:Lung | Diet Assignment:High Fat Chow Organ:Lung | Diet Assignment:Control Chow Organ:Lung | Diet Assignment:Control Chow Organ:Kidney | Diet Assignment:Biorecs - 2 Organ:Kidney | Diet Assignment:Biorecs - 2 Organ:Lung | Diet Assignment:Control Chow Organ:Lung | Diet Assignment:Control Chow Organ:Lung | Diet Assignment:Control Chow Organ:Lung | Diet Assignment:Control Chow Organ:Lung | Diet Assignment:High Fat Chow Organ:Lung | Diet Assignment:Control Chow Organ:Lung | Diet Assignment:Control Chow Organ:Lung | Diet Assignment:Control Chow Organ:Lung | Diet Assignment:High Fat Chow Organ:Lung | Diet Assignment:High Fat Chow Organ:Lung | Diet Assignment:High Fat Chow Organ:Lung | Diet Assignment:High Fat Chow Organ:Lung | Diet Assignment:Very High Fat Chow Organ:Lung | Diet Assignment:Very High Fat Chow Organ:Lung | Diet Assignment:Very High Fat Chow Organ:Lung | Diet Assignment:Very High Fat Chow Organ:Lung | Diet Assignment:Very High Fat Chow Organ:Lung | Diet Assignment:Very High Fat Chow Organ:Lung | Diet Assignment:Very High Fat Chow Organ:Lung | Diet Assignment:Very High Fat Chow Organ:Liver | Diet Assignment:Very High Fat Chow Organ:Liver | Diet Assignment:Very High Fat Chow Organ:Liver | Diet Assignment:Very High Fat Chow Organ:Liver | Diet Assignment:Very High Fat Chow Organ:Liver | Diet Assignment:Very High Fat Chow Organ:Kidney | Diet Assignment:Very High Fat Chow Organ:Kidney | Diet Assignment:High Fat Chow Organ:Kidney | Diet Assignment:High Fat Chow Organ:Kidney | Diet Assignment:High Fat Chow Organ:Kidney | Diet Assignment:High Fat Chow Organ:Kidney | Diet Assignment:High Fat Chow Organ:Kidney | Diet Assignment:High Fat Chow Organ:Kidney | Diet Assignment:High Fat Chow Organ:Kidney | Diet Assignment:Very High Fat Chow Organ:Kidney | Diet Assignment:Very High Fat Chow Organ:Kidney | Diet Assignment:Very High Fat Chow Organ:Kidney | Diet Assignment:Very High Fat Chow Organ:Kidney | Diet Assignment:Very High Fat Chow Organ:Kidney | Diet Assignment:Very High Fat Chow Organ:Kidney | Diet Assignment:Very High Fat Chow Organ:Kidney | Diet Assignment:Very High Fat Chow xylulose 955 2173 1574 1120 1950 3653 2299 3352 2286 2088 1859 1267 1088 639 409 222 1105 1678 640 1835 1569 2026 529 834 2133 1556 3124 692 2042 2101 1387 1641 184 269 129 310 289 518 61 249 169 418 242 121 184 580 245 216 184 282 246 146 229 192 125 312 208 257 300 2316 2027 2067 857 2004 1747 490 1387 1288 1181 1452 2087 2186 1077 955 835 1148 1376 1388 1949 1819 xylose 1080 1950 921 2127 2539 3383 2490 3124 1070 1501 1708 822 1123 844 605 1476 1471 771 1507 1884 1345 1486 776 419 1176 1843 2281 1590 1695 1161 978 756 542 956 741 882 915 815 261 411 896 799 814 788 580 469 449 738 446 828 607 472 690 1202 522 413 756 883 503 2251 1483 1862 1457 1275 2963 475 1410 1318 358 4486 855 3449 2143 1393 1041 938 2527 2774 1242 457 xylonolactone 573 528 725 352 544 815 753 821 464 381 647 305 63 258 68 85 475 768 512 504 383 335 92 241 544 819 366 199 762 521 315 465 102 80 57 116 127 67 199 41 135 161 129 179 102 270 109 99 134 125 205 93 157 86 119 131 111 91 129 358 909 467 441 695 1393 378 247 467 1635 2027 546 5194 852 302 698 286 674 2620 208 760 xylonic acid isomer 685 1543 1060 1225 702 1706 737 856 541 1241 761 317 174 141 127 186 1020 1422 641 955 408 464 388 196 266 244 1952 444 597 205 581 445 23 209 1010 514 554 181 83 1327 332 834 670 614 417 404 434 239 681 896 841 696 1271 451 853 748 101 702 1134 1224 1745 810 823 1356 1172 252 316 243 160 381 259 669 201 215 217 250 240 162 338 439 xylitol 6145 17534 10665 11491 11317 15217 12837 18540 15793 8560 16090 3545 603 552 420 590 14682 10672 8124 15164 5090 6221 1727 2514 5483 5933 15840 2868 12771 7923 7751 10060 336 1377 1206 541 377 496 87 656 745 489 570 361 350 2337 305 946 448 541 733 465 904 1181 359 470 687 567 784 19286 13503 9946 9764 9995 8646 1106 3142 2846 2967 5994 5017 5687 4499 4441 4886 6651 5470 6566 6498 4557 xanthosine 1352 4918 1686 3392 1850 1595 2119 2494 2526 1782 2163 189 99 40 54 91 2173 2561 1856 6046 468 413 141 206 393 387 3723 232 2291 700 1667 1491 87 176 160 118 94 79 88 141 141 155 152 102 76 142 138 184 125 159 126 94 170 148 56 142 149 110 171 2222 3157 1196 2482 1534 383 199 231 308 132 431 527 408 189 349 239 84 423 397 454 439 xanthine 12702 25444 18419 18031 17426 13395 11370 15947 15086 14926 12912 11698 94 102 126 111 15977 24900 12744 24026 15670 15487 5926 8078 22832 17714 25896 8692 15810 26473 16369 17638 4603 18967 7434 5541 10662 79 64 7874 10749 8693 6099 3477 5680 4912 4623 13341 5510 4797 9035 3430 8253 9187 2482 7684 5528 5866 6617 23833 24276 16421 16201 16804 13274 4432 12236 12438 11615 15001 23723 14468 14104 12503 12502 11471 17738 13475 20890 16878 valine 61472 132100 117490 139402 117579 102278 71072 103737 79208 69647 93354 187118 144809 110962 69818 163830 125962 203268 122246 120258 109277 153657 46361 47557 243801 185005 148026 54726 119301 222926 119196 89286 49930 76700 70599 43123 44516 143309 730 54470 75443 63740 46368 53524 40254 38647 40080 56274 26946 55622 59290 37747 67285 78908 35026 37268 51476 43562 53786 155190 153684 128929 88428 130293 156829 44240 115724 127085 105559 130843 216694 136075 155961 96841 79670 113251 161376 71786 114870 91294 uridine 15250 26969 15273 16341 13990 19029 10905 16673 15488 21386 18496 12347 267 260 373 382 17591 19812 12181 19450 16320 19678 9112 10455 23526 22359 18259 11853 16211 28971 16148 11959 856 2585 1231 825 1354 285 220 1257 2412 2559 975 269 1357 8847 1082 2068 689 588 1252 545 1359 1542 567 1046 690 683 676 18054 23125 12292 23041 12054 22192 6924 16738 19568 21178 20674 21406 18462 17264 13593 14438 15861 25184 17882 21937 28487 uric acid 357 598 717 644 377 230 311 325 454 178 374 1353 16649 11954 11848 18213 551 783 1303 883 2858 1992 886 865 2361 2229 313 1771 503 4358 421 515 1599 6684 4954 1133 1814 17386 85 5521 10805 4858 1693 1564 1779 520 1224 5829 1489 2118 2591 1698 5152 16021 1116 1974 5281 2109 4915 555 704 557 640 569 3237 600 1860 2012 2059 6215 2830 6545 1823 3998 3257 2151 3124 6560 3457 3466 urea 188914 245219 284244 204081 186368 180197 170802 145417 160719 184196 294427 372830 243291 167743 164729 86778 185869 369131 218211 251515 246552 487272 261328 171994 439716 46236 243213 366837 261724 518370 195862 156834 182936 313505 213607 139530 227672 271140 2053 290033 249397 150411 142987 208891 156154 117393 187532 187275 119304 214388 255447 199286 205153 327821 179265 233841 225213 162756 147338 282031 267400 197471 242438 204282 355262 106815 228987 370475 337372 375914 380842 432957 326709 305671 378713 353735 411022 646070 360903 292295 uracil 1802 6892 3762 5198 5772 4298 2472 4124 1763 4095 1397 34055 101 97 95 135 3675 4831 4011 5060 28333 31571 15012 15453 38073 34466 6924 23695 3158 39321 2625 4530 5855 22177 12257 7189 8843 91 83 10191 14704 8794 6186 4327 7852 15198 6304 17428 2382 7223 12095 4422 13786 18223 4063 8452 7425 5732 9833 6192 6855 4113 1696 8129 26466 7510 20720 21908 17981 27488 37766 26393 29408 18955 17763 20159 26218 18334 27758 21896 UDP-N-acetylglucosamine 1057 744 1386 1664 751 769 946 782 654 1115 1100 62 60 47 57 125 1299 1710 1323 1184 138 112 159 37 96 141 1201 195 1174 190 930 1046 161 429 387 268 155 51 124 418 588 165 140 184 138 104 183 441 229 280 283 184 481 707 162 240 326 159 319 1317 1020 1332 769 656 157 73 118 127 199 150 99 147 106 218 206 150 92 194 70 106 UDP-glucuronic acid 2563 3101 3999 3649 1314 2230 1352 1996 1274 3825 3009 2015 278 252 205 322 2920 3490 2383 2979 5878 3238 1560 2353 7734 5160 2766 2553 1153 2498 1174 1333 346 1182 676 347 441 262 66 457 941 656 547 267 317 1953 145 618 387 497 475 293 506 882 266 396 389 260 810 3604 4270 1558 2781 1656 5517 1010 4169 1807 3982 5348 4854 4351 2157 4987 3974 4298 3625 5403 6430 8411 UDP GlcNAc 605 559 894 868 526 594 538 482 446 442 788 35 66 64 24 48 517 1016 699 724 396 251 117 178 420 367 891 205 322 553 497 560 127 369 174 122 136 32 124 264 392 166 87 107 107 105 50 23 101 153 114 107 324 431 112 181 161 117 259 778 705 805 699 565 503 116 321 373 100 459 496 458 291 254 269 331 384 450 317 484 tyrosine 17285 23847 23074 39000 27621 19537 19035 22929 22636 16814 18728 54720 35999 30116 21809 41853 21560 57271 22156 31324 44587 46819 17297 23730 79146 62278 35338 29871 27044 90451 28991 16490 8718 24297 17044 7263 7215 35404 179 11079 14754 10358 8467 8494 7642 13426 5756 10470 7403 10025 9786 7928 10830 18570 5571 8331 11439 7772 16543 35539 39179 26327 20079 29672 66472 12225 34390 48782 38264 86163 78736 80203 44145 38589 48044 43757 56045 77049 62317 43285 tryptophan 8996 13124 13609 16132 12676 10226 7899 11615 12166 10544 11227 17035 43783 38074 31574 48689 11811 18940 9728 16335 15639 15931 4893 7248 30036 22405 22432 9440 11700 32751 12649 10093 7135 12066 13068 5632 5869 41666 142 7567 7614 8655 5536 9116 6128 3886 4964 6504 6075 8303 5236 6154 5636 11858 5160 5613 8043 5777 9962 15812 18590 10900 11404 12999 24299 3842 12544 14195 12457 21551 31211 20864 15107 12343 16348 16649 21618 14604 20651 15773 trans-4-hydroxyproline 136 198 256 152 126 151 158 172 137 205 156 373 1248 726 433 808 129 259 135 131 453 666 170 131 517 296 221 196 219 603 121 153 133 323 189 166 338 876 170 194 235 227 154 178 138 131 137 243 131 183 234 169 185 281 153 202 190 215 215 220 162 156 139 149 279 149 261 268 347 289 441 291 348 224 255 169 179 300 327 251 tocopherol gamma 157 177 269 121 152 92 131 165 141 115 81 103 799 652 746 910 337 205 193 192 188 85 149 93 1083 104 206 137 113 261 130 255 107 167 108 107 91 848 117 124 90 107 85 102 90 157 110 147 99 94 135 142 131 139 130 174 98 124 163 285 162 179 146 143 300 103 265 147 197 178 421 262 163 248 259 410 189 225 550 184 tocopherol alpha 9203 4810 11805 5689 14319 18376 18118 26369 20437 18181 20281 318 3208 2706 3131 3627 12724 4879 5680 5824 1726 1046 734 335 2475 1851 28330 861 3749 1018 7224 14864 572 3171 1500 1560 1157 2682 70 1846 1488 544 957 972 389 670 424 2688 966 1251 1348 698 735 3090 407 926 1248 745 1589 14126 7071 10039 4459 6346 1574 1258 2343 1465 1947 1601 1602 999 1280 1995 2775 4011 2089 1588 1580 920 thymidine 202 255 256 279 237 258 248 264 184 181 254 271 200 167 124 200 222 288 226 280 298 269 264 175 298 234 319 258 232 286 186 179 241 43 654 473 739 166 166 300 246 229 502 501 199 211 272 541 220 585 433 275 437 485 346 364 341 515 417 266 409 269 307 275 141 221 218 250 242 333 222 413 226 252 250 291 298 366 253 247 threonine 17634 35741 31667 27975 27078 24886 19066 21688 20910 18920 22794 69911 29287 17436 18082 31125 27963 53881 24936 32874 38890 58779 15850 19378 90067 62172 35421 23408 25369 79215 22493 17739 16112 38762 25220 13551 16367 30188 13070 18319 27332 15215 18908 15712 12162 16092 12063 25427 10598 19392 21410 13787 24757 29602 10865 15238 15955 15646 20301 38635 40331 30537 23987 26200 47857 17250 38095 44383 43076 49779 71251 49285 53999 33624 34545 39141 52179 29007 44359 35752 threonic acid 755 773 1002 833 603 584 659 1216 542 581 811 743 1941 1597 1187 1695 845 1029 1207 588 911 1189 348 381 1171 845 836 539 496 1188 463 509 8283 4608 9975 6028 6724 2236 153 5788 2390 4126 5267 4210 4480 472 3231 4980 4970 6363 7066 7863 7401 3826 5499 4587 8736 4798 7025 737 835 891 864 490 1401 367 812 652 674 1195 945 669 707 809 852 1048 1221 1033 1497 930 threitol 107 7658 160 122 3657 106 266 193 80 75 148 154 517 397 376 365 141 125 96 7053 106 114 119 91 149 173 113 193 4679 184 96 92 149 178 127 361 76 492 78 91 127 80 69 86 104 115 99 106 72 96 67 167 130 139 107 115 165 112 114 226 84 121 101 104 244 99 133 112 158 390 203 398 977 177 277 183 159 479 199 108 taurine 288364 402366 140495 413922 606675 597015 562262 546029 475911 349934 445882 136709 3327 2404 506 2072 146961 301103 512544 133590 248715 59552 76544 145285 150933 239866 306971 109699 421526 79452 427595 369405 73407 183198 182915 101605 32724 761 149 117191 260015 155556 110757 68489 64811 74641 78972 216565 90712 106694 185058 72437 343524 140277 25361 107297 81436 33310 189810 207472 266384 277198 258354 353239 263513 51155 62718 78139 166088 205184 157705 158955 163161 114598 118015 93276 328042 279020 252086 525511 tartaric acid 224 200 68 71 76 110 55 51 53 60 74 202 66 686 56 71 154 58 65 31 174 157 66 259 2132 115 85 355 316 177 130 57 115 100 58 131 173 212 62 43 54 161 265 512 53 207 187 79 187 303 380 123 113 75 36 62 145 218 143 79 96 158 78 167 3421 499 260 601 4639 7147 61 16388 95 474 2901 89 1339 10049 100 124 sulfuric acid 2056 3189 378 653 2856 5373 2227 3316 5554 1537 1106 387 119 87 87 71 306 769 2872 305 410 378 110 622 144 144 953 379 6311 113 21240 23256 1188 394 894 416 840 92 85 3220 6175 12117 1016 771 5239 428 2074 594 618 4158 1942 370 2203 304 989 771 2018 1499 952 1517 828 1389 205 24755 702 1251 127 380 160 952 118 1250 1650 333 220 387 503 2899 483 3118 sucrose 4556 5831 1470 2382 61 82 136 264 233 121 80 57 389 124 20 153 257 427 121 130 36 71 79 150 173 279 5008 87 135 114 353 305 218 153 190 27 229 175 171 228 96 54 129 40 63 72 195 144 161 1268 22752 229 157 68 168 64 250 138 80 135 214 152 94 160 332 105 540 1759 14117 1355 342 1836 234 67 477 436 215 786 261 215 succinic acid 214 635 648 426 350 841 669 398 369 298 688 382 1873 1436 1399 2179 369 384 264 315 32 288 193 258 660 852 305 18 479 358 369 883 526 352 873 390 111 1825 526 163 255 282 247 1227 323 590 341 689 242 788 197 823 300 593 1583 422 555 551 527 745 273 499 608 231 454 150 248 371 693 435 1187 703 409 154 449 240 516 455 372 377 succinate semialdehyde 135 666 612 679 645 1545 517 639 1130 767 689 573 405 204 506 539 342 642 230 376 444 615 432 242 602 674 1106 303 420 879 744 350 574 1065 531 510 362 350 392 689 512 349 479 463 343 325 369 567 596 461 688 279 294 1167 334 368 417 394 416 563 416 437 312 454 385 362 331 495 436 407 420 402 628 458 494 397 371 301 357 400 stearic acid 215503 353762 227040 288245 182384 209860 153482 163328 151656 187149 210560 147232 211733 134873 162885 325315 218044 298392 233398 241806 130634 131047 163636 111173 222975 216943 251391 143653 164875 227673 136597 142282 239933 316478 229923 129550 151437 223375 221840 240125 324542 141733 135992 113888 233390 154536 166019 253921 238814 133612 206313 231012 209387 276124 236634 245388 205800 137641 133990 260740 371271 185651 253740 155455 154087 170226 157634 181278 227264 232644 244973 173041 208764 185051 253664 267411 199847 164730 152703 122500 squalene 1196 941 2726 916 563 238 401 562 829 588 617 508 152 489 523 811 1237 833 2379 1012 685 184 154 153 395 229 1281 165 1433 45 1472 567 1293 311 266 270 304 319 602 317 242 179 287 235 127 353 334 218 258 211 261 120 140 436 195 590 266 148 276 2341 1372 1039 726 418 316 170 383 322 230 290 808 254 204 698 138 290 354 284 441 257 spermidine 217 296 368 385 231 245 500 461 368 176 348 408 85 131 93 121 233 459 249 478 179 248 116 103 306 214 549 134 529 192 532 318 749 110 362 321 242 110 72 159 205 376 286 1030 249 124 111 196 15 353 155 635 87 236 573 131 479 470 273 488 2303 763 428 605 176 69 175 147 151 303 367 198 232 206 184 140 243 341 369 189 sorbitol 19145 43221 23968 28612 21785 10807 12867 16737 22606 22389 22279 9631 1930 1268 816 3330 20664 23709 11075 38157 7782 12761 3778 5150 11284 9501 24032 5434 23737 19138 13894 27217 1113 1211 1322 479 838 1697 296 372 729 982 836 1338 816 2084 608 357 931 383 961 426 1287 966 625 592 1491 1426 1191 28755 20732 13451 20957 9587 17979 6282 3986 11444 21185 60931 20597 18382 14895 13288 16011 26443 7570 31099 16007 6199 shikimic acid 2379 2255 15194 1548 1493 1555 501 433 427 3481 4703 674 308 1986 703 506 6902 2536 2321 3654 436 413 296 561 617 2569 6050 451 2482 1512 805 424 143 301 192 286 207 332 110 199 342 170 154 192 169 292 181 242 221 136 125 274 265 344 405 242 318 157 187 2113 9413 1006 1623 1281 1253 287 897 649 1333 1319 2311 4673 1608 876 701 909 920 769 1158 542 serine 28360 44094 52992 40491 35062 39921 33439 34873 32102 28576 39697 164608 27151 16114 12774 29308 35733 86040 29286 45415 90852 139355 39280 45475 235857 141635 51302 58201 37000 192813 32629 27104 28483 78903 57566 29311 32968 27292 592 38270 55532 28418 36107 28012 26068 38372 25365 48779 20737 35330 32936 25978 44493 64787 21802 33866 32604 29592 32867 64665 57528 42381 33895 44714 97198 37944 99389 107096 99138 122431 181442 109556 129116 82340 78023 89887 124535 80445 101484 80659 sebacic acid, di(2-octyl) ester 1310 1261 1273 1195 1082 1061 1124 987 1320 1333 1121 924 1019 952 1150 1090 1103 1143 1013 1174 1129 1051 1096 1022 1232 1099 1299 1252 1169 1256 1125 1137 895 1211 907 1108 1055 975 1030 1221 1084 1054 1039 1065 963 946 1065 1015 1102 951 1008 963 943 1112 818 1238 1128 969 1124 1367 1556 1328 1281 1180 1014 972 1000 1050 1145 1149 1099 1115 879 1248 1336 1247 1152 1137 1006 1274 ribulose-5-phosphate 380 291 408 687 198 161 433 330 553 404 491 71 81 128 60 41 383 360 182 432 124 89 150 180 614 158 530 215 444 183 291 394 1309 1076 1223 822 1067 68 60 957 371 817 1047 834 949 122 1405 1135 1477 1340 809 1120 1221 707 528 1121 855 1149 979 347 269 269 387 193 127 130 171 216 257 257 166 140 121 404 265 277 251 333 226 171 ribose-5-phosphate 756 563 189 1257 234 170 423 270 637 437 594 693 104 91 111 100 596 1524 797 263 501 580 311 296 1189 657 787 392 610 761 650 596 613 497 487 694 461 85 63 855 706 944 558 941 503 317 466 412 646 717 263 857 467 578 413 406 511 435 501 801 382 465 779 453 912 180 387 555 725 657 864 486 592 608 616 429 701 739 847 846 ribose 19300 44134 31707 33486 31537 49166 36341 42559 29733 28348 22215 35335 212 153 155 231 23532 45512 17449 48014 39528 53721 9942 20201 61702 37008 48883 16011 45550 61834 31002 34062 790 2061 1132 2258 1773 173 83 1082 1475 2359 1001 538 983 12534 742 1217 695 848 1476 565 1038 878 424 1191 678 1070 1436 47052 38182 45013 23263 46230 33096 11720 27712 29749 30465 31055 58453 42540 49845 22443 20806 30525 37001 30708 47036 39695 ribonic acid 3116 7382 4516 5928 2812 5882 2748 4603 1935 5380 3897 503 142 265 89 342 4331 7671 3511 5103 250 173 250 499 632 563 8868 304 3326 650 2121 1677 92 307 178 154 75 128 90 269 885 180 147 144 156 252 150 199 112 188 152 130 357 764 133 159 130 79 186 4664 7698 2118 3932 4462 298 132 239 746 762 673 818 202 440 505 405 488 472 589 637 223 ribitol 4469 12137 4905 5762 9223 5362 5617 6988 4645 6185 3983 19159 267 340 250 265 4694 9086 2601 8972 36518 33022 7187 12671 31589 32760 10241 9707 5452 43602 5946 6657 679 608 370 786 940 291 65 384 381 1513 1280 808 262 9016 631 474 669 1578 1508 902 465 420 565 911 1094 281 1823 8448 7164 7221 5348 7365 20323 6587 18666 19415 18769 17057 41101 23375 26694 13432 12851 16205 35395 15528 34704 23420 raffinose 4219 25255 16578 19643 18093 23286 21665 13574 4536 3511 11867 58 62 71 57 77 11372 29065 1825 16135 75 56 52 73 74 96 36671 85 26721 69 3173 2440 86 73 69 446 89 59 64 130 85 95 215 82 80 90 95 47 94 68 95 72 44 190 76 86 100 102 113 14585 28764 13999 14271 14052 60 54 57 65 74 90 62 61 48 71 68 72 76 63 45 45 pyruvic acid 2741 2359 2969 2397 2956 2568 5450 5468 4940 1876 3163 6684 674 451 649 618 1997 6216 2354 3267 12936 8814 5984 3300 19095 8916 1447 8332 3470 21035 5494 2669 1634 172 1415 1526 1046 576 628 1906 1560 1095 2060 218 800 5047 89 1086 864 1659 1342 1055 845 706 1089 908 943 1019 1455 2068 1364 5932 3428 2181 5211 1723 4838 7456 8166 2610 10626 5479 3595 6678 8629 4610 7523 7457 12490 10055 pyrophosphate 31910 24633 58419 54629 26441 29292 38294 29435 28490 29559 58105 5094 2596 1127 1329 2631 40820 56634 54248 46790 11732 19539 13238 3891 16075 12360 40138 17268 47214 19602 28262 23098 7184 14482 15701 6004 2728 2042 928 7478 17738 5194 4382 6088 3979 12261 4644 17072 4339 5331 8200 6911 17011 32288 5689 3475 8531 3866 10130 40183 24749 46652 43009 14440 15648 3832 13795 10569 17524 13581 10047 16982 7005 25246 21996 10520 14767 16568 15524 15852 putrescine 466 571 724 485 601 2517 1204 1756 608 495 1273 689 178 146 99 215 868 823 979 724 1703 999 275 502 941 1255 578 354 327 1112 767 1191 224 439 601 298 151 186 70 316 807 778 350 449 159 315 309 506 447 302 306 497 311 435 180 226 139 102 629 1605 570 2064 632 1946 1558 390 1564 553 591 2133 2232 992 2201 812 1010 897 639 1631 1517 1209 p-tolyl glucuronide 97 139 107 161 114 179 131 107 71 131 119 247 1766 80 1163 1469 130 189 95 202 214 276 144 119 252 302 156 616 200 157 146 115 59 64 149 90 96 90 53 77 112 110 109 75 79 144 77 94 80 58 99 74 94 108 90 107 119 80 94 99 121 105 139 160 3392 77 161 338 101 1560 274 3382 445 397 1115 240 310 63 176 238 pseudo uridine 349 391 598 425 446 482 299 529 418 474 374 929 1117 775 1064 1402 418 922 389 500 877 1030 313 471 964 744 623 1983 457 1529 493 511 436 776 429 381 445 1295 77 502 627 436 355 314 418 314 313 596 433 502 352 409 450 625 399 447 620 458 607 492 587 412 526 310 4853 228 593 659 634 7645 1220 4130 1225 1339 2532 1713 1348 7403 1059 1019 propane-1,3-diol NIST 1222 1966 1353 1436 1339 1613 1482 1908 1436 1138 1724 959 1055 970 1208 1201 1328 2290 1141 1239 1268 1203 992 988 1463 1066 1868 1619 1107 1392 1226 1255 1025 1459 1021 1008 971 1162 772 1273 1087 926 1163 1047 910 930 986 944 863 961 989 997 1031 1130 947 1160 983 1159 1033 1066 1294 1206 1572 1035 1177 430 1058 1048 1185 982 1134 1091 1011 1191 1498 1205 1071 1079 1233 1050 proline 26025 67914 47941 69532 54754 40226 32573 38436 32381 24484 32459 230034 154046 90369 57526 132522 50592 129199 46394 60562 87733 144472 44058 64567 297861 206889 89609 35876 38255 254513 26776 21218 18456 55843 53017 27983 25640 100220 2853 29691 45233 28358 24278 22744 17474 29991 21395 49555 14910 30521 38786 15924 38240 62209 9226 23108 25249 20066 35487 47998 81628 46254 48130 49367 137807 36165 106251 104449 85303 132492 214881 121902 148024 85856 59081 100491 135321 40928 88584 59131 pipecolinic acid 143 283 272 552 456 438 425 309 233 150 279 402 974 587 299 714 361 478 398 248 265 260 266 128 387 520 652 276 225 372 161 153 177 258 196 267 261 685 129 189 351 312 143 169 252 153 217 273 107 223 130 202 226 341 143 152 234 138 313 502 464 240 340 238 345 134 270 282 234 893 377 640 302 318 257 247 471 501 291 253 phthalic acid 8402 22868 13877 15729 29066 20452 18215 24874 20499 12099 21126 5468 14042 13288 7810 11766 18836 13742 11624 18886 7589 9347 2747 3965 7847 8409 19595 4591 23729 10274 12025 14398 1363 2355 2791 180564 1313 11887 1707 1513 2097 895 1327 125292 1103 4306 1311 1635 985 1230 9263 887 2816 2464 848 969 2345 1402 1547 24953 16582 14392 13002 21180 15229 1776 5002 4627 4869 7991 6748 16828 6945 6489 6395 8785 7768 8881 9141 7045 phosphogluconic acid 133 607 912 930 687 380 281 287 435 1092 496 790 2687 2264 1839 2616 693 1073 809 1016 1305 1615 497 709 2451 1411 1427 660 825 2087 453 671 397 588 815 442 738 2543 88 851 1092 752 244 326 414 407 376 99 582 473 433 434 632 1186 349 488 451 219 770 492 844 470 742 1328 305 402 921 731 152 1324 1849 1632 1002 989 1039 1059 385 1338 226 1541 phosphoethanolamine 1376 445 1381 2025 446 1162 1158 1470 1014 1449 2475 5649 85 97 112 253 887 1712 1288 1165 5638 5767 4306 3610 4416 13006 1258 2085 1029 6407 1314 833 4620 4533 6858 2460 1767 154 676 1311 8351 5648 2516 1806 4061 1226 978 15807 5088 1846 3716 3668 15013 14036 2364 826 2548 2179 2004 2896 355 1926 1249 1227 6230 790 3869 3808 13391 15260 13915 5240 7278 4635 4665 2612 9855 13139 12925 9984 phosphoenolpyruvate 1319 970 1640 2130 1713 3860 3854 4225 2044 1907 2906 4510 402 288 116 124 1173 1962 217 1658 7845 11590 1303 6383 12186 8034 2124 1563 1067 3365 1467 2688 6372 2241 10874 15423 11485 222 80 5812 1826 5088 10969 31281 2640 1574 2562 2556 12300 16817 3037 10778 1329 2293 7984 5088 4618 10889 7663 1549 1567 462 439 1322 8668 1744 10945 10512 8194 10840 15427 17265 5106 4736 4379 6525 9436 10593 11180 13086 phosphate 148632 119715 125638 114021 102739 101153 94415 113833 171303 170556 117453 130841 28161 23344 27629 33415 112824 171072 109954 106398 176921 178617 66080 118990 266119 185887 149207 116367 100130 255390 173127 168104 42769 40819 75436 49581 51861 32170 862 50603 55848 36911 45315 46675 35234 63632 41895 81279 73996 45820 61081 49305 56483 99065 37469 50790 53579 42113 63624 130357 134507 110769 101933 108280 167668 40138 142056 124049 153528 184453 245632 187915 137537 143055 144879 133256 192428 301464 344413 269451 phenylethylamine 2180 1665 3834 1470 4558 946 1789 1933 2419 1345 1267 5010 256 117 215 266 4461 5560 3716 3238 6294 3170 2392 2266 8681 6678 3834 2554 2028 5688 3935 4023 274 6266 4612 2402 2664 195 156 3585 407 299 1877 1042 389 3056 344 2910 1683 2525 2406 801 819 5492 566 1439 1289 1399 3120 3415 5984 5277 2647 2446 9277 385 2641 2032 4945 4692 5678 6826 5096 3265 3501 3641 5172 5418 9388 4856 phenylalanine 10835 22359 21686 20094 23402 22235 18559 23734 16600 14114 15502 40521 21556 17057 10720 16125 16179 34210 19890 20777 30360 40912 8619 13636 60273 33552 28905 11052 24698 48048 18209 17800 9082 18230 15091 9847 10586 17010 147 10425 13769 13627 9453 10118 7869 11163 6095 10752 6496 10700 11692 7721 12904 16540 5506 7400 8531 10494 14707 26735 23903 23516 14623 33443 38409 8905 23475 26567 21230 21308 46505 32821 34902 20631 15046 22525 29938 14727 28084 25124 phenaceturic acid 38024 32959 32475 33564 35083 35546 35789 35491 37555 38428 34951 4027 2494 27993 1510 1585 32751 34464 34365 32729 4178 5338 984 1894 6229 4720 32987 1665 34993 6444 37842 37593 1517 1930 2315 1396 1258 28551 121 1301 1868 2727 2003 2183 964 1033 758 1603 1378 3504 1288 1591 1835 2038 1158 1262 1585 3216 4691 33835 33225 35766 33837 34977 14778 1317 4157 3266 3555 8026 6782 9458 4629 3215 3316 3688 5419 10163 5995 5387 pentono-1,4-lactone 2911 2957 3782 3481 1295 3157 1666 2685 1412 4114 3303 250 1517 1699 156 156 2912 3256 2588 3120 256 172 162 206 361 357 2783 279 1488 336 1085 1186 163 254 1517 152 180 1585 158 227 384 329 1925 1715 179 241 229 136 1451 303 1570 1564 349 630 1678 1703 232 1737 2140 2776 4127 2117 2914 1847 373 101 157 390 280 382 351 153 217 271 255 349 258 447 355 320 pelargonic acid 11261 13573 14345 14940 12394 12201 12863 14783 10797 9847 14691 14112 26959 15073 13658 24194 12929 23374 16076 17865 13591 16231 14300 9380 17134 16475 15783 17339 19244 14438 9209 8241 18553 18709 15914 14759 13281 21039 13275 23804 18038 15073 14047 15638 14065 13221 13961 19703 10891 10153 10251 20628 17683 14417 16695 20912 12427 20813 13224 17951 16975 12950 15750 13295 14968 13194 14190 18262 16351 14647 10570 12773 19199 15753 23903 16450 15351 12360 8726 10395 parabanic acid 276 252 315 586 443 373 484 680 403 285 367 1035 690 784 785 835 225 533 565 318 593 536 243 422 353 588 326 243 544 519 711 434 417 280 741 324 330 1867 305 233 567 575 408 339 352 655 164 449 406 374 319 565 659 358 522 177 291 355 578 363 329 714 247 578 838 409 282 440 516 733 621 813 1115 327 439 280 663 1052 873 627 pantothenic acid 163 225 262 416 347 395 215 282 80 89 369 506 55 79 81 67 238 393 113 416 528 572 180 153 934 512 513 240 176 994 284 362 131 256 109 106 105 73 55 168 256 141 61 128 108 232 112 181 70 116 116 189 175 215 125 156 185 123 133 84 512 61 256 319 231 266 151 474 336 469 711 536 548 349 407 335 531 418 533 416 palmitoleic acid 22432 21088 19832 22366 60747 62176 40961 37298 51833 49611 66740 10101 1264 812 1391 1603 16692 15623 11913 9551 13030 11548 7744 4921 10164 15666 50774 6684 19940 11030 15390 10754 667 3809 1739 3677 4943 1836 93 3514 8602 1781 2620 583 3965 6116 1612 2177 864 1012 941 1310 1775 2077 897 1584 306 713 1219 18631 23833 13133 14575 15807 6758 4638 5278 5675 4415 3086 2826 1310 10000 3704 3772 5099 5419 362 3795 2898 palmitic acid 104224 127234 93821 101954 127880 197134 93655 101013 120151 92290 114098 35729 32378 25607 27137 49082 107293 129309 79032 103357 36193 38831 32415 23346 48890 45836 123958 35093 81577 57064 83336 85652 35492 60914 37685 24982 30501 35969 27212 41147 54683 26772 25030 19794 34828 29187 29020 45507 33435 22748 34153 34269 35367 46782 34915 40461 33942 23118 24730 126396 180683 98276 95432 83370 39844 35689 39647 37983 41034 43985 45630 32724 54131 38191 45922 51806 43729 33279 42274 31894 oxoproline 330032 302785 394281 302683 371914 548600 547587 508944 381609 309696 380223 216839 72517 60100 42367 55533 311491 355425 347436 361299 209855 252615 53990 97271 302775 179524 376026 77642 416842 215413 387600 483372 129406 221768 244817 160246 197983 77261 1218 167670 193733 140357 152325 128948 126604 87543 84401 194772 99633 147914 188007 142694 220594 211033 106973 114030 150991 142752 182495 379880 331522 587324 315236 370489 185493 83596 118627 134948 120954 152281 188814 220175 217805 125874 107943 100232 132376 122106 183748 168968 oxalic acid 230 270 256 524 262 331 239 293 35 389 123 194 3741 3092 5761 3331 193 324 333 306 407 223 156 301 467 743 227 369 238 658 176 147 992 3250 1856 1201 1873 8262 771 1183 1207 394 961 638 253 928 530 2376 1208 1204 777 895 1736 2110 634 656 34 1274 653 378 356 283 270 574 320 382 680 311 480 638 770 53 492 254 791 360 1173 755 924 467 orotic acid 378 171 124 165 293 778 483 816 466 460 527 111 92 72 83 94 612 2082 209 278 162 110 70 129 152 119 325 173 126 123 309 403 208 266 286 221 273 79 83 307 437 339 259 202 205 89 316 237 164 355 252 209 319 247 203 200 277 260 451 434 520 597 318 207 3956 111 87 140 82 620 159 1125 118 187 283 139 99 943 122 134 ornithine 7526 7074 14415 10429 11161 15913 10941 16201 11409 8377 9696 3713 3707 2890 2395 3369 8988 11645 10747 11195 3860 3778 1154 1590 6761 3694 13806 1543 10824 3913 11022 11202 755 1805 2320 1245 1072 3619 225 1041 1430 1951 1275 2183 571 1262 625 1361 895 1328 1434 1205 1339 2085 614 800 970 993 1827 13868 11065 15427 6695 16454 4425 1066 2681 2205 2177 3220 4743 4360 2857 2255 2176 2190 3361 1983 4103 3052 oleic acid 37667 35866 37436 27157 52083 86988 41893 41245 56985 34640 52636 5075 2825 2699 2931 3481 31632 35241 29881 24751 6047 6648 3733 2532 5796 7382 42856 3757 33724 7659 31813 28414 1111 8495 2948 2866 3618 3270 246 2962 5858 2573 2209 1570 1933 3137 2008 4564 1759 1592 2450 1666 2287 4079 1461 3139 2117 1693 1902 47683 56952 32735 31865 38134 9785 8723 8860 5544 5211 6239 3782 2391 13031 5529 6679 10274 7323 3145 6631 4635 octanol 906 856 938 924 888 855 788 902 800 839 981 650 756 800 675 774 764 1084 711 885 858 907 615 827 1048 736 877 916 834 1016 950 892 693 846 678 647 681 711 556 730 745 698 709 775 693 609 540 567 647 706 827 651 713 762 588 758 766 697 644 636 676 923 808 814 834 622 295 756 676 632 850 748 660 557 829 847 793 899 900 861 octadecanol 179 342 435 366 199 209 277 248 197 181 199 265 221 206 132 270 452 303 280 482 269 214 172 136 422 264 144 248 204 288 166 237 221 313 312 162 230 256 384 126 193 204 266 205 260 268 352 179 197 237 224 266 195 408 232 98 436 171 222 258 411 232 203 266 259 352 354 400 185 271 235 278 258 371 313 325 266 203 166 211 nonadecanoic acid 1053 2427 1106 2020 1193 1827 913 1329 1171 1721 1532 511 1682 1644 1416 1400 1155 2395 925 1315 478 452 556 376 891 952 2368 495 945 951 826 703 1119 1434 1067 414 515 1622 1297 1313 1440 527 468 406 996 613 863 1486 1175 339 503 1090 953 1454 1080 1273 1110 415 517 2123 2172 737 1596 990 389 601 1196 1267 1534 1377 649 421 1038 592 1541 788 843 873 617 455 N-methylalanine 9206 4628 4116 5297 6167 16892 14931 12969 18403 8844 10278 7287 11491 13402 11200 9053 8644 5597 10399 3773 3617 3429 4849 5192 2107 2631 9972 2315 8240 3094 5142 11830 4911 2969 2498 8639 5884 10964 6289 2468 4462 7467 2607 6303 4081 3036 3770 1732 4174 2708 1125 3563 2103 2532 3469 727 2274 4122 2896 7285 9695 13213 9495 9185 9562 963 1980 1053 3116 3315 9740 5076 5344 2724 1426 1349 2096 6312 9399 8117 nicotinic acid 404 583 426 412 372 300 230 367 232 465 451 521 3878 4569 7358 6688 564 865 549 248978 299 319 354 608 510 612 610 373 341 793 339 395 267 508 329 245 311 12315 226 394 414 187 224 173 311 466 248 356 275 191 251 266 418 656 2912 365 382 224 211 609 525 376 539 342 395 389 820 582 493 629 637 431 486 598 483 479 71578 583 11603 334 nicotinamide 27412 57793 43642 48207 36784 45070 39790 39087 27458 29077 34578 40489 126 300 180 177 40202 79652 48026 52102 34552 36581 21259 16844 41820 31162 49545 30916 44755 43824 34428 27653 7642 14195 12247 9860 7833 190 43 8465 9595 7763 8606 7396 7596 24493 5474 9989 4465 8463 9250 7358 11791 15215 7013 5953 7267 6832 9557 51282 53393 42611 41643 35929 40044 12574 21034 28821 21815 22127 34611 22452 43506 22577 21548 23201 36747 18547 42463 24515 N-acetylmannosamine 754 1331 693 856 808 1126 751 973 1222 1069 691 743 180 149 155 108 1129 1369 429 1484 712 771 323 427 1154 875 1514 366 914 1386 711 976 180 303 259 259 245 175 95 290 427 249 166 216 217 356 232 277 166 195 198 269 210 268 170 174 216 192 214 1415 1319 659 796 1049 552 319 628 515 629 790 1142 556 830 475 515 674 708 875 770 747 N-acetylglutamate 810 927 1076 218 624 891 842 838 489 527 666 85 67 51 39 76 678 1558 940 730 121 105 58 86 88 59 1116 62 582 102 867 853 66 66 79 93 69 91 241 67 59 88 67 193 72 143 84 83 79 92 57 64 88 69 85 102 53 60 82 2326 1394 558 675 612 103 69 91 86 99 189 122 291 81 105 136 86 107 222 103 124 n-acetyl-d-hexosamine 4082 6479 4497 7514 3553 4098 3065 2927 2662 6154 3807 1784 79 154 106 140 2736 6051 3998 4546 1646 1740 491 1098 3788 2374 5882 976 4704 3173 6439 3369 124 206 183 182 215 127 101 225 221 246 115 146 131 538 94 129 145 142 160 163 139 156 139 161 165 191 160 3716 5311 3360 4818 2706 1979 560 1853 1776 1845 2302 3614 1492 2173 1472 1593 2170 3438 2145 3535 2877 myristic acid 14754 16967 15331 15125 18305 23039 16633 13854 18134 14609 17834 12420 13952 6992 10251 17399 13789 14497 13861 14922 12240 12075 10613 6872 12742 16149 14549 10735 11345 15835 11404 8713 11358 26192 10920 6340 6581 11032 9397 12099 14944 5979 6639 5745 9730 10341 18468 13214 8718 6351 8937 21960 11513 15477 13194 12278 19303 6108 6195 17129 20374 10972 15452 10109 10338 8775 10677 13626 11921 16798 11474 7686 13752 11682 12093 11865 10855 8682 11141 9160 methyltetrahydrophenanthrenone 572 1298 676 680 527 912 860 903 307 339 618 811 480 591 309 643 540 430 1075 646 1372 411 735 426 1644 580 532 1133 522 460 381 598 476 503 587 411 916 291 367 705 613 880 1013 489 584 768 573 438 426 1127 1024 720 321 714 651 846 816 826 877 789 1160 1307 730 304 1249 707 481 567 589 527 523 632 749 703 462 1028 802 605 273 927 methionine sulfoxide 461 544 643 624 683 1591 1007 703 631 467 370 802 1715 1370 1253 2289 473 564 660 533 1495 795 443 539 1212 764 459 484 601 887 658 838 507 1175 825 540 838 1719 235 835 1153 967 1234 860 508 436 439 881 489 1749 876 601 978 1309 568 378 696 1111 1786 521 635 1660 497 616 2463 346 626 451 657 706 976 697 759 578 601 716 642 666 805 1017 methionine 6226 11427 9812 11399 14888 12690 10398 12581 8105 7514 7343 47135 3311 2778 720 973 8525 19616 11812 11426 29292 36444 7648 12135 48819 34270 16797 9541 13511 41021 9961 7949 5188 10871 10223 5355 5681 2590 98 5296 9929 7967 6248 5139 4221 9178 2991 6841 3197 5890 7266 3547 9630 10618 2712 3466 4140 4289 7995 13730 14584 12570 7482 16651 37477 9481 21131 22504 18037 24231 41581 35382 39208 18343 14866 18923 28009 16521 28258 22105 methanolphosphate 3700 1381 2689 2681 1854 832 2380 2434 3211 3994 3612 1230 1969 1102 1690 3552 3070 4556 1821 3393 2933 1422 4242 2418 4038 6768 2960 2636 1359 2536 3349 3152 1403 3138 2478 2009 974 1076 762 1811 2087 2189 1702 1876 1210 2168 920 5577 4413 2160 1591 1812 1228 2897 560 1464 912 1993 3212 7357 1877 2126 3542 2519 2298 524 2982 810 5611 5925 5017 2165 2047 2982 4283 2527 5444 7220 6338 4689 melibiose 879 896 1182 927 1154 1345 1120 1137 1362 868 1220 184 54 78 72 38 854 561 783 586 78 87 38 45 58 44 1607 55 1359 89 525 958 30 48 95 62 60 69 54 71 73 53 73 63 62 69 57 58 76 48 46 49 72 61 62 66 67 68 56 219 913 1000 724 538 97 82 96 70 68 105 76 91 52 55 85 78 92 112 67 113 melezitose 723 227 299 624 214 881 588 669 955 1023 307 58 80 69 73 73 273 449 130 309 62 67 46 46 72 75 352 80 325 52 400 254 55 60 54 61 94 65 67 51 73 71 71 73 70 54 46 62 47 56 48 43 91 197 63 85 54 118 72 438 128 341 482 65 67 62 64 56 69 68 75 63 60 57 57 58 39 62 72 64 mannose 104897 121303 163964 167536 91192 132771 97918 114697 84299 156021 114900 13912 12224 9535 9342 14390 78585 149096 59193 86066 12838 17507 3927 6427 28178 19979 158753 5271 127963 22885 99729 105523 3352 4518 3608 4499 2760 13603 68 3285 2000 2990 1618 3613 2218 3707 1549 3149 4257 4156 1188 2894 2713 3326 3602 3150 3962 3116 4071 99804 141766 105671 80933 40387 14172 3918 10910 11776 10103 15563 22743 10186 13101 9721 9766 12256 17641 10988 20268 16368 maltotriose 47322 40068 23548 50409 15525 55926 51254 35519 65849 54807 27254 120 145 116 104 160 15949 27179 4762 27499 149 117 139 154 93 155 23954 123 19024 139 36528 39001 159 193 132 471 119 170 96 180 165 212 238 159 143 133 134 141 123 177 169 186 146 125 140 122 209 147 193 31198 18013 22017 26584 18133 106 146 150 111 148 166 128 160 111 138 144 109 106 173 157 161 maltose 627314 913951 498321 763234 718226 1066409 866599 669848 1038664 685100 691027 562 355 574 282 1196 360305 631875 261574 645640 677 560 319 363 841 785 835080 448 677923 647 645886 649982 9745 7952 9173 11842 7048 622 371 8241 8851 12474 10183 7712 2285 348 5439 8121 7440 12855 14729 5380 10526 14066 3684 2938 13679 4342 15060 742507 637231 608801 509354 610153 849 1136 1276 538 1094 874 734 751 492 1322 981 788 681 1019 935 1687 malic acid 5470 27728 18120 24307 12896 9942 5580 5803 6280 9921 6609 6038 463 727 281 457 11199 11907 10620 25421 5799 5845 1897 3388 13853 6995 17844 3155 16382 3635 5032 15629 5831 15189 11048 4859 7055 549 75 6076 8406 6443 7177 3001 4961 2336 4660 9064 4228 5552 10993 4353 10087 10289 3342 6322 5565 5519 8864 17189 12237 10422 10733 17813 9694 4702 4029 6401 4391 9094 11071 19341 12499 6283 5606 9708 10479 8528 7284 4242 maleimide 669 734 1137 1016 747 711 710 837 950 727 702 2168 496 948 552 620 831 2223 660 1190 1862 2729 854 1659 6636 2913 1672 1999 916 6618 1035 1085 489 1483 757 518 491 1063 78 761 1076 237 1328 557 182 748 242 513 568 502 372 472 550 1136 547 621 675 358 479 1033 1235 1191 861 1383 3329 543 2445 2994 2455 3188 6618 5078 2612 3186 3324 3329 3937 3808 3946 4150 maleic acid 102 90 114 108 76 91 68 81 100 87 63 196 145 116 110 112 86 188 85 113 109 173 71 125 260 158 117 38 81 259 73 123 130 94 164 81 61 99 203 115 84 66 73 63 41 77 75 70 81 114 91 145 61 75 115 63 73 89 47 37 249 127 116 86 93 64 104 109 130 121 192 122 179 62 53 81 121 54 93 83 lyxitol 882 1598 1139 910 9234 944 5617 7026 779 934 665 1004 1167 1071 775 1189 1017 1230 662 747 36586 33350 435 12712 759 32794 940 818 1611 1490 1173 763 679 823 396 786 940 1086 65 1276 476 1513 1280 808 471 9020 631 1675 630 1578 1508 902 1809 386 565 911 1094 890 280 898 1195 7250 89 7443 20353 6731 734 870 944 2132 845 22613 26860 917 1279 1099 248 2035 34728 23411 lysine 15617 18679 15197 33860 19884 10734 10506 11439 20274 17076 16294 21561 42733 37672 26904 58066 19228 36681 22539 18465 13569 12905 6132 10616 20563 22527 29602 7319 15800 26327 20778 13676 8179 8371 8719 5429 4814 49796 1552 5817 6564 12983 8291 8478 5396 4069 5023 6681 8431 9440 6145 7404 6167 6831 5684 4909 7329 6922 10019 33795 24677 17799 14791 20562 18707 5369 11093 14751 17465 33829 23635 22410 13525 15063 16048 13967 18071 31523 24192 15445 linolenic acid 822 1488 8041 466 10842 17474 877 8645 11801 7650 10878 2668 2254 2128 2215 2588 9654 2124 6561 1117 2275 1674 2049 1127 2653 2362 9443 1670 7191 2924 6834 6230 792 2991 1356 696 874 2345 159 784 1302 673 708 615 691 1684 509 1723 900 852 1161 704 1281 1742 723 1512 1058 451 1098 1438 2740 7349 1764 8216 2338 3307 3430 2790 2907 3367 2780 1698 593 2861 3609 4014 4062 2602 5389 3252 linoleic acid 8036 14849 9241 9598 5875 7687 5032 4358 5687 5234 7680 2851 2395 2261 2417 2770 9817 19205 8632 12915 2316 2895 2065 1027 2856 2544 7431 1584 7769 3061 7377 5835 740 3127 1372 471 1062 2452 132 671 767 743 386 589 610 1701 662 1932 780 799 1199 606 1259 1849 756 1397 1034 771 1130 13369 23607 9635 12307 9693 5227 3291 3700 2934 3106 3561 2748 1769 6836 2867 3747 4286 4389 2560 5667 3475 levoglucosan 289 293 647 402 421 1051 755 643 325 365 459 104 626 578 430 631 274 577 271 233 82 118 142 66 313 102 645 147 729 158 227 429 169 520 229 224 290 609 115 1638 445 254 211 276 189 192 222 227 205 302 283 187 287 291 202 412 270 191 263 252 136 520 243 288 146 126 90 121 123 318 129 385 5325 117 250 199 133 246 112 116 leucine 82378 172548 143551 192157 157678 144058 96216 116006 115236 95736 134782 244212 86755 54928 44801 92768 162679 269906 145677 174898 134431 213335 78824 86119 310288 241290 234241 75783 132751 292214 118585 94651 48021 88163 82258 51963 48895 85308 493 63332 97323 52799 51430 45640 47091 64412 44120 75062 32571 56951 56040 40048 85709 103105 34508 43975 61201 47787 54780 183928 199496 126252 122498 179728 199387 69050 173087 202091 136044 180078 271727 185844 216690 153248 109702 183042 216873 180949 258481 179847 lauric acid 4517 4338 5523 4133 7724 12901 8745 7341 6879 4650 5690 5289 48374 6821 20926 23293 4590 7891 10408 7947 6046 10536 5484 2915 6332 20829 7090 6004 7160 4148 4114 3099 20122 33983 9020 9999 5071 7989 10356 19230 10015 6334 7239 9591 8659 8335 22319 21217 9006 7447 6505 34571 21465 27714 22833 21520 34384 8222 12148 9024 8532 6995 8125 15250 9255 6336 13606 17528 13218 26607 3815 11427 13644 5127 15837 8302 5269 5019 6136 5532 lactose 17290 40964 33383 34115 9557 10549 1861 603 591 18937 29817 184 142 159 158 208 25782 11357 6979 38541 433 142 159 127 160 219 58201 172 11270 112 110 744 331 508 374 482 248 168 171 375 441 283 259 292 180 176 309 532 327 277 296 264 649 871 216 239 505 207 285 19324 29775 1807 11514 2454 236 168 207 154 195 188 133 248 175 225 216 184 156 165 147 139 lactitol 2404 6757 2829 2616 3969 4452 2915 3545 3857 3206 2493 58 67 60 64 98 2092 3311 653 4255 96 154 80 98 104 84 6351 80 2390 144 3836 3879 96 129 70 162 195 70 102 142 123 169 79 169 94 83 111 137 173 311 210 46 171 163 104 136 265 124 255 4996 4832 3099 3021 4041 68 94 161 94 201 104 115 129 114 167 132 130 89 174 170 90 lactic acid 230359 387512 406248 321080 275822 336659 320753 394942 326917 273142 323061 134829 163164 123861 136131 190974 295139 520152 268196 336125 296880 201607 84322 75687 204308 172652 421623 168420 311871 365521 306705 200846 70281 197799 123056 39729 37482 192038 1482 112862 83503 58206 95473 62063 49901 73635 60086 92761 57420 70726 112918 65541 66793 171457 59268 92338 82587 49536 106487 273319 303484 328830 331175 210841 244253 43207 119469 142529 151073 150254 219445 164061 135110 140922 218914 99562 134795 146117 282588 183079 isothreonic acid 370 526 421 363 440 594 443 554 438 585 494 1766 973 811 650 865 433 397 581 479 2330 2435 431 1081 2466 2000 541 1054 454 2734 406 334 275 315 332 221 247 1135 91 223 279 264 219 282 295 1163 157 315 144 328 243 299 383 371 226 226 309 367 384 576 420 503 182 284 3386 481 1482 1753 1432 2661 2437 3150 2392 1690 1794 2069 2124 2943 2153 2112 isomaltose 371 449 471 437 390 379 377 408 453 421 422 117 83 58 44 76 319 467 320 439 143 122 88 66 144 112 435 125 349 189 512 404 84 110 146 95 73 95 69 89 79 91 72 85 62 94 67 77 62 59 99 64 92 83 77 50 51 64 58 453 667 294 304 409 204 74 149 116 126 156 213 138 124 137 126 135 130 239 172 153 isoleucine 41228 70758 68178 83170 59950 60563 42800 54497 55278 44850 59084 111913 48275 31902 39149 49839 77074 121240 74269 83391 66828 91922 28613 29567 125023 106045 86439 37416 51710 136391 56726 46612 24962 42034 35650 21575 21869 46360 1122 31293 37422 22262 25073 25777 19846 25731 19964 32675 16965 27545 31241 21391 36015 46021 19501 22056 28489 21369 31165 87814 98572 79800 52458 72620 90539 27846 67294 76772 62959 86366 122320 80743 94091 62521 53340 66419 97832 52016 77324 62226 isocitric acid 157 74 156 107 89 196 65 88 95 148 77 115 735 645 538 858 88 108 136 91 322 180 123 52 71 125 127 228 132 313 130 203 357 284 440 291 381 763 85 689 1951 1683 285 235 425 130 295 332 219 376 321 240 409 614 238 182 425 273 667 79 142 126 127 288 356 110 192 150 265 262 91 1472 103 208 280 78 82 254 337 348 inositol-4-monophosphate 379 209 168 451 445 267 258 343 132 437 374 494 2430 1944 1712 2309 181 705 294 465 815 770 238 323 1297 859 671 287 108 1105 267 485 222 675 408 178 452 2300 94 539 595 314 192 193 250 203 194 362 239 217 260 98 144 370 181 222 149 193 507 510 294 277 539 214 491 226 392 197 694 798 992 981 650 507 403 553 1002 784 906 626 inosine-5'-monophosphate 7422 8579 9866 11588 9327 9444 6418 6027 9177 8186 6676 111 61 93 106 86 4105 5499 4599 6566 421 369 314 100 548 157 13559 433 8650 216 9127 10185 4154 8312 6242 4579 1810 81 91 10656 22247 2587 6316 3797 1685 274 3203 7380 6375 6234 4184 2838 7984 21082 2113 1919 7319 1255 4757 2965 10316 3572 4566 6654 320 663 364 141 444 208 347 318 251 1223 1428 236 231 504 495 376 inosine 40597 69429 38983 49500 45855 47727 36432 49956 49963 38535 49754 66746 77 152 98 240 44146 61286 28969 61699 119644 112755 49848 51731 167883 119720 59255 67575 44023 172408 34569 46647 6712 23225 9379 6073 11481 67 111 11326 20244 22111 10826 2332 10317 45916 7469 15140 7330 5067 9357 4851 11573 7087 4133 9683 4530 7268 6685 84903 69313 40385 58063 59253 123126 24537 83149 95503 109778 114204 152149 131447 102171 87962 88132 89454 149227 115172 161651 152023 indole-3-lactate 188 252 195 215 152 175 132 168 130 161 130 114 905 753 751 1002 213 258 118 147 168 230 118 96 223 97 175 99 257 142 117 146 214 203 236 175 185 903 48 228 176 173 127 150 159 89 146 226 188 292 173 165 227 313 187 133 169 249 292 204 225 122 192 152 201 87 180 199 160 169 91 695 148 153 91 103 130 219 160 186 indole-3-acetate 80 106 81 121 56 58 73 74 57 46 84 53 1335 1263 1221 1595 89 148 81 2353 64 60 70 183 72 48 2822 69 71 51 121 100 51 58 47 89 47 1506 129 87 75 55 56 241 93 59 55 185 50 83 96 62 43 65 41 62 87 98 64 98 135 70 79 80 59 88 63 49 56 52 82 86 43 313 73 115 70 99 56 68 hypoxanthine 16169 34551 25510 27140 28573 28258 18628 28936 22162 26367 22005 100288 247 229 291 573 20249 33061 13841 31827 98419 101352 36126 48991 143773 118284 49670 57278 19794 163696 16252 23176 24653 71226 33636 26697 38649 330 162 29324 28782 25671 29317 12208 26377 33386 29157 47973 23853 22840 36199 19445 36063 29870 13067 38807 18163 27111 26546 39469 37446 25354 20907 23308 82762 28170 76561 76697 70373 86769 139172 80338 85495 61158 65881 67596 114659 69237 128728 99586 hydroxylamine 40328 23285 20628 26793 13178 25784 20665 25800 38720 45527 27837 33551 13635 20654 37172 26368 17929 21790 29073 25451 22092 20965 23455 39766 11968 23278 14000 15297 17437 19006 32818 43513 40187 15753 29229 17427 14802 31177 100893 12338 21819 29600 23864 18334 37208 33469 21344 23469 40566 19332 23325 33944 40686 19675 34120 13902 22584 23709 23001 19620 14456 23168 22508 18680 16182 37242 18014 21613 26377 25596 25034 14138 30796 18890 15386 13135 21469 42981 31321 40560 hydroxycarbamate 11265 9225 7514 11167 5291 6801 6404 7063 9559 11663 11778 10281 7691 8615 13212 12998 8146 7072 10370 11097 5608 7747 10619 11314 2812 7492 5686 4428 5722 6826 10508 11674 11760 4708 10322 6336 5577 15249 6246 3898 7007 6515 6837 5671 11831 13074 6964 9384 10101 6586 9141 11943 13791 8231 16228 5257 7584 7447 6056 9413 5455 9760 8594 6011 5518 13856 6096 7575 8171 8702 8529 5817 10928 6203 4104 4631 8564 11628 12696 10228 histidine 8710 9143 14495 13055 9690 7766 6083 7162 10881 10416 10588 7762 8859 5205 1752 9668 11878 21253 9322 10067 4331 5207 1186 1731 16744 8606 16137 2917 10310 15857 14075 9638 589 1689 849 477 378 4135 336 938 979 1221 570 849 354 890 345 500 648 657 489 482 496 1461 417 666 1020 584 701 15883 13818 9865 7945 8586 8857 575 3910 3830 3748 8548 11663 6773 4858 4122 5091 6596 7361 7678 8440 4839 hexuronic acid 24051 6092 22228 16745 14156 8960 9221 7258 13272 7043 7741 30766 1171 782 900 1784 11609 8660 16199 7169 42820 43672 11371 32142 109016 71344 13215 18487 13619 67266 6591 8285 910 922 1191 1130 961 1530 192 1203 1022 1104 777 2208 734 9815 552 1012 1063 1900 586 2230 1569 1578 1628 982 2344 2846 1253 16546 20064 19243 11711 16168 33753 13783 48536 43452 55854 58301 75511 31601 34096 45064 34035 38591 69156 56395 62326 72354 hexose-6-phosphate 838 561 1164 1366 504 507 585 480 626 1181 689 130 67 53 84 60 424 805 422 497 114 163 38 103 669 127 845 111 773 147 929 663 1054 5817 1739 1849 4348 167 95 1448 1666 1365 1924 511 1558 78 1315 4779 2048 1107 2592 525 2624 2069 360 2320 924 1586 1613 580 570 639 505 487 163 114 131 126 116 167 108 136 120 107 114 184 161 175 200 189 hexonic acid 3327 3888 3538 7652 1489 795 1812 5427 2465 3469 6233 381 2267 1407 1223 2650 3277 1992 5064 7475 704 1007 284 428 925 629 3854 278 3412 750 6471 2226 228 1208 792 156 674 1410 103 877 984 875 337 361 493 186 175 1089 819 404 362 353 1174 1152 943 729 675 420 537 2185 3552 2791 6895 2924 2929 312 156 679 606 2668 977 1210 997 662 1253 825 1079 2485 745 453 hexitol 553 11441 8105 12389 5496 616 411 473 473 10391 9474 7084 335 360 429 505 6683 715 491 10636 6271 7426 3547 3513 12693 8529 8955 4496 7436 11177 511 575 142 2291 1479 32 729 428 63 720 1373 377 561 420 444 3002 376 485 1332 520 686 1420 589 952 1086 953 1424 153 745 7979 7511 518 600 1033 8348 1712 5540 7565 7301 6728 17281 3679 6131 6453 5087 5454 9407 5754 9647 7836 hexadecylglycerol 124 279 138 140 111 132 123 127 130 159 206 514 100 58 96 112 118 265 231 268 837 966 470 424 1370 708 214 688 121 1533 130 83 136 427 240 223 278 73 59 201 255 210 246 203 197 465 174 365 248 154 179 165 126 183 92 202 137 174 209 165 170 122 179 122 911 347 599 421 580 952 981 667 751 434 438 690 799 759 1189 641 heptadecanoic acid 4921 7494 5406 6113 3540 3562 1880 3236 3316 4396 4446 2020 2979 1992 2245 4245 5476 8988 4976 6427 2347 2462 2425 1458 3678 3336 5656 2664 4280 4185 4337 3651 3023 4622 3213 1512 1871 2968 2750 3241 3720 1682 1789 1649 2888 2280 2443 3501 2780 1720 2346 3122 2856 4170 3220 3536 3427 1851 2044 5547 9728 4601 6629 1597 1359 2359 3316 3768 3826 3946 3178 2804 3575 4078 4883 3492 3632 1060 2408 3162 guanosine 361 514 318 430 411 656 444 494 514 358 404 743 87 97 72 54 298 497 154 520 2249 1498 1172 701 2422 1460 439 2166 468 3286 425 468 343 1030 354 153 702 66 46 369 1209 1516 229 112 789 1004 175 921 447 174 455 196 687 323 140 442 286 253 181 834 510 400 388 819 2621 331 1326 1941 2277 2215 1624 3140 1599 2305 2164 1373 2676 2369 2733 2836 glycolic acid 437 307 577 858 481 505 336 510 437 597 503 700 610 823 771 781 327 727 424 761 715 715 399 594 1116 619 412 941 450 1438 514 410 840 1375 1228 1055 41 1059 481 975 835 510 564 958 814 765 747 1218 755 55 1048 1260 1012 992 1098 1179 910 707 898 421 423 881 400 332 686 528 652 611 627 837 1267 719 687 671 1166 740 749 1061 1138 889 glycocyamine 71 74 91 106 88 90 146 112 67 81 60 1013 181 132 111 151 68 83 62 106 758 249 243 206 839 978 108 268 105 315 73 66 53 261 106 91 85 186 70 89 168 90 401 90 94 215 63 113 55 118 132 57 53 131 85 70 99 55 123 68 101 190 129 140 2034 83 743 184 396 1114 1971 1984 522 501 415 334 1032 346 1000 312 glycine 53400 128627 138776 123802 124231 93558 75872 84818 73118 72243 90305 230134 75133 35909 24613 51905 111630 261439 72082 128055 388590 460545 170492 116829 1028041 367247 222712 345113 128033 777615 108710 100485 106468 762786 224767 233220 333481 41880 10703 490280 380887 152982 171889 177909 136521 92986 129329 352126 93782 174773 315468 90959 236359 583111 95287 244117 257091 163301 212296 95540 164323 93001 101964 97539 386967 56255 339250 314840 243043 284528 462265 399550 257790 288439 369558 393619 333877 182578 266895 209148 glycerol-alpha-phosphate 10274 12954 19639 9142 3402 5850 5398 6321 8239 3681 6033 7953 3126 2555 2067 3085 11324 11307 13663 10571 8490 10920 9090 3613 28157 4474 8089 10180 14678 18671 8567 8815 8972 45917 22625 11014 12416 3342 94 33793 44913 18103 13792 12905 10481 8889 9833 29707 15987 19739 18584 18332 30762 62946 19837 18197 23606 14326 23655 9139 10351 8804 10988 5594 25089 4741 7788 10741 17793 13360 8926 14664 12363 15215 22744 16343 7189 31746 12769 10036 glycerol-3-galactoside 1569 3646 2044 1677 2713 5533 1688 2601 1955 1479 1857 197 118 493 165 60 2084 2598 773 1776 198 245 127 143 409 305 2286 136 1918 408 2242 1965 127 461 225 125 132 73 76 147 267 118 104 116 119 81 76 305 118 111 265 94 225 320 95 138 94 111 178 4079 4358 2237 1516 3200 400 264 214 191 310 365 279 340 317 265 282 266 303 328 345 312 glycerol 190097 270273 212477 175125 213368 376588 171445 199113 270135 193665 256840 36235 32088 26410 22359 36004 254107 232548 131931 213824 8815 16787 9508 30408 87992 26104 220504 21092 166563 30953 185029 243319 35563 120595 66868 43317 51599 34296 1375 53657 76540 32128 43564 32088 54317 12554 39946 75573 32631 37952 58718 31192 62644 72678 35807 52792 42126 36042 44388 361840 248963 191231 199383 223042 31643 62873 42151 31677 15056 31513 63161 14991 91561 27349 32611 59435 66079 15464 66999 55377 glyceric acid 305 693 463 728 277 514 396 577 425 351 441 11679 5040 3735 2827 5137 466 879 616 1086 3193 5396 2260 3812 21759 9384 542 3824 383 15855 240 263 1859 1233 1402 1116 1488 5698 118 474 787 531 946 992 750 2372 940 1052 651 1107 783 1791 2137 733 1787 2995 3449 844 968 527 549 531 800 355 2989 1762 8823 11173 7700 7426 20756 10914 8558 7822 6831 7893 16622 8149 10780 5725 glutathione 20402 15474 6962 15063 10718 13093 11547 8961 17768 19146 19786 80 63 88 109 149 6909 16179 12246 7121 113 114 53 111 130 92 13626 123 19472 173 15805 18031 917 644 567 412 403 62 92 626 381 46 352 499 397 88 659 476 324 498 511 598 377 590 858 531 367 391 312 9657 9806 9436 17419 8452 138 98 102 123 112 103 141 168 159 99 160 133 114 187 119 147 glutaric acid 153 340 238 174 116 130 126 165 135 58 152 101 96 78 75 117 121 408 211 150 105 107 67 115 131 108 139 71 374 177 163 101 77 85 145 96 102 135 86 90 72 81 112 65 95 81 108 91 80 99 97 58 114 100 124 101 139 59 143 202 202 81 229 135 122 77 85 120 100 63 183 204 143 124 118 129 116 113 123 124 glutamine dehydrated 17503 11996 27297 20127 16080 33902 33451 34352 24939 20362 28941 10626 6826 3102 2142 2971 18228 22556 22610 26516 5996 13938 1426 2586 20668 10218 27046 3410 11568 18010 18558 36986 3303 15283 11597 5569 7648 4438 509 10121 10262 4185 5570 10407 3988 1205 2693 8926 3140 4002 6005 5522 7020 13793 3270 5002 5641 6721 5826 20241 23830 28982 17033 16398 11442 1826 6032 6288 6124 10262 14398 14602 9760 6763 6871 7002 5434 7018 6286 6125 glutamine 1769 1320 3200 2648 1141 2466 2687 2791 1365 1658 2730 535 32283 32766 13436 41397 2985 2897 1157 3710 2495 3513 1715 1499 3915 2240 3464 2135 1142 5918 1556 1392 2816 3355 2110 3590 3609 27507 233 3438 1428 5531 3831 4414 3009 858 2844 2594 2478 3529 2681 3767 1989 2642 3265 3497 2943 4181 3429 2218 2637 3015 2676 1127 2358 836 2115 2019 1862 2066 2425 1996 1610 2606 3299 2206 1453 2509 1063 786 glutamic acid 28016 44825 32884 20978 19856 53931 37194 34595 25105 19789 41632 139612 31126 21206 11931 24910 31108 42867 21852 27017 249879 211376 63402 87932 381300 232620 25596 86726 59890 301079 54014 44249 29036 130637 69162 39274 44594 24754 160 46458 67642 51702 40538 33431 24115 66448 18887 76277 23709 44675 66219 21494 72947 114746 17600 35706 30696 26014 50840 56192 37362 57507 23970 44806 184603 43830 135032 131364 148362 157979 297030 211489 188260 134922 134645 126524 185369 139290 225255 171855 glutamate 13744 23857 14682 9659 8968 16973 14083 14744 15945 11230 13604 59947 6788 4729 2381 4880 18416 16802 13356 9174 67736 78821 25219 31656 76538 47283 10493 35496 25186 74010 23247 22010 18674 34825 32379 17061 22482 6690 103 18869 12184 20225 17593 8126 18156 34709 13275 25384 14202 22610 24869 19018 30616 31054 14521 16516 18172 16319 25628 23724 15963 21895 12596 21046 50027 23580 45039 56255 49494 63089 59326 88100 59675 43660 43099 42239 22574 56246 56854 46857 glucose-6-phosphate 10091 9358 14284 16012 2799 7579 7894 9868 9900 14093 16733 387 70 51 76 198 7547 11115 3406 6942 470 654 338 575 3927 570 10481 51 10132 924 8802 6696 2698 15421 4700 5147 11277 81 752 3790 4259 4427 5579 1545 4559 250 3844 11992 5982 3103 6939 1432 7432 5294 863 6543 2614 4361 4359 5864 6243 7573 9196 1996 816 368 499 573 617 767 549 310 655 634 837 1020 918 1067 929 985 glucose-1-phosphate 2420 2249 2849 3672 1586 6921 4584 5109 2102 3612 4151 586 192 130 152 245 849 2331 1891 927 97 69 339 55 7840 668 1627 2578 3833 678 1837 3414 414 1560 662 757 611 191 75 1228 1426 1480 516 691 524 348 511 1023 476 908 961 403 1343 930 372 650 524 280 1235 1197 904 2620 1309 1813 879 71 475 589 596 1040 911 592 125 608 4058 683 678 1003 920 186 glucose 1402917 1770944 1839082 1802189 1154465 1145235 1251692 1252164 1474249 1703801 1771623 86146 255484 402817 312059 324991 1648355 1419999 1255906 2018443 87612 125572 35111 69460 140760 183076 2130863 75984 1417101 209181 1422215 1279040 170994 138764 133092 166719 135384 295466 753 154414 76838 159017 131710 209971 99004 30212 89275 145986 166935 225204 87661 231988 176619 175390 204436 157585 241391 247644 225883 1443028 1729011 1123911 1462799 742263 183861 33293 143623 111176 162480 163324 167848 337094 167400 227504 146700 204841 155593 234735 261182 161957 gluconic acid 243 1666 445 602 547 610 339 458 441 689 450 425 182 206 144 179 287 498 236 900 149 258 110 174 547 471 837 154 577 741 553 628 108 125 64 67 77 231 77 142 252 120 64 68 111 63 158 132 111 109 129 64 179 144 93 97 106 109 84 904 768 321 261 1121 360 145 267 265 210 372 605 194 450 193 139 413 529 375 433 345 glucoheptulose 3998 3074 4455 3525 2979 3996 2651 2987 3374 3540 4868 214 232 876 433 125 5710 5230 3102 2526 260 212 95 146 447 429 5068 331 1836 440 3441 3182 80 545 156 200 211 368 86 162 198 130 104 129 172 87 128 334 135 169 121 135 401 433 121 273 233 117 102 4165 4626 3172 3776 1722 1402 123 327 309 323 927 386 836 353 338 574 690 388 1657 406 174 gamma-aminobutyric acid 444 2484 856 1389 1742 2567 1304 1363 965 1022 1605 2106 973 521 284 864 750 1812 617 923 1195 2283 599 1339 8373 1638 3923 1165 2053 4274 1460 1152 384 1565 606 354 598 732 244 449 839 386 340 337 381 420 276 642 251 11087 498 12162 828 1269 268 507 526 256 332 1196 3377 730 957 7538 2544 602 853 1741 698 1481 1809 3440 2242 1104 1530 1947 1642 529 551 520 galactose-6-phosphate 232 110 978 416 74 135 56 60 55 419 629 92 71 68 57 50 106 165 78 397 71 55 50 56 59 80 619 81 109 67 67 59 60 177 82 52 95 62 80 71 71 52 66 102 70 64 78 158 89 78 59 117 144 208 65 117 38 59 85 139 340 62 179 51 85 88 63 75 92 100 49 58 115 105 95 33 64 109 113 66 galactonic acid 172 1424 344 484 469 419 274 320 327 543 314 405 188 198 177 179 256 168 185 327 117 267 145 177 476 259 756 142 458 701 412 101 110 153 70 81 93 245 58 107 225 113 57 69 103 83 147 128 84 91 81 76 155 148 114 79 134 80 90 690 661 260 201 995 314 162 309 123 185 355 547 129 434 197 188 337 487 346 230 177 galactinol 1357 1669 1453 1440 1129 1316 1279 1239 1273 1267 1105 826 281 259 285 230 1192 1498 1117 1266 1796 1239 899 829 1916 1768 1620 1180 1099 1871 1128 1268 234 290 332 295 244 236 312 388 419 270 249 299 282 916 285 344 250 267 269 262 271 443 264 298 338 308 267 1348 1801 1205 1366 1065 2050 543 1735 1381 1850 1797 2605 1544 1297 1985 2260 1602 2579 2123 2746 2885 fumaric acid 2849 15504 10267 16050 9332 6960 4550 4877 4617 3895 4886 3213 132 111 123 166 7657 8021 6027 17070 4978 5809 1494 1918 15160 5383 10367 2272 11831 3456 4339 11046 5523 10256 11463 5882 6478 112 192 4612 5354 4859 7487 4349 3681 1602 3662 7346 3695 7421 9259 4466 5331 4689 4028 4599 6731 4892 9763 8211 10039 8902 7671 13255 7882 2017 2977 4031 2869 6674 8356 17903 5114 4394 3872 6276 7154 4361 4864 4060 fucose 7810 9481 10656 9614 5166 9884 7658 10317 5533 10727 8829 1239 1025 1165 782 1174 7710 9698 6710 8462 1578 1543 590 864 1721 1256 8078 1584 5458 2188 5067 5990 819 837 765 814 713 969 385 901 1019 1929 1453 1029 640 848 662 738 862 1618 746 1019 1095 1521 1016 933 1234 1846 1760 7684 11185 6159 7761 4168 4502 464 1139 1376 1436 4293 2105 3606 1372 1467 2058 1451 1431 5110 1335 1315 fructose-6-phosphate 7722 6188 9993 10109 7237 5179 6007 9165 10773 7798 9646 481 63 57 78 67 5844 7104 3778 5980 493 790 216 275 2013 521 6299 201 9929 597 7334 11473 1615 9168 2851 2547 6156 54 82 2572 3166 2579 2996 941 2529 150 2110 6422 3046 1749 4192 854 4253 2892 500 3672 1060 2374 2457 8271 10400 6741 5892 6283 1430 346 484 530 681 849 279 447 646 456 592 1191 750 780 530 770 fructose-1-phosphate 889 1078 2253 1524 297 1101 360 624 1734 1276 1837 305 85 68 104 74 677 1990 1058 1057 693 1037 339 438 1276 650 183 230 1252 919 2048 509 188 884 437 220 377 144 82 272 616 230 239 109 181 242 182 672 251 205 397 149 467 556 83 224 244 246 444 1152 2037 1645 304 944 905 249 593 598 876 1549 925 886 311 934 792 266 633 1264 1003 1022 fructose 4135 7517 8117 8607 2490 17469 4957 6901 5249 10327 9304 459 7947 10435 5939 8329 3436 8066 1558 3230 1773 634 170 2090 1976 1186 9844 282 6526 889 5377 3823 937 1059 714 1344 7708 9351 850 437 2916 884 3751 6524 866 120 1940 1708 3315 1549 1200 1027 539 886 666 1933 415 2007 739 6064 9643 3349 3809 2138 1496 1080 722 598 694 3197 2368 1177 1133 799 1001 1771 1843 1490 1356 839 ethanolamine 212 307 309 260 162 254 7846 226 205 196 304 164420 8598 270 268 6455 277 343 7171 288 137843 139825 59123 97630 528 149973 11750 57108 338 171220 3239 248 19996 343 33284 13409 14494 379 252 20426 40013 20311 308 301 21699 62813 17145 314 17903 13471 26925 311 31863 364 17905 15940 18958 311 375 314 287 6648 274 264 83583 259 319 105712 127534 154853 197565 145128 182248 96058 78502 354 163247 194023 325023 200635 ethanol phosphate 4755 1911 6555 1587 1717 14502 5560 6948 3893 2739 10788 1588 156 112 73 184 12144 10004 1643 1633 612 240 142 783 415 405 2655 284 4834 250 2988 10777 242 367 330 248 1996 114 112 251 577 646 177 117 189 110 162 441 134 198 190 217 474 253 113 127 208 179 265 25313 4792 10171 2117 4818 555 850 1058 1031 1543 1489 2083 222 5115 451 868 635 683 784 500 510 erythronic acid lactone 200 185 247 225 258 165 242 247 193 189 248 240 85 98 90 169 200 342 288 191 280 314 239 148 264 315 218 277 159 471 207 170 119 710 427 376 238 180 48 493 501 348 335 291 296 259 252 733 131 325 490 37 496 616 118 193 245 340 459 231 300 249 223 193 385 151 261 306 298 346 393 306 253 282 340 354 510 271 361 298 erythritol 800 1654 1108 1067 1116 1582 1309 1643 1171 945 1406 1398 1499 1336 882 1271 1440 1676 1441 982 1235 1342 433 408 1054 825 1258 1502 1282 1416 1046 1044 300 375 483 361 363 1635 76 287 334 342 311 429 433 495 191 397 203 303 339 395 344 438 301 264 357 429 651 1823 1492 1361 1279 965 3578 391 619 718 703 3423 1045 4650 1285 964 1567 1248 1011 4353 1328 934 enolpyruvate 82 83 97 82 112 115 97 82 73 87 98 160 107 71 118 95 102 112 97 101 286 247 128 209 2527 167 130 139 89 296 95 97 104 144 150 134 164 93 87 100 102 90 134 123 78 141 106 99 149 169 123 121 123 133 100 163 118 85 126 113 113 100 73 70 229 117 461 154 244 250 1530 434 239 284 263 368 223 356 752 193 dodecanol 165 215 195 180 166 178 255 175 167 195 200 259 253 204 197 224 198 244 279 209 178 193 215 209 292 184 232 221 218 238 162 223 270 211 253 172 169 261 381 177 222 166 194 206 289 233 222 208 187 154 203 233 288 195 324 270 219 196 186 204 237 233 204 213 187 275 169 205 188 214 230 200 267 199 207 176 183 224 170 177 dodecanoic acid, isopropanol ester 136 247 154 123 125 226 201 209 183 147 116 245 134 145 140 126 238 152 171 160 213 170 149 152 255 140 165 167 170 247 128 65 113 176 109 126 326 188 103 129 146 183 241 52 110 189 110 126 92 193 196 94 190 174 141 147 121 50 87 283 263 226 174 223 230 186 137 128 142 108 158 252 195 169 119 280 150 144 194 230 doconexent 1328 2416 83 1838 1396 1443 622 1226 999 1384 1125 1426 199 158 229 196 1844 1903 1628 2420 1550 2102 522 880 808 823 1139 1501 1309 1478 714 1542 289 1907 447 526 530 289 273 541 947 465 409 255 353 1285 439 1036 717 433 606 394 635 934 270 616 539 413 532 2808 4271 1822 2433 2399 1035 644 851 1164 1047 1461 1548 960 938 638 1406 1223 872 1058 2127 1539 digalacturonic acid 1010 423 367 910 981 1134 942 667 1383 422 752 88 69 70 52 35 690 215 695 236 264 71 265 50 715 179 580 233 534 382 918 675 1702 988 2456 90 335 51 57 589 622 1234 1157 1162 939 165 84 362 196 1574 176 1412 3404 1355 1112 233 237 75 2561 962 843 572 740 553 490 71 239 157 170 308 453 525 221 539 493 431 333 323 409 286 dehydroascorbic acid 33386 21598 42187 31845 31859 45782 45273 37070 40713 29509 48546 2175 667 600 627 847 31497 32962 31476 32608 17592 14512 3352 2292 5181 3962 29413 7355 39390 6644 39524 47908 179 25587 1826 604 325 848 148 8103 30831 5876 464 414 916 3001 442 14067 377 581 4710 256 7997 44217 118 208 277 463 3024 44273 37465 48501 38078 17302 16928 393 1892 5614 6173 4222 5449 10300 4015 10871 6841 6322 12974 7283 11585 26832 cytidine-5-monophosphate 10340 6954 24293 9318 8471 6364 8683 8250 9792 9115 8194 250 93 218 221 392 15793 9128 9123 11252 895 674 487 98 709 374 20354 895 8845 1106 10041 13917 691 10132 5509 3183 2882 179 115 6377 5080 645 2402 2607 538 501 917 4515 3494 3266 2465 1784 1968 14935 1169 2190 3021 1140 4774 12707 16808 12220 7953 6289 1329 242 630 280 633 673 592 980 468 2631 2377 863 477 1173 1448 452 cystine 1382 1344 1801 2379 1393 980 1193 1768 1918 1889 1910 7752 5703 5693 1850 5554 1568 1534 783 1225 18969 20167 3780 6064 31898 24531 1324 9832 1852 31532 1370 2106 390 1973 595 716 1264 3377 169 704 1121 1293 650 430 528 835 440 1344 690 459 992 298 902 652 200 821 529 653 641 1568 2052 1365 1172 1431 22867 619 10668 10783 9768 22619 24865 35221 16385 14834 14849 16633 17114 17603 16858 19796 cysteine-glycine 3840 9613 6000 7017 5802 4190 4638 2762 4006 4015 4749 610 3595 2759 277 245 5120 7905 3400 4853 605 766 589 432 868 860 7958 553 10584 1011 13851 6601 253 931 292 381 365 4137 198 4067 651 8252 393 439 356 549 205 601 472 377 347 473 579 682 354 1289 414 347 560 3750 5536 6713 5990 2731 3473 360 957 529 880 1031 740 11255 1000 645 654 980 1075 793 1171 1083 cysteine 3997 4650 6144 5771 7761 8669 7047 7672 6353 3796 4522 49821 1263 1336 383 782 5560 9209 7370 5572 76337 79182 19923 24480 116215 64296 7801 23322 7804 82851 5433 4657 5672 14102 13901 8210 7069 636 88 7340 13015 8069 7145 5876 3016 17825 2849 13350 5536 6440 10349 3775 11640 12754 1400 3545 4423 3632 9501 8991 5430 9815 4283 5173 67064 7475 33395 43968 46804 40887 68268 66750 53092 46835 37699 33646 44504 36516 63786 54868 creatinine 3532 2066 5446 3009 3249 5415 8646 4606 2772 2369 3112 19182 12426 8270 3156 4871 2113 4140 1924 1188 38413 31546 17212 7179 27292 14721 2010 19571 6575 18912 2283 2018 4965 25638 18696 7719 9999 6799 130 8639 11854 6027 42717 7673 5180 23621 4214 9596 5084 10174 15818 4638 15043 17976 3308 5147 4526 8140 16227 4455 2545 9747 2323 3050 42675 4177 21844 12327 11087 37987 42418 38851 19324 14058 15836 17005 21566 16090 23970 14466 conduritol-beta-expoxide 168 145 190 169 100 132 146 175 165 161 189 4626 285 253 226 287 150 223 150 112 4099 4866 2404 2358 8823 5819 154 3150 143 7886 160 180 290 1464 369 325 422 269 43 536 910 326 301 273 377 2070 295 714 342 309 464 324 514 782 324 367 489 256 487 171 182 183 142 150 5451 1120 3805 5283 5125 4674 11849 2976 3925 4335 3797 3623 6516 4021 6546 5249 citrulline 551 578 979 819 434 464 565 488 525 953 799 1356 620 633 411 837 783 815 651 746 893 876 296 494 1983 1107 741 533 605 1405 489 583 283 447 453 251 182 787 42 249 288 582 320 262 399 300 247 448 355 318 251 352 345 361 234 366 324 195 537 679 572 739 647 413 876 350 649 601 549 1068 1438 966 788 547 617 643 859 774 1068 769 citric acid 6749 2951 12085 6438 2823 10160 4245 4937 4237 7909 5517 7538 25566 19717 19163 29541 4849 7380 5734 3164 18290 14226 5705 1841 5019 10560 9079 10831 6020 27998 8946 5350 11989 21080 26792 9193 15085 28719 191 29128 95225 57709 10316 9021 15716 5769 10699 22828 9123 14367 13078 10638 19447 49966 7675 7764 22162 10517 24807 4311 7253 9836 5843 17739 24349 3730 13028 9760 15257 19269 3028 76983 5648 14122 21361 5686 5012 18231 27494 25204 citramalic acid 64 59 78 81 69 69 103 56 70 90 105 1234 206 158 120 228 93 101 75 61 539 1057 368 274 550 538 76 474 103 759 76 121 82 87 115 98 88 206 57 73 65 81 82 88 74 439 75 87 54 101 85 105 97 105 64 69 113 130 105 81 76 115 84 81 2960 116 677 926 1056 1041 1645 795 1302 932 1203 868 1226 1537 1390 932 cis-gondoic acid 549 398 578 435 792 1365 579 688 942 511 849 68 77 68 92 68 513 446 217 333 143 190 94 100 55 154 417 93 470 161 353 379 83 41 112 52 114 41 54 85 156 68 102 96 59 72 131 122 85 102 113 91 110 78 66 97 81 91 40 811 660 597 335 510 144 167 172 123 156 54 29 92 148 107 118 148 121 100 111 130 cholesterol 253165 219631 345935 203385 203327 119743 170036 185268 163409 184322 176746 144005 133867 151506 145482 155953 279818 249351 270111 255360 348602 266893 169273 160625 588853 365930 344443 272064 203581 382718 229766 210779 141536 623355 453670 372509 276228 147698 1125 401800 269670 125656 263335 343069 142138 175133 121773 613657 560444 296080 322071 259363 186979 732962 166639 260198 307075 234850 340147 368597 322033 241552 222278 182017 285174 85173 362187 186489 262542 395353 504715 283026 272087 345305 333689 364069 470189 466173 738135 299417 cholestan-3-ol 1107 850 1934 745 1028 626 755 881 658 811 813 1756 151 215 168 159 1085 982 1261 869 5982 4052 2475 2598 11466 6564 1806 5359 603 6998 1118 807 743 2616 1370 1892 1371 145 90 1895 1313 358 1153 1856 675 2466 497 2447 1554 1170 1273 1151 673 2714 608 827 1255 1032 1233 1881 1228 900 860 780 3752 914 5216 2691 3800 5853 8585 4097 3638 4696 4141 5059 7929 6139 9609 4449 cellobiose 5300 6843 68718 70962 8688 13718 7988 5757 12284 5810 5026 149 97 80 103 211 53679 8621 5134 79880 117 56 122 65 102 213 4708 114 8336 293 5853 6653 391 209 186 259 215 89 72 182 153 176 216 137 99 65 176 254 221 229 244 162 829 1540 486 131 682 91 252 40548 3241 4636 8744 5438 88 75 218 205 115 106 109 323 103 191 273 198 172 102 109 152 capric acid 382 390 511 357 400 593 435 464 365 349 406 406 1342 620 916 1157 456 554 724 519 481 471 535 288 389 682 478 429 463 270 377 258 784 677 594 597 464 775 565 789 366 354 87 553 655 511 478 799 695 532 480 1040 742 800 659 766 792 611 637 499 510 464 505 559 449 580 559 599 587 724 243 532 740 367 811 581 385 362 436 378 bisphosphoglycerol 472 3041 238 2198 1661 3069 1144 2056 1086 448 279 126 256 89 219 106 5383 520 116 224 531 477 258 226 274 284 3028 99 7172 383 713 7623 458 323 1356 1082 798 67 58 965 1156 2449 486 2121 2107 290 2369 1311 621 394 910 2331 1137 300 3487 1274 2533 1433 991 242 169 3843 2721 1193 732 109 181 182 361 256 262 656 363 251 300 222 286 407 462 425 beta-glycerolphosphate 423 878 459 532 641 451 518 585 392 472 415 1984 161 165 141 347 481 771 296 188 3332 3242 1144 1119 3597 2638 685 1307 479 1713 470 462 193 438 271 149 226 233 47 231 367 372 182 146 147 1299 196 414 254 282 200 189 174 631 196 167 213 257 369 623 569 185 541 497 3246 631 1966 1928 2421 2590 2314 3738 2594 1792 2193 1979 1173 2828 3605 2546 beta-glutamic acid 192 187 342 454 480 1232 401 591 330 381 506 3257 59 543 64 638 434 694 237 243 5662 4819 78 2218 132 91 408 58 444 93 564 358 318 859 425 279 284 57 66 453 732 203 374 156 189 96 229 474 44 348 325 110 794 1055 108 132 378 222 449 504 532 879 334 398 126 56 47 93 3476 3744 6692 137 4270 95 3003 72 82 3273 5220 3959 beta-alanine 4616 6909 5761 9989 7119 5599 8714 8582 9113 7318 9291 4092 601 609 477 777 10171 13622 10018 8485 3264 2706 1148 1654 2975 3475 6983 1398 4261 3665 5035 5458 644 1492 1284 958 746 783 226 1089 1422 1154 912 661 711 1632 824 1380 633 744 898 636 1067 1676 623 576 644 604 1075 10640 8567 9673 7097 4500 3585 708 2549 1936 2597 4431 4493 3439 3498 1961 1816 2282 3505 3308 4901 2709 benzoic acid 2955 4167 4970 5135 3868 3926 3805 3097 2667 2968 4942 5000 17529 11849 10866 19221 4487 6580 4388 4913 4162 4932 4706 2777 6428 4978 5560 6494 4620 8342 2910 2755 5009 6462 7158 4976 4489 18482 4298 5465 4658 3121 4734 4700 4415 4607 4885 6319 3207 4016 4380 5556 5397 5953 5682 5526 5123 4827 4193 5304 5683 3592 4823 4104 4904 4563 4493 4908 5002 5952 6165 4989 4749 5225 6459 5193 4548 4473 3554 3127 behenic acid 823 5491 4586 3292 1690 1286 758 731 792 911 2701 642 795 700 662 979 3684 2533 693 5116 589 600 811 720 789 597 13064 831 2116 1108 556 736 752 798 694 655 514 794 780 811 3791 488 582 523 779 491 767 837 868 551 703 786 674 1088 763 940 814 565 618 2079 6700 637 1675 750 563 690 722 704 693 901 804 570 692 814 977 852 706 642 749 581 aspartic acid 8906 15025 12813 17806 10386 10184 10179 8414 6882 7232 7621 107626 1984 1347 936 1900 9809 20721 18090 15293 133594 137142 36990 48723 175093 148303 12978 48404 16481 138084 14065 12131 31881 103056 82989 37048 52674 2085 168 35414 40011 27142 38687 30775 20302 39100 15684 78768 21578 41428 66681 25492 79561 75462 17135 27211 25895 25218 42153 12703 18651 13018 11582 12457 115855 37401 100564 90455 103411 108383 174992 176269 113518 76978 65262 77373 124756 112343 211667 109244 aspartate 2793 5904 4906 4510 2257 2437 2582 2705 2234 2440 2367 29173 448 583 438 828 3560 5830 5038 7055 28720 40332 11074 11574 50408 36491 3286 18864 5135 38824 4389 4413 12133 26224 21244 12058 20765 667 143 12446 9719 7696 12812 10680 8619 17273 7673 21506 8252 15470 18011 12192 16907 16452 12049 11308 11793 12847 12333 4767 5531 4376 4547 4550 20405 14089 24328 27961 36251 27405 38740 35881 28339 19838 19821 23270 26757 32241 49726 24003 asparagine 6034 8111 10015 8918 10182 8386 9269 10996 7568 7800 20856 17775 1595 12924 12860 13491 9137 11481 7503 10372 19934 14584 7498 8147 35688 17233 11760 9004 4999 26077 8101 8107 12362 6589 7719 6564 6510 4606 3150 5972 6011 14474 6252 6671 9517 8835 7680 5953 3928 6937 7281 4695 13723 8533 11488 1349 5070 2368 7018 9943 8992 8353 7346 7055 30397 6750 10904 15963 15225 14614 30415 23898 21154 11719 13049 16616 16082 14045 22364 14094 ascorbic acid 794 3765 2891 835 428 2302 2705 2748 3343 1047 1928 250 571 442 426 654 2410 3371 864 1623 365 398 142 216 561 465 1830 357 812 519 3224 2740 413 268 346 355 327 651 37 386 288 426 349 543 263 126 260 64 445 517 277 436 370 1292 396 380 540 541 635 1140 1719 2444 3360 881 614 124 322 397 330 465 479 5234 332 628 272 536 494 580 612 639 arachidonic acid 17180 34278 24736 21079 21416 37070 12451 18597 18701 15355 14424 13089 2285 2173 2422 2705 26210 34246 15303 21142 16288 18187 11727 9585 16905 15388 28065 15722 20997 24309 20511 16009 4106 15764 9208 4726 7705 2438 301 6693 8025 2092 3878 5306 3259 10073 2073 11335 4756 4098 5614 5376 8071 10554 4258 6164 6050 5638 5598 33538 41441 21087 21822 19912 13161 6476 13244 12253 11423 14743 17501 12176 13513 10687 12452 12625 18340 10651 19784 14602 arachidic acid 3201 5246 3723 4316 3570 2262 2465 2098 1822 3425 3450 2199 4429 2963 2746 5645 3269 5161 2901 4476 2543 2399 2345 1290 3004 3831 4370 1963 2887 4620 2345 2189 2786 3392 2741 1467 1634 267 2732 2690 8974 1333 1610 1353 2585 2077 1981 2874 3121 1529 2109 2580 2247 3155 3064 2905 2701 1574 1357 4300 3751 2599 4059 1910 2616 1958 2301 2748 3383 3655 3433 2248 2698 2878 3801 3660 3387 3055 2600 2448 aminomalonate 4881 5926 5035 7232 4258 5018 4917 5846 5880 6250 5224 19292 3305 4750 3593 3767 5563 5535 5961 7151 18549 17665 8763 11695 8477 15567 4738 4323 4390 17096 5754 4930 7215 10676 16979 7783 8440 5373 206 5233 13203 7129 7888 4563 7739 13858 4607 18008 8941 7771 14227 9065 20117 20747 9168 4335 7200 7591 12042 4968 3485 6493 4564 3156 12723 5648 8352 9836 11489 12950 20474 13630 18746 7940 4840 5452 13615 17505 27497 19077 allantoic acid dehydrated 1742 4305 5598 8014 3452 4610 4876 4781 2965 1777 4165 950 240 162 154 441 3605 10492 3351 5364 579 437 177 157 871 467 6700 2044 7368 590 3690 2426 374 425 250 290 221 234 130 458 273 613 316 260 210 139 184 209 199 290 153 274 445 497 217 349 800 433 797 3931 6261 4941 4268 4956 10055 170 521 693 363 7258 563 2855 744 1298 2209 2793 957 3273 354 736 alanine-alanine 1970 4149 3712 4248 4990 4171 5202 5545 2916 2823 3674 4683 608 277 197 253 4102 6592 4072 5982 3995 4832 691 826 4538 4191 6665 830 6572 4312 3343 3846 379 1175 987 684 803 315 455 508 911 1123 628 474 356 1110 310 794 323 678 763 403 1035 1157 356 287 503 594 1000 6968 4103 6842 3427 9626 4413 795 1884 2074 2071 4238 5049 7696 2965 1571 1623 1409 2295 2129 2396 2371 alanine 508895 651588 547066 568270 523183 712476 557647 604921 670178 637623 686218 496769 237795 156007 136355 237941 488043 1107262 482595 608630 333665 416802 127979 174018 547928 408424 807700 186638 567568 630391 748364 490621 130810 317155 219935 116530 155445 235358 1871 180346 229919 119805 134823 127697 90229 100097 100598 207550 99421 143167 203169 95817 204296 294074 86470 131563 139936 104124 168075 370002 493139 608986 670641 439342 408584 106550 257038 304500 275104 302683 516226 333223 414865 252125 257416 291300 371436 264782 434821 325795 adipic acid 213 367 412 468 390 566 549 454 333 259 283 604 463 289 183 372 363 493 452 407 356 487 240 220 479 334 322 280 579 635 242 300 209 351 748 336 282 371 189 277 354 348 215 322 264 301 250 436 208 306 265 359 331 282 525 249 454 268 289 361 406 638 388 397 475 385 372 484 359 507 504 798 616 368 520 255 314 464 389 258 adenosine-5-monophosphate 13576 12229 31580 29957 8571 10545 12537 7584 15507 12778 19068 553 88 71 70 97 13794 18768 14405 16541 1219 1237 429 310 1992 939 24189 1347 11519 2115 14374 12272 1605 2309 2191 2069 306 49 52 2935 1345 422 786 5508 551 443 1394 2134 1430 2209 1263 2570 1515 7855 2765 1081 3137 754 3117 20082 11975 11830 12751 3976 1416 242 952 943 1318 1080 1234 2149 668 2835 3128 1461 1131 1569 2030 1169 adenosine 1513 1798 2390 2664 1134 2266 2151 2438 1643 1302 2196 771 83 67 49 128 1920 3112 1182 141 550 627 606 219 1517 432 1863 1078 2567 2804 2628 1203 937 2504 1949 774 290 67 78 1061 646 179 358 518 216 474 608 1279 1223 738 536 1397 1522 1553 1008 551 2370 265 626 2058 3349 2089 2125 1585 1053 281 597 685 841 955 634 1274 478 1698 1685 871 892 1141 1535 796 adenine 1541 972 2781 2399 1013 2785 1972 2324 1587 1066 2699 771 5175 4178 4885 5260 2303 3105 2181 2152 984 1389 838 528 1509 1218 2009 1037 1527 2165 2037 2071 686 2395 899 756 758 5339 38 1228 1710 1012 734 698 448 740 582 1423 640 882 1051 615 1233 1880 787 825 921 585 996 2485 2666 3096 1457 2134 1301 326 912 954 1060 1287 1272 1493 827 1330 1204 949 1094 1517 1494 1319 aconitic acid 67 62 107 76 50 128 67 120 105 116 69 344 251 217 123 182 67 125 112 93 532 297 260 120 460 262 84 323 66 628 106 75 87 139 129 55 142 143 94 330 500 170 93 61 83 324 65 88 73 116 91 63 52 246 120 84 152 87 112 82 86 89 115 178 493 121 268 311 429 417 483 412 286 395 445 362 643 549 703 490 97455 maybe EPA 1953 3217 2971 2110 2080 2854 1324 956 754 1709 1553 733 16071 12554 9321 12240 2881 3238 2140 1880 911 660 154 455 875 1074 2172 780 1518 863 2403 1733 368 957 417 337 443 14657 1128 584 712 299 324 306 231 825 216 909 339 411 143 342 513 662 277 191 444 306 297 3905 5178 2579 2120 1573 704 560 428 825 647 762 765 469 939 491 750 729 839 625 1129 818 5-methoxytryptamine 469 446 422 504 258 343 433 496 612 345 763 198 96 75 112 75 450 551 327 488 256 275 169 218 269 426 537 173 272 426 332 600 548 224 483 319 395 83 48 1242 1846 382 257 543 155 625 927 249 546 426 209 580 237 1929 2259 259 929 206 355 623 308 568 569 401 257 166 215 244 260 492 419 347 307 242 251 207 307 446 568 310 5-hydroxy-3-indoleacetic acid 113 141 129 114 139 205 130 111 127 93 130 90 73 113 64 84 112 123 113 83 86 67 87 62 89 51 108 113 105 61 112 116 526 861 618 607 448 50 59 615 631 947 496 193 399 76 464 794 315 467 511 353 625 1125 205 556 612 376 621 117 120 125 102 128 178 66 75 92 70 341 96 303 105 149 254 88 68 274 100 61 5'-deoxy-5'-methylthioadenosine 529 312 870 771 295 569 503 547 455 268 685 342 65 60 72 76 762 818 532 733 521 396 198 203 572 431 630 275 465 584 549 476 364 662 407 303 462 65 69 74 438 174 313 269 149 180 226 587 314 378 393 272 387 721 303 66 460 246 369 1037 81 940 455 487 365 181 353 354 380 501 513 378 261 472 408 320 405 427 503 432 4-hydroxyhippuric acid 182 124 149 37 99 115 125 128 124 274 129 179 41 84 71 89 125 238 134 103 213 288 151 155 212 215 133 239 114 428 159 138 62 67 73 106 101 68 52 52 99 46 92 77 51 110 78 112 49 64 52 101 90 102 55 49 60 45 68 215 92 154 119 75 832 53 131 171 161 835 143 763 276 380 667 340 402 671 258 319 4-hydroxybutyric acid 107 350 396 263 468 995 494 591 525 406 907 339 119 78 90 181 344 222 139 245 254 218 190 149 551 253 542 217 313 224 356 243 171 322 220 144 155 148 125 195 183 117 138 174 135 201 137 242 137 120 209 146 195 290 146 184 161 102 145 497 460 345 200 216 230 144 121 194 194 203 333 358 393 186 232 191 158 151 211 152 4-aminobutyric acid 243 389 465 355 327 385 372 445 313 520 399 1297 65 61 84 74 250 380 232 474 1264 937 340 387 960 842 156 306 306 761 81 118 96 337 321 164 102 70 82 83 125 73 126 103 73 418 61 308 105 98 165 101 214 434 77 7 77 70 154 679 184 340 298 95 865 199 337 405 386 615 1198 1240 1175 429 418 307 548 403 843 360 41682 acc mass = ketodeoxyhexonate 387 306 322 391 198 377 393 525 523 476 294 152 106 102 241 250 256 314 321 332 174 175 76 147 147 207 242 133 206 174 489 399 134 120 143 119 96 321 214 103 161 150 121 161 136 148 60 193 101 139 115 110 239 196 116 105 87 72 129 438 256 380 263 293 133 89 104 136 170 219 248 158 162 130 112 69 190 256 198 189 3-phosphoglycerate 378 750 183 737 376 204 299 288 108 331 329 10252 73 63 75 162 378 1304 1045 1136 14857 18398 3700 15497 30622 20282 519 3541 302 6522 217 350 1213 1179 2188 865 1032 99 71 1342 1720 2362 1431 1178 1508 3382 746 1203 1230 1454 1207 1585 682 842 1753 1380 1538 1515 2362 432 135 435 1508 419 14730 3356 24519 27317 21488 28367 42909 31465 14048 11805 10676 16880 23791 30213 24080 27500 3-hydroxybutyric acid 9941 5643 10542 7457 4499 19454 18723 14331 15550 3645 12477 2387 2544 2531 1691 2672 11007 26327 10057 9066 2021 1067 178 806 1438 1098 7268 2414 7213 1773 7780 15531 4940 9145 1009 1701 419 2723 3996 2531 2330 3511 2131 3674 3610 7495 1492 4913 3778 4535 85 5623 6265 5198 13004 4806 8497 14438 6296 35811 36300 22346 9540 12382 977 1210 1266 1039 3377 4442 2898 487 1976 1592 451 1844 3155 2268 1673 2574 3,6-anhydro-D-galactose 617 1520 871 1243 515 1018 504 869 564 992 1208 652 131 176 129 171 1030 1449 1079 972 725 1031 392 579 3815 1152 1469 529 485 1943 389 415 162 178 150 150 142 215 386 249 252 227 210 242 175 410 108 209 155 149 146 159 242 251 201 153 183 132 162 1076 1462 420 1137 560 414 212 381 468 530 524 849 295 397 387 278 346 481 394 328 294 2-monopalmitin 1700 1270 7218 6913 1295 1861 1297 1216 2581 661 2885 2328 4999 4625 5190 5978 5916 1640 6377 1068 2642 4604 1323 999 2282 2577 7693 2110 6306 5993 6599 5965 5283 1702 5122 5590 6034 5670 5586 620 7423 5976 5491 5385 5683 1638 6005 6598 5571 5224 5471 5353 5851 1205 5342 6837 6225 5575 5436 6996 1895 6280 1401 5664 2985 767 2106 1320 1305 2772 2181 1744 3033 778 1734 1494 2627 2508 4507 3112 2-monoolein 21527 20574 10319 16274 21494 24616 21952 9715 43856 20004 34081 2431 203 270 294 390 7314 15748 3872 19436 3330 4014 2962 1151 3184 2633 10653 2755 9547 7078 13025 9240 306 1662 494 432 607 247 658 1097 2510 771 484 300 515 2873 539 1242 298 340 505 379 502 1279 286 702 346 489 391 11343 29821 7684 13680 4850 4526 3043 3741 2724 2238 2757 1735 1038 8863 2983 3403 4054 5450 2410 6257 3921 2-hydroxyvaleric acid 5193 1081 3774 3890 1176 1484 1255 866 674 8305 1255 1100 1862 2265 1261 3370 2691 1152 687 846 1571 862 3339 790 1722 1385 1176 1413 1181 1321 4728 5924 868 1550 1072 3330 862 3159 3967 1331 3672 3739 1749 1128 980 818 2916 1856 566 1384 1235 515 1136 1164 787 1250 1697 1543 2274 878 1283 1107 3635 1029 1343 820 711 1012 1206 1770 1589 1556 1069 1199 1509 1106 3167 8196 6816 580 2-hydroxyglutaric acid 613 800 806 677 706 933 875 870 773 713 814 788 242 191 132 173 606 767 776 667 1165 1364 360 384 1935 605 695 494 1070 1147 775 579 376 887 935 405 447 160 65 538 758 504 416 341 351 362 323 583 364 402 552 332 812 1027 314 408 503 417 755 819 750 1016 658 633 1180 415 574 911 611 1154 1245 4435 1227 848 898 709 640 844 852 548 2-hydroxybutanoic acid 5604 10010 7640 8972 7660 5624 4775 7295 8551 4559 9135 9305 14623 11947 11734 16721 6762 6793 5932 6979 12258 14638 6768 10471 34263 10417 11362 11589 6176 25280 6740 5152 2476 25050 8342 7460 11386 15456 24299 16378 11125 7962 7049 3276 3168 8623 2492 9245 1658 6035 917 3752 10680 17532 3527 2278 9599 6711 7202 6009 8763 6953 5509 4042 12183 9320 3007 9806 7258 8731 14130 12581 9127 9431 12040 13831 10267 11431 11624 2346 2-deoxytetronic acid 3260 756 621 917 560 778 920 738 334 294 686 4940 1513 1329 838 1841 478 573 604 863 8970 5480 4927 1744 2805 5589 711 7832 540 7894 332 426 491 977 612 695 648 1758 436 667 1343 817 435 675 1139 4799 613 792 425 517 587 1022 525 793 1452 828 981 1050 855 853 886 710 583 733 1643 770 2076 2071 1890 4178 5152 2550 2684 2774 2411 2430 5402 2705 4899 3060 21683 glycerol-1-phosphate byproduct 1090 1135 2197 1774 567 1046 1392 1558 935 1404 1479 797 1067 456 433 1430 1427 2175 648 2210 4384 4332 3567 1160 2716 3593 1809 3513 1039 3003 579 482 775 2116 1357 1074 883 1143 248 1004 1650 1694 866 1014 907 3362 422 2055 773 959 1519 944 1824 2969 486 620 826 865 1799 1852 1281 1051 1681 794 9183 706 2388 2495 5381 5728 3990 9115 3630 3838 5804 3406 2628 7100 4859 2637 2,3-dihydroxybutanoic acid 66 67 98 53 92 52 80 83 61 70 71 295 166 142 153 162 87 57 73 83 520 333 289 165 371 191 86 363 99 451 37 55 79 79 46 60 72 106 51 58 92 98 57 79 82 88 100 94 68 80 110 134 137 116 98 105 89 122 117 82 72 96 45 81 123 89 184 269 259 321 353 253 267 259 203 113 396 277 442 289 1-monostearin 1158 1397 2275 1614 2249 1792 1399 1338 1594 380 857 767 660 470 715 820 1957 1768 1225 753 1376 1476 1207 948 1901 1163 2449 1290 1342 1774 1177 1208 513 1208 893 823 1007 685 610 1274 1191 482 765 835 314 1083 673 1354 876 1125 631 750 432 1206 498 1001 1024 785 821 2816 2376 1365 1278 763 1377 1181 1244 1273 1261 929 1476 1546 2111 1263 1199 3303 1529 1108 1651 767 1-monopalmitin 1892 2116 1356 1858 1264 2721 1363 1632 2966 2009 2212 890 712 713 612 789 512 1535 390 1068 939 1728 666 257 1013 781 2054 736 1324 1396 1266 1505 635 1354 933 573 723 681 392 905 162 204 645 70 645 383 1090 450 555 361 475 692 355 106 546 1094 897 698 638 2566 1597 2143 901 986 1141 859 781 1727 232 679 588 718 1054 754 919 1288 928 403 1028 786 1-kestose 4197 25235 16592 19597 18084 23265 21690 13558 4513 3462 11907 58 62 71 35 77 11354 29088 1611 15996 75 56 52 73 74 96 36632 85 26688 69 3049 2414 86 73 69 415 89 59 64 130 85 95 215 82 80 90 95 47 53 68 95 72 44 89 76 86 100 102 73 14528 28795 14016 14329 14039 60 54 57 65 74 90 62 61 48 71 68 72 76 77 67 45 1,5-anhydroglucitol 1989 2107 2463 2323 3442 4348 4321 4481 4245 4466 5463 3322 32684 28766 27643 38096 1992 2719 1770 2290 5482 5673 2099 2552 7352 5112 5879 3212 1844 7762 2104 2321 2298 3442 2343 4761 5674 36552 61 6977 6025 6893 5485 2251 4851 1925 4330 2883 1968 2580 1915 2159 2151 3472 2266 2252 2665 2043 2758 2521 2347 2396 2256 1487 2207 691 1490 1957 1791 2073 2291 1207 1988 2044 1672 1745 2259 2498 2716 2292 2,5-dihydroxypyrazine 27107 38485 70429 42365 29242 37850 36863 35920 27125 26727 32623 174 119 144 86 113 52380 48358 33198 56176 184 139 90 90 355 246 69655 146 34483 307 30817 32507 5608 24184 15586 7644 2954 113 70 13494 10803 4697 5386 9192 2326 103 4885 9579 7126 7572 6434 6754 9016 24900 6127 7500 5814 2444 12291 52917 43008 36619 36256 28760 402 79 228 169 182 327 316 320 210 218 250 222 196 288 182 255 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Quantified m/z Retention Index KEGG ID PubChem ID xylulose 173 553450 xylose 307 546699 xylonolactone 217 535176 xylonic acid isomer 189 590775 xylitol 217 567437 xanthosine 325 926133 xanthine 353 701688 valine 144 313502 uridine 217 861508 uric acid 441 731038 urea 189 336356 uracil 241 385735 UDP-N-acetylglucosamine 226 625003 UDP-glucuronic acid 217 585473 UDP GlcNAc 226 627437 tyrosine 218 671252 tryptophan 202 780482 trans-4-hydroxyproline 158 460662 tocopherol gamma 223 1026121 tocopherol alpha 237 1067809 thymidine 170 349402 threonine 218 409568 threonic acid 292 497572 threitol 217 467595 taurine 326 556690 tartaric acid 292 532135 sulfuric acid 227 285430 sucrose 271 912704 succinic acid 247 370737 succinate semialdehyde 113 297024 stearic acid 117 787622 squalene 95 976237 spermidine 174 774747 sorbitol 217 667922 shikimic acid 204 611100 serine 218 395020 sebacic acid, di(2-octyl) ester 185 968699 ribulose-5-phosphate 357 735908 ribose-5-phosphate 315 731096 ribose 217 553135 ribonic acid 292 597646 ribitol 217 575497 raffinose 361 1120886 pyruvic acid 174 213805 pyrophosphate 110 327517 putrescine 174 588872 p-tolyl glucuronide 180 847531 pseudo uridine 217 813899 propane-1,3-diol NIST 177 214380 proline 142 364716 pipecolinic acid 156 404121 phthalic acid 147 567345 phosphogluconic acid 299 847013 phosphoethanolamine 299 603912 phosphoenolpyruvate 211 518184 phosphate 314 345365 phenylethylamine 174 510327 phenylalanine 218 537804 phenaceturic acid 91 654351 pentono-1,4-lactone 102 587644 pelargonic acid 117 399229 parabanic acid 100 464991 pantothenic acid 291 690887 palmitoleic acid 311 704511 palmitic acid 313 713809 oxoproline 156 485935 oxalic acid 190 260513 orotic acid 254 586317 ornithine 142 529384 oleic acid 339 779120 octanol 187 247010 octadecanol 327 755409 nonadecanoic acid 117 822782 N-methylalanine 130 286855 nicotinic acid 180 353934 nicotinamide 179 471602 N-acetylmannosamine 319 722897 N-acetylglutamate 216 604748 n-acetyl-d-hexosamine 319 746341 myristic acid 117 634414 methyltetrahydrophenanthrenone 197 594337 methionine sulfoxide 128 605401 methionine 176 483560 methanolphosphate 241 289520 melibiose 361 988497 melezitose 361 1146704 mannose 205 645856 maltotriose 361 1176044 maltose 204 946601 malic acid 233 463180 maleimide 154 245118 maleic acid 245 363611 lyxitol 217 573587 lysine 156 663483 linolenic acid 108 780376 linoleic acid 150 777414 levoglucosan 204 569637 leucine 158 346101 lauric acid 117 547906 lactose 191 935640 lactitol 361 959541 lactic acid 191 215238 isothreonic acid 292 489385 isomaltose 204 993307 isoleucine 158 359251 isocitric acid 245 616323 inositol-4-monophosphate 315 846510 inosine-5'-monophosphate 169 1018687 inosine 230 897184 indole-3-lactate 202 764586 indole-3-acetate 202 684929 hypoxanthine 265 619128 hydroxylamine 146 253158 hydroxycarbamate 278 325948 histidine 154 664395 hexuronic acid 160 667373 hexose-6-phosphate 387 806282 hexonic acid 217 698302 hexitol 217 704741 hexadecylglycerol 205 867593 heptadecanoic acid 117 751309 guanosine 324 954962 glycolic acid 177 227215 glycocyamine 171 511016 glycine 248 368707 glycerol-alpha-phosphate 357 590747 glycerol-3-galactoside 204 800205 glycerol 205 344466 glyceric acid 189 377495 glutathione 213 761296 glutaric acid 261 421596 glutamine dehydrated 227 519033 glutamine 156 600315 glutamic acid 246 529100 glutamate 174 489240 glucose-6-phosphate 387 818275 glucose-1-phosphate 217 594647 glucose 319 659798 gluconic acid 333 693148 glucoheptulose 217 828606 gamma-aminobutyric acid 102 364801 galactose-6-phosphate 387 828102 galactonic acid 292 690882 galactinol 204 1017580 fumaric acid 245 392338 fucose 160 578299 fructose-6-phosphate 315 804279 fructose-1-phosphate 387 803180 fructose 307 641863 ethanolamine 174 340131 ethanol phosphate 211 317291 erythronic acid lactone 247 407495 erythritol 217 471922 enolpyruvate 217 234394 dodecanol 243 507619 dodecanoic acid, isopropanol ester 200 536494 doconexent 91 902819 digalacturonic acid 169 988150 dehydroascorbic acid 303 641371 cytidine-5-monophosphate 169 974825 cystine 218 804619 cysteine-glycine 220 715335 cysteine 220 500158 creatinine 115 502599 conduritol-beta-expoxide 318 701723 citrulline 157 623406 citric acid 273 617342 citramalic acid 247 456203 cis-gondoic acid 367 847372 cholesterol 129 1078536 cholestan-3-ol 215 1082070 cellobiose 204 932179 capric acid 229 452386 bisphosphoglycerol 299 764660 beta-glycerolphosphate 243 574470 beta-glutamic acid 232 525547 beta-alanine 248 435564 benzoic acid 179 339067 behenic acid 117 920648 aspartic acid 232 480387 aspartate 160 433075 asparagine 188 553078 ascorbic acid 332 672898 arachidonic acid 91 837115 arachidic acid 117 856421 aminomalonate 218 455754 allantoic acid dehydrated 259 723539 alanine-alanine 116 523110 alanine 116 244189 adipic acid 111 474435 adenosine-5-monophosphate 169 1038688 adenosine 236 918039 adenine 264 646534 aconitic acid 229 586815 97455 maybe EPA 93 840764 5-methoxytryptamine 174 864466 5-hydroxy-3-indoleacetic acid 290 777606 5'-deoxy-5'-methylthioadenosine 236 967036 4-hydroxyhippuric acid 294 784581 4-hydroxybutyric acid 233 325027 4-aminobutyric acid 304 488730 41682 acc mass = ketodeoxyhexonate 144 605091 3-phosphoglycerate 227 610734 3-hydroxybutyric acid 191 278829 3,6-anhydro-D-galactose 231 588886 2-monopalmitin 129 890356 2-monoolein 129 941794 2-hydroxyvaleric acid 131 309587 2-hydroxyglutaric acid 247 506306 2-hydroxybutanoic acid 131 258161 2-deoxytetronic acid 189 433456 21683 glycerol-1-phosphate byproduct 211 524126 2,3-dihydroxybutanoic acid 292 384796 1-monostearin 129 959214 1-monopalmitin 129 901749 1-kestose 361 1123027 1,5-anhydroglucitol 217 633969 2,5-dihydroxypyrazine 241 397526 METABOLITES_END #END