#METABOLOMICS WORKBENCH kpaglia_20210610_090610_mwtab.txt DATATRACK_ID:2679 STUDY_ID:ST001842 ANALYSIS_ID:AN002985 PROJECT_ID:000000 VERSION 1 CREATED_ON June 28, 2021, 10:39 am #PROJECT PR:PROJECT_SUMMARY Nonalcoholic fatty liver disease (NAFLD) is a spectrum of liver pathology PR:PROJECT_SUMMARY ranging from simple steatosis to nonalcoholic steatohepatitis (NASH); the latter PR:PROJECT_SUMMARY is characterized by inflammation and fibrosis. Risk factors for NALFD include PR:PROJECT_SUMMARY obesity, diabetes, hyperlipidemia, and hypertension—all of which are features PR:PROJECT_SUMMARY of metabolic syndrome. NAFLD is a very heterogeneous disease, as it presents in PR:PROJECT_SUMMARY different patterns in males and females and in patients from different PR:PROJECT_SUMMARY ethnicities, with unclear predictors for development and severity of disease. PR:PROJECT_SUMMARY Previous studies have shown that NAFLD is 1.4 times more frequent in Hispanics PR:PROJECT_SUMMARY than in Caucasians. One of the major challenges in NAFLD is the lack of PR:PROJECT_SUMMARY accurate, noninvasive biomarkers for the detection of the most aggressive PR:PROJECT_SUMMARY presentation, NASH. The gold standard for the diagnosis is liver biopsy, which PR:PROJECT_SUMMARY is an invasive procedure associated with possible complications. Noninvasive PR:PROJECT_SUMMARY diagnosis of NASH is a major unmet medical need and there are no PR:PROJECT_SUMMARY ethnicity-specific biomarkers that can diagnose this condition and predict its PR:PROJECT_SUMMARY progression. Therefore, the main gap in knowledge that this proposal and line of PR:PROJECT_SUMMARY research will address is the characterizing the different plasma and liver PR:PROJECT_SUMMARY metabolomics profile of patients with fatty liver from two ethnicities (Latinos PR:PROJECT_SUMMARY vs. Caucasians) and of both sexes. The overall hypothesis of the present study PR:PROJECT_SUMMARY is that the higher incidence of nonalcoholic fatty liver (NAFL) in Latino PR:PROJECT_SUMMARY patients is reflected in a different plasma and liver metabolomics profile PR:PROJECT_SUMMARY compared to Caucasian patients with further sex-related differences. PR:PROJECT_SUMMARY Characterization of metabolite networks can aid in identifying the mechanistic PR:PROJECT_SUMMARY underpinnings of sex and ethnic driven differences in NAFL which could help PR:PROJECT_SUMMARY diagnose and establish a prognosis of this condition, especially in the critical PR:PROJECT_SUMMARY transition from NAFL to the more aggressive nonalcoholic steatohepatitis PR:PROJECT_SUMMARY (NASH).To address this hypothesis, plasma metabolomics profile of samples from PR:PROJECT_SUMMARY male and female Latino and Caucasian bariatric surgery patients with NAFL and PR:PROJECT_SUMMARY from healthy subjects will be compared. Metabolomics findings will be related PR:PROJECT_SUMMARY with liver pathology and liver transcriptome profiles from intraoperatively PR:PROJECT_SUMMARY obtained liver biopsies using correlation, network, and pathway analysis. PR:INSTITUTE University of California, Davis PR:DEPARTMENT Department of Internal Medicine, Division of Gastroenterology and Hepatology PR:LABORATORY Medici Lab PR:FIRST_NAME Valentina PR:ADDRESS 4150 V Street - PSSB Suite 3500 - 95817 Sacramento CA PR:EMAIL vmedici@ucdavis.edu PR:PHONE (916) 734 3751 PR:FUNDING_SOURCE The National Institutes of Health (NIH)-West Coast Metabolomic Center WCMC) PR:FUNDING_SOURCE grant number DK104770 PR:PROJECT_TITLE Identification of unique metabolite networks between Latino and Caucasian PR:PROJECT_TITLE patients with nonalcoholic fatty liver disease (NAFLD) PR:LAST_NAME Medici #STUDY ST:STUDY_TITLE Identification of unique metabolite networks between Latino and Caucasian ST:STUDY_TITLE patients with nonalcoholic fatty liver disease (NAFLD) (part II) ST:STUDY_SUMMARY Nonalcoholic fatty liver disease (NAFLD) is a spectrum of liver pathology ST:STUDY_SUMMARY ranging from simple steatosis to nonalcoholic steatohepatitis (NASH); the latter ST:STUDY_SUMMARY is characterized by inflammation and fibrosis. Risk factors for NALFD include ST:STUDY_SUMMARY obesity, diabetes, hyperlipidemia, and hypertension—all of which are features ST:STUDY_SUMMARY of metabolic syndrome. NAFLD is a very heterogeneous disease, as it presents in ST:STUDY_SUMMARY different patterns in males and females and in patients from different ST:STUDY_SUMMARY ethnicities, with unclear predictors for development and severity of disease. ST:STUDY_SUMMARY Previous studies have shown that NAFLD is 1.4 times more frequent in Hispanics ST:STUDY_SUMMARY than in Caucasians. One of the major challenges in NAFLD is the lack of ST:STUDY_SUMMARY accurate, noninvasive biomarkers for the detection of the most aggressive ST:STUDY_SUMMARY presentation, NASH. The gold standard for the diagnosis is liver biopsy, which ST:STUDY_SUMMARY is an invasive procedure associated with possible complications. Noninvasive ST:STUDY_SUMMARY diagnosis of NASH is a major unmet medical need and there are no ST:STUDY_SUMMARY ethnicity-specific biomarkers that can diagnose this condition and predict its ST:STUDY_SUMMARY progression. Therefore, the main gap in knowledge that this proposal and line of ST:STUDY_SUMMARY research will address is the characterizing the different plasma and liver ST:STUDY_SUMMARY metabolomics profile of patients with fatty liver from two ethnicities (Latinos ST:STUDY_SUMMARY vs. Caucasians) and of both sexes. The overall hypothesis of the present study ST:STUDY_SUMMARY is that the higher incidence of nonalcoholic fatty liver (NAFL) in Latino ST:STUDY_SUMMARY patients is reflected in a different plasma and liver metabolomics profile ST:STUDY_SUMMARY compared to Caucasian patients with further sex-related differences. ST:STUDY_SUMMARY Characterization of metabolite networks can aid in identifying the mechanistic ST:STUDY_SUMMARY underpinnings of sex and ethnic driven differences in NAFL which could help ST:STUDY_SUMMARY diagnose and establish a prognosis of this condition, especially in the critical ST:STUDY_SUMMARY transition from NAFL to the more aggressive nonalcoholic steatohepatitis ST:STUDY_SUMMARY (NASH).To address this hypothesis, plasma metabolomics profile of samples from ST:STUDY_SUMMARY male and female Latino and Caucasian bariatric surgery patients with NAFL and ST:STUDY_SUMMARY from healthy subjects will be compared. Metabolomics findings will be related ST:STUDY_SUMMARY with liver pathology and liver transcriptome profiles from intraoperatively ST:STUDY_SUMMARY obtained liver biopsies using correlation, network, and pathway analysis. ST:INSTITUTE University of California, Davis ST:DEPARTMENT Department of Internal Medicine, Division of Gastroenterology and Hepatology ST:LABORATORY Medici Lab ST:LAST_NAME Medici ST:FIRST_NAME Valentina ST:ADDRESS 4150 V Street - PSSB Suite 3500 - 95817 Sacramento CA ST:EMAIL vmedici@ucdavis.edu ST:PHONE (916) 734 3751 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:AGE_OR_AGE_RANGE 23-73 SU:GENDER Male and female SU:HUMAN_RACE Hispanic and Caucasian #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - B-1501_045 Diagnosis:NAFLD | Ethnicity:Caucasian | Organ:liver RAW_FILE_NAME=171207cZKsa01_1.cdf SUBJECT_SAMPLE_FACTORS - B-0254_048 Diagnosis:NAFLD | Ethnicity:Caucasian | Organ:liver RAW_FILE_NAME=171207cZKsa02_1.cdf SUBJECT_SAMPLE_FACTORS - B-1441_049 Diagnosis:NAFLD | Ethnicity:Caucasian | Organ:liver RAW_FILE_NAME=171207cZKsa03_1.cdf SUBJECT_SAMPLE_FACTORS - BSU-0146_042 Diagnosis:NAFLD | Ethnicity:Caucasian | Organ:liver RAW_FILE_NAME=171207cZKsa04_1.cdf SUBJECT_SAMPLE_FACTORS - B-0286_044 Diagnosis:NAFLD | Ethnicity:Caucasian | Organ:liver RAW_FILE_NAME=171207cZKsa05_1.cdf SUBJECT_SAMPLE_FACTORS - B-1297_041 Diagnosis:NAFLD | Ethnicity:Caucasian | Organ:liver RAW_FILE_NAME=171207cZKsa06_1.cdf SUBJECT_SAMPLE_FACTORS - B-1342_050 Diagnosis:NAFLD | Ethnicity:Caucasian | Organ:liver RAW_FILE_NAME=171207cZKsa07_1.cdf SUBJECT_SAMPLE_FACTORS - BSU-0197_043 Diagnosis:NAFLD | Ethnicity:Caucasian | Organ:liver RAW_FILE_NAME=171207cZKsa08_1.cdf SUBJECT_SAMPLE_FACTORS - BSU-0187_046 Diagnosis:NAFLD | Ethnicity:Caucasian | Organ:liver RAW_FILE_NAME=171207cZKsa09_1.cdf SUBJECT_SAMPLE_FACTORS - B-1513_047 Diagnosis:NAFLD | Ethnicity:Caucasian | Organ:liver RAW_FILE_NAME=171207cZKsa10_1.cdf SUBJECT_SAMPLE_FACTORS - B-0269_057 Diagnosis:NAFLD | Ethnicity:Hispanic | Organ:liver RAW_FILE_NAME=171207cZKsa11_1.cdf SUBJECT_SAMPLE_FACTORS - B-0193_051 Diagnosis:NAFLD | Ethnicity:Hispanic | Organ:liver RAW_FILE_NAME=171207cZKsa12_1.cdf SUBJECT_SAMPLE_FACTORS - B-1432_060 Diagnosis:NAFLD | Ethnicity:Hispanic | Organ:liver RAW_FILE_NAME=171207cZKsa13_1.cdf SUBJECT_SAMPLE_FACTORS - B-0262_052 Diagnosis:NAFLD | Ethnicity:Hispanic | Organ:liver RAW_FILE_NAME=171207cZKsa14_1.cdf SUBJECT_SAMPLE_FACTORS - B-1371_056 Diagnosis:NAFLD | Ethnicity:Hispanic | Organ:liver RAW_FILE_NAME=171207cZKsa15_1.cdf SUBJECT_SAMPLE_FACTORS - B-1184_054 Diagnosis:NAFLD | Ethnicity:Hispanic | Organ:liver RAW_FILE_NAME=171207cZKsa16_1.cdf SUBJECT_SAMPLE_FACTORS - B-1405_058 Diagnosis:NAFLD | Ethnicity:Hispanic | Organ:liver RAW_FILE_NAME=171207cZKsa17_1.cdf SUBJECT_SAMPLE_FACTORS - B-1148_055 Diagnosis:NAFLD | Ethnicity:Hispanic | Organ:liver RAW_FILE_NAME=171207cZKsa18_1.cdf SUBJECT_SAMPLE_FACTORS - B-0945_053 Diagnosis:NAFLD | Ethnicity:Hispanic | Organ:liver RAW_FILE_NAME=171207cZKsa19_1.cdf SUBJECT_SAMPLE_FACTORS - B-1156_059 Diagnosis:NAFLD | Ethnicity:Hispanic | Organ:liver RAW_FILE_NAME=171207cZKsa20_1.cdf SUBJECT_SAMPLE_FACTORS - HC122_034 Diagnosis:Healthy Control | Ethnicity:Caucasian | Organ:plasma RAW_FILE_NAME=171207cZKsa21_1.cdf SUBJECT_SAMPLE_FACTORS - HC121_036 Diagnosis:Healthy Control | Ethnicity:Caucasian | Organ:plasma RAW_FILE_NAME=171207cZKsa22_1.cdf SUBJECT_SAMPLE_FACTORS - K9_038 Diagnosis:Healthy Control | Ethnicity:Caucasian | Organ:plasma RAW_FILE_NAME=171207cZKsa23_1.cdf SUBJECT_SAMPLE_FACTORS - K10_039 Diagnosis:Healthy Control | Ethnicity:Caucasian | Organ:plasma RAW_FILE_NAME=171207cZKsa24_1.cdf SUBJECT_SAMPLE_FACTORS - HC117_032 Diagnosis:Healthy Control | Ethnicity:Caucasian | Organ:plasma RAW_FILE_NAME=171207cZKsa25_1.cdf SUBJECT_SAMPLE_FACTORS - HC105_037 Diagnosis:Healthy Control | Ethnicity:Caucasian | Organ:plasma RAW_FILE_NAME=171207cZKsa26_1.cdf SUBJECT_SAMPLE_FACTORS - HC126_033 Diagnosis:Healthy Control | Ethnicity:Caucasian | Organ:plasma RAW_FILE_NAME=171207cZKsa27_1.cdf SUBJECT_SAMPLE_FACTORS - M2_035 Diagnosis:Healthy Control | Ethnicity:Caucasian | Organ:plasma RAW_FILE_NAME=171207cZKsa28_1.cdf SUBJECT_SAMPLE_FACTORS - 236_028 Diagnosis:Healthy Control | Ethnicity:Hispanic | Organ:plasma RAW_FILE_NAME=171207cZKsa29_1.cdf SUBJECT_SAMPLE_FACTORS - 2_019 Diagnosis:Healthy Control | Ethnicity:Hispanic | Organ:plasma RAW_FILE_NAME=171207cZKsa30_1.cdf SUBJECT_SAMPLE_FACTORS - 26_021 Diagnosis:Healthy Control | Ethnicity:Hispanic | Organ:plasma RAW_FILE_NAME=171207cZKsa31_1.cdf SUBJECT_SAMPLE_FACTORS - 151_024 Diagnosis:Healthy Control | Ethnicity:Hispanic | Organ:plasma RAW_FILE_NAME=171207cZKsa32_1.cdf SUBJECT_SAMPLE_FACTORS - HC127_031 Diagnosis:Healthy Control | Ethnicity:Hispanic | Organ:plasma RAW_FILE_NAME=171207cZKsa33_1.cdf SUBJECT_SAMPLE_FACTORS - HC128_040 Diagnosis:Healthy Control | Ethnicity:Hispanic | Organ:plasma RAW_FILE_NAME=171207cZKsa34_1.cdf SUBJECT_SAMPLE_FACTORS - 204_027 Diagnosis:Healthy Control | Ethnicity:Hispanic | Organ:plasma RAW_FILE_NAME=171207cZKsa35_1.cdf SUBJECT_SAMPLE_FACTORS - 343_030 Diagnosis:Healthy Control | Ethnicity:Hispanic | Organ:plasma RAW_FILE_NAME=171207cZKsa36_1.cdf SUBJECT_SAMPLE_FACTORS - 197_026 Diagnosis:Healthy Control | Ethnicity:Hispanic | Organ:plasma RAW_FILE_NAME=171207cZKsa37_1.cdf SUBJECT_SAMPLE_FACTORS - 110_023 Diagnosis:Healthy Control | Ethnicity:Hispanic | Organ:plasma RAW_FILE_NAME=171207cZKsa38_1.cdf SUBJECT_SAMPLE_FACTORS - 175_025 Diagnosis:Healthy Control | Ethnicity:Hispanic | Organ:plasma RAW_FILE_NAME=171207cZKsa39_1.cdf SUBJECT_SAMPLE_FACTORS - 10_020 Diagnosis:Healthy Control | Ethnicity:Hispanic | Organ:plasma RAW_FILE_NAME=171207cZKsa40_1.cdf SUBJECT_SAMPLE_FACTORS - 316_029 Diagnosis:Healthy Control | Ethnicity:Hispanic | Organ:plasma RAW_FILE_NAME=171207cZKsa41_1.cdf SUBJECT_SAMPLE_FACTORS - 80_022 Diagnosis:Healthy Control | Ethnicity:Hispanic | Organ:plasma RAW_FILE_NAME=171207cZKsa42_1.cdf SUBJECT_SAMPLE_FACTORS - P-3182_008 Diagnosis:NAFLD | Ethnicity:Caucasian | Organ:plasma RAW_FILE_NAME=171207cZKsa43_1.cdf SUBJECT_SAMPLE_FACTORS - P-3194_001 Diagnosis:NAFLD | Ethnicity:Caucasian | Organ:plasma RAW_FILE_NAME=171207cZKsa44_1.cdf SUBJECT_SAMPLE_FACTORS - P-0432_003 Diagnosis:NAFLD | Ethnicity:Caucasian | Organ:plasma RAW_FILE_NAME=171207cZKsa45_1.cdf SUBJECT_SAMPLE_FACTORS - P-3266_007 Diagnosis:NAFLD | Ethnicity:Caucasian | Organ:plasma RAW_FILE_NAME=171207cZKsa46_1.cdf SUBJECT_SAMPLE_FACTORS - P-0361_005 Diagnosis:NAFLD | Ethnicity:Caucasian | Organ:plasma RAW_FILE_NAME=171207cZKsa47_1.cdf SUBJECT_SAMPLE_FACTORS - P-0185_002 Diagnosis:NAFLD | Ethnicity:Caucasian | Organ:plasma RAW_FILE_NAME=171207cZKsa48_1.cdf SUBJECT_SAMPLE_FACTORS - P-1006_004 Diagnosis:NAFLD | Ethnicity:Caucasian | Organ:plasma RAW_FILE_NAME=171207cZKsa49_1.cdf SUBJECT_SAMPLE_FACTORS - P-0788_006 Diagnosis:NAFLD | Ethnicity:Caucasian | Organ:plasma RAW_FILE_NAME=171207cZKsa50_1.cdf SUBJECT_SAMPLE_FACTORS - P-0320_009 Diagnosis:NAFLD | Ethnicity:Hispanic | Organ:plasma RAW_FILE_NAME=171208cZKsa01_1.cdf SUBJECT_SAMPLE_FACTORS - P-3200_014 Diagnosis:NAFLD | Ethnicity:Hispanic | Organ:plasma RAW_FILE_NAME=171208cZKsa02_1.cdf SUBJECT_SAMPLE_FACTORS - P-3043_012 Diagnosis:NAFLD | Ethnicity:Hispanic | Organ:plasma RAW_FILE_NAME=171208cZKsa03_1.cdf SUBJECT_SAMPLE_FACTORS - P-1010_010 Diagnosis:NAFLD | Ethnicity:Hispanic | Organ:plasma RAW_FILE_NAME=171208cZKsa04_1.cdf SUBJECT_SAMPLE_FACTORS - P-3011_017 Diagnosis:NAFLD | Ethnicity:Hispanic | Organ:plasma RAW_FILE_NAME=171208cZKsa05_1.cdf SUBJECT_SAMPLE_FACTORS - P-0796_015 Diagnosis:NAFLD | Ethnicity:Hispanic | Organ:plasma RAW_FILE_NAME=171208cZKsa06_1.cdf SUBJECT_SAMPLE_FACTORS - P-3008_013 Diagnosis:NAFLD | Ethnicity:Hispanic | Organ:plasma RAW_FILE_NAME=171208cZKsa07_1.cdf SUBJECT_SAMPLE_FACTORS - P-3242_018 Diagnosis:NAFLD | Ethnicity:Hispanic | Organ:plasma RAW_FILE_NAME=171208cZKsa08_1.cdf SUBJECT_SAMPLE_FACTORS - P-3227_016 Diagnosis:NAFLD | Ethnicity:Hispanic | Organ:plasma RAW_FILE_NAME=171208cZKsa09_1.cdf SUBJECT_SAMPLE_FACTORS - P-2546_011 Diagnosis:NAFLD | Ethnicity:Hispanic | Organ:plasma RAW_FILE_NAME=171208cZKsa10_1.cdf #COLLECTION CO:COLLECTION_SUMMARY Blood was collected as a part of a routine/pre-operation check up, not more than CO:COLLECTION_SUMMARY 2 weeks prior to operation day (bariatric surgery) for the NAFLD group and among CO:COLLECTION_SUMMARY normal BMI healthy volunteers for the control group. All volunteers were fasted CO:COLLECTION_SUMMARY 10-12 hours before collection. Liver was collected and frozen. CO:SAMPLE_TYPE Blood (serum) #TREATMENT TR:TREATMENT_SUMMARY Subjects were divided into two groups either: Healthy control or Nonalcoholic TR:TREATMENT_SUMMARY fatty liver disease (NAFLD) #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Sample preparation of blood plasma or serum samples for CSH, HILIC and GC SP:SAMPLEPREP_SUMMARY analysis Purpose: This SOP describes sample extraction and preparation of blood SP:SAMPLEPREP_SUMMARY plasma or serum for lipid profiling on the CSH, and HILIC platform by liquid SP:SAMPLEPREP_SUMMARY chromatography/ mass spectrometry (LC-MS) as well as primary metabolomics SP:SAMPLEPREP_SUMMARY platform on GC/MS. This method is to be used when there is low sample volume for SP:SAMPLEPREP_SUMMARY separate extractions, and when more than one platform is to be used in a SP:SAMPLEPREP_SUMMARY project. References: Matyash V, Liebisch G, Kurzchalia TV, Shevchenko A and SP:SAMPLEPREP_SUMMARY Schwudke D (2008) Lipid extraction by methyl-tert-butyl ether for SP:SAMPLEPREP_SUMMARY high-throughput lipidomics. J Lip Res 2008, 49: 1137-1146 Starting material: SP:SAMPLEPREP_SUMMARY Plasma/serum: 20 µL sample volume or aliquot Equipment: Centrifuge Eppendorf SP:SAMPLEPREP_SUMMARY 5415 D Calibrated pipettes 20-200µL and 100-1000µL Multi-Tube Vortexer (VWR SP:SAMPLEPREP_SUMMARY VX-2500) Orbital Mixing Chilling/Heating Plate (Torrey Pines Scientific SP:SAMPLEPREP_SUMMARY Instruments) Speed vacuum concentration system (Labconco Centrivap cold trap) SP:SAMPLEPREP_SUMMARY Chemicals: Product Manufacturer & Part Number Eppendorf tubes 1.5 mL, uncolored SP:SAMPLEPREP_SUMMARY Eppendorf 022363204 Eppendorf tubes 2 mL, uncolored Eppendorf 022363352 Crushed SP:SAMPLEPREP_SUMMARY ice UC Davis Water, LC/MS Grade Fisher Optima W6-4 MTBE, HPLC Grade Acros SP:SAMPLEPREP_SUMMARY Organics 389050010 Methanol, LC/MS Grade Fisher A456-4 Bioreclamation human SP:SAMPLEPREP_SUMMARY plasma (disodium EDTA) Bioreclamation HMPLEDTA Acetonitrile, HPLC Grade Fisher SP:SAMPLEPREP_SUMMARY Optima A955-4 Iso-Propanol, HPLC Grade Fisher A461-4 Sample Preparation: SP:SAMPLEPREP_SUMMARY Preparation of extraction solvent Combine 120 mL of chilled MeOH/QC mix with 400 SP:SAMPLEPREP_SUMMARY mL of chilled MTBE/Cholesterol Ester 22:1 in a clean 500 mL stock bottle. Mix SP:SAMPLEPREP_SUMMARY thoroughly by swirling or stir plate and store at -20°C until use. *See SOP SP:SAMPLEPREP_SUMMARY “QC mix for LC-MS lipid analysis” for preparation of MeOH/QC mix and SP:SAMPLEPREP_SUMMARY MTBE/Cholesterol Ester 22:1. Preparation of Clean Up solvent For 1 L of SP:SAMPLEPREP_SUMMARY extraction solvent, combine 375 mL of acetonitrile, 375 mL of isopropanol, and SP:SAMPLEPREP_SUMMARY 250 mL water in a 1 L bottle conditioned with the aforementioned chemicals. If a SP:SAMPLEPREP_SUMMARY different total volume of extraction solvent is needed, simply mix acetonitrile, SP:SAMPLEPREP_SUMMARY isopropanol, and water in volumes in proportion 3:3:2. Purge the extraction SP:SAMPLEPREP_SUMMARY solution mix for 5 min with nitrogen with small bubbles. Make sure that the SP:SAMPLEPREP_SUMMARY nitrogen line is flushed out of air before using it for degassing the extraction SP:SAMPLEPREP_SUMMARY solvent solution. Store at -20°C until use. Note: if solvent freezes, sonicate SP:SAMPLEPREP_SUMMARY until thawed and mix before use. Extraction Thaw raw samples/controls at room SP:SAMPLEPREP_SUMMARY temperature (or in the refrigerator at 4˚C) and either invert the tube or SP:SAMPLEPREP_SUMMARY vortex 10 sec at low speed to homogenize. Aliquot 20 μL of plasma sample into a SP:SAMPLEPREP_SUMMARY 1.5 mL Eppendorf tube. Keep all samples on ice. Add 975 µL ice-cold 3:10 (v/v) SP:SAMPLEPREP_SUMMARY MeOH/MTBE + QC mix/CE 22:1 extraction solvent mixture to each aliquot, keeping SP:SAMPLEPREP_SUMMARY the extraction solvent on ice during the procedure. Vortex samples for 10 SP:SAMPLEPREP_SUMMARY seconds, then shake for 5 minutes at 4°C on the orbital mixer. Add 188 µL room SP:SAMPLEPREP_SUMMARY temperature LC/MS grade water to each tube. Vortex tubes for 20 seconds and then SP:SAMPLEPREP_SUMMARY centrifuge for 2 min at 14,000 rcf. Transfer the upper organic phase to two SP:SAMPLEPREP_SUMMARY separate tubes (350 µL/each tube) for lipidomics analysis. Transfer 75 µL of SP:SAMPLEPREP_SUMMARY the remaining organic phase to a 2, 15, or 50 mL tube for pools, depending on SP:SAMPLEPREP_SUMMARY number of samples in the study. Transfer the bottom aqueous phase to two SP:SAMPLEPREP_SUMMARY separate tubes (110 µL/each tube) for HILIC/GC-TOF analysis. Dry down one tube SP:SAMPLEPREP_SUMMARY from each phase by centrivap, keeping the undried tubes as backups. Store all SP:SAMPLEPREP_SUMMARY tubes at -20˚C until ready for analysis. Clean up step for GC only (and SP:SAMPLEPREP_SUMMARY pooling) Resuspend the dried aliquot with 500 μL 3:3:2 (v/v/v) ACN:IPA:H2O SP:SAMPLEPREP_SUMMARY (degassed as given above) and vortex for about 10 sec. Centrifuge for 2 min at SP:SAMPLEPREP_SUMMARY 14000 rcf. Remove 450 uL supernatant to a clean 1.5 mL eppendorf tube. SP:SAMPLEPREP_SUMMARY Tranfering remainder to a 2, 15, 50 mL Tube, dependent on number of samples. SP:SAMPLEPREP_SUMMARY Aliquot out 1.9 mL uL of supernatant to new 2ml eppendorf tubes. Centrifuge for SP:SAMPLEPREP_SUMMARY 2 min at 14000 rcf Aliquot out 4x450 uL of supernatant into clean 1.5 mL SP:SAMPLEPREP_SUMMARY Eppendorf tubes. Evaporate to comeplete dryness in the Labconco Centruvap cold SP:SAMPLEPREP_SUMMARY trap concentrator. Submit to derivatization . Pooling (CSH platform only) SP:SAMPLEPREP_SUMMARY Transfer multiple 350 µL aliquots of pooled samples to 1.5 mL Eppendorf tubes, SP:SAMPLEPREP_SUMMARY one aliquot for every 10 samples in the study. If there is still pool remaining, SP:SAMPLEPREP_SUMMARY prepare additional aliquots for backup. Evaporate to complete dryness in the SP:SAMPLEPREP_SUMMARY Labconco Centrivap cold trap concentrator. Store all tubes at -20°C until ready SP:SAMPLEPREP_SUMMARY for analysis. Quality assurance For every 10 samples, extract a method blank (20 SP:SAMPLEPREP_SUMMARY µL of H2O) and a sample control (20 µL human Bioreclamation or analogous SP:SAMPLEPREP_SUMMARY species plasma) in addition to samples. For large studies (>100 samples), for SP:SAMPLEPREP_SUMMARY every 100 samples a NIST plasma extract should be prepared in the same manner as SP:SAMPLEPREP_SUMMARY positive controls. Disposal of waste Collect all chemicals in appropriate SP:SAMPLEPREP_SUMMARY bottles and follow the disposal rules. Collect residual plasma/serum samples in SP:SAMPLEPREP_SUMMARY specifically designed red ‘biohazard’ waste bags. Extraction of Mammalian SP:SAMPLEPREP_SUMMARY Tissue Samples: Liver 1. References: Fiehn O, Kind T (2006) Metabolite profiling SP:SAMPLEPREP_SUMMARY in blood plasma. In: Metabolomics: Methods and Protocols. Weckwerth W (ed.), SP:SAMPLEPREP_SUMMARY Humana Press, Totowa NJ (in press) 2.Starting material: Liver sample: weigh 4mg SP:SAMPLEPREP_SUMMARY per sample into 2mL Eppendorf tubes. 3. Equipment: Centrifuge (Eppendorf 5415 D) SP:SAMPLEPREP_SUMMARY Calibrated pipettes 1-200μl and 100-1000μl Eppendorf tubes 2mL, clear (Cat. SP:SAMPLEPREP_SUMMARY No. 022363204) Centrifuge tubes 50mL, polypropylene Eppendorff Tabletop SP:SAMPLEPREP_SUMMARY Centrifuge (Proteomics core Lab.) ThermoElectron Neslab RTE 740 cooling bath at SP:SAMPLEPREP_SUMMARY –20°C MiniVortexer (VWR) Orbital Mixing Chilling/Heating Plate (Torrey Pines SP:SAMPLEPREP_SUMMARY Scientific Instruments) Speed vacuum concentration system (Labconco Centrivap SP:SAMPLEPREP_SUMMARY cold trap) Turex mini homogenizer 4. Chemicals Acetonitrile, LCMS grade (JT SP:SAMPLEPREP_SUMMARY Baker; Cat. No.9829-02) Isopropanol, HPLC grade (JT Baker; Cat. No. 9095-02) SP:SAMPLEPREP_SUMMARY Methanol Acetone Crushed ice 18 MΩ pure water (Millipore) Nitrogen line with SP:SAMPLEPREP_SUMMARY pipette tip pH paper 5-10 (EMD Chem. Inc.) 5. Procedure Preparation of SP:SAMPLEPREP_SUMMARY extraction mix and material before experiment: Switch on bath to pre-cool at SP:SAMPLEPREP_SUMMARY –20°C (±2°C validity temperature range) Check pH of acetonitrile and SP:SAMPLEPREP_SUMMARY isopropanol (pH7) using wetted pH paper Make the extraction solution by mixing SP:SAMPLEPREP_SUMMARY acetonitrile, isopropanol and water in proportions 3 : 3 : 2 De-gas the SP:SAMPLEPREP_SUMMARY extraction solution for 5 min with nitrogen. Make sure that the nitrogen line SP:SAMPLEPREP_SUMMARY was flushed out of air before using it for degassing the extraction solvent SP:SAMPLEPREP_SUMMARY solution Sample Preparation Weigh 4mg tissue sample in to a 2mL Eppendorf tube. SP:SAMPLEPREP_SUMMARY Add 1mL extraction solvent to the tissue sample and homogenize for 45 seconds SP:SAMPLEPREP_SUMMARY ensuring that sample resembles a powder. In between samples, clean the SP:SAMPLEPREP_SUMMARY homogenizer in solutions of methanol, acetone, water, and the extraction solvent SP:SAMPLEPREP_SUMMARY in the order listed. Vortex samples for 10 seconds, then 5 minutes on 4°C SP:SAMPLEPREP_SUMMARY shaker. Centrifuge the samples for 2 minutes at 14,000 rcf. Aliquot 500µL SP:SAMPLEPREP_SUMMARY supernatant for analysis, and 500µL for a backup. Store backup aliquots in the SP:SAMPLEPREP_SUMMARY -20°C freezer. Evaporate one 500µl analysis aliquot in the Labconco Centrivap SP:SAMPLEPREP_SUMMARY cold trap concentrator to complete dryness (typically overnight). The dried SP:SAMPLEPREP_SUMMARY aliquot is then re-suspended with 500μl 50% acetonitrile (degassed as given) SP:SAMPLEPREP_SUMMARY Centrifuge for 2 minutes at 14,000 rcf using the centrifuge Eppendorf 5415. SP:SAMPLEPREP_SUMMARY Remove supernatant to a new Eppendorf tube. Evaporate the supernatant to dryness SP:SAMPLEPREP_SUMMARY in the the Labconco Centrivap cold trap concentrator. Submit to derivatization. SP:SAMPLEPREP_SUMMARY The residue should contain membrane lipids because these are supposedly not SP:SAMPLEPREP_SUMMARY soluble enough to be found in the 50% acetonitrile solution. Therefore, this SP:SAMPLEPREP_SUMMARY ‘membrane residue’ is now taken for membrane lipidomic fingerprinting using SP:SAMPLEPREP_SUMMARY the nanomate LTQ ion trap mass spectrometer. Likely, a good solvent to SP:SAMPLEPREP_SUMMARY redissolve the membrane lipids is e.g. 75% isopropanol (degassed as given SP:SAMPLEPREP_SUMMARY above). If the ‘analysis’ aliquot is to be used for semi lipophilic SP:SAMPLEPREP_SUMMARY compounds such as tyrosine pathway intermediates (incl. dopamine, serotonine SP:SAMPLEPREP_SUMMARY etc, i.e. polar aromatic compounds), then these are supposedly to be found SP:SAMPLEPREP_SUMMARY together with the ‘GCTOF’ aliquot. We can assume that this mixture is still SP:SAMPLEPREP_SUMMARY too complex for Agilent chipLCMS. Therefore, in order to develop and validate SP:SAMPLEPREP_SUMMARY target analysis for such aromatic compounds, we should use some sort of Solid SP:SAMPLEPREP_SUMMARY Phase purification. We re-suspend the dried ‘GCTOF’ aliquot in 300 l SP:SAMPLEPREP_SUMMARY water (degassed as before) to take out sugars, aliphatic amino acids, hydroxyl SP:SAMPLEPREP_SUMMARY acids and similar logP compounds. The residue should contain our target SP:SAMPLEPREP_SUMMARY aromatics .We could also try to adjust pH by using low concentration acetate or SP:SAMPLEPREP_SUMMARY phosphate buffer. The residue could then be taken up in 50% acetonitrile and SP:SAMPLEPREP_SUMMARY used for GCTOF and Agilent chipMS experiments. The other aliquot should be SP:SAMPLEPREP_SUMMARY checked how much of our target compounds would actually be found in the SP:SAMPLEPREP_SUMMARY ‘sugar’ fraction. 6. Problems To prevent contamination disposable material SP:SAMPLEPREP_SUMMARY is used. Control pH from extraction mix. 7. Quality assurance For each sequence SP:SAMPLEPREP_SUMMARY of sample extractions, perform one blank negative control extraction by applying SP:SAMPLEPREP_SUMMARY the total procedure (i.e. all materials and plastic ware) without biological SP:SAMPLEPREP_SUMMARY sample. 8. Disposal of waste Collect all chemicals in appropriate bottles and SP:SAMPLEPREP_SUMMARY follow the disposal rules. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Primary metabolism by GCTOF CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME LECO Pegasus IV GC-time of flight mass spectrometers CH:COLUMN_NAME Rtx-5Sil MS column #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Leco Pegasus IV TOF MS:INSTRUMENT_TYPE GC-TOF MS:MS_TYPE EI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS GC-TOF Method: Instruments: Gerstel CIS4 –with dual MPS Injector/ Agilent 6890 MS:MS_COMMENTS GC- Pegasus III TOF MS Injector conditions: Agilent 6890 GC is equipped with a MS:MS_COMMENTS Gerstel automatic liner exchange system (ALEX) that includes a multipurpose MS:MS_COMMENTS sample (MPS2) dual rail, and a Gerstel CIS cold injection system (Gerstel, MS:MS_COMMENTS Muehlheim, Germany) with temperature program as follows: 50°C to 275°C final MS:MS_COMMENTS temperature at a rate of 12 °C/s and hold for 3 minutes. Injection volume is MS:MS_COMMENTS 0.5 μl with 10 μl/s injection speed on a splitless injector with purge time of MS:MS_COMMENTS 25 seconds. Liner (Gerstel #011711-010-00) is changed after every 10 samples, MS:MS_COMMENTS (using the Maestro1 Gerstel software vs. 1.1.4.18). Before and after each MS:MS_COMMENTS injection, the 10 μl injection syringe is washed three times with 10 μl ethyl MS:MS_COMMENTS acetate. Gas Chromatography conditions: A 30 m long, 0.25 mm i.d. Rtx-5Sil MS MS:MS_COMMENTS column (0.25 μm 95% dimethyl 5% diphenyl polysiloxane film) with additional 10 MS:MS_COMMENTS m integrated guard column is used (Restek, Bellefonte PA). 99.9999% pure Helium MS:MS_COMMENTS with built-in purifier (Airgas, Radnor PA) is set at constant flow of 1 ml/min. MS:MS_COMMENTS The oven temperature is held constant at 50°C for 1 min and then ramped at MS:MS_COMMENTS 20°C/min to 330°C at which it is held constant for 5 min. Mass spectrometer MS:MS_COMMENTS settings: A Leco Pegasus IV time of flight mass spectrometer is controlled by MS:MS_COMMENTS the Leco ChromaTOF software vs. 2.32 (St. Joseph, MI). The transfer line MS:MS_COMMENTS temperature between gas chromatograph and mass spectrometer is set to 280°C. MS:MS_COMMENTS Electron impact ionization at 70V is employed with an ion source temperature of MS:MS_COMMENTS 250°C. Acquisition rate is 17 spectra/second, with a scan mass range of 85-500 MS:MS_COMMENTS Da. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS normalized peak height MS_METABOLITE_DATA_START Samples B-1501_045 B-0254_048 B-1441_049 BSU-0146_042 B-0286_044 B-1297_041 B-1342_050 BSU-0197_043 BSU-0187_046 B-1513_047 B-0269_057 B-0193_051 B-1432_060 B-0262_052 B-1371_056 B-1184_054 B-1405_058 B-1148_055 B-0945_053 B-1156_059 HC122_034 HC121_036 K9_038 K10_039 HC117_032 HC105_037 HC126_033 M2_035 236_028 2_019 26_021 151_024 HC127_031 HC128_040 204_027 343_030 197_026 110_023 175_025 10_020 316_029 80_022 P-3182_008 P-3194_001 P-0432_003 P-3266_007 P-0361_005 P-0185_002 P-1006_004 P-0788_006 P-0320_009 P-3200_014 P-3043_012 P-1010_010 P-3011_017 P-0796_015 P-3008_013 P-3242_018 P-3227_016 P-2546_011 Factors Diagnosis:NAFLD | Ethnicity:Caucasian | Organ:liver Diagnosis:NAFLD | Ethnicity:Caucasian | Organ:liver Diagnosis:NAFLD | Ethnicity:Caucasian | Organ:liver Diagnosis:NAFLD | Ethnicity:Caucasian | Organ:liver Diagnosis:NAFLD | Ethnicity:Caucasian | Organ:liver Diagnosis:NAFLD | Ethnicity:Caucasian | Organ:liver Diagnosis:NAFLD | Ethnicity:Caucasian | Organ:liver Diagnosis:NAFLD | Ethnicity:Caucasian | Organ:liver Diagnosis:NAFLD | Ethnicity:Caucasian | Organ:liver Diagnosis:NAFLD | Ethnicity:Caucasian | Organ:liver Diagnosis:NAFLD | Ethnicity:Hispanic | Organ:liver Diagnosis:NAFLD | Ethnicity:Hispanic | Organ:liver Diagnosis:NAFLD | Ethnicity:Hispanic | Organ:liver Diagnosis:NAFLD | Ethnicity:Hispanic | Organ:liver Diagnosis:NAFLD | Ethnicity:Hispanic | Organ:liver Diagnosis:NAFLD | Ethnicity:Hispanic | Organ:liver Diagnosis:NAFLD | Ethnicity:Hispanic | Organ:liver Diagnosis:NAFLD | Ethnicity:Hispanic | Organ:liver Diagnosis:NAFLD | Ethnicity:Hispanic | Organ:liver Diagnosis:NAFLD | Ethnicity:Hispanic | Organ:liver Diagnosis:Healthy Control | Ethnicity:Caucasian | Organ:plasma Diagnosis:Healthy Control | Ethnicity:Caucasian | Organ:plasma Diagnosis:Healthy Control | Ethnicity:Caucasian | Organ:plasma Diagnosis:Healthy Control | Ethnicity:Caucasian | Organ:plasma Diagnosis:Healthy Control | Ethnicity:Caucasian | Organ:plasma Diagnosis:Healthy Control | Ethnicity:Caucasian | Organ:plasma Diagnosis:Healthy Control | Ethnicity:Caucasian | Organ:plasma Diagnosis:Healthy Control | Ethnicity:Caucasian | Organ:plasma Diagnosis:Healthy Control | Ethnicity:Hispanic | Organ:plasma Diagnosis:Healthy Control | Ethnicity:Hispanic | Organ:plasma Diagnosis:Healthy Control | Ethnicity:Hispanic | Organ:plasma Diagnosis:Healthy Control | Ethnicity:Hispanic | Organ:plasma Diagnosis:Healthy Control | Ethnicity:Hispanic | Organ:plasma Diagnosis:Healthy Control | Ethnicity:Hispanic | Organ:plasma Diagnosis:Healthy Control | Ethnicity:Hispanic | Organ:plasma Diagnosis:Healthy Control | Ethnicity:Hispanic | Organ:plasma Diagnosis:Healthy Control | Ethnicity:Hispanic | Organ:plasma Diagnosis:Healthy Control | Ethnicity:Hispanic | Organ:plasma Diagnosis:Healthy Control | Ethnicity:Hispanic | Organ:plasma Diagnosis:Healthy Control | Ethnicity:Hispanic | Organ:plasma Diagnosis:Healthy Control | Ethnicity:Hispanic | Organ:plasma Diagnosis:Healthy Control | Ethnicity:Hispanic | Organ:plasma Diagnosis:NAFLD | Ethnicity:Caucasian | Organ:plasma Diagnosis:NAFLD | Ethnicity:Caucasian | Organ:plasma Diagnosis:NAFLD | Ethnicity:Caucasian | Organ:plasma Diagnosis:NAFLD | Ethnicity:Caucasian | Organ:plasma Diagnosis:NAFLD | Ethnicity:Caucasian | Organ:plasma Diagnosis:NAFLD | Ethnicity:Caucasian | Organ:plasma Diagnosis:NAFLD | Ethnicity:Caucasian | Organ:plasma Diagnosis:NAFLD | Ethnicity:Caucasian | Organ:plasma Diagnosis:NAFLD | Ethnicity:Hispanic | Organ:plasma Diagnosis:NAFLD | Ethnicity:Hispanic | Organ:plasma Diagnosis:NAFLD | Ethnicity:Hispanic | Organ:plasma Diagnosis:NAFLD | Ethnicity:Hispanic | Organ:plasma Diagnosis:NAFLD | Ethnicity:Hispanic | Organ:plasma Diagnosis:NAFLD | Ethnicity:Hispanic | Organ:plasma Diagnosis:NAFLD | Ethnicity:Hispanic | Organ:plasma Diagnosis:NAFLD | Ethnicity:Hispanic | Organ:plasma Diagnosis:NAFLD | Ethnicity:Hispanic | Organ:plasma Diagnosis:NAFLD | Ethnicity:Hispanic | Organ:plasma xylulose NIST 4634 3257 1755 3451 4602 2195 4081 4037 2563 2822 3590 2585 3514 5022 5867 4440 2489 3368 748 797 826 546 660 617 1061 694 1042 715 739 407 779 523 586 1203 987 821 830 736 1288 971 431 852 940 1169 1053 784 1467 576 1217 698 729 823 1013 1709 1040 918 729 841 xylose 336 258 356 908 316 277 395 222 305 326 327 222 301 238 220 218 380 410 618 833 582 492 585 712 510 532 436 739 550 639 598 312 314 1271 612 461 597 669 621 610 437 495 539 1548 477 634 914 628 520 540 1027 979 756 714 498 1011 379 722 xylonolactone NIST 3271 1782 1851 4119 2103 2761 2693 1910 1696 1839 1258 1005 2009 1703 3158 3012 628 1620 16 12 39 285 175 66 42 57 173 25 17 0 0 14 81 332 63 73 26 16 290 36 25 266 42 7040 22 111 28 47 22 35 0 37 281 80 0 51 13 77 xylitol 63486 27279 39365 45016 36511 32303 24664 41820 53933 50026 48079 20562 50474 66801 81713 52411 58370 62080 882 1266 1270 859 592 1330 1349 1492 1199 741 1169 881 1222 735 680 2437 1485 1246 1111 1459 1240 1313 982 1572 1672 3259 1489 1112 2508 1536 1764 1363 2250 1749 1767 1321 2193 1803 1994 1644 xanthine 41309 87669 59150 32930 64763 52840 48715 25607 29755 29450 43137 35195 104882 60291 73102 29827 31695 39333 107 97 119 1039 242 147 180 640 195 165 163 126 157 105 127 187 186 183 222 62 248 222 797 346 171 213 305 199 195 324 263 248 192 304 501 261 379 901 274 285 valine 64643 83875 103014 71665 104284 78985 71840 50463 67382 57411 91456 61148 67012 70843 81185 87741 55437 65783 352224 432885 505609 399123 324992 327796 303358 474891 454768 323647 502007 341576 374908 263436 387865 438724 351520 253744 314875 361627 367701 338704 316525 343514 243201 297971 557052 347090 527427 305228 297339 307790 522898 357922 337191 349940 359592 377502 502214 461002 uridine 9197 24956 4987 3370 8484 6186 2603 28721 7792 6764 7659 19484 9841 13917 5785 2633 11615 22204 3470 2604 2916 169 4568 1024 1124 157 4908 2493 3866 3179 7477 1605 875 1564 4899 1140 4338 2160 1207 2522 6440 2497 4226 2308 5681 691 2664 1259 1368 4816 2414 4262 3681 930 3854 2890 908 1479 uric acid 28100 65275 61255 20207 35926 53108 29503 27072 20902 30203 35283 30629 8295 37224 34559 33449 22732 10727 155351 124146 51947 110809 121381 25422 154785 61807 155920 52931 98241 48863 110465 101157 171206 103640 206617 57276 31158 99580 149471 176732 207561 131858 114534 167237 193516 108649 93266 53101 57501 72820 120362 143880 261570 151999 40940 82908 143614 95157 urea 102631 190519 417300 61985 62536 111004 108255 42063 61536 97537 116863 88041 146063 120621 77957 112003 62067 45943 443928 541621 717206 327923 121034 98043 571406 607425 568446 377427 612756 638432 387134 400167 475829 583767 350819 441397 500932 395108 534909 181391 530993 520558 499053 1629142 44899 480770 568087 379113 362510 546262 356774 608667 571301 250950 404973 689265 356359 560334 uracil 8562 9375 8031 6169 9372 8650 8789 10014 8972 7782 10380 8850 4957 8576 11137 7224 8955 13559 364 310 279 326 506 404 334 207 344 301 285 267 360 535 394 325 254 302 349 211 350 276 405 459 348 143 350 452 300 185 364 443 321 365 371 328 364 187 268 296 UDP-N-acetylglucosamine 7352 10281 7643 8885 8463 9003 7479 8027 2887 6893 5935 9013 11723 8006 8072 6328 5016 7803 271 369 390 109 213 184 207 152 170 200 245 235 558 140 264 397 296 189 225 216 324 173 153 466 238 1093 150 77 532 73 112 175 146 270 261 509 217 293 152 168 UDP-glucuronic acid 9886 32801 15344 22564 18694 27895 14035 7397 22558 32400 25104 23024 19844 16431 4554 20797 23511 2793 665 507 999 573 464 6095 573 814 745 882 361 887 238 346 666 1184 1092 1153 909 903 755 856 259 2458 472 6228 352 781 1114 587 696 244 7085 842 739 2100 817 1092 601 326 tyrosine 124241 177014 244314 67725 219346 132448 98423 108822 94483 91555 131762 137599 156910 156403 178439 146682 103249 124643 154569 175987 199273 203925 187147 171133 138263 416257 273917 184974 217887 185464 96421 146732 187410 273898 257626 135604 233060 163989 270232 305243 221049 237708 184686 187115 406615 183894 246650 137748 541193 106684 359763 210904 203105 213842 316936 103679 309409 217820 tryptophan 5271 5902 16097 5114 11620 8432 3478 4745 1879 5015 2597 6983 5035 6617 7437 6246 2099 3790 42273 70108 22073 65168 387 462 443 139860 11972 1602 70918 37657 1373 229 394 463 999 376 828 495 8719 10760 393 1165 516 14828 1128 1334 15885 17118 679 324 492 418 1182 898 501 499 70156 13278 threonine 49196 47875 47139 37566 53301 46464 44519 17922 25038 46933 55956 57883 50074 40551 46128 46488 23185 23878 59587 93320 68990 84225 54756 55151 37521 57892 69411 59997 65963 61918 41377 46326 56969 61936 62788 34031 67063 55574 60993 64771 46576 40435 30221 16312 86439 61710 125685 26762 89995 42123 53754 54293 64046 39151 58147 65192 64444 67234 threonic acid 15860 14992 10983 13182 13953 20142 40838 3475 29544 26403 30812 14959 9771 4350 14418 7620 18904 24575 6262 9327 7698 18362 5735 10106 6225 21169 5815 8435 7343 7930 9698 9027 9853 2759 2562 11704 11200 6357 9576 9306 7735 13927 18744 33763 23727 5740 7509 8128 7405 5115 13718 10377 9150 13375 6291 10266 5888 8993 threitol 14728 24755 1805 495 320 506 347 577 735 512 14687 571 680 393 332 407 595 490 1411 974 1354 1105 1389 1566 1258 1955 2205 1391 1933 814 4756 482 1839 1829 1330 909 2156 669 2339 1243 2543 1329 2853 26929 1408 896 1140 1161 1715 846 1918 2622 1655 930 777 1446 1340 1108 taurine 384 3993 7212 688 1774 3239 62 26 63 22 3108 8278 4879 3667 806 802 6 62 59 14 26 155 87 35 41 223 15 56 68 33 73 81 62 57 58 68 62 37 11 18 12 51 41 43 30 39 41 42 29 25 30 33 13 48 41 60 28 0 tartaric acid 9171 160 491 333 154 86 4697 137 2963 322 173 355 141 129 137 267 447 881 66 82 78 58 1226 33 39 131 92 54 35 33 40 67 25 61 57 27 118 25 1410 45 48 91 89 38769 60 75 69 23 59 32 76 209 91 42 62 36 77 76 sulfuric acid 55 8 22 52 18 10 23 76939 19202 11 585 446 0 17 28 25 29607 25932 78 76 98 72 81 107 79 93 23 47 58 89 84 52 45 116 49 21 37 70 65 62 77 118 27 824 49 60 82 971 41 43 48 51 43 111 58 83 64 41 sucrose 17335 1368 1007 572 681 973 10819 419 2861 652 501 191 519 1858 1102 1760 858 5964 1633 448 394 715 400 7089 1107 950 983 631 421 443 577 684 682 2165 5666 1131 1025 746 2483 513 539 652 647 26925 990 1014 1151 1568 3062 2501 1753 1074 3948 303 494 6036 750 630 succinic acid 1478 2096 6912 4282 1089 959 1471 809 3063 1075 1097 4403 1551 778 957 1278 1588 1344 2130 2390 2502 2902 1999 2058 2076 2422 2628 2082 2485 2531 1061 2263 2328 1872 1517 2009 2502 2209 2021 1895 3692 2239 2631 1767 2601 2260 3741 3281 2734 1975 4483 3122 3106 3231 2992 2961 6005 4023 stearic acid 410164 428561 291870 857638 737092 531732 707014 361396 841195 699241 390676 339487 697169 348633 454670 299796 522880 608992 496679 381232 559315 594877 796283 853492 553118 518392 498885 636992 462779 637294 1602821 920855 745183 625850 735893 875261 735720 571048 495345 622837 792462 874081 878564 568622 624435 817880 336952 990957 532914 915093 654220 528887 874665 791940 703921 878073 506555 618244 sorbitol 23835 7808 11071 6141 8340 3036 7919 23993 10256 20599 6960 5365 3676 14487 14072 13232 15759 17702 1669 1459 2354 1114 1682 6963 2260 1277 1860 1374 3150 747 1437 1604 2003 3998 1975 1857 1531 1561 1297 10154 1828 1429 1539 38334 3241 3423 2435 2671 2967 1657 2724 2052 2004 1439 1487 2438 1994 1730 shikimic acid 16040 6805 14295 22699 34490 14999 9518 35188 9595 17169 8379 5259 8789 28116 12797 20299 7921 14819 19463 7810 6775 5457 9752 8735 10904 10207 23477 16574 10718 3541 22434 19419 12473 14122 7012 18458 9939 14933 30520 35083 21624 41727 25929 23669 12285 21859 11910 12436 12834 27201 11329 17951 49268 30984 48404 11046 28615 19336 serine 65867 67039 83423 59887 99729 53031 71375 20252 20407 57245 90531 117293 68421 93006 82460 68552 32256 11413 46606 71620 48586 83295 45668 28397 23602 63528 49656 62382 72341 56329 33673 32649 65589 33073 31203 35738 67324 45604 36200 34544 37453 32379 27211 4545 41872 45700 50885 9829 51489 38169 34238 51539 43505 48670 19993 25844 72915 32289 saccharic acid 1523 3571 1479 2227 1157 1936 1302 1052 1893 753 1532 1952 2323 1824 1869 1754 2301 1925 487 230 380 630 493 1055 524 357 239 270 389 472 298 467 714 618 574 451 470 628 609 623 389 508 651 660 563 270 307 552 652 331 772 587 321 456 409 544 544 261 ribulose-5-phosphate 8815 3317 1177 3422 4711 13774 11990 8831 4773 7551 2670 5757 8417 3170 8536 5146 2391 4888 65 68 76 29 474 68 50 28 73 76 60 51 37 70 35 379 44 135 66 20 52 68 35 387 49 5 38 100 67 96 34 28 63 33 18 93 23 28 48 30 ribose-5-phosphate 7543 7810 8249 7051 5976 18164 10111 5009 5157 3287 12487 5927 11938 11724 7992 5633 3563 7044 150 388 63 267 440 91 452 167 365 181 302 160 291 297 445 316 545 154 188 213 391 503 453 325 385 684 510 251 278 184 263 268 350 394 653 286 168 88 500 279 ribose 145356 54928 52271 134427 150195 67938 44713 89725 89717 90803 92343 27596 66126 95304 188959 86441 68606 97825 901 913 1017 1004 552 655 873 1665 1221 821 738 956 3284 1837 714 1376 983 820 1142 951 1078 993 1055 4132 895 11019 1012 1004 876 535 778 752 928 1178 4807 3271 2814 1056 3070 755 ribonic acid 767 873 1267 910 2675 4159 1297 4204 4882 3848 899 1008 2630 732 687 724 1347 3030 966 665 1551 1415 1238 938 1147 1398 1057 1109 510 820 1108 1165 1047 1755 1303 1047 1465 1446 646 1376 1354 1309 1379 17696 308 866 321 1370 1028 762 444 1876 1289 1280 1150 486 904 898 ribonic acid isomer 3554 3431 2868 3106 2792 3979 1111 4061 4713 4328 4155 2540 2386 3098 2150 1107 2736 2836 618 690 696 1445 1238 1322 822 402 648 1048 588 586 452 1095 811 1047 1320 1118 839 1360 901 818 1262 790 933 17382 1503 521 410 655 1043 449 1957 1760 819 696 452 1188 904 686 ribitol 37978 17929 16702 11829 37998 16968 14897 24400 26227 27600 28540 12171 28995 33250 60828 25156 21917 45072 1140 1161 1166 771 679 841 1395 1044 1075 1129 1376 773 1455 818 634 1507 1182 1210 1282 1298 1653 1246 983 1321 1264 1566 1563 1320 1327 1063 1710 1083 1218 1254 726 1315 1229 1073 1469 1458 quinic acid 3047 2609 200 291 1562 478 534 175 805 161 188 191 142 321 297 372 1348 4922 450 2907 1909 2010 1430 3985 265 3869 366 621 1477 1135 1776 2094 3175 3540 157 465 874 672 1440 3507 492 882 3150 3750 299 150 1530 163 586 421 6797 297 757 345 4516 138 112 231 pyruvic acid 4694 1918 5626 2705 1475 5476 3062 3036 3475 1152 4782 1112 6202 791 3629 3621 2684 5792 642 1495 2316 2629 739 566 2017 625 938 481 1472 481 649 985 1443 1581 2110 525 838 1078 1225 536 2356 1316 782 1547 1514 1068 2406 1446 1250 1063 1422 1116 801 938 1404 1203 891 1295 pyrophosphate 33712 34577 37776 25865 13169 29824 28933 73510 44537 42473 50515 43206 32731 20885 37118 34888 58344 47958 3389 4980 3757 4263 5120 3412 3019 3282 8054 3853 2997 3920 4704 3551 2554 2959 3916 3494 4702 3503 2531 3637 3499 3721 2901 1735 3933 5061 3487 4252 3074 4470 4984 3200 4144 4925 4199 3208 3511 5297 putrescine 3547 10874 20747 7149 5738 7909 5781 5413 6990 8838 3532 5857 4921 6239 6654 5516 12508 6865 659 1158 1031 1927 1007 1006 1576 2018 3630 816 799 695 966 557 1138 1749 1533 878 1105 1285 1092 3299 1156 792 553 1321 955 1211 740 1537 1779 790 1813 855 1023 1397 717 2279 573 2062 pseudo uridine 941 2004 7167 1326 1468 1601 1014 890 630 1493 867 1356 1781 1689 1185 1264 882 598 7630 5686 3282 5101 7398 6301 6673 3871 8309 4548 5364 3900 1548 5664 6013 3269 6801 5547 5015 5569 7614 5625 7387 9121 7128 90243 7132 4003 5576 3112 4219 5350 7820 10751 11272 11403 3508 6862 4684 6888 propane-1,3-diol NIST 2073 2138 1608 2596 1872 2319 2762 2555 5866 3278 2298 1372 1956 1869 2204 1537 3550 4104 2714 2835 2744 4524 3366 2591 2473 2052 2320 2516 2216 2514 3498 3242 2085 2993 1958 2261 2116 1656 1724 1855 2766 3456 1992 1259 1422 3848 2481 3575 2225 3009 2461 1370 2546 2567 2364 1845 2915 2799 proline 109029 94333 73086 161468 88007 95474 168058 92515 214148 86678 95538 71887 77730 81194 88714 82353 108972 162443 75940 65249 116023 104637 136920 115000 104427 49246 108475 125642 94801 123770 158308 117317 88730 95745 105308 124937 104758 103927 88250 104406 109950 120911 98856 21393 107072 162267 318108 133265 52018 139420 120090 91643 118287 119670 67827 57617 221681 108349 phosphogluconic acid 3484 7671 1367 4953 3433 3714 3727 3316 3554 3027 7169 5783 2778 2685 3205 2944 1494 2466 17022 16384 18732 191 12538 10125 12194 242 14756 14795 15692 14438 20429 11456 9711 10610 11497 11829 10106 11030 14897 13652 10288 11380 12023 9561 12039 16178 14674 20173 8459 12599 9885 10141 17770 13683 18197 14413 13843 20369 phosphoethanolamine 41809 77995 49196 37857 64297 35883 21356 30295 21079 38088 70823 55739 81155 90741 78283 3520 42260 95360 244 442 174 227 291 237 192 548 280 239 223 187 232 400 424 391 476 276 370 123 534 376 292 292 212 659 155 237 283 72 217 243 252 212 310 296 142 142 178 85 phosphoenolpyruvate 4483 11389 9524 2056 19845 7468 3367 1185 1368 4849 5328 15251 11348 3783 5590 2999 581 5278 950 2416 956 3651 257 365 164 5561 3814 1092 898 847 96 149 661 1682 994 356 1432 395 1385 929 121 457 158 237 1705 478 850 44 401 89 27 744 417 762 297 57 1414 946 phosphate 188249 219465 217955 258255 188427 194906 283759 227334 236455 169421 182663 176716 217563 209203 223724 175332 223691 255612 90756 124767 63295 3200 82312 74113 69530 3149 84241 102757 110491 139059 82890 62628 86240 65488 82234 122453 110870 70409 95974 120814 45130 92399 91653 35521 74813 94196 110230 46856 59658 75489 92519 65633 79161 77330 94067 62502 71639 90918 phenylethylamine 2686 4751 8769 7371 5823 8469 9245 2002 1545 8465 580 739 4752 4222 7521 10478 706 829 1133 1963 1676 1221 1160 714 1123 1955 2189 1486 1134 1230 1925 1081 880 863 762 826 1274 755 1395 1407 1030 880 942 818 1051 2213 1586 185 952 421 1211 1116 1764 1238 1551 448 1186 2055 phenylalanine 33641 36493 57521 32169 70755 33013 30516 16091 13249 23606 41254 44617 47381 31187 46560 43616 21566 31488 53115 73945 74929 79757 39445 42233 45352 126550 91996 59330 67111 53244 55507 37736 44825 95244 80351 54434 76457 61067 94854 88746 51120 71613 55346 54501 96492 48344 72040 12513 71631 39180 75491 73881 77505 84125 87318 34908 49407 72116 pentadecanoic acid 9550 8104 9254 11550 9560 7424 9728 10783 10837 13554 6756 5819 10121 10969 10611 8367 8354 8738 29960 25109 27662 14425 27915 29725 31800 17359 25500 26900 27991 27054 5258 27017 32332 23845 25260 25790 24460 29573 30390 28014 24121 24028 26679 20922 26933 24642 23788 29031 34376 68711 24480 26161 21380 6173 24634 24925 26072 25423 pelargonic acid 20062 15391 13728 25478 11081 18956 20386 15352 42742 28451 21204 21922 12719 15534 18940 12805 17642 33539 8174 13765 5540 23173 18287 27074 22015 14266 18050 13797 8052 11167 18006 24317 20873 14087 15394 16061 18652 28655 10369 18313 23706 27091 5559 14599 23666 29380 5455 20747 16071 25736 17343 10872 22765 24921 21481 19564 7336 13135 pantothenic acid 501 957 760 734 1143 810 777 684 742 447 684 2330 1502 1117 627 590 502 1020 134 93 119 118 168 182 215 168 137 113 353 314 65 160 224 277 144 153 119 113 133 98 247 404 530 1019 321 121 169 236 313 51 163 289 164 233 119 240 219 60 palmitoleic acid 100 132 97 252 71 184 324 263 351 200 311 128 116 48 138 181 372 293 384 446 448 702 328 490 312 405 424 287 619 958 641 1008 400 164 254 311 527 332 341 696 2177 3565 2629 225 921 1381 448 786 1422 3981 2745 1067 698 553 1985 697 357 1328 palmitic acid 82992 89023 59700 161926 130142 97123 146889 87963 198594 169208 88609 72394 139096 70125 88994 63979 112464 151036 96492 84540 105673 129122 152257 170809 124395 102920 100082 133263 92407 125939 224021 178140 151645 143585 163769 193763 156905 113879 125542 137065 165060 230467 217328 115101 128544 149006 72029 151515 130550 184000 163259 112090 159697 155582 137270 181998 97671 117647 oxoproline 1622254 1817689 1104590 1360353 1379663 1886752 2382255 1589753 2230631 1918123 2427441 2582080 1640765 1925933 1266012 1863149 2381092 1952130 393383 551174 514218 652707 464570 426506 663345 717262 617186 541895 379874 527117 435685 425607 493585 574304 592902 421913 668446 772896 545414 534149 406721 587773 614424 539191 771642 624904 518936 437452 526667 624425 774430 749604 661901 351564 547379 530998 396882 608002 oxalic acid 718 803 618 930 616 589 1188 1210 1682 972 596 908 618 645 765 456 785 1425 44886 35988 43046 1175 123064 73362 127122 827 65183 51880 41984 45257 63319 78374 90582 76888 76050 70169 76825 66172 72286 57526 116885 98653 85949 27869 65599 60386 50112 19810 98793 93123 102721 81522 89831 132337 95118 57914 39140 35681 ornithine 55146 123833 147793 46658 169241 120631 65102 45245 24024 40622 81590 103249 107691 77083 72095 83170 60037 49431 137440 150633 109741 472462 96497 74811 67729 329874 121032 97560 123411 119048 70706 60725 95008 205620 162372 76892 139593 45510 182078 124122 142548 167522 74835 144306 149770 156685 135930 15704 91426 41242 110642 152971 121213 168551 155062 67257 179534 99344 oleic acid 972 771 1117 2365 1666 1971 2349 2989 5001 296 311 1109 271 104 295 894 2580 2722 1309 3203 2459 3400 3387 3501 2066 3099 4528 4115 4530 6129 8425 5588 3447 1610 1657 3530 3546 2903 8432 6953 6929 1664 15511 2291 5832 7214 2308 5218 4616 7764 8000 6082 6432 5619 6837 8901 2679 444 O-phosphoserine 90 665 325 2912 1163 2247 1140 52 456 2717 1411 578 6161 2728 2544 375 234 194 61 82 65 56 27 66 36 68 18 166 83 67 63 49 43 55 6 64 49 53 50 69 54 61 52 27 28 158 24 95 59 27 35 27 136 68 42 40 35 46 noradrenaline 2324 1315 410 797 1789 2196 4227 921 905 748 134 377 470 280 1138 429 1153 1973 2458 1326 1607 266 2716 1816 4090 352 1794 2163 1046 698 6001 6209 2527 3248 1633 1471 1598 1025 1880 1697 4051 7144 2619 3389 2221 1510 2926 5298 1789 3704 928 3829 9106 2660 7281 2517 1879 5036 nicotinic acid 370 683 336 305 268 593 301 340 486 608 622 408 587 458 619 331 301 377 4304 2242 9647 212 35523 39527 33733 50 18256 12338 10399 7237 16936 23815 29458 23330 28865 23934 26916 21709 14423 16988 34884 24740 26138 13469 21064 3132 6233 7244 31554 28533 32596 24372 22392 28420 19573 20235 16558 14035 nicotinamide 26989 28318 9245 14916 32487 28233 31738 14436 19993 24488 37944 22462 30096 29011 24417 29618 20745 4392 200 209 276 213 137 200 241 236 377 39 137 232 167 1511 198 264 252 200 275 2381 186 2076 1457 188 132 299 286 237 89 1814 124 2748 173 1825 263 213 3032 139 171 270 n-acetyl-d-hexosamine 12642 7659 10974 10237 15630 6842 6099 8394 793 7182 5079 7624 8517 18932 12360 10560 4531 8065 339 324 516 578 550 404 432 393 406 439 361 354 172 265 399 353 790 264 377 543 291 352 329 301 176 1642 814 198 327 320 439 277 334 302 202 493 286 392 311 889 myristic acid 1866 1893 1450 2911 2109 1445 3727 1849 4522 4739 2015 1777 2454 1700 1855 1793 1780 3140 2295 2694 2814 4112 3314 3780 3191 2588 2773 3117 2744 3148 4756 5871 2575 2713 2934 4061 3888 3545 4821 4219 5459 8037 8251 2477 3937 5180 2227 4421 3393 9891 5492 4282 4291 4483 4933 5192 3139 3527 myo-inositol 369290 375921 425802 303247 271981 424030 481905 314930 335805 256090 277527 429666 377224 221530 353021 331136 289341 368370 33981 58176 51690 81157 60664 54478 45617 77570 52912 48507 58894 42087 54711 35996 50384 55716 46003 40690 56652 51103 86779 68476 39191 57263 37606 381267 42329 38075 35953 42672 52734 30732 54445 53119 50911 46914 42293 58951 30721 34097 methionine sulfoxide 7500 16064 12378 15278 19635 8871 8997 6104 7055 14490 8665 7874 11950 10989 12298 10402 6728 9913 6061 16088 13965 33122 12726 6548 10569 29257 15730 17637 7291 14380 6345 6717 8259 15268 19799 12312 14150 5668 13704 14888 7473 7611 5999 7363 8222 9356 10200 926 28291 4228 5703 11395 4999 8155 5495 3692 8755 6235 methionine 7324 13029 19099 5444 30402 14581 4194 1566 1291 26968 16016 18975 18901 14163 19848 21682 1945 1676 9816 10402 13001 10608 4102 6001 9144 17193 17472 4953 12780 8227 7843 8451 11844 9592 11181 7395 18975 10862 20720 20009 9579 11330 8843 1314 29537 5587 11584 2730 19955 8258 13929 10791 8253 12851 6909 4848 17856 11788 methanolphosphate 30704 65084 22554 26654 52072 58960 51449 66053 6881 29694 26021 48193 59141 94210 46661 56973 31059 34603 106 87 43 4113 77 43 43 6681 138 41 30 119 74 61 155 190 62 203 91 87 118 166 81 77 38 17 92 83 87 54 55 73 105 68 118 166 65 79 71 36 mannose 203232 95436 164250 152536 145080 86540 90556 228130 97384 161050 94077 49669 118185 249727 170807 221237 114410 131829 60530 94777 71101 67517 66452 97518 85271 84330 56021 73085 78049 71798 65804 66977 96717 94312 114740 61699 75270 101489 95041 109278 130520 95885 90909 143640 103581 82276 112070 84125 120947 117033 79947 162358 73016 132548 100849 151613 58814 97586 mannitol 1047 1814 5628 2450 2701 1750 1656 964 2517 884 178416 1558 1545 44028 1515 46850 989 1884 2534 3338 3028 5345 4339 63483 5970 10985 17566 2367 9050 2221 3060 1812 5089 20924 3450 1993 3962 2692 2448 8096 2269 2853 3467 104815 4163 2166 10620 3254 4069 1985 10496 8923 3012 3725 10137 37287 2737 2428 maltotriose 3348 6160 9025 29715 3352 4148 3684 704 7876 1570 1945 14388 2791 3019 4822 2709 3854 962 85 143 178 613 231 210 96 480 105 101 49 202 92 196 306 119 176 115 126 70 168 84 124 148 121 364 61 47 48 106 62 189 131 54 957 71 85 135 104 41 maltose 37386 31678 57857 410786 86719 27867 64044 12197 94041 14416 28956 48820 27692 19855 34963 29491 57384 12883 2432 624 2064 7595 2112 4030 826 7267 1453 967 731 779 586 1420 3026 2210 2126 1802 1673 824 1999 765 1287 1667 1408 29736 1574 1421 1565 3206 1913 1255 2763 1863 19820 1110 1439 1599 2401 1244 malic acid 70953 113991 78936 44454 49098 76793 121846 57875 102662 68665 68856 181840 76397 29289 49420 52760 55092 82945 1227 2379 1477 1994 1542 860 1289 1583 2161 877 1049 914 1131 355 600 1445 1230 1122 2228 921 1580 1120 1546 1760 2171 1518 1580 1828 487 1697 1458 1330 2569 1628 2094 1353 1318 940 1356 1237 lyxitol 7077 4746 8761 23843 7853 4560 3814 3530 3282 4299 4279 3141 6501 6275 9484 4426 5860 7532 8900 6536 11921 6967 2424 11194 7281 9317 6430 5067 8403 6549 8732 3523 5322 9061 10335 4557 7959 6892 11104 7601 5880 6734 7022 74625 9299 5762 10262 8972 4736 3228 11459 7529 10137 5952 9019 11913 6792 7364 lysine 23129 56490 87481 24336 74560 49632 27685 14804 5501 24842 20854 45888 48708 33764 40877 34128 20322 14715 40643 80683 33054 195011 41575 50690 26189 319338 99448 56629 56982 62207 27154 27069 51265 70771 75192 27575 67137 7067 26399 13731 47844 57915 27615 46225 77918 34798 70156 681 73946 7908 18748 61344 42713 104841 31766 10972 81232 51799 linoleic acid 241 437 642 846 583 400 313 814 1272 526 670 360 616 237 599 368 642 1099 1024 1429 1066 493 947 821 702 1283 1872 1803 1269 2253 1228 2938 1315 620 646 1799 448 304 2657 3257 3408 4297 6278 365 1401 3586 929 487 2132 3062 3443 2820 913 1326 2448 3058 1461 1997 levoglucosan 18227 15555 8977 16489 10099 17570 38438 4635 23717 11969 7670 11362 12931 15836 16380 17728 11183 7526 1109 510 881 1177 378 5069 802 442 372 2545 1477 2581 267 238 912 1348 2095 654 1007 4313 590 820 134 1543 1163 45158 1034 1575 3200 1011 572 564 5692 1551 1171 1439 1138 3477 3400 774 leucine 78271 93743 150087 94157 151150 90568 77859 29967 52055 64325 112690 77359 90393 101600 119440 110842 52368 52160 240054 245161 263511 274436 157386 168070 134409 281874 248038 204593 272131 198678 206904 160895 227882 254957 217354 144371 204564 176051 222050 225188 196686 195178 186637 166381 344515 205212 372028 116306 159505 154719 152605 200333 214343 210878 199735 201561 288128 233022 lauric acid 3785 3760 1867 4569 2620 2964 5354 1935 10263 14909 4146 2955 2835 936 3337 2863 3842 5716 4690 8163 3685 5141 4675 2364 5275 7976 6070 8036 4626 3436 9629 19059 3349 1806 6165 5781 2420 12275 4413 4648 2425 13825 10577 3645 7486 10218 6979 10193 3311 7050 8995 3590 8248 6667 27189 8916 7382 3569 lactulose 1081 1167 1254 45573 16894 2485 1417 475 3196 1076 544 999 765 741 891 790 3440 1390 5197 249 770 671 889 5412 700 1607 667 566 1113 421 513 2060 682 3321 1574 947 762 1084 1577 559 870 1184 1434 22130 1580 1024 1252 1347 2959 2294 1332 3714 2261 1035 914 1714 1268 1492 lactose 975 1077 1471 20493 7006 1573 1768 996 3410 559 917 1732 933 857 1324 618 1550 806 677 566 567 982 750 458 405 500 631 1090 1253 299 963 928 20 384 566 731 158 191 603 474 350 1005 493 1038 239 558 752 528 415 559 442 455 1392 1024 695 856 1160 759 lactitol 76 492 498 3129 882 402 788 229 858 386 309 495 345 761 571 660 553 171 85 69 49 46 74 44 20 51 63 26 48 18 63 51 39 25 37 58 51 72 20 17 39 18 39 434 15 72 17 401 20 19 22 26 34 44 42 268 41 282 lactic acid 198447 208909 395901 107071 144556 218569 146985 401938 217344 191174 187786 143806 224662 181434 231594 250435 377052 257788 101545 55610 196382 706532 44951 50268 200639 305123 97892 87973 188158 100745 83709 94438 163381 120124 90899 103197 103729 200243 88420 83385 282756 228596 104947 157346 151091 286685 472378 283711 162741 53108 429163 233907 265000 249714 421625 230829 369946 337701 isothreonic acid 1333 929 4854 1147 576 1151 1601 1395 2410 1771 1767 1311 1021 500 1288 1530 2294 1009 3075 1249 3411 1546 2541 861 3879 2636 3031 3025 3021 2522 2827 2319 2480 3314 2922 2367 3462 3837 5221 4233 3414 4110 5101 98664 7040 3772 3426 2699 5314 2358 6213 5240 5579 2068 2746 4072 672 5057 isoleucine 31268 36977 47901 35297 56789 37150 33199 11487 875 30617 40037 20669 35315 33441 45373 38261 22599 20570 125271 119676 123016 136813 87012 81247 70956 122600 133456 88347 124225 87654 93724 83057 113903 138312 99833 66898 77522 95692 114125 102534 105218 106853 94729 66887 151596 96567 209470 64050 91182 78162 148689 87452 103246 106134 82150 119655 170995 113493 isocitric acid 688 93 115 212 54 88 441 196 454 70 98 61 101 21 58 76 144 186 1443 2261 2399 965 1913 1661 1434 979 3971 2033 2445 1792 2397 1487 1826 2310 1522 1720 2867 1885 1213 3369 3204 4114 2137 4610 2094 3393 3037 2923 2385 1926 5331 2536 3737 3370 3685 3230 2356 2422 inositol-4-monophosphate 2623 3569 707 3893 2485 2374 1547 1741 2619 1348 3292 592 1878 356 1299 2022 1181 1083 22820 19471 20396 73 18305 14735 17525 85 19556 17735 19104 16917 20682 16982 14243 14448 15597 15278 13907 12470 20220 18230 15187 16505 16031 12351 14509 20524 17349 18265 11895 16978 11847 14034 26989 18373 24554 15971 17294 17860 inosine 98862 148830 82907 86855 101377 156920 80017 57698 38641 81559 56545 131773 154086 152883 137391 119821 43386 64156 45 70 54 201 32 52 46 310 47 36 24 82 62 64 41 51 100 92 55 43 37 37 51 139 59 103 60 86 93 45 42 73 76 123 69 97 119 54 160 44 indole-3-propionic acid 177 150 52 192 152 384 382 203 249 160 233 134 190 194 232 115 928 135 5373 3680 7007 2255 7421 5024 7278 1390 12213 1041 6517 4906 4151 801 2931 1665 3889 2892 4022 1629 4596 1989 2275 1166 1572 2099 4311 1952 510 1294 270 1506 1267 1031 2968 2098 732 2450 684 2432 indole-3-lactate 263 314 332 214 141 236 151 255 151 186 177 173 208 170 193 177 141 174 4104 4284 8549 1584 4380 3587 4810 1719 6915 2787 4159 3198 5164 3296 7347 3580 7667 3370 1456 4281 8743 8143 3252 2542 2813 22917 4262 4279 5678 5991 3927 1891 5334 3264 4859 2469 3839 4375 4085 2916 indole-3-acetate 134 122 437 215 118 135 254 120 809 94 135 43 78 17 69 66 164 496 6361 6815 5543 4534 3219 7469 5423 3568 9937 2879 7697 5327 5294 12831 8293 6053 7117 7360 4761 9535 13148 5671 5311 6217 8916 64527 12456 5604 9397 6775 6945 4049 7250 4103 8351 6432 6393 5382 10153 5407 hypoxanthine 62542 93525 45076 79830 86587 70923 60289 32509 43626 31919 83856 65147 100262 81315 82725 39823 62810 70732 1080 886 1167 12624 677 709 504 16084 433 467 1268 232 1639 1523 654 1406 1118 381 1317 359 1374 795 5421 6314 1469 6778 3146 1284 3732 2245 2111 1602 2660 6042 6215 2240 6956 4180 1749 3188 hydroxylamine 276450 170950 69211 432896 171661 120947 424042 107907 842451 167359 185706 121916 118115 117201 106770 98352 249931 331450 44214 41497 30292 469419 115119 110320 80015 388045 58406 63993 39152 43175 37966 95426 61063 63211 85618 66611 77398 70497 41442 9417 90012 97437 64718 88174 63182 95590 35602 62386 70013 127824 67956 66169 48770 73786 55982 74416 49458 38800 hydroxycarbamate NIST 12724 18482 12808 15547 10211 11988 14671 7375 4982 11272 8747 10981 12775 11396 11958 10014 11471 21154 9352 9220 7495 2083 50870 34068 40390 2400 22466 28291 7772 13152 6581 45239 30392 28751 31496 28939 32017 32123 20557 23844 40528 38053 27618 17428 32730 32418 12677 5985 31619 55326 36162 26090 29543 27541 27216 17477 13751 10933 histidine 3858 24785 41430 11141 25637 17974 2392 2479 423 2617 4424 8739 27955 16402 18001 17285 4237 1302 8381 11957 3688 62155 3208 3690 2277 88568 9269 4032 9725 7121 2164 1770 3973 5200 5484 2099 4661 1144 5309 5126 3332 4243 2394 4056 5604 3485 5789 301 5285 1019 1521 4670 3074 7469 2308 875 19107 3642 hexuronic acid 14960 20292 21002 18715 17216 19416 20057 29218 18460 21772 16455 15653 23145 16432 16591 18649 20153 18319 2765 1899 4487 3659 3865 5803 3233 4490 2282 2830 2128 3135 2521 2395 4461 6416 3810 3542 3373 1721 4347 5203 4257 5333 4767 121112 3652 4633 4469 5978 4924 3209 7839 6618 2769 3780 4806 6250 3413 1792 hexose-6-phosphate 934 1108 763 2874 980 1054 2572 2497 1763 2011 1919 1844 2812 4114 3347 1943 1571 1641 354 325 242 74 99 83 33 39 52 298 52 71 47 32 30 65 5 84 26 58 297 43 75 13 31 49 19 35 48 13 388 15 58 25 32 48 105 98 33 39 hexitol 16587 13838 22983 15375 9983 43333 13014 25138 14789 19283 23337 21373 20499 24415 16376 10588 10883 27073 1516 4109 1992 3767 4167 1528 2690 4465 2058 1571 4399 3227 4428 829 4710 4178 2819 4372 4346 810 3367 4725 1205 592 2129 6678 430 1439 832 1098 2729 830 1347 4219 2292 1317 1710 824 899 1839 heptadecanoic acid 4372 4930 2519 8701 5052 4306 7988 2309 6734 8687 5357 3378 7603 4012 3932 3568 1885 4297 5102 4611 5160 6266 6968 6068 6461 3793 4919 5985 5170 6157 8995 7108 5635 3788 4966 6252 3827 5396 2841 6317 4345 5324 7997 4373 2764 7899 3092 7721 4175 17277 7589 2608 6553 3307 3982 7586 6472 4572 guanosine 768 8475 3134 3501 3479 1353 931 615 209 1277 1700 8037 4658 6195 4663 2276 909 96 99 97 73 34 76 63 32 75 38 36 89 123 142 46 43 59 59 59 75 65 44 56 28 89 43 57 53 54 57 86 40 56 68 87 30 61 98 57 36 50 glycolic acid 738 934 503 1203 703 745 999 754 1165 1004 1002 476 496 412 609 571 721 928 1691 1826 911 1153 1233 1549 1546 989 1059 1063 1010 990 1592 1921 995 1194 973 952 1013 939 1074 803 973 1778 1730 1227 1471 1694 2130 2443 1693 1336 1744 2288 2076 2130 3083 1647 1895 2173 glycine 222359 255253 243789 259315 204800 296570 279254 174520 267406 208610 417461 314479 278737 314660 279003 241208 363463 333677 169138 113700 145014 150850 107878 129497 95421 105968 82313 180325 91999 145223 124875 86949 99657 93508 104259 62368 79646 80039 99563 74772 82718 39464 74278 64751 93767 104267 153916 89673 84450 104758 72356 147253 72422 97053 96530 101016 70830 94100 glycerol-alpha-phosphate 611512 974103 618468 619893 552619 1126196 623496 662528 657295 633901 868545 965212 670728 625407 777202 734419 631688 1137068 809 622 602 780 613 716 487 1677 443 1240 581 566 431 576 494 242 696 531 575 514 914 742 444 1025 476 752 597 616 643 333 364 488 482 522 708 696 728 295 510 587 glycerol-3-galactoside 4465 4042 2931 10488 4364 2967 3938 4359 4131 2960 1855 2998 1563 2640 4075 7678 8179 3137 1335 592 239 4074 157 943 156 14813 2774 1088 491 1483 3823 1701 477 942 244 1687 849 1254 2595 4015 1316 3489 1923 402 1329 1395 135 701 251 920 1122 347 3113 3637 3101 627 10274 1432 glycerol 181627 176910 119463 207253 148616 150117 173926 117770 214858 153401 121939 114256 106909 168742 61375 188738 261805 268751 67629 107251 77583 130021 74200 74568 54560 78261 122159 150104 84092 104121 86184 113019 63528 68446 80246 67643 92287 92252 116442 130963 192422 168631 270413 120302 123381 174877 128090 109661 169141 133062 300401 195497 130939 90308 201372 126482 83129 197342 glyceric acid 23149 27303 24112 9655 46323 14819 15288 16866 9239 7844 10754 36093 18581 22842 15036 13328 11229 24741 8711 12310 12564 9225 10086 12450 12358 5793 5952 9201 11304 14075 10303 10056 7634 10984 7273 13698 11706 1818 7686 8361 7859 8422 12351 6729 13622 4576 12912 8544 10348 4216 6377 7207 7797 9800 6381 3139 5942 4640 glutamine 5637 52306 93181 7251 50325 41991 9461 2125 3391 21924 9044 67931 132728 37541 48875 41696 1627 7766 184730 253689 119093 204213 64343 80430 35030 232959 268314 86668 140047 162657 40649 48137 119260 245779 148597 60862 165124 15731 224995 200476 50279 73621 34779 21251 85952 63581 86863 1666 120958 14177 9525 81515 97525 263109 75336 4622 211796 73269 glutamic acid 259721 322598 446945 414931 475952 540127 224101 184070 100447 352781 273803 429393 694447 407779 465388 564045 297967 292580 18593 13149 10157 25708 11336 5662 11047 54803 12866 19589 28636 11899 9704 5390 13992 32078 14501 9462 10824 10741 30961 15838 35487 18146 28681 8246 47026 18039 41509 6904 26579 4987 39912 39476 46624 26817 44123 12550 48988 21508 glucose-6-phosphate 7809 11197 3948 13488 6327 16663 21974 17154 7920 14115 10213 16087 11310 3887 15176 2069 8712 3168 85 64 85 74 81 77 57 17 40 67 22 60 44 80 32 44 34 31 75 28 0 48 25 39 42 66 32 29 67 25 51 45 25 47 52 119 110 15 80 12 glucose-1-phosphate 38076 48383 32708 51505 35126 49899 84946 115338 120838 45041 107508 41123 46438 43782 52875 48807 135160 112429 2609 1874 3311 730 2171 1352 3461 785 1661 2110 2360 2677 2947 1865 2916 5821 2774 3267 2947 2829 2812 2207 2068 2158 3170 11387 2493 2367 2242 2024 3452 2536 3655 3022 2082 3252 2491 2071 1849 1791 glucose 489972 297847 470544 401151 425514 279204 291885 637908 310381 475096 316728 226013 329201 504708 490607 448335 385101 335243 1778379 1180955 1347905 805218 1241846 1425290 1730288 1068326 1295109 1452774 1886395 1261804 1029268 1267347 2120569 1393684 1467651 1469074 1542058 2013957 1875105 1568298 1132783 1007507 1373698 1290268 1744260 1236602 1195323 1270122 2444566 1252497 1371257 1700364 1129295 1213399 1218334 1422040 1573371 1068632 gluconic acid 3295 5518 2275 527 4225 2843 5249 5867 2080 4990 3556 32137 3713 5108 2135 231 3104 2312 2033 1009 965 1226 930 1901 1097 1250 1141 1618 1041 1252 1466 415 780 1274 833 1111 1441 1314 2318 461 468 1448 1703 16525 1302 838 790 1066 1112 491 1305 2053 869 1641 1175 477 1029 1132 galactose-6-phosphate 128 207 147 631 608 903 439 814 226 546 372 252 239 681 524 422 145 135 66 85 47 71 71 91 31 28 93 58 11 67 119 28 15 23 20 57 35 57 25 42 32 28 31 39 46 96 36 52 78 71 53 37 77 61 55 41 50 46 galactose 2991501 1618091 2410528 2227089 2292202 1591424 1561481 3551886 1712608 2758713 1847507 1372288 1797187 2439308 2577627 2544501 2331613 1871230 5739557 5819646 5575070 4672755 6485179 6438120 5707074 4472198 5209984 5974580 5252356 5907031 5777537 6317281 5027544 5333287 5626772 6363952 5359391 5408923 5033176 5592167 5676320 5254160 5411344 3967818 4606169 5376320 4893372 6508117 4741479 6014982 4823120 4956763 5046379 5684625 5477607 5415564 4956871 5623596 galactonic acid 1161 5411 2126 903 3499 3252 898 4866 2266 4234 3392 25733 3562 4053 4010 1988 2638 2347 1801 713 841 955 830 1285 1013 1100 1030 1453 952 1298 1330 877 1099 1015 841 1015 1083 1285 1950 1423 710 1252 1400 6282 1134 888 880 846 1121 676 1246 1777 1347 1164 1226 1091 825 1059 fumaric acid 33027 72966 30101 20219 34571 35088 61939 36197 21086 39492 35668 71296 49414 25175 29106 36728 19198 40053 1571 1276 1062 1983 1308 1112 821 1028 1120 1012 1309 1334 2291 1486 1283 1481 968 1021 1139 1011 948 1205 1013 2268 1416 881 963 1382 1563 1272 1005 1264 1228 1290 1384 1879 782 1294 1342 1417 fucose 137 163 88 207 163 62 203 194 807 105 55 228 325 0 1187 110 111 257 694 2727 1073 368 291 1944 863 696 432 588 729 550 919 453 266 1266 499 675 570 615 812 828 657 723 815 3356 449 597 1624 845 1099 734 1105 862 1286 379 914 1064 403 813 fructose-6-phosphate 11378 19264 9211 31844 12733 29773 17252 34338 7927 22292 17206 56121 36791 23039 25726 23836 18477 21753 62 191 124 120 82 213 80 109 69 153 39 92 63 21 71 76 80 84 93 45 99 111 93 39 134 100 56 245 92 183 56 132 67 78 191 62 244 125 165 157 fructose-1-phosphate 5997 1301 5018 6967 4804 2340 4808 8623 4364 5499 3492 6205 10882 1829 3539 7168 3178 7849 51 54 42 91 309 174 367 68 265 335 428 11 81 115 295 313 359 72 268 179 100 143 59 15 100 183 345 51 36 24 296 39 241 271 30 118 40 43 49 75 fructose 10036 2338 3096 10914 5296 2545 8229 4724 4541 3336 2335 3605 3094 3944 5228 5843 4548 3117 1419 2105 2157 5754 1972 8492 819 4264 2273 2018 2138 1578 3013 1831 3773 16909 1962 2480 1909 4470 2734 2776 3869 6081 3772 3534 4068 4067 4033 3804 7792 3784 7163 4797 8209 5205 5740 2504 5785 3308 ethanolamine 51323 142814 67849 50924 83951 150852 127038 34132 26494 52285 50685 139568 100785 112445 92107 97091 49799 42012 6961 9507 12666 37940 11116 11407 12941 30056 11862 9436 9311 7611 6719 11219 11440 9506 12886 6048 11936 8142 8350 12923 16384 9042 6982 61972 13211 10248 12280 7668 17446 9734 13086 11888 9089 10753 10965 7559 7959 10585 erythritol 2169 916 6772 1035 1695 1057 1766 1897 2219 1841 1253 968 2023 1203 2284 1730 2035 3335 6331 5020 4353 3113 6583 4202 7520 6381 7268 4336 6168 4244 6358 3562 4077 7777 7524 5065 6801 5749 10071 4405 5335 7433 7901 95843 8667 3709 4519 5343 7554 5154 9201 7915 9743 3894 5008 6920 5120 6175 dehydroascorbic acid 20502 13897 40142 13086 24772 19200 14630 41004 11442 39101 7295 44599 34838 52447 35138 38933 25876 21210 2995 3345 2119 2510 3715 878 3112 2151 3548 1730 1899 1803 3368 1465 2505 3309 1354 2318 2403 3347 2379 2365 4665 3032 2552 1542 3068 2698 1572 1339 1811 4077 3686 3439 2573 3152 2549 1484 1230 2678 cytidine-5-monophosphate 3001 4806 1499 7276 4066 6259 3342 4863 13084 2493 12511 3950 4752 1367 4948 6427 4535 12472 423 445 356 1998 732 670 809 2125 472 465 440 371 147 563 890 693 661 3739 728 790 723 506 521 2022 541 620 654 1877 334 251 895 608 515 537 381 472 457 576 523 284 cysteine 41000 52604 135159 32909 84946 122893 29950 3062 954 50221 82042 72667 120205 59560 94242 75046 17633 1860 5181 6529 6780 3551 4380 2557 5459 7245 8919 3920 6686 4529 3458 4802 6868 5190 4613 3911 6791 4235 7719 8185 5111 7314 4004 3141 12436 5960 5884 1108 3442 1475 4668 5266 9921 6735 6690 3268 8743 6758 creatinine 28844 34489 68675 12167 22525 41108 11753 22385 561 37441 48576 64729 45492 36326 82838 20587 10907 1652 24480 28459 23406 623 3076 4768 4015 8546 15328 9282 26953 19947 10889 5580 5493 8698 7473 4536 8230 459 22589 10072 2664 5390 3242 36596 6866 5515 13177 429 2740 799 766 12391 14122 5325 8646 478 21617 8726 conduritol-beta-epoxide 20360 10904 22772 11689 7909 37854 17886 19406 14985 15114 18324 16694 17447 19123 12429 10949 13229 23549 1666 3529 6677 4045 5809 3036 2033 12272 2155 9908 3842 2510 3407 1679 3579 14847 2186 4120 4369 1761 4069 6767 831 3746 2380 13842 1259 1507 898 1141 2924 956 3768 15213 1337 1942 2076 1523 1132 1169 citrulline 1470 3253 2278 2473 4397 1482 3675 2636 2140 694 1580 2642 3385 2895 2944 1002 1954 3584 7843 7357 4987 21405 6616 5101 3040 19957 8895 5004 5384 6768 2213 2591 6891 7332 7397 6961 10519 4336 13208 9630 3273 4574 3386 8520 8710 2835 3839 1156 6210 2091 2959 4375 4085 5080 4132 2796 3800 3362 citric acid 80348 9014 12881 14489 7532 6440 37935 12420 30058 4967 5401 7266 4995 1767 5682 6210 14232 6955 68283 146298 144932 49059 103863 98303 105730 46566 229423 141284 126836 124270 132032 87551 108252 105728 91439 112687 195293 111253 221481 190502 102301 207239 336847 88649 105887 156542 106165 143743 126101 104494 161682 134518 174771 188864 137627 155160 66346 91532 cholesterol 3023 14342 32699 26811 3883 22860 5896 8253 13677 22534 3286 13259 28025 5637 9787 7083 2303 13355 4281 6698 5058 3982 4665 4191 4545 3992 3299 4916 4201 4995 6442 4462 3735 783 3846 4326 4621 4094 4002 7807 2375 3188 2954 1598 3052 4004 2180 2525 3591 13533 5736 2785 4540 4355 3685 3605 2805 5680 caprylic acid 1565 1672 1586 2739 1543 1686 2493 1624 3443 1903 1491 1311 1641 1607 1745 1298 1582 2979 1792 1927 1476 1986 2443 2905 2007 1506 2760 2385 1645 1324 3667 10220 2040 1877 1778 2240 1866 2384 1811 2519 2654 3067 2773 2615 2188 3975 1450 2294 1968 3656 2663 1766 3117 3393 3270 2487 2076 2409 capric acid 803 517 451 951 694 791 1314 620 1724 1852 795 740 464 487 652 653 736 1015 1061 1178 1056 563 936 1697 1086 1483 3134 939 426 1209 1260 10747 767 597 1156 1277 1926 3374 1069 1587 1429 2499 1769 1553 1788 2198 1062 2400 1164 2335 1863 1656 1513 2005 1445 1642 1268 1780 beta-glycerolphosphate 3887 3189 951 3742 3285 4698 2592 4444 523 5373 6933 2362 3312 3082 5135 3434 3282 7021 440 280 584 407 460 527 466 417 446 253 566 388 550 125 271 517 430 289 413 381 674 407 216 427 333 4024 573 332 513 457 162 273 649 658 609 352 433 727 292 406 beta-alanine 23710 43280 33291 40896 31267 35441 49575 803 2170 46901 14604 19063 35105 26419 34219 23572 3352 1461 36517 41276 32550 38138 36342 30004 28702 40753 40482 27825 32795 29648 24704 37677 29241 26347 19937 22275 26159 14410 30177 38451 34717 22780 19625 6861 28906 34212 31680 7428 25587 21469 23869 24265 28714 27726 32081 7597 35248 36138 benzylalcohol 778 494 543 515 392 391 614 684 1128 1566 607 306 358 315 448 413 742 880 1341 3247 1446 2988 1984 3771 7037 500 605 2610 3168 3405 3645 2872 4027 3120 5670 2458 5195 1958 2602 4551 2666 4516 6768 75860 898 1425 1022 6063 1524 3547 1876 4285 5299 2033 1644 9611 1264 2516 benzoic acid 18611 2960 12943 27463 16295 11006 14466 15055 36029 17974 16712 10291 15487 12272 17244 5460 20038 30256 24643 27712 24898 23843 30251 28011 23534 20528 25338 26613 23519 19923 32948 25586 19030 33745 21361 24703 24299 21444 19044 12042 25182 35538 24840 23594 4765 34080 23266 26700 20547 36846 26328 20918 18699 6181 27679 3355 23644 24799 aspartic acid 77505 155689 77389 87141 183361 141796 184932 38507 17290 104031 149748 99391 170750 151263 99027 117209 74439 67546 6582 7597 3280 33011 6878 4981 6158 44903 8701 7117 6595 6242 4625 6228 5891 9300 6114 5598 6970 4600 8263 7296 7578 8065 6294 1864 8180 6927 3146 2399 9349 5299 8968 7237 9447 7488 3589 2752 10089 7033 asparagine 5286 7389 7504 5623 11416 8638 5342 3600 3136 6814 8894 6498 12635 5775 10047 8636 5384 5033 4783 7861 6013 1194 2014 2321 2252 3466 8550 3204 2601 5750 2056 1590 2860 5930 4660 3358 2349 1890 4782 5510 1825 2584 2380 3085 4736 3939 2562 1570 4377 1763 2023 3731 3118 8092 3671 2255 4665 4370 ascorbic acid 1820 1497 4276 1327 5795 4377 2470 4443 970 3831 1231 4269 4081 4968 3776 3054 2242 2509 3820 3262 3330 342 3497 3762 4373 401 3662 3003 3600 3174 2668 3554 4552 3953 4181 4005 4012 4667 4993 4443 2961 3010 3806 315 4124 2709 2886 3081 5354 3224 3298 3848 154 3424 3118 2853 3226 2787 arachidic acid 3842 2237 2562 8897 6914 4667 7113 3282 7074 6473 2655 3284 6488 3887 4184 2910 4230 4658 7847 3204 1657 5274 12383 10374 12774 4674 8236 5161 3980 7844 9092 12035 3873 7276 9602 16413 2514 3368 3110 9782 8293 6506 5691 3025 5919 6575 8443 10980 8688 13921 3831 5155 15982 7431 13511 8235 3043 2534 aminomalonate 4038 10194 14994 2670 4703 13224 4104 15753 2270 9061 12524 14312 13707 9082 12175 7636 5898 12059 19666 10197 837 2716 11076 13110 14537 2801 21340 25851 6868 18492 25256 25037 11537 17733 12062 24526 23977 13363 24745 19043 13587 23845 20907 6533 12760 18573 11061 5133 11001 27774 13636 24628 36441 35889 24711 7636 20919 8176 alpha-aminoadipic acid 800 2778 2102 2367 2082 2105 767 548 930 1391 1249 591 1529 1299 1584 1248 2749 905 271 309 331 356 258 348 385 970 419 299 565 397 269 130 435 895 702 210 292 260 1033 542 320 595 383 912 1168 188 2106 65 596 121 400 423 746 532 448 554 581 340 alloxanoic acid 149 736 1762 453 306 299 97 380 419 430 153 410 650 399 477 331 517 231 2933 2172 4130 116 10080 7791 11551 152 4436 5367 3164 2922 7438 4179 8671 9503 12000 8156 8790 7620 8064 5804 10577 5770 10031 5950 8477 6112 4313 2669 7042 9325 11698 10625 9051 14901 7028 5795 2379 3295 alanine 278190 518235 449578 218140 275890 310050 235786 250733 304486 257540 262312 564068 272933 226729 252885 320290 234809 179112 456670 417020 413366 407432 248553 252847 327777 398772 340000 374133 368509 354773 180507 267286 336127 319766 292703 235140 389003 481288 336235 393385 347113 242983 342575 303819 557309 433918 528607 355339 383427 222400 462420 287682 403890 281415 401848 297815 574338 536176 adenosine 1765 12718 3735 3197 6684 23265 2620 987 768 1405 2585 8015 6434 10610 8166 1885 1134 674 128 72 26 90 63 46 52 82 57 86 120 41 70 68 30 41 55 83 58 44 67 56 63 52 57 37 59 47 31 34 35 17 35 75 43 65 92 40 88 50 adenine 1960 2482 3087 4546 1786 3511 1936 4277 4287 3970 4402 3075 1972 2003 2725 2842 4855 3622 25807 174 171 19087 142 169 169 142 159 145 174 225 131 26519 184 205 247 26119 170 168 149 234 320 21011 172 18689 209 255 312 160 265 392 174 323 20169 275 230 285 22520 228 4-hydroxybutyric acid 4759 2935 2367 5555 3446 3069 4687 4692 7939 4080 5297 3230 2095 1979 3181 2634 5492 5083 3330 3481 2619 6441 7836 6020 5447 2446 4222 4695 3102 3129 2915 6454 4700 4488 5124 5583 5174 5015 3448 2790 6222 6357 4657 3271 4602 6388 3112 3066 3899 7539 5401 4109 4906 4257 4994 4337 3545 3398 3,6-anhydro-D-galactose 970 751 815 10103 778 611 1512 685 2396 763 1226 550 616 875 1282 741 3467 908 1475 1723 1999 1134 1840 356 2273 1115 1408 1425 1514 1155 504 386 806 1990 2404 871 1275 695 1892 926 697 652 763 1159 1210 947 1751 759 1170 502 1068 1806 484 658 967 515 658 870 3-phosphoglycerate 53477 100958 68484 23747 112339 45657 51900 14910 19653 35201 58979 86950 62020 27039 41559 3888 13005 65759 248 30 129 72 192 101 111 68 146 209 128 115 132 126 173 270 251 169 137 192 230 304 170 220 128 137 72 145 201 190 102 247 145 168 253 189 227 101 258 192 3-hydroxybutyric acid 22180 22836 13698 8923 36058 40353 13738 51432 18285 32712 45112 9437 12182 20948 59544 8340 29565 26157 4303 34027 27295 16176 8551 2748 8690 6780 95750 1782 9450 23653 72309 62211 11361 5046 2833 6971 9489 3126 14853 22739 26063 202158 64274 2788 9038 20654 15946 14333 2639 27060 1581 23671 14278 35138 15922 160503 11620 1139 3-aminoisobutyric acid 3568 5027 5028 6427 3614 5713 7097 737 1224 5029 7271 6340 3456 6466 5434 4085 2656 1508 8127 7886 6320 5107 6641 4418 5212 3512 7039 6812 6194 6158 5936 6936 5765 3313 4413 6136 5834 4987 5728 6782 5453 4934 5046 2437 5868 6950 7004 2981 5094 5627 5892 6715 6533 6419 6614 5445 6177 7754 2,4-diaminobutyric acid 710 1191 19958 363 531 307 852 469 1084 575 793 405 805 1130 402 698 669 782 190 147 166 1050 3332 1877 2207 960 1836 862 121 0 211 1226 2320 2740 1510 1798 2562 571 2123 529 2184 2915 2778 714 722 8672 0 337 3416 421 3242 4004 2787 4289 1889 77 1402 218 2-piperidinobenzonitrile NIST 93 106 347 215 261 106 968 116 49543 50 111 703 38 68 80 38 25234 402 481 667 331 243 3305 2562 4400 167 2404 1749 600 320 2157 2080 2648 3179 3859 3150 3819 2961 2291 1638 1444 4842 4269 1829 1799 2267 948 896 3211 3449 4471 4270 4052 4393 3173 2018 655 1788 2-ketoisocaproic acid 685 1023 1455 1482 624 794 1265 947 1037 1366 1119 761 1128 1032 1364 907 827 868 6631 5022 5202 3817 5146 3827 2103 2785 630 4647 2509 3752 4480 5961 7698 3675 769 4279 2273 3351 3539 3477 2227 4387 2319 1782 11064 1726 1854 4533 3915 3565 5505 2958 2585 3469 4956 4713 7601 2384 2-hydroxyglutaric acid 733 858 2123 1650 1496 1272 759 1576 2268 2740 1462 1925 1401 892 1170 2596 1538 1997 239 285 218 446 306 347 271 350 418 298 265 238 274 195 453 291 259 170 426 282 416 409 368 443 452 123 300 431 395 300 368 235 533 470 512 512 400 435 249 290 2-hydroxybutanoic acid 373 34724 6175 90054 6580 9148 88600 9200 170116 6060 11732 25840 25183 24644 6303 22646 51463 67606 43583 35336 20556 35882 120100 86405 124970 17307 53006 28739 49483 34985 50496 41381 30877 18618 21854 22613 18811 23561 24231 47533 51005 87874 49002 23561 73805 26770 128237 48839 18627 40395 37852 59000 59948 44788 38144 93719 45316 41964 2-deoxytetronic acid NIST 2260 3814 3855 999 1848 1554 3103 2386 2808 2765 2125 2866 2547 1974 1565 2215 1656 3388 3635 4648 8609 7298 4798 3235 2529 3275 6114 2543 4509 4792 9188 9183 6612 3623 3158 2032 4226 4427 4545 9501 10446 7480 2541 29967 11881 2544 5179 6968 2444 4292 3827 5199 10451 4857 2379 9273 3157 5256 2-aminobutyric acid 33005 79841 42418 66833 70752 91786 65895 9825 47333 22657 82273 50684 60194 42052 59371 49033 33248 49479 25917 68745 43931 43813 22293 13600 6336 23093 43947 28871 31364 32982 39733 40215 34612 19174 24673 20619 33685 26702 19164 34965 42891 42400 28266 15689 62105 33356 78357 22572 25728 30435 22065 46368 48169 36942 23251 63797 41822 38034 1,3,5-trimethylcyanuric acid 52976 37279 20080 63579 34620 37846 70930 33006 103697 45916 43937 36242 32034 32266 31301 34431 41207 69078 41041 38760 39570 37478 45451 38131 34553 23725 38113 43111 32400 42982 47171 34457 28981 31722 32573 35399 34271 51125 26896 31441 38730 37450 30359 31956 40603 54597 37353 34531 29138 47123 33252 30392 37230 29579 45061 20982 42197 48796 1-monoheptadecanoyl glyceride NIST 674 1600 2314 2551 599 1723 1330 560 3056 956 494 252 2392 685 1047 916 362 1853 241 290 137 149 491 279 288 335 334 74 71 313 62 238 280 272 275 435 291 253 275 272 300 246 326 135 211 489 184 81 255 404 319 175 430 246 243 256 219 250 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG PubChem RI m/z xylulose NIST C00312 439205 553450 173 xylose C00181 135191 546699 307 xylonolactone NIST C02266 439692 535176 217 xylitol C00379 6912 567437 217 xanthine C00385 1188 701688 353 valine C00183 6287 313502 144 uridine C00299 6029 861508 217 uric acid C00366 1175 730691 441 urea C00086 1176 329351 189 uracil C00106 1174 385816 241 UDP-N-acetylglucosamine C00043 445675 623789 226 UDP-glucuronic acid C00167 17473 587601 217 tyrosine C00082 6057 671252 218 tryptophan C00078 6305 780482 202 threonine C00188 6288 409568 218 threonic acid C01620 5460407 497572 292 threitol C16884 169019 467595 217 taurine C00245 1123 556690 326 tartaric acid C00898 444305 534291 292 sulfuric acid C00059 1118 282411 227 sucrose C00089 5988 915139 271 succinic acid C00042 1110 370608 247 stearic acid C01530 5281 787622 117 sorbitol C00794 5780 667922 217 shikimic acid C00493 8742 611100 204 serine C00065 5951 395020 218 saccharic acid C00818 33037 699211 333 ribulose-5-phosphate C00199 439184 735908 357 ribose-5-phosphate C00117 439167 731837 315 ribose C00121 5779 553135 217 ribonic acid C01685 5460677 599680 292 ribonic acid isomer C01685 5460677 597646 292 ribitol C00474 827 575497 217 quinic acid C00296 6508 632897 345 pyruvic acid C00022 1060 211003 174 pyrophosphate C00013 1023 327517 110 putrescine C00138 1045 588119 174 pseudo uridine C02067 15047 813899 217 propane-1,3-diol NIST C02457 10442 214380 177 proline C00148 145742 364716 142 phosphogluconic acid C00345 91493 847013 299 phosphoethanolamine C00346 1015 604335 299 phosphoenolpyruvate C00074 58114173 518184 211 phosphate C00009 1004 345365 314 phenylethylamine C05332 1001 510327 174 phenylalanine C00079 6140 537804 218 pentadecanoic acid C16537 13849 674647 117 pelargonic acid C01601 8158 399229 117 pantothenic acid C12276 6613 690887 291 palmitoleic acid C08362 445638 706508 311 palmitic acid C00249 985 713809 313 oxoproline C01879 7405 485935 156 oxalic acid C00209 971 260513 190 ornithine C00077 6262 594051 174 oleic acid C00712 445639 781527 339 O-phosphoserine C01005 57689797 624355 356 noradrenaline C00547 439260 754841 174 nicotinic acid C00253 938 353934 180 nicotinamide C00153 936 471602 179 n-acetyl-d-hexosamine C03878 24139 746341 319 myristic acid C06424 11005 634414 285 myo-inositol C00137 892 730022 305 methionine sulfoxide C02989 158980 637588 128 methionine C00073 6137 483560 176 methanolphosphate 13130 289520 241 mannose C00159 18950 645856 205 mannitol C00392 6251 663215 319 maltotriose C01835 439586 1176044 361 maltose C00208 439186 946601 204 malic acid C00711 525 463180 233 lyxitol C00532 439255 573587 217 lysine C00047 5962 663483 156 linoleic acid C01595 5280450 777414 150 levoglucosan 2724705 569637 204 leucine C00123 6106 345845 158 lauric acid C02679 3893 547840 117 lactulose C07064 11333 929908 204 lactose C00243 440995 935640 191 lactitol C13542 157355 959541 361 lactic acid C01432 612 217657 191 isothreonic acid C00639 151152 489385 292 isoleucine C00407 6306 356963 158 isocitric acid C00451 5318532 617338 245 inositol-4-monophosphate C03546 440043 845976 315 inosine C00294 6021 897184 230 indole-3-propionic acid 3744 732249 202 indole-3-lactate C02043 92904 764586 202 indole-3-acetate C00954 802 684929 202 hypoxanthine C00262 790 619128 265 hydroxylamine C00192 787 255241 146 hydroxycarbamate NIST 16639161 325318 278 histidine C00135 6274 663739 154 hexuronic acid 152867 667373 160 hexose-6-phosphate C02965 208 806282 387 hexitol C00392 453 704741 217 heptadecanoic acid 10465 751309 117 guanosine C00387 6802 954962 324 glycolic acid C00160 757 227636 177 glycine C00037 750 368707 248 glycerol-alpha-phosphate C03189 754 590747 357 glycerol-3-galactoside C05401 16048618 800205 204 glycerol C00116 753 344466 205 glyceric acid C00258 439194 377495 189 glutamine C00064 5961 600000 156 glutamic acid C00025 33032 527086 246 glucose-6-phosphate C00092 5958 818275 387 glucose-1-phosphate C00103 65533 594647 217 glucose C00221 64689 659798 319 gluconic acid C00800 6857417 693148 333 galactose-6-phosphate C01113 439404 828102 387 galactose C00984 439357 648756 319 galactonic acid C00880 128869 690882 292 fumaric acid C00122 444972 392338 245 fucose C02095 439650 578299 160 fructose-6-phosphate C05345 440641 804279 315 fructose-1-phosphate C01094 439394 803180 387 fructose C02336 439709 639442 307 ethanolamine C00189 700 343800 174 erythritol C00503 222285 471922 217 dehydroascorbic acid C05422 440667 632888 173 cytidine-5-monophosphate C00055 6131 700635 243 cysteine C00097 5862 500158 220 creatinine C00791 588 502599 115 conduritol-beta-epoxide 9989541 675635 318 citrulline C00327 9750 621404 157 citric acid C00158 311 615341 273 cholesterol C00187 5997 1076014 129 caprylic acid C06423 379 343457 201 capric acid C01571 2969 451790 229 beta-glycerolphosphate C02979 2526 574470 243 beta-alanine C00099 239 435564 248 benzylalcohol C01468 2879 280360 165 benzoic acid C00180 243 339214 179 aspartic acid C00049 5960 480387 232 asparagine C00152 6267 553078 188 ascorbic acid C00072 54670067 672898 332 arachidic acid C06425 10467 856421 117 aminomalonate C00872 100714 455754 218 alpha-aminoadipic acid C00956 92136 573295 260 alloxanoic acid 94146 584472 331 alanine C00041 5950 244189 116 adenosine C00212 60961 918039 236 adenine C00147 190 646534 264 4-hydroxybutyric acid C00989 10413 325027 233 3,6-anhydro-D-galactose C06474 16069996 588886 231 3-phosphoglycerate C00597 724 610734 227 3-hydroxybutyric acid C01089 92135 278829 191 3-aminoisobutyric acid C05145 64956 452655 248 2,4-diaminobutyric acid C03283 134490 441621 100 2-piperidinobenzonitrile NIST 2774355 578923 185 2-ketoisocaproic acid C00233 70 310761 89 2-hydroxyglutaric acid C02630 43 506306 247 2-hydroxybutanoic acid C05984 440864 259536 131 2-deoxytetronic acid NIST 192742 390517 117 2-aminobutyric acid C02721 6657 285825 130 1,3,5-trimethylcyanuric acid 416269 171 1-monoheptadecanoyl glyceride NIST 107036 930489 385 METABOLITES_END #END