#METABOLOMICS WORKBENCH kpaglia_20211201_103428_mwtab.txt DATATRACK_ID:2957 STUDY_ID:ST002043 ANALYSIS_ID:AN003324 PROJECT_ID:PR001290 VERSION 1 CREATED_ON December 1, 2021, 10:45 am #PROJECT PR:PROJECT_TITLE Maternal Hypoxemia and Oxidative Stress PR:PROJECT_SUMMARY This project seeks to understand the metabolic consequences of gestational PR:PROJECT_SUMMARY hypoxia on fetal, newborn, and adult plasma, arteries and other tissues using a PR:PROJECT_SUMMARY sheep model of fetal growth restriction. Specifically we are interested testing PR:PROJECT_SUMMARY the hypothesis that gestational hypoxia will result in discernable differences PR:PROJECT_SUMMARY in glucose and lipid metabolism in tissues and plasma as well influence PR:PROJECT_SUMMARY indicators of oxidative stress and inflammation. These studies aim to delineate PR:PROJECT_SUMMARY pathways and biomarkers that help explain how hypoxia leads to the development PR:PROJECT_SUMMARY of neonatal as well as adult-onset diseases associated with chronic hypoxia that PR:PROJECT_SUMMARY are inter-related with fetal growth restriction. From a vascular perspective PR:PROJECT_SUMMARY this includes cerebrovascular hemorrhage and pulmonary hypertension in the PR:PROJECT_SUMMARY newborn, but more broadly it includes development of diseases later in life PR:PROJECT_SUMMARY including diabetes, hypertension, and coronary artery disease. PR:INSTITUTE LOMA LINDA UNIVERSITY PR:DEPARTMENT Lawrence D. Longo, MD Center for Perinatal Biology PR:LABORATORY Sean Wilson, Center for Perinatal Biology PR:LAST_NAME Wilson PR:FIRST_NAME Sean PR:ADDRESS 11234 Anderson Street, MC A582, Loma Linda, California 92350 PR:EMAIL seanwilson@llu.edu PR:PHONE 909-558-4325 PR:FUNDING_SOURCE WCMC Pilot Project (U24DK097154), P01HD083132 #STUDY ST:STUDY_TITLE Maternal Hypoxemia and Oxidative Stress ST:STUDY_TYPE untargeted metabolomics ST:STUDY_SUMMARY This project seeks to understand the metabolic consequences of gestational ST:STUDY_SUMMARY hypoxia on fetal, newborn, and adult plasma, arteries and other tissues using a ST:STUDY_SUMMARY sheep model of fetal growth restriction. Specifically we are interested testing ST:STUDY_SUMMARY the hypothesis that gestational hypoxia will result in discernable differences ST:STUDY_SUMMARY in glucose and lipid metabolism in tissues and plasma as well influence ST:STUDY_SUMMARY indicators of oxidative stress and inflammation. These studies aim to delineate ST:STUDY_SUMMARY pathways and biomarkers that help explain how hypoxia leads to the development ST:STUDY_SUMMARY of neonatal as well as adult-onset diseases associated with chronic hypoxia that ST:STUDY_SUMMARY are inter-related with fetal growth restriction. From a vascular perspective ST:STUDY_SUMMARY this includes cerebrovascular hemorrhage and pulmonary hypertension in the ST:STUDY_SUMMARY newborn, but more broadly it includes development of diseases later in life ST:STUDY_SUMMARY including diabetes, hypertension, and coronary artery disease. ST:INSTITUTE LOMA LINDA UNIVERSITY | School of Medicine ST:DEPARTMENT Lawrence D. Longo, MD Center for Perinatal Biology ST:LABORATORY Sean Wilson, Center for Perinatal Biology ST:LAST_NAME Wilson ST:FIRST_NAME Sean ST:ADDRESS 11234 Anderson Street, MC A582, Loma Linda, California 92350 ST:EMAIL seanwilson@llu.edu ST:PHONE 909-558-4325 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Ovis aries SU:TAXONOMY_ID 9940 #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 Adipose C101G_045 treatment:Control Fetal RAW_FILE_NAME=170717cZKsa01_1.cdf SUBJECT_SAMPLE_FACTORS Adipose C105G-F1_046 treatment:Control Fetal RAW_FILE_NAME=170717cZKsa02_2.cdf SUBJECT_SAMPLE_FACTORS Adipose C119G_043 treatment:Control Fetal RAW_FILE_NAME=170717cZKsa03_1.cdf SUBJECT_SAMPLE_FACTORS Adipose C162G_041 treatment:Control Fetal RAW_FILE_NAME=170717cZKsa04_1.cdf SUBJECT_SAMPLE_FACTORS Adipose C174G_042 treatment:Control Fetal RAW_FILE_NAME=170717cZKsa05_1.cdf SUBJECT_SAMPLE_FACTORS Adipose C194G_044 treatment:Control Fetal RAW_FILE_NAME=170717cZKsa06_1.cdf SUBJECT_SAMPLE_FACTORS Adipose WM103G_051 treatment:Hypoxic Fetal RAW_FILE_NAME=170717cZKsa07_2.cdf SUBJECT_SAMPLE_FACTORS Adipose WM142R-F1_047 treatment:Hypoxic Fetal RAW_FILE_NAME=170717cZKsa08_1.cdf SUBJECT_SAMPLE_FACTORS Adipose WM142R-F2_049 treatment:Hypoxic Fetal RAW_FILE_NAME=170717cZKsa09_1.cdf SUBJECT_SAMPLE_FACTORS Adipose WM145R_050 treatment:Hypoxic Fetal RAW_FILE_NAME=170717cZKsa10_1.cdf SUBJECT_SAMPLE_FACTORS Adipose WM18G_052 treatment:Hypoxic Fetal RAW_FILE_NAME=170717cZKsa11_1.cdf SUBJECT_SAMPLE_FACTORS Adipose WM1G_048 treatment:Hypoxic Fetal RAW_FILE_NAME=170717cZKsa12_1.cdf SUBJECT_SAMPLE_FACTORS Adipose WM91G-F1_053 treatment:Hypoxic Fetal RAW_FILE_NAME=170717cZKsa13_5.cdf SUBJECT_SAMPLE_FACTORS Adipose C263R_055 treatment:Control New Born RAW_FILE_NAME=170717cZKsa14_1.cdf SUBJECT_SAMPLE_FACTORS Adipose C264R_054 treatment:Control New Born RAW_FILE_NAME=170717cZKsa15_1.cdf SUBJECT_SAMPLE_FACTORS Adipose L#86B_056 treatment:Control New Born RAW_FILE_NAME=170717cZKsa16_1.cdf SUBJECT_SAMPLE_FACTORS Adipose L#87B_057 treatment:Control New Born RAW_FILE_NAME=170717cZKsa17_1.cdf SUBJECT_SAMPLE_FACTORS Adipose L#89B_058 treatment:Control New Born RAW_FILE_NAME=170717cZKsa18_1.cdf SUBJECT_SAMPLE_FACTORS Adipose WM190-LAMB#1_059 treatment:Hypoxic New Born RAW_FILE_NAME=170717cZKsa19_1.cdf SUBJECT_SAMPLE_FACTORS Adipose WM451W LAMB_064 treatment:Hypoxic New Born RAW_FILE_NAME=170717cZKsa20_1.cdf SUBJECT_SAMPLE_FACTORS Adipose WM476GLAMB2_063 treatment:Hypoxic New Born RAW_FILE_NAME=170717cZKsa21_1.cdf SUBJECT_SAMPLE_FACTORS Adipose WM501G-LAMB_062 treatment:Hypoxic New Born RAW_FILE_NAME=170717cZKsa22_1.cdf SUBJECT_SAMPLE_FACTORS Adipose WM510G LAMB1_061 treatment:Hypoxic New Born RAW_FILE_NAME=170717cZKsa23_1.cdf SUBJECT_SAMPLE_FACTORS Adipose WM523LAMB1_060 treatment:Hypoxic New Born RAW_FILE_NAME=170717cZKsa24_2.cdf SUBJECT_SAMPLE_FACTORS Carotid WJP11_031 treatment:Control Non-preg RAW_FILE_NAME=170717cZKsa25_2.cdf SUBJECT_SAMPLE_FACTORS Carotid WJP12_032 treatment:Control Non-preg RAW_FILE_NAME=170717cZKsa26_1.cdf SUBJECT_SAMPLE_FACTORS Carotid WJP13_033 treatment:Control Non-preg RAW_FILE_NAME=170717cZKsa27_1.cdf SUBJECT_SAMPLE_FACTORS Carotid WJP14_034 treatment:Control Non-preg RAW_FILE_NAME=170717cZKsa28_1.cdf SUBJECT_SAMPLE_FACTORS Carotid WJP15_035 treatment:Control Non-preg RAW_FILE_NAME=170717cZKsa29_1.cdf SUBJECT_SAMPLE_FACTORS Carotid WJP1_021 treatment:Hypoxic Non-preg RAW_FILE_NAME=170717cZKsa30_1.cdf SUBJECT_SAMPLE_FACTORS Carotid WJP21_107 treatment:Hypoxic Non-preg RAW_FILE_NAME=170717cZKsa31_2.cdf SUBJECT_SAMPLE_FACTORS Carotid WJP3_023 treatment:Hypoxic Non-preg RAW_FILE_NAME=170717cZKsa32_2.cdf SUBJECT_SAMPLE_FACTORS Carotid WJP4_024 treatment:Hypoxic Non-preg RAW_FILE_NAME=170717cZKsa33_2.cdf SUBJECT_SAMPLE_FACTORS Carotid WJP5_025 treatment:Hypoxic Non-preg RAW_FILE_NAME=170717cZKsa34_2.cdf SUBJECT_SAMPLE_FACTORS Carotid WJP16_036 treatment:Control Fetal RAW_FILE_NAME=170717cZKsa35_2.cdf SUBJECT_SAMPLE_FACTORS Carotid WJP17_037 treatment:Control Fetal RAW_FILE_NAME=170717cZKsa36_4.cdf SUBJECT_SAMPLE_FACTORS Carotid WJP18_038 treatment:Control Fetal RAW_FILE_NAME=170717cZKsa37_3.cdf SUBJECT_SAMPLE_FACTORS Carotid WJP19_039 treatment:Control Fetal RAW_FILE_NAME=170717cZKsa38_3.cdf SUBJECT_SAMPLE_FACTORS Carotid WJP20_040 treatment:Control Fetal RAW_FILE_NAME=170717cZKsa39_4.cdf SUBJECT_SAMPLE_FACTORS Carotid WJP10_030 treatment:Hypoxic Fetal RAW_FILE_NAME=170717cZKsa40_3.cdf SUBJECT_SAMPLE_FACTORS Carotid WJP6_026 treatment:Hypoxic Fetal RAW_FILE_NAME=170717cZKsa41_3.cdf SUBJECT_SAMPLE_FACTORS Carotid WJP7_027 treatment:Hypoxic Fetal RAW_FILE_NAME=170717cZKsa42_3.cdf SUBJECT_SAMPLE_FACTORS Carotid WJP8_028 treatment:Hypoxic Fetal RAW_FILE_NAME=170717cZKsa43_3.cdf SUBJECT_SAMPLE_FACTORS Carotid WJP9_029 treatment:Hypoxic Fetal RAW_FILE_NAME=170717cZKsa44_2.cdf SUBJECT_SAMPLE_FACTORS Pulmonary Arteries SW15_079 treatment:Control Non-preg RAW_FILE_NAME=170717cZKsa45_2.cdf SUBJECT_SAMPLE_FACTORS Pulmonary Arteries SW16_080 treatment:Control Non-preg RAW_FILE_NAME=170717cZKsa46_2.cdf SUBJECT_SAMPLE_FACTORS Pulmonary Arteries SW17_081 treatment:Control Non-preg RAW_FILE_NAME=170717cZKsa47_3.cdf SUBJECT_SAMPLE_FACTORS Pulmonary Arteries SW18_082 treatment:Control Non-preg RAW_FILE_NAME=170717cZKsa48_2.cdf SUBJECT_SAMPLE_FACTORS Pulmonary Arteries SW37_101 treatment:Control Non-preg RAW_FILE_NAME=170717cZKsa49_2.cdf SUBJECT_SAMPLE_FACTORS Pulmonary Arteries SW38_102 treatment:Control Non-preg RAW_FILE_NAME=170717cZKsa50_2.cdf SUBJECT_SAMPLE_FACTORS Pulmonary Arteries SW1_065 treatment:Hypoxic Non-preg RAW_FILE_NAME=170718cZKsa01_2.cdf SUBJECT_SAMPLE_FACTORS Pulmonary Arteries SW2_066 treatment:Hypoxic Non-preg RAW_FILE_NAME=170718cZKsa02_2.cdf SUBJECT_SAMPLE_FACTORS Pulmonary Arteries SW3_067 treatment:Hypoxic Non-preg RAW_FILE_NAME=170718cZKsa03_2.cdf SUBJECT_SAMPLE_FACTORS Pulmonary Arteries SW34_098 treatment:Hypoxic Non-preg RAW_FILE_NAME=170718cZKsa04_2.cdf SUBJECT_SAMPLE_FACTORS Pulmonary Arteries SW35_099 treatment:Hypoxic Non-preg RAW_FILE_NAME=170718cZKsa05_2.cdf SUBJECT_SAMPLE_FACTORS Pulmonary Arteries SW4_068 treatment:Hypoxic Non-preg RAW_FILE_NAME=170718cZKsa06_2.cdf SUBJECT_SAMPLE_FACTORS Pulmonary Arteries SW25_089 treatment:Control Fetal RAW_FILE_NAME=170718cZKsa07_2.cdf SUBJECT_SAMPLE_FACTORS Pulmonary Arteries SW27_091 treatment:Control Fetal RAW_FILE_NAME=170718cZKsa08_2.cdf SUBJECT_SAMPLE_FACTORS Pulmonary Arteries SW29_093 treatment:Control Fetal RAW_FILE_NAME=170718cZKsa09_3.cdf SUBJECT_SAMPLE_FACTORS Pulmonary Arteries SW40_104 treatment:Control Fetal RAW_FILE_NAME=170718cZKsa10_3.cdf SUBJECT_SAMPLE_FACTORS Pulmonary Arteries SW41_105 treatment:Control Fetal RAW_FILE_NAME=170718cZKsa11_2.cdf SUBJECT_SAMPLE_FACTORS Pulmonary Arteries SW42_106 treatment:Control Fetal RAW_FILE_NAME=170718cZKsa12_2.cdf SUBJECT_SAMPLE_FACTORS Pulmonary Arteries SW19_083 treatment:Hypoxic Fetal RAW_FILE_NAME=170718cZKsa13_2.cdf SUBJECT_SAMPLE_FACTORS Pulmonary Arteries SW20_084 treatment:Hypoxic Fetal RAW_FILE_NAME=170718cZKsa14_2.cdf SUBJECT_SAMPLE_FACTORS Pulmonary Arteries SW21_085 treatment:Hypoxic Fetal RAW_FILE_NAME=170718cZKsa15_2.cdf SUBJECT_SAMPLE_FACTORS Pulmonary Arteries SW23_087 treatment:Hypoxic Fetal RAW_FILE_NAME=170718cZKsa16_2.cdf SUBJECT_SAMPLE_FACTORS Pulmonary Arteries SW24_088 treatment:Hypoxic Fetal RAW_FILE_NAME=170718cZKsa17_2.cdf SUBJECT_SAMPLE_FACTORS Pulmonary Arteries SW39_103 treatment:Hypoxic Fetal RAW_FILE_NAME=170718cZKsa18_2.cdf SUBJECT_SAMPLE_FACTORS Pulmonary Arteries SW31_095 treatment:Control New Born RAW_FILE_NAME=170718cZKsa19_2.cdf SUBJECT_SAMPLE_FACTORS Pulmonary Arteries SW7_071 treatment:Control New Born RAW_FILE_NAME=170718cZKsa20_2.cdf SUBJECT_SAMPLE_FACTORS Pulmonary Arteries SW8_072 treatment:Control New Born RAW_FILE_NAME=170718cZKsa21_2.cdf SUBJECT_SAMPLE_FACTORS Pulmonary Arteries SW10_074 treatment:Hypoxic New Born RAW_FILE_NAME=170718cZKsa22_2.cdf SUBJECT_SAMPLE_FACTORS Pulmonary Arteries SW32_096 treatment:Hypoxic New Born RAW_FILE_NAME=170718cZKsa23_2.cdf SUBJECT_SAMPLE_FACTORS Pulmonary Arteries SW33_097 treatment:Hypoxic New Born RAW_FILE_NAME=170718cZKsa24_2.cdf SUBJECT_SAMPLE_FACTORS Uterine Arteries LZ1_001 treatment:Control Non-preg RAW_FILE_NAME=170718cZKsa25_2.cdf SUBJECT_SAMPLE_FACTORS Uterine Arteries LZ2_002 treatment:Control Non-preg RAW_FILE_NAME=170718cZKsa26_2.cdf SUBJECT_SAMPLE_FACTORS Uterine Arteries LZ3_003 treatment:Control Non-preg RAW_FILE_NAME=170718cZKsa27_2.cdf SUBJECT_SAMPLE_FACTORS Uterine Arteries LZ4_004 treatment:Control Non-preg RAW_FILE_NAME=170718cZKsa28_2.cdf SUBJECT_SAMPLE_FACTORS Uterine Arteries LZ5_005 treatment:Control Non-preg RAW_FILE_NAME=170718cZKsa29_2.cdf SUBJECT_SAMPLE_FACTORS Uterine Arteries LZ10_010 treatment:Control Preg RAW_FILE_NAME=170718cZKsa30_2.cdf SUBJECT_SAMPLE_FACTORS Uterine Arteries LZ6_006 treatment:Control Preg RAW_FILE_NAME=170718cZKsa31_1.cdf SUBJECT_SAMPLE_FACTORS Uterine Arteries LZ7_007 treatment:Control Preg RAW_FILE_NAME=170718cZKsa32_1.cdf SUBJECT_SAMPLE_FACTORS Uterine Arteries LZ8_008 treatment:Control Preg RAW_FILE_NAME=170718cZKsa33_4.cdf SUBJECT_SAMPLE_FACTORS Uterine Arteries LZ9_009 treatment:Control Preg RAW_FILE_NAME=170718cZKsa34_1.cdf SUBJECT_SAMPLE_FACTORS Uterine Arteries LZ11_011 treatment:Hypoxic Non-preg RAW_FILE_NAME=170718cZKsa35_1.cdf SUBJECT_SAMPLE_FACTORS Uterine Arteries LZ12_012 treatment:Hypoxic Non-preg RAW_FILE_NAME=170718cZKsa36_1.cdf SUBJECT_SAMPLE_FACTORS Uterine Arteries LZ13_013 treatment:Hypoxic Non-preg RAW_FILE_NAME=170718cZKsa37_1.cdf SUBJECT_SAMPLE_FACTORS Uterine Arteries LZ14_014 treatment:Hypoxic Non-preg RAW_FILE_NAME=170718cZKsa38_1.cdf SUBJECT_SAMPLE_FACTORS Uterine Arteries LZ15_015 treatment:Hypoxic Non-preg RAW_FILE_NAME=170718cZKsa39_5.cdf SUBJECT_SAMPLE_FACTORS Uterine Arteries LZ16_016 treatment:Hypoxic Preg RAW_FILE_NAME=170718cZKsa40_1.cdf SUBJECT_SAMPLE_FACTORS Uterine Arteries LZ17_017 treatment:Hypoxic Preg RAW_FILE_NAME=170718cZKsa41_2.cdf SUBJECT_SAMPLE_FACTORS Uterine Arteries LZ18_018 treatment:Hypoxic Preg RAW_FILE_NAME=170718cZKsa42_1.cdf SUBJECT_SAMPLE_FACTORS Uterine Arteries LZ19_019 treatment:Hypoxic Preg RAW_FILE_NAME=170718cZKsa43_1.cdf SUBJECT_SAMPLE_FACTORS Uterine Arteries LZ20_020 treatment:Hypoxic Preg RAW_FILE_NAME=170718cZKsa44_1.cdf #COLLECTION CO:COLLECTION_SUMMARY These samples were flash frozen in liquid nitrogen & stored at -80C CO:SAMPLE_TYPE Adipose tissue #TREATMENT TR:TREATMENT_SUMMARY 2, 3-6, Animals were housed at either low or high altitude. Uterine samples are TR:TREATMENT_SUMMARY from the adult ewe's while other samples are from either fetus, newborns, or TR:TREATMENT_SUMMARY adult animals. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Extraction of Mammalian Tissue Samples: 1. References: Fiehn O, Kind T (2006) SP:SAMPLEPREP_SUMMARY Metabolite profiling in blood plasma. In: Metabolomics: Methods and Protocols. SP:SAMPLEPREP_SUMMARY Weckwerth W (ed.), Humana Press, Totowa NJ (in press) 2.Starting material: Liver SP:SAMPLEPREP_SUMMARY sample: weigh 4mg per sample into 2mL Eppendorf tubes. 3. Equipment: Centrifuge SP:SAMPLEPREP_SUMMARY (Eppendorf 5415 D) Calibrated pipettes 1-200μl and 100-1000μl Eppendorf tubes SP:SAMPLEPREP_SUMMARY 2mL, clear (Cat. No. 022363204) Centrifuge tubes 50mL, polypropylene Eppendorff SP:SAMPLEPREP_SUMMARY Tabletop Centrifuge (Proteomics core Lab.) ThermoElectron Neslab RTE 740 cooling SP:SAMPLEPREP_SUMMARY bath at –20°C MiniVortexer (VWR) Orbital Mixing Chilling/Heating Plate SP:SAMPLEPREP_SUMMARY (Torrey Pines Scientific Instruments) Speed vacuum concentration system SP:SAMPLEPREP_SUMMARY (Labconco Centrivap cold trap) Turex mini homogenizer 4. Chemicals Acetonitrile, SP:SAMPLEPREP_SUMMARY LCMS grade (JT Baker; Cat. No.9829-02) Isopropanol, HPLC grade (JT Baker; Cat. SP:SAMPLEPREP_SUMMARY No. 9095-02) Methanol Acetone Crushed ice 18 MΩ pure water (Millipore) Nitrogen SP:SAMPLEPREP_SUMMARY line with 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 water SP:SAMPLEPREP_SUMMARY (degassed as before) to take out sugars, aliphatic amino acids, hydroxyl acids SP:SAMPLEPREP_SUMMARY and similar logP compounds. The residue should contain our target aromatics .We SP:SAMPLEPREP_SUMMARY could also try to adjust pH by using low concentration acetate or phosphate SP:SAMPLEPREP_SUMMARY buffer. The residue could then be taken up in 50% acetonitrile and used for SP:SAMPLEPREP_SUMMARY GCTOF and Agilent chipMS experiments. The other aliquot should be checked how SP:SAMPLEPREP_SUMMARY much of our target compounds would actually be found in the ‘sugar’ SP:SAMPLEPREP_SUMMARY fraction. 6. Problems To prevent contamination disposable material is used. SP:SAMPLEPREP_SUMMARY Control pH from extraction mix. 7. Quality assurance For each sequence of sample SP:SAMPLEPREP_SUMMARY extractions, perform one blank negative control extraction by applying the total SP:SAMPLEPREP_SUMMARY procedure (i.e. all materials and plastic ware) without biological sample. 8. SP:SAMPLEPREP_SUMMARY Disposal of waste Collect all chemicals in appropriate bottles and follow the SP:SAMPLEPREP_SUMMARY disposal rules. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY GC-TOF Method: Instruments: Gerstel CIS4 –with dual MPS Injector/ Agilent 6890 CH:CHROMATOGRAPHY_SUMMARY GC- Pegasus III TOF MS Injector conditions: Agilent 6890 GC is equipped with a CH:CHROMATOGRAPHY_SUMMARY Gerstel automatic liner exchange system (ALEX) that includes a multipurpose CH:CHROMATOGRAPHY_SUMMARY sample (MPS2) dual rail, and a Gerstel CIS cold injection system (Gerstel, CH:CHROMATOGRAPHY_SUMMARY Muehlheim, Germany) with temperature program as follows: 50°C to 275°C final CH:CHROMATOGRAPHY_SUMMARY temperature at a rate of 12 °C/s and hold for 3 minutes. Injection volume is CH:CHROMATOGRAPHY_SUMMARY 0.5 μl with 10 μl/s injection speed on a splitless injector with purge time of CH:CHROMATOGRAPHY_SUMMARY 25 seconds. Liner (Gerstel #011711-010-00) is changed after every 10 samples, CH:CHROMATOGRAPHY_SUMMARY (using the Maestro1 Gerstel software vs. 1.1.4.18). Before and after each CH:CHROMATOGRAPHY_SUMMARY injection, the 10 μl injection syringe is washed three times with 10 μl ethyl CH:CHROMATOGRAPHY_SUMMARY acetate. Gas Chromatography conditions: A 30 m long, 0.25 mm i.d. Rtx-5Sil MS CH:CHROMATOGRAPHY_SUMMARY column (0.25 μm 95% dimethyl 5% diphenyl polysiloxane film) with additional 10 CH:CHROMATOGRAPHY_SUMMARY m integrated guard column is used (Restek, Bellefonte PA). 99.9999% pure Helium CH:CHROMATOGRAPHY_SUMMARY with built-in purifier (Airgas, Radnor PA) is set at constant flow of 1 ml/min. CH:CHROMATOGRAPHY_SUMMARY The oven temperature is held constant at 50°C for 1 min and then ramped at CH:CHROMATOGRAPHY_SUMMARY 20°C/min to 330°C at which it is held constant for 5 min. CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Leco Pegasus IV GC CH:COLUMN_NAME Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Leco Pegasus IV TOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE EI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS A Leco Pegasus IV time of flight mass spectrometer is controlled by the Leco MS:MS_COMMENTS ChromaTOF software vs. 2.32 (St. Joseph, MI). The transfer line temperature MS:MS_COMMENTS between gas chromatograph and mass spectrometer is set to 280°C. Electron MS:MS_COMMENTS impact ionization at 70V is employed with an ion source temperature of 250°C. MS:MS_COMMENTS Acquisition rate is 17 spectra/second, with a scan mass range of 85-500 Da. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS normalized peak height MS_METABOLITE_DATA_START Samples C101G_045 C105G-F1_046 C119G_043 C162G_041 C174G_042 C194G_044 WM103G_051 WM142R-F1_047 WM142R-F2_049 WM145R_050 WM18G_052 WM1G_048 WM91G-F1_053 C263R_055 C264R_054 L#86B_056 L#87B_057 L#89B_058 WM190-LAMB#1_059 WM451W LAMB_064 WM476GLAMB2_063 WM501G-LAMB_062 WM510G LAMB1_061 WM523LAMB1_060 WJP11_031 WJP12_032 WJP13_033 WJP14_034 WJP15_035 WJP1_021 WJP21_107 WJP3_023 WJP4_024 WJP5_025 WJP16_036 WJP17_037 WJP18_038 WJP19_039 WJP20_040 WJP10_030 WJP6_026 WJP7_027 WJP8_028 WJP9_029 SW15_079 SW16_080 SW17_081 SW18_082 SW37_101 SW38_102 SW1_065 SW2_066 SW3_067 SW34_098 SW35_099 SW4_068 SW25_089 SW27_091 SW29_093 SW40_104 SW41_105 SW42_106 SW19_083 SW20_084 SW21_085 SW23_087 SW24_088 SW39_103 SW31_095 SW7_071 SW8_072 SW10_074 SW32_096 SW33_097 LZ1_001 LZ2_002 LZ3_003 LZ4_004 LZ5_005 LZ10_010 LZ6_006 LZ7_007 LZ8_008 LZ9_009 LZ11_011 LZ12_012 LZ13_013 LZ14_014 LZ15_015 LZ16_016 LZ17_017 LZ18_018 LZ19_019 LZ20_020 Factors treatment:Control Fetal treatment:Control Fetal treatment:Control Fetal treatment:Control Fetal treatment:Control Fetal treatment:Control Fetal treatment:Hypoxic Fetal treatment:Hypoxic Fetal treatment:Hypoxic Fetal treatment:Hypoxic Fetal treatment:Hypoxic Fetal treatment:Hypoxic Fetal treatment:Hypoxic Fetal treatment:Control New Born treatment:Control New Born treatment:Control New Born treatment:Control New Born treatment:Control New Born treatment:Hypoxic New Born treatment:Hypoxic New Born treatment:Hypoxic New Born treatment:Hypoxic New Born treatment:Hypoxic New Born treatment:Hypoxic New Born treatment:Control Non-preg treatment:Control Non-preg treatment:Control Non-preg treatment:Control Non-preg treatment:Control Non-preg treatment:Hypoxic Non-preg treatment:Hypoxic Non-preg treatment:Hypoxic Non-preg treatment:Hypoxic Non-preg treatment:Hypoxic Non-preg treatment:Control Fetal treatment:Control Fetal treatment:Control Fetal treatment:Control Fetal treatment:Control Fetal treatment:Hypoxic Fetal treatment:Hypoxic Fetal treatment:Hypoxic Fetal treatment:Hypoxic Fetal treatment:Hypoxic Fetal treatment:Control Non-preg treatment:Control Non-preg treatment:Control Non-preg treatment:Control Non-preg treatment:Control Non-preg treatment:Control Non-preg treatment:Hypoxic Non-preg treatment:Hypoxic Non-preg treatment:Hypoxic Non-preg treatment:Hypoxic Non-preg treatment:Hypoxic Non-preg treatment:Hypoxic Non-preg treatment:Control Fetal treatment:Control Fetal treatment:Control Fetal treatment:Control Fetal treatment:Control Fetal treatment:Control Fetal treatment:Hypoxic Fetal treatment:Hypoxic Fetal treatment:Hypoxic Fetal treatment:Hypoxic Fetal treatment:Hypoxic Fetal treatment:Hypoxic Fetal treatment:Control New Born treatment:Control New Born treatment:Control New Born treatment:Hypoxic New Born treatment:Hypoxic New Born treatment:Hypoxic New Born treatment:Control Non-preg treatment:Control Non-preg treatment:Control Non-preg treatment:Control Non-preg treatment:Control Non-preg treatment:Control Preg treatment:Control Preg treatment:Control Preg treatment:Control Preg treatment:Control Preg treatment:Hypoxic Non-preg treatment:Hypoxic Non-preg treatment:Hypoxic Non-preg treatment:Hypoxic Non-preg treatment:Hypoxic Non-preg treatment:Hypoxic Preg treatment:Hypoxic Preg treatment:Hypoxic Preg treatment:Hypoxic Preg treatment:Hypoxic Preg valine 14999 23420 24181 30230 28402 21678 19748 18330 12632 18538 38251 23319 17205 20557 27944 15401 25708 17987 9624 20954 15599 8951 14947 19176 122338 41833 11044 11399 8293 25041 61874 22593 21589 12798 4985 26323 17407 4061 10696 7012 20490 9172 15010 8056 6961 5755 11364 12055 34794 29665 11670 15011 3547 51546 30417 10696 6455 12946 5295 15710 19838 17392 22332 4817 3523 7975 6269 19774 3118 25772 29374 36015 35526 44768 2871 1609 2859 2939 4871 2235 4798 3498 4329 6673 2678 2860 3220 2955 668 4559 4411 4789 3368 6335 uridine 984 1738 889 463 612 993 1187 2555 898 1844 1187 1350 524 699 2175 2169 1562 531 1744 1417 2330 2817 2005 1819 50 4964 2423 1226 618 1746 6774 8133 1810 9356 7472 2620 9179 3672 8692 3008 8100 4925 4849 6768 1021 7510 5304 2220 1794 5651 4265 4901 381 1847 3234 1165 2670 5631 7071 3834 7140 4555 1462 2065 3196 6705 8962 5091 9868 7671 11633 7886 8070 22279 1456 1302 1791 664 1074 1383 3019 1702 979 2929 1758 1751 829 1597 1203 1767 2271 2708 1412 976 urea 66054 125746 57066 73512 70629 187336 79751 167783 59596 139667 109015 122404 161798 65489 52230 53816 49585 33909 35321 105121 45429 52733 52308 49124 36443 118685 34315 16875 6026 81377 27994 44009 86027 44517 29846 14888 27073 9655 23380 4147 17326 4725 1940 13551 32183 1049 2718 27767 15740 11425 7124 30868 5622 13378 27751 20320 22910 13711 10378 25115 13698 14745 56074 7114 1535 12886 28161 31279 7409 3192 2493 1030 607 2548 7480 3589 1063 417 1534 3979 2533 5058 5513 8100 2896 1483 2109 3508 2126 4090 1543 2097 3204 2889 uracil 417 678 1434 1185 781 1924 1194 1321 307 760 1801 1059 1435 2252 1077 403 315 1753 1100 930 692 1261 2345 2254 8951 1436 425 259 126 91 1900 1676 456 307 412 2974 1800 376 796 3486 4904 713 1893 410 81 657 530 517 4937 1402 866 488 196 4756 4384 86 222 1092 626 2513 2611 3022 371 326 212 247 327 4284 7409 3493 3822 1246 16714 4402 124 96 505 762 533 216 502 190 62 172 158 273 121 223 68 468 272 340 223 226 UDP-N-acetylglucosamine 1299 1413 1402 1533 1234 1995 1539 1494 1241 1622 1692 1928 1652 1156 485 1244 798 1111 942 1094 800 1311 782 1372 14 90 283 327 335 217 57 273 254 193 435 342 182 555 211 559 984 383 576 279 264 311 148 265 117 293 208 223 321 73 183 210 133 188 282 172 109 90 164 254 205 95 266 218 132 174 87 151 21 53 84 61 214 219 140 37 86 137 123 137 113 89 28 86 135 119 62 84 83 103 UDP-glucuronic acid 563 694 659 563 540 42 20 503 582 397 613 438 604 1289 767 639 599 239 644 764 161 88 600 1359 18 35 181 134 42 399 20 4 608 30 25 112 234 90 211 93 425 38 13 56 81 59 107 121 14 236 102 68 143 18 151 164 67 6 0 45 18 73 32 145 260 41 45 89 118 155 257 12 65 7 85 41 28 65 38 70 119 33 88 121 114 10 26 8 68 115 48 75 26 26 tyrosine 15355 21389 11839 7466 9495 12553 7485 9813 10676 11319 9499 11051 10924 8122 13742 10599 16269 9509 7305 9833 7153 8704 12239 9102 98046 44805 3125 3252 3387 5036 48047 4513 7211 6338 3397 15176 6627 3900 9581 3269 5970 5192 6425 4299 3895 2992 6923 7055 23291 21106 5625 7680 3247 25439 21705 4528 5243 5907 4201 8793 11673 15289 7465 2681 2405 3748 4397 11883 31125 19093 15948 15027 13600 18589 3041 1312 2215 1882 2897 1520 1940 2678 3100 3365 3337 2243 2614 2620 1269 3223 2923 4694 3215 5373 tryptophan 2951 4518 3729 2511 2418 3151 3897 2570 2628 3457 2141 2263 3612 2055 4034 2229 4250 2814 1850 2225 2925 2233 3575 2003 27475 4568 559 305 228 1319 3283 507 1076 870 553 2128 880 671 1563 573 822 450 722 659 361 67 475 856 1273 1781 460 1415 205 2906 2855 552 500 770 483 1175 1541 1586 606 107 176 423 817 1345 5746 1941 1787 1776 998 1673 383 106 106 48 162 78 31 286 536 416 257 163 180 213 108 355 124 155 124 209 threonine 5392 7369 9585 7046 4749 6590 7392 3386 2670 4894 3737 5115 3636 8248 11845 1946 9157 4947 2727 8018 7039 5878 9263 2605 35216 11723 1835 1248 1245 5257 18421 3185 4354 3604 3109 8941 4127 2713 3129 2272 7959 809 5107 627 2150 1444 3428 2927 8915 7748 2743 2756 551 14111 6988 1816 2800 4127 1133 2912 5737 6656 3155 1341 1170 1779 1312 5722 10095 6009 6202 12909 13724 14134 816 396 658 399 674 311 1493 1267 2523 1520 1026 666 870 601 321 1506 1053 931 418 1539 threonic acid 359 382 404 430 506 182 526 783 712 476 656 467 759 402 284 411 480 557 328 258 311 276 366 266 255 688 2807 1111 1118 168 44 742 298 357 4446 182 3245 3090 2479 428 3069 3500 1825 1747 260 284 233 1281 567 589 1003 1114 554 473 466 1012 39 113 54 284 166 163 717 202 710 164 203 326 419 252 347 172 400 719 285 279 1074 340 534 437 710 922 278 54 143 732 760 896 481 33 156 224 228 173 taurine 75 27 808 70 1395 39 722 24 1708 654 3442 105 600 21875 84876 12591 15546 1671 1322 5831 5234 15660 13168 7996 38446 27950 55752 11075 96059 190005 58310 63170 39210 26954 1755 1773 5248 3210 4704 1981 2701 1863 1729 2374 30248 2859 13138 29905 13977 18728 12328 13393 5134 20205 4885 13875 3387 5441 225 439 11115 5274 4808 488 1199 2030 630 5055 6040 13023 9165 15516 16188 6691 1023 312 79 158 449 1248 682 5862 10078 16571 2121 434 467 867 118 18878 184 654 1113 970 sulfuric acid 55 62 35 11 34 65 26 17 82 35 45 18 58 1 106 37 21 13 75 81 18 125 55 49 277 1684 1527 3565 2701 141 233 628 1016 929 51 115 184 35 1 157 84 330 791 53 623 909 1537 723 973 469 899 679 979 680 95 2852 153 230 393 68 1212 1694 1630 77 911 267 43 197 24 86 132 229 155 106 16 27 974 642 1819 408 520 85 23 77 46 37 21 115 98 101 166 14 76 40 sucrose 829 756 820 927 628 944 789 805 647 688 831 926 917 183 225 2333 77 136 100 954 519 2083 507 262 28 459 1534 541 168 43 3398 72 154 121 241 112 119 127 171 153 237 42 178 368 205 284 1389 138 95 2617 170 117 131 103 214 57 142 72 547 215 127 130 215 8056 4812 219 224 154 90 39 183 172 71 31 134 141 149 278 107 121 73 42 22 48 73 190 45 77 170 60 1483 57 99 76 succinic acid 1163 755 403 580 1206 453 675 1935 1453 570 1006 975 1296 680 335 744 1849 1416 342 523 674 762 966 262 3098 886 760 481 527 446 893 775 751 449 849 640 396 625 704 474 1014 419 334 509 517 321 283 310 262 331 484 499 333 1424 1282 212 139 217 454 139 55 866 395 274 336 444 155 924 1200 300 348 124 505 1534 195 203 196 59 171 438 416 388 206 128 242 136 230 252 185 231 193 276 140 314 stearic acid 100776 119294 88737 118530 88481 164212 99773 78473 105956 99985 100437 75685 83093 224168 247588 251312 195482 137725 196154 227216 211480 320681 315826 280568 41060 52690 61114 55250 54374 44939 47820 71029 54876 57775 63703 68681 48235 68422 82239 72253 76353 80087 55205 96504 89390 120400 81931 61825 89722 80369 97482 70104 136771 61531 86283 55544 110784 51563 148011 98071 60068 69553 81233 72561 124580 77555 78281 60196 82116 70835 60894 82985 121082 142813 66982 72227 54572 99726 57045 62658 35087 48830 27014 34205 60794 67763 57998 67260 100639 45541 55073 55926 89331 84318 squalene 4093 4520 2827 3390 4007 5537 3971 5020 6650 5006 2941 4526 5791 2582 3627 4004 1188 1940 4802 2494 4126 4002 2809 8804 63 218 467 99 105 126 84 121 155 143 48 55 225 479 142 149 95 165 113 70 203 291 182 110 42 222 170 119 470 72 174 113 185 78 465 146 411 67 49 63 129 143 169 200 118 208 102 57 77 69 257 105 57 126 62 62 39 60 23 53 63 126 65 81 162 53 71 110 62 35 sorbitol 9358 18832 8443 6902 11726 17307 15880 15201 12922 18712 12232 10288 11685 612 258 911 975 441 200 635 322 668 434 141 310 1278 465 282 240 450 664 1141 243 462 2255 1074 2565 4222 1355 5685 4518 2395 4652 3374 154 1163 1379 290 503 127 529 351 381 456 320 206 3661 1043 2295 1884 3113 3878 11536 3204 2610 5062 2190 1902 5241 1066 2854 658 13380 787 926 493 389 335 457 212 199 468 313 384 115 393 232 219 649 497 334 466 385 196 serine 26172 30943 44764 40533 20371 60769 28691 80868 26492 21304 35038 34004 36070 2709 12959 12836 26206 22961 11865 12071 13152 14327 10217 10693 19103 40797 6155 3978 5915 5857 45648 7074 5042 6053 11120 17673 19296 8795 12880 9956 20806 9941 10786 7735 9797 10249 9833 7362 20865 19343 11752 8806 13229 31883 22898 5833 13957 15077 13145 14272 22071 18502 14269 12060 17605 9382 9810 18447 24789 14090 17603 24639 34559 34762 3134 4921 5056 5596 5075 5787 2659 3886 3325 4454 4231 2703 3194 6212 5355 4183 4524 4773 6987 5798 ribose 233 180 164 180 166 259 162 313 221 314 272 197 227 273 548 261 327 207 294 180 448 138 256 213 118 403 190 55 102 60 317 51 111 278 429 1230 491 73 537 178 189 257 69 256 199 563 419 178 754 1633 355 330 473 643 870 89 116 231 293 466 1227 931 175 125 226 226 214 574 2989 850 542 656 12864 1154 105 30 110 78 108 127 51 74 54 70 64 75 102 99 108 63 82 101 138 138 ribitol 4601 5045 4633 3079 3445 11228 7962 8093 6052 4118 11851 7568 4883 160 254 315 119 268 100 195 211 502 417 1165 402 207 143 109 56 277 200 131 2522 143 783 1375 1018 1377 946 1341 2994 1141 1737 836 86 141 178 190 241 184 53 65 54 191 163 51 805 994 804 718 1124 1203 5737 780 822 857 698 1542 236 154 158 149 568 367 254 47 27 29 181 163 49 101 121 83 165 101 18 180 122 118 216 65 92 145 pyrophosphate 21254 15387 17723 19090 21566 18431 14674 15235 19218 14990 26167 17288 32428 15155 12387 9527 20322 12790 11304 7733 12258 11097 7091 16111 667 873 3131 2127 2413 3149 841 1688 2833 3130 3928 4046 2205 2968 2435 2283 5813 2519 3177 4296 3936 2222 4147 4129 1963 1427 4465 4556 3884 1079 1681 1904 2609 2728 3264 2728 1653 1898 4200 1585 2715 3405 1718 1367 968 3049 870 1212 466 1144 1355 1731 908 1686 1808 1740 752 2163 1280 1500 1343 1167 1938 1406 1296 2616 1564 987 1153 2399 putrescine 2911 2476 4757 2769 3946 2283 2376 1712 2697 2247 3511 2431 2692 467 981 1701 2042 6194 217 323 152 216 410 924 767 128 178 33 191 255 78 221 98 338 1412 2189 697 272 292 466 1038 497 125 1073 212 123 372 337 286 255 98 629 1556 1150 335 202 869 330 175 317 636 148 195 73 95 216 226 304 511 691 452 730 2129 635 51 53 58 56 49 32 26 49 87 49 87 80 50 43 168 52 81 36 48 34 pseudo uridine 1130 1408 1027 782 956 1602 867 1723 1671 1470 1282 664 1557 581 1116 529 529 506 492 550 709 483 791 454 1181 46 70 44 11 453 19 70 200 236 153 889 101 56 262 42 66 171 24 45 111 158 43 180 138 892 57 189 170 161 165 106 64 85 197 149 113 79 190 55 91 78 193 275 1431 116 120 44 391 2820 113 57 38 57 45 28 21 39 19 71 114 47 29 22 58 69 20 25 76 65 propane-1,3-diol NIST 826 1034 817 598 1155 1128 841 677 475 875 1158 1208 1120 999 1308 514 463 480 3089 2397 2728 1289 1082 1323 256 477 1138 782 1081 752 421 1092 759 796 929 701 264 1311 548 1553 1127 749 1291 1474 1133 867 1529 734 598 586 2200 1160 1277 726 973 1430 1361 1705 2277 1988 1590 658 1233 590 2376 1381 1964 434 276 430 856 817 121 109 962 807 974 1280 907 1188 513 272 656 279 726 758 829 1000 734 610 519 1322 1535 1042 proline 20143 19882 17841 20115 21848 23561 20663 18233 20822 14533 22218 22927 20544 27082 28175 14610 14692 8479 47169 43918 40215 46661 25716 29263 78363 13268 20629 21748 19505 15701 12384 24653 23721 21941 23335 22203 23984 20513 21281 23133 23832 20358 23398 37385 27972 51939 26858 21543 25973 21135 29968 30008 61385 26171 21381 23820 33480 21599 49470 30432 25228 20257 35422 22035 50021 27852 23319 15537 30053 13710 12479 18726 58695 31023 19126 29016 19489 37404 29194 24990 13569 14372 12613 10563 17706 19415 20931 24865 27834 12700 22238 20306 26066 27210 phosphoethanolamine 23337 10313 2711 2651 5163 6913 1225 12296 8257 15641 6331 2379 6649 568 8026 4095 5497 3110 6271 1274 2799 737 179 827 4173 5237 1508 997 6939 11355 597 271 1202 3375 13079 154 8188 7295 14868 29 435 213 515 2523 2687 232 877 2247 855 4242 1168 1241 845 695 5485 81 2573 326 5881 94 980 2499 995 43 55 5020 3843 424 2461 446 4502 188 15 121 886 215 21 57 23 291 34 1517 4326 321 2306 292 688 172 568 733 542 1478 643 1027 phosphate 81832 107474 84116 76534 101998 109457 84683 90286 64008 69174 108942 94867 99821 84829 61912 76200 70846 59757 51397 51979 47764 41721 74507 80937 17543 18270 22729 13508 18637 32574 33884 36474 33269 13521 8224 35247 9034 17991 11906 26413 64226 18833 38611 18856 13170 10184 29952 40484 21161 15394 22068 23229 9848 20453 21093 6153 19523 23133 21882 18438 19243 13044 12443 16586 3354 13269 16793 18085 27871 25035 22168 25396 15402 12850 1870 6648 9625 2234 2935 16579 10490 10735 17559 15988 7633 9081 8080 9507 4538 22971 20474 22772 15257 24364 phenylalanine 4037 4368 5657 5326 3115 4845 3535 4718 4040 4249 4245 5156 4262 3135 5471 2755 5768 4489 1955 3046 3725 1995 2925 3141 49529 19314 1471 1152 1167 2118 23013 2044 2558 2196 1023 5986 2192 1660 2406 1782 3056 1474 2454 1172 887 733 2153 1842 5428 9061 2488 2226 1033 9794 8065 989 1611 2256 1341 1912 4160 4667 3526 992 696 1577 1306 4621 10725 6354 5763 5844 9392 11024 569 286 317 261 644 513 1035 858 700 880 854 413 590 609 243 795 1082 1394 854 1869 pentadecanoic acid 941 1252 720 1093 668 1603 1053 723 1317 761 860 885 914 3428 1564 2380 2794 1295 3139 3338 2072 4052 2708 3413 562 1941 3036 3701 3165 1683 1255 2849 2770 2122 4702 1012 4194 2304 2553 2216 4545 2623 3115 6169 4330 5760 4072 3327 4124 3165 4459 4858 8595 1129 3367 4480 5562 3054 2431 5331 4316 3342 5010 2581 9432 3317 3658 2831 3843 4676 3513 4014 6584 5552 2630 3326 2550 3244 3502 2194 1889 1712 1343 1338 1542 2303 2901 1793 2559 1441 1853 2046 2449 2831 pelargonic acid 3485 3809 2086 4153 4114 7528 2015 3083 5038 2833 3330 2587 4050 4610 2418 2893 6249 2286 6721 5326 5465 7684 3021 3844 1204 1996 2829 3605 3476 3007 2070 3810 3034 3378 5418 2413 4290 5417 5072 5550 5332 5255 6207 8106 5053 6395 1302 5588 5095 3861 13039 2839 7827 1698 3524 3324 3094 3099 7425 2680 3551 2109 5646 2995 5289 1313 4033 4046 1197 2961 2599 494 779 1281 4267 5793 4350 5809 8716 8425 2824 3387 1465 576 2768 3402 4685 8288 6160 3006 4616 3025 4824 10709 parabanic acid NIST 1917 2696 290 1793 1700 3778 221 1199 1629 1025 2316 362 1153 1430 1775 436 842 474 1311 531 1301 1361 1680 1296 326 720 587 287 929 210 1096 726 301 886 713 826 455 638 1245 135 702 940 645 484 1020 602 1016 1652 1187 1277 1707 851 753 323 796 382 382 670 744 426 231 821 1285 147 391 1093 478 456 875 890 281 192 134 344 387 273 298 178 206 655 104 622 137 119 680 324 245 860 425 627 785 919 629 961 pantothenic acid 125 456 390 505 577 435 551 498 538 535 443 379 526 357 245 195 496 374 406 427 316 414 525 276 1413 97 87 33 65 95 95 111 134 90 327 265 223 372 159 278 675 456 394 204 239 200 172 1832 141 2341 33 1060 57 1230 1668 59 1727 2278 218 2806 420 92 185 391 1177 1512 1409 197 51 203 119 125 139 168 74 156 205 76 156 47 104 219 19 24 71 74 54 102 79 35 101 31 133 50 palmitoleic acid 252 914 799 1493 581 1844 973 1012 524 485 667 405 418 479 343 164 76 168 708 328 214 699 351 291 40 19 79 104 74 94 52 113 128 53 109 29 57 103 74 37 59 102 31 83 145 94 68 37 84 79 108 46 128 42 105 29 96 49 129 109 67 63 65 97 124 70 55 67 136 51 69 49 287 266 78 26 60 43 51 17 36 51 3 11 108 41 9 30 68 22 72 53 83 48 palmitic acid 12580 16133 12152 18494 12245 25950 14817 12131 13434 9923 14812 8939 11513 23245 20977 29200 18560 12630 22714 25631 20868 31709 23506 23767 4567 5756 6588 7261 6700 5705 5623 9321 6269 8048 8274 8341 6718 7451 8954 8324 10197 10452 6707 13399 9925 14796 9528 8956 12195 8947 11783 10194 19916 7574 5408 7440 14088 7518 14915 15133 7795 8961 11493 9964 15860 10068 10709 8880 14552 10455 8138 11149 16775 18403 7445 8721 6720 12387 7817 7925 4523 6022 3446 3529 5930 7224 5999 8163 12080 5298 6329 6834 8814 9561 oxoproline 89935 93954 89650 117807 107800 135122 126944 119236 82850 90564 116686 91254 124981 200035 155666 234377 267181 459984 85984 83575 140172 93713 111271 182785 113486 208218 153005 186378 229887 174107 307603 265488 203922 222401 109968 142709 154239 170576 183617 160612 223264 125497 136577 47803 170810 39021 56462 209253 162216 147316 115984 87392 53355 107173 104427 162641 76576 114993 50736 82170 128120 144796 127316 120576 98573 97514 84000 152476 59014 82270 130732 77200 92531 158832 34300 6319 20875 14884 33261 26924 77694 53587 43978 48353 35984 15917 15859 36504 13975 70087 42398 47244 18449 12376 oxalic acid 216 226 138 298 304 246 120 383 222 283 442 69 139 552 452 250 140 100 747 271 636 709 441 196 129 198 519 241 408 64 247 460 95 366 837 689 616 798 572 276 469 707 392 453 431 380 188 285 530 451 374 87 443 163 286 185 87 298 829 276 79 330 283 356 298 784 301 286 251 857 166 117 38 89 530 115 269 157 179 285 152 307 103 30 200 187 169 232 147 60 229 136 349 150 ornithine 625 1632 1467 1272 1311 1218 874 1280 1279 520 1536 585 1368 252 2605 1614 2026 3148 267 466 1199 267 353 371 6549 6716 271 61 61 876 2228 83 69 149 311 1856 1977 211 1463 56 936 227 182 816 316 37 2993 2293 4224 3927 443 1215 1640 20761 2397 349 225 309 147 168 3462 3382 234 30 133 864 71 3185 4229 2303 3750 3413 3948 3683 256 44 47 59 48 64 31 88 553 93 73 47 306 18 126 91 55 66 114 217 oleic acid 20663 34349 25106 40055 16026 51943 25886 18700 13454 16042 17837 12361 11982 18902 13536 21055 14718 16015 14990 18111 11836 7041 15253 26133 472 420 485 341 352 238 259 374 204 490 621 853 459 1111 378 448 341 213 445 743 1156 590 377 291 908 734 537 555 1155 923 1416 457 144 332 1230 350 677 157 509 857 777 594 519 262 3339 1646 930 1097 12798 12331 519 159 251 64 305 238 147 250 160 138 383 300 256 382 701 586 454 302 754 593 octadecanol 428 351 315 351 546 1002 936 292 533 568 816 398 1197 848 1002 373 190 563 264 303 190 555 463 429 123 79 229 144 60 77 82 169 91 121 80 64 89 40 109 123 217 53 93 163 142 185 137 88 135 141 67 133 390 87 95 118 165 121 3968 289 136 90 218 179 358 1260 283 202 145 132 60 97 67 23 101 115 40 209 170 189 69 61 39 55 105 130 94 96 239 71 134 97 45 44 noradrenaline 972 456 172 315 853 283 80 471 947 465 317 100 1125 320 468 380 766 251 819 221 686 561 313 409 111 1256 2949 3328 6387 2234 1535 2888 2201 6079 1636 1756 1414 1802 2459 1573 2244 1827 2065 2655 4543 1267 1217 2458 403 1601 801 1458 795 73 647 2828 2191 1258 1609 175 471 487 391 690 331 726 844 289 96 457 240 73 824 168 1037 1436 2195 1385 736 1397 202 813 1127 367 4151 3273 1406 2580 1610 1138 444 627 1156 610 nicotinamide 3590 4229 1541 5549 5136 6281 5571 5761 5018 4236 5775 5365 4150 2883 3103 3733 5960 4130 2819 2215 2037 1898 1455 2575 42 2416 542 537 431 866 2979 645 786 925 1016 1234 1770 605 1322 482 1145 526 560 619 905 736 1441 3572 1916 1526 2455 2174 1235 2410 2248 866 882 836 804 610 1526 1016 1474 362 548 1003 881 1352 1923 1676 1723 1867 2827 2408 545 387 281 701 247 206 274 401 466 447 398 346 465 407 280 428 202 470 244 297 N-acetylaspartic acid 94 181 158 264 139 250 98 225 183 147 211 117 130 81 166 98 138 120 144 115 173 188 157 99 74 355 3246 220 175 193 131 436 186 121 9909 1454 3814 945 4815 398 1781 989 266 321 120 225 140 125 22 29 125 170 301 51 83 151 50 34 82 130 62 100 101 94 67 104 146 177 25 53 25 59 30 10 71 85 87 385 63 106 109 70 37 259 63 28 31 38 37 89 156 40 159 198 myristic acid 338 580 679 726 461 727 772 575 621 395 678 231 586 5503 4156 3854 1990 2096 3227 3238 2690 4441 4403 5767 129 318 381 371 202 248 177 327 317 306 423 533 80 303 270 412 551 365 336 230 407 491 532 231 404 372 492 396 464 248 80 190 516 336 815 633 341 456 450 364 763 299 636 434 969 582 264 452 610 763 279 352 109 500 292 356 133 289 130 141 164 258 222 281 415 195 318 254 327 314 myo-inositol 841558 428824 654314 754805 881630 10975 629361 705957 959946 892944 626533 665752 559227 616262 523966 490512 327988 341771 888511 845406 728698 786066 689241 468989 324595 645723 887693 861002 869221 361787 414710 488678 433990 932843 919985 794544 986042 1123496 1061071 1026218 305277 1056015 898794 867085 601149 348328 470082 450753 395953 450162 379886 442041 271055 259273 313018 738550 483795 714186 356914 480712 680497 723740 545840 851950 357803 739940 767163 704489 333223 472953 494725 440180 64238 171005 198246 72192 191621 102115 160190 58331 308291 237399 287365 236838 217464 165708 154671 153117 63374 269210 171933 173076 57626 19680 methionine 1351 1197 1923 1338 1023 1785 1352 1074 913 1002 1383 1536 1239 1076 1644 835 2686 1637 694 1706 1023 825 1556 1279 42516 19946 1446 1335 847 2285 29796 1866 1971 1826 570 4766 2180 659 2088 878 1615 577 651 537 810 160 1854 1839 4578 4905 1199 1281 113 8897 4702 537 516 883 747 1425 3204 3121 1224 227 72 509 366 2554 6502 3119 3766 4927 3779 4410 374 204 174 126 588 620 703 1158 903 1341 616 544 743 628 97 1476 1448 728 722 2065 methanolphosphate 2315 2411 1506 826 1070 2718 1698 1019 1147 1355 2112 1839 874 2062 2187 2014 2297 645 1591 1302 1750 1236 1775 4230 46 184 1245 44 925 868 463 991 1037 332 727 197 60 1117 443 473 1055 710 940 1541 1240 81 1032 1351 1214 224 1552 758 601 632 1245 59 1390 796 1923 792 373 834 200 324 62 1527 720 353 1470 795 678 1174 76 231 812 936 1355 59 55 359 21 503 180 237 711 1027 518 995 886 1077 493 633 1054 1287 mannitol 1901 4462 3833 3515 4854 6264 3525 9341 6194 7476 9994 4782 5016 163 362 143 147 99 197 190 176 144 100 116 375 242 261 257 409 640 383 753 731 436 589 1087 829 887 915 217 2564 1730 2641 1390 250 84 223 443 312 227 245 176 152 440 231 271 1131 988 533 1151 1436 2164 4309 1057 1113 1818 803 1388 802 350 226 319 1037 828 163 122929 188 40 75 89184 292 75 95 136 68 70938 69 77 99596 134 78 129 38 72 maltose 66 108 52 58 230 175 84 391 269 293 269 324 225 1043 3692 793 276 559 222 1113 1119 354 387 272 63 889 493 694 446 86 95 176 175 273 590 953 397 171 4440 201 274 324 195 660 320 252 297 168 6321 6425 378 285 420 5300 2349 184 329 99 375 366 260 1532 225 438 389 527 246 365 8773 3348 1109 411 1125 857 225 218 109 687 155 245 101 133 73 108 180 218 107 89 124 134 114 113 181 156 malic acid 4325 2591 476 1609 952 1395 1018 3808 1720 962 2066 3155 6819 3518 2034 3022 12558 9504 3913 4393 12657 6414 7514 3630 51 1270 1023 590 238 1181 176 374 927 580 977 2630 1107 724 1838 584 1305 610 537 639 354 435 749 1101 2753 1844 1089 577 494 1911 349 302 277 1155 912 1014 1268 942 1197 765 1804 587 958 1158 1472 342 1210 720 315 415 124 164 199 202 160 249 803 520 376 697 104 131 175 236 85 534 563 631 399 337 lyxitol 5119 6505 6938 7243 7353 11103 8219 11493 9331 6426 11339 8180 8479 765 2057 1545 2391 1053 317 740 718 502 1098 1165 895 864 765 797 620 2568 1536 1148 2522 730 1404 1573 1627 1747 1175 2655 4845 1716 1844 1712 675 195 682 1164 998 650 451 347 378 1139 789 454 1207 1466 972 1132 2159 1500 5521 1704 980 2454 1072 2709 558 603 659 844 1577 861 254 96 126 22 181 163 302 324 908 745 165 101 139 180 110 400 216 172 147 145 lysine 1192 1494 1452 1704 1473 1341 847 1759 3113 1614 1204 683 1790 1775 5808 1485 1979 1620 1178 1665 1316 1553 2443 3362 21231 6201 97 2120 67 517 1761 167 277 1427 543 6460 889 319 2925 236 255 345 194 551 253 2965 2018 2631 8564 5515 478 1068 411 21743 10205 411 412 575 150 1116 4787 13152 534 48 5587 1229 527 12664 45183 13808 9231 12970 46785 39677 420 93 2161 1766 2030 1691 858 70 709 158 224 1334 361 126 295 340 176 52 88 610 linoleic acid 1058 1705 1214 1900 736 2520 1271 892 752 823 835 598 577 4470 2727 2228 1372 1452 1408 3348 1946 2459 2090 5959 258 263 141 72 165 83 306 106 73 155 38 77 112 181 147 53 84 119 124 42 109 173 112 139 235 326 188 192 167 351 483 112 114 72 164 154 29 83 35 114 217 131 22 74 888 472 462 515 5212 5303 82 163 135 95 79 103 63 128 85 77 242 200 60 108 108 160 331 186 461 360 leucine 15582 23818 24504 28265 25271 24743 20566 22694 14834 18364 13057 22625 22775 21702 27057 14677 24188 17819 15473 23794 18867 10921 23374 22283 198463 90647 12004 11650 9287 19887 129136 24560 20628 14257 7058 35990 21259 7762 16266 13216 15732 7363 11175 11909 10232 11231 19268 16202 51246 46341 18964 22314 10800 72183 50015 14137 11519 14396 12362 19728 27369 24377 20529 6394 10600 10435 7231 20582 56448 32567 36538 40147 47340 56869 6117 6024 5334 9415 10687 7379 9186 8293 6951 12364 6557 6236 7483 7553 3613 8451 9007 8811 7838 14776 lauric acid 1180 1253 1028 1380 1051 1797 1423 1062 1413 1191 1032 641 1168 6344 5853 5921 4511 4009 2991 2536 2576 4153 5080 7652 488 1113 2640 1332 599 682 440 965 1061 882 2805 1245 1562 1417 1826 824 2044 1228 970 1187 1029 1301 830 709 918 944 942 763 1961 577 761 576 851 792 1627 1166 756 727 826 874 1201 745 1651 746 732 546 550 573 298 342 851 932 738 1455 2334 1519 815 542 449 486 701 743 821 988 1236 387 868 985 1220 1671 lactulose 18 83 875 152 71 33 32 19 62 82 45 29 36 661 1149 1095 379 360 83 581 2409 267 895 2788 29 16250 2772 160 237 75 42 26 56 46 43 66 98 79 84 29 69 3 70 271 117 188 130 119 128 198 143 67 232 118 134 48 170 49 175 35 245 105 66 57 107 63 69 144 292 164 116 62 51 72 26 262 154 64 60 40 27 43 51 35 40 31 46 42 52 28 49 4 31 21 lactic acid 31919 80219 91414 19407 29647 35188 62801 21993 14499 37174 34880 65375 87012 38109 63040 38339 58677 97652 36929 64033 71226 25587 89385 57816 28692 68604 50439 35375 11185 51288 84045 10438 37622 50582 39148 183456 13173 14563 54554 8036 15690 6306 6293 13657 7519 2422 7434 11262 15013 9452 8615 4957 1527 14742 8958 4847 14011 45797 7801 29947 42882 13701 21389 24850 14802 19022 22668 12638 7793 11072 17743 4455 10176 20843 7046 2679 895 3420 2582 2405 7284 3243 11642 8865 1086 2362 3121 1843 813 7186 3622 5910 2772 1723 keto-hexonic acid 31 89 20 49 40 67 26 36 74 76 45 16 39 0 78 12 41 0 131 58 44 125 71 19 31161 37 328 21 22 17 17 18 21 106 38 0 28 81 6 33 52 2 36 65 50 74 63 4508 81 5660 84 543 62 2065 2995 523 3049 4419 322 14636 54 27 13 225 791 2693 2851 101 36 20 40 19 1664 35 62 28 47 43 20 48 28 49 11 14 288 30 313 26 83 19 46 35 28 344 isothreonic acid 1820 3033 2407 1778 3797 3905 2900 4655 2247 4840 5191 2950 4326 190 139 182 144 117 192 276 155 245 216 156 118 139 201 125 102 118 125 154 212 142 616 398 286 361 368 795 1847 854 1683 498 31 141 67 118 118 177 131 103 131 42 132 106 288 370 179 414 595 238 1321 296 620 655 254 453 140 193 116 152 592 978 32 63 47 0 36 28 62 152 69 75 110 42 36 44 93 99 112 44 102 52 isoleucine 7112 10031 9538 9735 9595 8045 7911 8490 5682 7075 7715 9017 9829 8558 11968 5252 8778 7017 7146 7689 7783 4335 9771 9013 107107 34307 6528 7619 4864 4517 42703 9716 11627 7735 4784 15485 11423 4918 5407 7705 6777 4755 5007 6468 4884 5688 8016 8666 19674 18790 7902 8427 3800 28531 21302 3815 9936 6406 6331 9495 13656 8846 9179 2432 7413 5063 5893 8447 21055 12499 15216 18448 20800 23741 3629 8806 2541 3151 5218 3885 4609 3362 3475 5792 3418 2824 3419 4485 2703 4282 4782 4561 4051 4357 inositol-4-monophosphate 510 793 579 404 629 976 396 335 99 259 546 421 677 360 307 715 415 432 503 412 302 565 351 496 57 66 221 199 141 176 155 176 339 180 187 293 136 295 92 108 327 209 260 283 237 195 240 179 167 238 239 254 333 159 357 176 222 182 904 189 252 268 190 149 145 219 218 229 500 459 94 282 29 33 95 145 53 68 26 300 100 149 92 123 147 46 79 111 71 188 405 238 202 332 inosine 5'-monophosphate 2352 4052 4107 1240 2330 7041 4052 1605 2947 2060 2660 3027 1666 433 5716 2943 1425 858 1061 104 1764 1339 804 1129 66 52 5352 766 2139 4202 27 62 544 154 63 43 100 142 31 20 145 23 58 48 206 116 122 311 26 52 84 22 131 25 111 135 178 47 129 90 86 120 63 112 164 78 96 12 201 39 29 19 8 5 52 57 96 65 32 23 12 80 60 67 87 73 36 28 77 301 124 73 71 36 inosine 9579 21170 13189 9482 9897 21090 16810 35767 13158 16002 16398 16159 19115 11241 14995 15770 15775 15560 13198 15621 17876 8186 15623 20238 188 36939 14690 5925 17886 21246 43616 50677 19738 52056 28389 12564 34197 19667 31038 26849 59339 32107 33404 29337 11865 19909 27899 21550 17684 27053 28704 30482 17583 15133 23426 9279 16618 25107 20520 11398 17927 15680 10838 15527 13708 23206 31119 15902 5221 17457 16586 20506 7992 22275 16823 10430 15213 6780 10715 13880 17680 22893 12240 21879 14290 13653 13069 12811 5760 16204 18824 21985 15385 11385 indole-3-propionic acid 2904 4388 3546 2605 2378 3151 3673 2463 2934 3457 2247 2815 3612 1391 3612 2229 4166 1062 1850 2364 2761 2359 3248 1919 26294 4414 559 305 228 1266 3353 507 1085 870 553 2161 895 671 1450 533 822 450 677 659 361 67 475 805 1218 1792 460 1415 205 2779 2729 552 500 795 483 1134 1484 1627 606 107 176 423 817 1393 5746 1981 1787 2052 998 1746 383 106 106 48 162 78 31 286 510 386 257 163 180 213 108 355 124 155 124 209 hypoxanthine 2631 4211 4600 553 2852 3576 4270 5614 3340 3293 3694 3319 4200 3043 5211 4881 5422 5506 2822 4472 2892 2283 8531 3778 36787 8115 1576 319 365 796 6290 1084 404 526 1737 11744 3534 756 5436 801 1811 330 549 730 542 514 2049 3660 9627 3056 2435 1093 1190 15037 10637 427 880 1518 765 3007 8684 8424 1406 73 195 1542 1334 13428 30703 11043 16623 15281 32862 26745 279 103 79 178 116 134 238 350 382 519 299 282 375 191 70 426 491 490 366 341 hydroxylamine 41257 41297 9783 47371 53161 39026 10651 42238 29128 33760 49793 14071 52859 76978 77306 16735 23253 7072 146027 97754 146469 108878 44573 52775 20350 61696 92117 95805 65039 38928 37759 91895 54141 75009 64130 91691 60599 79232 55806 15372 49291 45377 50563 70773 109688 109786 58359 68204 76404 78353 122224 94743 117567 33248 76132 89279 99117 80799 183299 71450 67406 55945 95134 27609 170730 90177 92461 34283 25083 11572 35745 15179 6726 8487 114789 115605 49396 148783 127597 98542 49398 37368 36743 23054 65769 70654 52217 99229 92270 47502 64723 88752 106177 86424 hydroxycarbamate NIST 6259 2402 1079 2073 6120 6334 1354 2673 6733 3453 6797 1531 1891 7285 6599 2826 4976 1220 12046 5122 5246 4542 4942 483 707 1405 1898 2305 2967 1110 1049 3754 2664 2737 3190 3601 3212 1422 2328 1348 3324 4285 5340 2251 4960 5456 5374 2203 3063 1311 4769 3963 1857 991 2429 1846 4889 3459 5137 8436 2067 1953 1399 2825 5947 3508 2705 1525 2822 1656 1769 811 1010 862 1290 1723 3295 1150 952 2058 1820 2112 617 636 2048 3133 359 2106 2159 1824 2289 2225 2843 3215 hexose-6-phosphate 77 99 35 15 47 49 60 163 27 109 50 139 119 78 112 42 40 36 83 28 32 66 71 53 15 28 31 85 32 49 24 23 44 62 48 134 98 87 72 29 32 57 81 68 27 109 258 328 417 793 86 68 238 975 1099 67 52 44 315 175 368 872 82 77 74 211 161 686 4896 601 1950 324 13 11 43 57 60 47 26 36 11 21 101 453 70 36 41 35 120 772 122 48 69 21 hexitol 44977 45735 37715 30821 27136 50808 45166 34025 39757 38118 48085 48602 49228 37403 34705 68666 32560 35792 57243 62728 58317 84226 29982 31499 67840 117761 135664 159130 118345 226717 86084 189197 361557 121744 14074 21519 21172 24771 35738 34823 50738 33080 40861 19478 23215 18465 28923 27505 27473 24743 18467 29204 17368 20280 17941 78156 12051 20744 6024 8907 13430 18367 9352 11646 7696 12523 14225 10348 19879 28778 28542 13247 36363 39166 19015 10278 15744 5646 17909 6218 21465 23767 19930 21421 10296 989 13622 10969 3970 16018 10797 10985 3671 1563 hexadecane 2694 1847 2071 1470 3102 2169 2155 2856 2345 3081 2829 2771 2495 3857 3343 4153 3778 28565 7960 6929 6591 9858 3158 4477 838 2627 3680 4079 1815 2405 2175 3026 2524 3205 3143 3709 2309 2054 2321 2088 2673 4518 2541 2926 6108 7165 1981 2055 3564 2851 4218 2260 10119 2173 2748 1867 2164 1821 7114 3019 3852 3507 3862 2678 5346 3221 2729 2456 1509 1890 2406 1318 698 562 2166 3104 1347 3750 3384 4085 1288 2433 1650 1447 1430 1651 2624 2844 5090 1900 2054 2907 4544 2831 heptadecanoic acid 1906 2397 1604 1386 1242 3002 1469 394 477 1184 1413 1401 1320 9957 7579 15076 7534 6138 8296 7914 6172 765 9347 8008 1229 1275 986 1008 871 771 990 1041 1177 1000 832 1102 807 1093 881 903 1139 1443 982 1315 1493 2526 2149 1175 2052 1919 1663 1142 2643 810 1738 935 1939 650 1959 1628 1041 1172 1725 1011 1764 1232 1277 1241 3106 2380 1267 2071 3849 6909 1206 1079 727 1403 871 1183 664 801 396 635 660 854 679 1039 1226 703 967 953 1462 1701 guanosine 283 444 364 161 204 506 288 1095 441 412 362 397 690 285 499 243 245 239 636 638 762 703 262 633 38 1387 692 207 626 860 1937 3117 690 3415 2672 1609 3194 1193 2707 937 4375 1893 1389 1499 578 1439 2683 786 1167 1833 1771 1693 1521 1043 1485 358 704 1605 1609 766 1137 1351 785 414 629 2461 2566 1523 2026 1085 925 1375 334 1333 1478 531 232 56 437 1153 573 1570 485 1440 1006 555 1001 933 407 1246 1546 1327 529 731 guanine 134 172 233 114 140 108 194 207 291 232 263 103 267 234 245 185 130 137 94 200 246 226 590 291 1807 566 34 22 59 54 553 93 26 53 55 394 388 85 211 57 182 114 67 142 106 104 389 246 1002 744 188 81 80 1301 1461 35 64 108 164 744 1070 1144 112 79 38 327 199 1150 4336 1999 1340 1592 1152 1985 61 110 32 34 96 46 14 22 66 96 111 40 59 55 68 71 154 100 78 54 glycine 34782 37076 92932 43277 34508 50591 82186 46079 33929 32997 57203 87779 43754 42615 39616 36457 25639 51125 46686 42609 39952 33691 45229 27666 69285 44582 46180 54163 30452 78225 52573 77776 57841 38160 35705 62327 36828 46845 54510 57212 69505 31091 67510 30821 45671 46241 45743 76047 98416 67335 83171 60501 21660 95636 77022 48940 32112 57774 41802 36433 68854 56534 34074 43125 33872 45701 30755 52934 54222 40194 59197 77089 39612 75578 18391 16790 10350 20945 20920 16030 28627 14248 24924 16509 12613 11964 10847 15065 13703 14441 11869 14734 15646 12862 glycerol-alpha-phosphate 117274 176833 118021 119299 126526 294142 132948 111155 130704 101511 133759 146608 142919 35467 68198 70851 75418 46634 8588 13997 6060 10416 17318 93694 141 86 598 313 284 725 204 1568 653 1252 2096 1815 609 1336 1685 1351 4016 1201 846 2147 693 116 2031 5362 423 2030 770 1433 179 1621 2063 23 347 1119 1230 964 339 1247 795 366 91 512 1991 588 2632 1336 299 804 65 168 142 25 126 16 63 54 5 162 214 361 331 198 286 123 419 799 49 170 83 182 glycerol 58755 75345 100994 81108 53496 100821 73841 41759 51714 41521 48727 59098 95142 115701 45064 86296 120500 87467 89184 79891 77339 117823 78369 85140 13170 6127 6518 4172 3741 7560 12087 7376 9011 6081 8563 30682 7366 5689 7997 7489 4470 5354 11872 9881 5846 8389 9858 6252 10517 12994 10467 7247 13351 11999 16740 4968 7660 7320 11787 10694 11338 333 17938 5564 7775 5586 6137 5944 31212 17583 16036 16274 298047 192139 3388 2642 2641 4369 3129 5105 1741 2842 2143 3272 2908 2561 3315 3742 2377 4344 4818 5055 5515 5176 glyceric acid 40 117 114 180 47 109 91 639 256 130 165 88 131 149 151 146 97 53 106 276 211 248 201 112 4083 1312 199 119 131 86 833 108 45 131 823 1607 317 397 576 104 293 302 185 381 136 198 285 138 592 811 255 253 223 1150 1009 111 64 82 315 361 533 398 175 307 260 116 120 506 2692 857 541 483 9232 8338 303 162 197 177 210 217 55 165 85 100 57 211 150 217 160 133 98 230 270 310 glutathione 136 166 121 106 145 141 197 153 77 125 111 214 86 218 262 342 217 243 358 146 208 251 186 209 33 2871 1784 4347 2966 8191 2808 2127 7239 3128 143 19 1062 195 178 200 567 69 312 253 413 1146 1649 2026 96 217 427 624 464 125 91 2653 652 672 143 81 568 40 143 28 215 101 108 44 38 13 73 93 53 49 166 115 167 28 96 67 1161 509 834 913 117 94 111 50 98 131 258 159 83 32 glutamine 674 3517 3371 1026 1293 2843 2726 3716 3871 1271 1929 1256 2552 605 695 4672 11301 8099 411 338 422 467 1296 4177 2515 938 248 228 235 173 1301 239 219 312 213 238 193 219 1157 264 408 219 173 319 262 444 315 250 264 205 239 259 545 192 346 253 311 166 422 270 236 178 287 294 546 206 222 205 818 140 178 775 56 1442 188 261 211 354 295 254 151 108 129 100 164 183 176 302 328 127 272 193 209 229 glutamic acid 17374 35162 38267 46004 25759 77460 57320 57423 37766 37204 50939 44354 31533 109578 76999 223639 246024 264802 21556 22752 34211 12891 68514 115788 60538 60113 62544 41039 47782 186343 66495 106194 155823 37237 41664 37867 61421 35069 35294 54036 122545 39753 77075 42671 24003 575 7879 37368 9062 26023 6168 17832 4565 32973 41063 4245 25597 32952 6649 15431 34260 25717 1934 12284 2128 23326 24643 31465 40458 39000 56888 55765 97075 51871 4683 1469 4127 486 3101 3560 14870 9823 32430 30211 7674 1948 7659 1694 709 15210 8457 7434 4006 3466 glucose-6-phosphate 46 64 49 14 22 12 27 14 31 49 32 362 21 12 94 22 19 8 94 68 158 173 79 59 15 24 25 29 45 21 22 55 60 87 54 166 67 63 48 32 74 111 15 42 54 111 73 1020 1959 1676 133 60 146 2922 3374 80 93 46 104 97 1549 2268 76 77 41 575 108 1540 13195 1690 5451 857 23 0 48 32 53 39 34 68 8 46 536 1071 73 27 40 27 79 2155 115 92 47 68 glucose-1-phosphate 353 548 1769 639 372 916 2371 495 3922 455 222 2099 338 390 405 257 199 393 1005 768 747 1107 150 734 815 54 1204 677 1313 2568 122 1633 1978 1077 530 883 344 1090 151 803 993 913 873 318 1187 477 570 103 1124 941 1101 1106 1012 1083 1070 959 452 674 697 380 554 987 868 2387 901 758 588 1420 529 1170 1535 899 316 777 87 120 259 110 114 279 401 420 487 391 164 120 100 220 89 1082 228 204 128 198 glucose 2139 4528 3502 1760 2921 6919 7759 1928 1908 2187 2128 5946 2232 11405 5685 16790 3938 804 7538 3395 1975 1653 14811 6364 808 51043 98332 136306 148518 49171 33260 95731 61281 79235 236533 1368 162950 95168 95864 109235 167598 114091 119582 205552 163176 179540 131606 106443 162138 124380 187422 169836 388253 90930 135630 180196 176231 114608 1455 202808 148026 138070 228366 153985 366699 128545 109529 114160 65694 176222 102945 101681 150051 123307 107778 147211 138942 92493 118193 101720 57279 66097 39097 41199 62204 81583 107180 111957 116976 37504 70333 66592 93198 96904 gluconic acid lactone 42 59 0 730 14 57 15 19 45 1835 1197 14 20 26 84 33 31 13 167 67 123 138 17 11 3450 17 31 96 48 18 35 15 22 37 472 97 108 50 17 13 41 77 66 86 352 346 158 2998 186 1048 94 1562 101 1799 2479 41 1426 2851 139 4191 49 68 151 483 443 906 2265 380 145 110 129 59 259 223 123 261 220 29 155 92 61 414 45 13 81 33 26 174 120 17 59 29 55 34 gluconic acid 27 60 9 60 61 56 41 91 21 141 53 22 70 129 247 30 51 33 133 107 234 138 83 61 13875 273 188 325 266 51 177 55 29 131 2140 407 137 81 140 124 152 116 188 291 1142 1701 872 17591 1021 22179 231 9906 1077 11286 14798 348 15642 19972 64 25805 3961 274 1772 2801 9510 10097 12325 2412 774 834 855 414 1159 928 415 1524 1471 234 1297 297 814 1656 31 42 311 105 426 809 272 80 159 100 223 239 galactitol 1922 3483 1237 1885 3107 6356 3467 5319 1938 3480 7069 3494 2644 59 196 508 219 106 117 148 208 163 276 63 243 806 247 93 34 242 561 542 55 294 449 314 519 719 382 1095 895 652 971 191 83 684 744 148 286 98 241 98 86 281 58 38 173 551 543 482 618 745 2214 673 875 1081 1122 997 2797 1133 1807 459 8370 394 487 264 209 45 33 87 32 202 208 221 14 219 141 137 294 277 157 235 128 23 fumaric acid 4411 4822 1239 1934 2323 3312 2471 5208 3845 1721 3029 5191 9689 7694 1844 6844 15655 12260 4380 2609 14714 8217 8997 4262 236 1509 797 660 327 1345 644 947 854 938 560 2012 1003 619 1430 574 1536 668 797 584 355 378 554 836 1698 1160 1013 527 372 1279 693 297 353 797 1283 834 812 688 743 656 389 551 628 808 1694 729 811 636 244 185 217 169 259 172 169 346 804 713 384 682 208 213 242 213 143 738 563 605 408 509 fructose-6-phosphate 136 124 118 68 50 136 108 100 60 80 97 178 68 90 145 91 158 75 119 31 23 88 101 86 16 25 65 45 11 70 30 30 64 50 60 233 70 56 52 28 97 20 73 73 84 47 142 387 823 1072 243 60 179 1155 763 49 43 50 236 73 617 1332 23 90 81 270 106 779 6181 724 1870 568 13 14 33 50 79 51 16 16 34 23 146 348 107 42 43 20 89 774 66 29 123 45 fructose 13853 34192 13921 20693 9303 22077 28484 46471 26169 45882 36803 16015 13099 350 301 629 259 58 236 360 440 254 273 106 3992 334 185 140 279 162 47 471 101 164 31173 1469 758 363 990 153 1673 474 879 1305 118 348 392 650 82 756 55 238 244 544 901 104 2458 3118 254 4792 2165 1239 13352 1259 3737 957 4126 4535 1727 293 526 41 7555 3173 314 140 166 2079 158 273 47 103 203 1487 872 1331 547 255 417 202 307 212 520 270 ethanolamine 12013 10949 10234 7293 13328 15873 6237 11972 7423 12246 13407 9994 16018 16685 11671 12382 10496 13531 13843 9604 8539 9629 15463 10469 9758 5047 2728 1670 1285 2650 3902 2947 1728 1254 14959 30687 9561 4357 8519 3953 9917 3605 2801 4596 4272 2378 3904 4290 13501 5672 6816 5490 4890 21847 9973 1875 4730 5036 4812 4408 5146 6057 3755 3052 1985 3891 4266 10069 45017 20937 32909 13909 123411 65157 2203 1361 727 776 1478 1054 1551 1032 1010 1448 1240 1161 1414 1494 1460 1666 914 1343 1580 1353 erythritol 16450 21505 18912 21874 18714 29289 28188 34490 22787 24959 24974 26574 25244 419 499 361 372 156 317 626 618 326 525 209 140 432 127 60 108 215 145 205 150 106 2562 4739 4761 4467 3930 8079 25565 5491 21238 4311 32 360 232 116 182 90 159 38 208 47 109 64 2702 4806 1895 3175 5537 3381 18562 5275 4343 7159 5421 8268 320 326 265 234 1013 672 19 34 51 70 73 72 76 114 124 202 13 41 48 82 108 165 85 153 62 77 docosahexaenoic acid 1355 1740 254 1076 1090 1693 907 1093 1086 484 834 756 999 2707 3279 2261 1572 2047 1839 1871 2532 2161 3237 1553 784 558 155 158 243 143 450 321 272 177 314 512 392 738 412 141 182 188 212 85 438 691 674 468 1023 1209 380 582 440 726 1381 173 769 297 461 849 584 850 176 501 167 104 140 241 4046 1557 1155 3290 4834 8802 234 181 183 200 212 250 165 164 201 283 185 83 79 138 201 305 193 284 612 593 dihydrocholesterol 1078 1085 636 790 759 277 286 819 599 465 871 877 757 225 435 372 257 261 353 320 507 433 247 540 226 349 360 306 393 358 281 389 423 322 524 659 478 622 367 754 780 668 752 1011 558 1230 995 668 578 575 637 682 955 667 689 334 1290 499 2066 967 380 563 922 710 865 760 929 679 771 626 457 503 138 148 312 279 420 366 271 398 183 379 266 315 435 368 506 415 527 265 399 439 569 569 dehydroascorbic acid 2518 7307 3301 3311 1751 4027 2009 2410 2530 9635 5510 2352 1795 1305 3488 2183 3098 2605 6566 6817 5120 6803 5175 2474 6811 1667 2197 5511 4797 12498 4356 9953 10333 5095 894 3287 991 785 688 2640 2091 383 853 298 6990 5261 5508 4317 1590 3639 2010 3079 1449 1918 3386 2736 3986 3270 1312 4356 2494 1459 699 820 939 2549 2760 660 273 204 2292 2169 441 233 72 221 177 188 116 129 837 524 3211 6018 830 173 89 106 220 1026 787 393 128 189 cytidine-5-monophosphate 575 599 450 371 197 764 537 376 494 185 460 438 639 549 529 356 220 160 83 213 284 599 334 751 64 82 241 132 281 105 87 260 180 650 323 146 123 284 221 271 382 170 598 269 253 173 145 251 281 91 200 119 315 29 108 107 126 102 475 113 70 185 369 77 226 194 152 117 62 440 39 57 77 104 155 167 91 40 67 189 67 169 56 164 134 75 73 190 317 154 102 171 119 99 cysteine 269 942 2058 1775 1002 1641 3001 1537 2155 800 1766 2182 1517 1596 1323 475 2326 2690 717 1564 908 408 1242 986 7160 3401 578 241 97 736 5001 585 603 604 1262 773 2283 272 1896 653 2688 2565 173 651 350 52 1224 745 881 1930 1454 1253 170 2694 1471 212 756 172 189 322 1607 1562 208 119 36 252 197 827 2989 162 594 1035 3091 5226 127 10 763 48 28 192 156 240 228 177 201 98 152 42 319 232 265 57 128 285 creatinine 4984 13890 26096 9254 7827 21934 23815 12381 2431 3237 10288 26544 3794 3745 5608 5299 17202 16813 1730 8085 3678 1245 8897 7293 8432 13524 16329 8187 4703 62505 14983 24263 50001 5401 3204 1457 12192 3958 1358 24439 28874 1970 12084 9454 1327 49 9850 4816 61 1327 460 1778 164 11725 3529 693 7561 2089 114 1163 3469 1050 0 844 126 438 1277 769 1638 2103 7404 14150 19607 6258 485 187 733 0 102 761 4882 2485 17925 33489 800 368 3072 287 214 3160 2793 2288 767 393 citrulline 718 250 822 813 209 1023 194 254 331 760 238 879 355 228 654 441 427 460 319 368 642 279 532 555 3682 1707 331 133 197 830 1262 112 96 83 273 1720 437 161 844 193 662 593 184 176 248 0 504 488 925 1370 235 190 101 1099 1092 57 67 191 132 335 617 1714 110 77 64 461 104 1071 1853 2713 1170 888 972 1277 152 28 26 144 71 83 50 178 499 60 162 150 115 94 124 317 91 107 149 190 citric acid 6528 5156 2334 6245 3521 6673 8392 17166 9780 6857 11901 9368 15271 3260 8879 14910 30028 23124 1247 909 2869 1606 3774 747 55 866 3684 1545 1113 3610 78 1952 2249 3044 8622 8412 2680 2404 6742 2738 4243 3179 2219 4451 1773 2923 2890 4012 4642 3005 2453 2377 1461 3676 1902 1778 1914 910 5495 1737 1032 2358 1839 2044 3192 1819 2113 5810 8847 6159 6601 3274 783 1152 1325 1079 778 787 691 603 1814 2202 1126 588 479 565 631 671 728 413 520 533 911 612 cholesterol 428701 479416 324215 350850 337419 520712 341574 352297 328587 363915 328053 364086 368154 242880 333363 288139 249094 249278 316510 284081 307377 298434 292431 407020 128951 204200 209005 235771 238917 281247 170483 274669 292199 231158 309126 304036 275681 268011 189765 309353 531258 386119 366365 449986 315381 658959 561176 414399 278032 316912 451887 516956 508486 350797 450247 247295 499129 275893 726290 431162 199202 256011 310880 306920 364551 327867 334729 308868 459091 448813 314981 401691 104839 127296 181106 177057 263576 242477 188259 263094 136161 235267 174954 187593 276035 269298 325519 237795 253379 177902 268775 239589 330378 369101 beta-glycerolphosphate 614 498 667 463 900 1239 680 720 699 582 981 656 1192 560 538 1014 600 380 92 39 308 298 155 758 21 35 76 47 37 80 76 27 102 80 78 51 68 103 79 106 163 102 98 101 95 42 63 67 39 47 35 36 0 27 34 38 95 61 265 114 133 89 345 132 124 38 37 171 71 74 41 33 32 49 62 69 16 48 59 44 21 49 11 32 58 48 20 28 162 33 50 44 78 75 beta-alanine 3793 3822 3472 3932 3578 4296 3577 3765 3287 3462 4121 4366 4246 6880 7908 4387 3201 4272 5485 6125 6066 4441 4967 5304 1687 3255 2180 1464 574 3460 2074 4136 3699 1112 5139 5159 2900 3087 2062 4584 6408 1584 1188 7183 1892 642 2605 1607 1790 2312 1411 2732 226 2537 1988 484 3177 2676 5570 4056 3092 2050 792 867 358 1964 2843 2740 1658 1098 1568 4391 2414 2396 3153 4236 561 1283 1202 4003 1901 3059 3269 2983 2690 2107 4167 4098 4020 1937 3113 2185 4480 3953 benzoic acid 3334 3946 3380 3839 4143 4588 3810 3754 4357 3335 4351 4157 4132 5395 3801 1578 3690 2659 8399 8552 9293 7543 4692 3911 815 2791 4232 3963 2868 1690 2230 4680 4283 4370 4648 4528 3726 2258 4824 4994 471 5356 5080 5881 5609 8535 3040 4357 4702 4057 6728 4563 9818 2652 3833 4296 5114 3326 8487 5496 4978 3173 6044 4440 8373 4547 4207 3055 2462 3267 1523 3417 1054 868 3905 4804 3446 7126 5884 5329 374 3212 2243 158 2973 3717 3346 5064 4781 1526 4590 3619 5199 5406 aspartic acid 7021 2180 1197 2629 1359 2514 1420 4290 1786 784 2464 1306 2654 20232 18912 4892 120640 80381 11424 25845 24432 25565 12512 20227 86643 37646 41457 76328 31594 82986 107710 29290 22866 17666 18249 17967 18593 13174 17758 18644 61785 13636 21800 11129 15139 5237 17115 14843 14970 16409 13715 12281 5437 30821 22182 7219 5489 5472 2099 4604 8867 10316 4397 2651 1342 5828 4759 10277 20386 13833 18995 33441 23055 19434 4722 1533 3798 704 2256 4322 15350 14324 20104 33039 3742 3327 5831 3441 927 22110 9402 3976 3524 4375 asparagine 1065 496 1800 894 569 1795 1308 630 1549 580 988 2313 1034 2666 1836 2024 8196 6931 194 7074 545 4582 2916 1036 1948 1464 21941 4712 24294 2175 2660 2827 5196 1830 2017 2336 6719 1291 1031 3247 4263 143 1222 7405 406 8328 1863 312 521 729 69 1626 6794 3635 487 1872 3731 62 297 2102 1877 435 796 257 3632 446 1362 1449 2824 617 2261 3469 661 609 2952 5455 1650 9635 6621 151 3568 1459 2281 2444 1085 2953 4561 677 2232 201 4251 732 116 2136 arachidonic acid 2638 5485 1958 2866 2471 6155 4841 4660 3124 3043 4259 4247 4256 4119 4193 4379 1033 2419 7541 8512 7001 2550 11828 8245 5171 4538 444 160 273 500 3250 1391 1084 2020 812 1120 682 1049 637 693 1117 2462 1314 690 431 580 3362 633 2365 3094 1775 1237 2860 4839 8877 548 2667 410 2460 1565 1073 1246 1608 2799 501 625 639 892 10559 3956 5056 7033 44577 38567 331 1988 1259 472 1131 565 220 418 293 1215 2258 1456 1845 2438 825 1085 435 820 4357 4140 arachidic acid 1030 1478 1583 1402 977 1153 1114 1108 1695 973 1056 971 1116 2205 1822 2050 1959 1465 1919 1480 2139 2174 1545 1743 304 566 2397 571 757 536 551 656 650 733 839 1159 880 709 1228 1426 1856 1197 959 1082 1009 1538 945 869 1881 7100 1162 1036 1643 554 809 663 1300 676 1762 1508 962 1047 1087 1283 1773 1088 1155 820 1314 995 696 1185 554 2758 961 770 515 2082 889 1015 411 628 320 473 784 706 591 1045 423 599 585 823 930 761 aminomalonate 2923 3862 2541 2836 2977 6779 1815 3219 2657 2646 4761 1850 3061 2404 2331 2884 2431 2608 1061 938 985 640 2190 2100 1211 548 439 385 203 1277 292 1180 1042 391 599 990 620 638 603 990 4607 1213 2478 606 644 839 1546 1140 1356 675 1142 993 464 2024 1328 310 504 1162 354 1593 624 676 420 1500 338 665 598 888 2574 2908 1443 1509 1596 2258 114 69 232 31 101 67 402 298 383 428 98 82 133 78 129 214 55 127 38 63 alpha-ketoglutarate 201 501 7740 3865 527 3456 4620 753 2674 2532 3150 4162 4906 2391 452 1693 251 398 1250 508 1694 549 1251 865 25 56 219 83 59 45 18 144 153 99 60 82 82 113 86 51 146 89 67 39 29 81 80 32 229 103 47 31 107 14 138 43 65 42 186 23 27 45 71 127 52 13 118 64 172 60 37 23 14 38 39 94 51 98 22 79 94 86 28 11 60 74 24 79 149 21 45 60 92 32 alpha-aminoadipic acid 151 156 200 344 45 367 142 29 48 110 595 260 217 376 781 941 1790 619 161 240 111 88 195 783 330 305 115 67 58 1142 347 460 1328 170 60 32 238 53 200 30 575 80 58 223 68 143 385 512 454 83 84 32 176 939 487 150 28 12 214 97 210 45 76 72 69 36 114 49 266 331 249 256 772 149 36 58 57 16 5 32 58 199 695 438 76 33 83 36 85 9 76 35 17 19 alanine 45362 107594 153602 84356 80122 109166 130055 77005 34789 74269 121240 134059 136082 132241 118623 93693 63185 44389 49072 80240 91619 47884 98521 65471 137489 53826 15920 18041 13772 56899 61621 39333 44245 20705 12692 42903 16081 18953 12284 42951 32892 10351 26983 23871 22369 35298 62511 28228 89173 61854 49332 28370 6720 186488 70338 32626 15749 45706 11872 45874 48283 23762 42391 12387 9472 14384 18196 34146 78285 62759 119387 115861 64830 83395 5376 2074 6592 5970 11278 3590 13764 4328 27364 11046 7831 6963 8071 5702 1750 10316 3770 6919 4153 6530 adenosine-5-monophosphate 24343 16421 23471 12537 16714 39304 16154 6095 33766 10614 17699 14392 21003 3080 8652 8343 17115 6736 3863 1480 2040 2622 2305 4251 12 188 4002 4645 4897 4877 49 336 7036 1555 656 96 63 838 71 26 167 65 307 159 2280 195 180 1839 49 69 227 247 176 23 98 1873 584 43 340 21 42 66 394 25 234 141 114 12 78 35 23 17 25 23 62 30 54 47 39 74 15 609 1071 975 130 33 75 52 120 783 206 136 90 101 adenosine 176 219 268 148 177 287 162 306 300 234 300 229 398 105 327 132 262 105 211 201 431 182 152 203 48 76 1580 386 745 1953 49 1739 825 1066 1179 235 129 630 27 1125 2398 497 1209 672 407 81 90 162 23 95 102 74 229 29 20 139 190 60 168 81 44 119 107 68 55 86 114 69 61 52 28 50 8 20 81 74 27 47 46 70 62 252 198 113 91 77 156 57 166 170 88 70 74 75 4-hydroxybutyric acid 2004 983 1045 1729 2341 1416 1319 1958 2258 962 2723 1777 3372 2447 1940 204 731 638 4902 1198 3177 3619 2188 3065 701 1298 1818 604 1837 439 828 2295 700 1563 1703 2848 893 1303 2003 494 1461 2568 2439 701 2940 1931 1858 2069 2746 1477 3239 1671 2690 516 1350 715 1193 1963 3729 1738 488 706 3753 190 1745 2123 1385 1181 748 1432 346 332 208 217 1257 522 1726 593 518 2465 394 974 208 299 727 1800 584 2919 2373 1154 1260 1710 1495 2863 3-phosphoglycerate 169 527 1552 407 226 660 455 1081 742 432 283 807 960 311 456 295 213 108 331 239 1251 1129 1027 336 534 2510 84 27 55 76 1604 177 161 309 806 530 750 339 1617 62 505 405 246 136 52 42 312 462 51 45 45 10 65 71 95 42 21 55 368 80 40 114 55 145 110 75 104 380 690 343 124 366 13 1 59 92 85 47 80 201 141 325 181 260 113 41 24 40 58 1053 1381 1333 121 223 3-hydroxybutyric acid 1672 368 336 1500 1625 362 232 1425 1397 1411 1252 234 1063 1111 1646 516 366 420 3369 1603 2286 2738 599 1077 543 931 775 935 1346 1081 1706 1741 2354 1170 1929 3648 1031 2286 1809 1251 1145 2188 886 936 1842 1474 839 937 764 2097 1056 2310 1586 804 1135 759 768 991 3868 849 959 1729 1050 748 956 3853 1460 1442 732 2371 723 729 381 423 1768 335 549 844 674 735 557 1193 434 819 811 532 734 746 1099 533 1062 1077 1364 581 3-aminoisobutyric acid 321 473 290 388 338 788 257 356 352 315 533 247 303 320 482 346 296 280 111 420 170 386 384 310 139 34 60 44 67 101 106 244 108 99 310 225 40 92 95 230 528 170 218 106 185 79 142 137 146 62 157 67 292 133 126 50 65 149 254 161 176 192 76 169 60 121 55 118 256 331 185 89 176 95 221 208 26 78 180 269 48 174 103 56 164 256 31 11 276 134 140 161 237 297 2-monoolein 585 3618 2240 2156 1590 4974 3140 1027 2412 1865 1643 1170 3240 2974 3576 2661 2778 3179 1830 2254 4941 2857 916 2738 23 50 115 30 36 51 93 157 105 208 241 663 76 237 93 90 132 371 115 159 357 635 712 242 74 212 155 334 324 66 177 172 218 161 1326 168 168 149 309 441 348 489 266 125 152 507 316 341 432 175 110 96 106 137 96 125 56 144 99 128 184 136 115 99 311 255 161 58 206 46 2-hydroxyglutaric acid 186 244 469 630 386 485 1035 303 296 431 419 1100 420 284 464 197 166 278 608 256 425 163 412 557 19 92 130 80 119 150 54 85 113 84 86 192 142 153 21 68 111 89 127 89 111 84 48 96 78 84 88 51 98 18 157 53 83 69 232 33 62 41 173 52 117 71 146 65 157 143 315 66 187 139 45 53 74 62 33 46 70 55 16 31 61 25 31 69 108 38 69 68 107 50 2-aminobutyric acid 2225 3586 6350 11849 2646 5144 4886 8792 3106 8569 8578 5113 2978 1323 2425 748 2020 1489 1294 1585 818 5796 2585 694 1425 388 2159 1499 495 1545 1552 5103 6063 1728 1525 3541 3534 4004 3880 3432 4111 1168 2756 2001 2185 1067 1974 1775 2885 2023 1779 1323 2485 4836 935 2612 2434 754 1276 681 2410 3353 4526 750 1609 1700 1696 2174 5635 1736 1850 1095 110 1873 2069 1056 531 818 1457 2641 3229 2242 1215 3255 1410 1001 1179 1407 502 488 2590 1016 392 1355 2,5-dihydroxypyrazine NIST 4376 6775 11440 5438 6955 12788 10980 4243 3750 3227 1946 12720 4396 2758 1329 699 9657 9936 528 1715 882 659 2429 2752 243 884 3661 3113 1928 5169 891 1511 5805 1619 336 184 1423 595 422 2230 6397 288 1719 1429 377 721 1814 1674 128 210 296 536 649 86 91 1428 623 509 257 97 437 90 208 84 217 128 228 99 66 50 76 113 41 26 168 150 596 149 212 118 817 528 1940 1797 211 464 813 137 56 535 333 333 124 66 1-monostearin 264 360 247 339 197 241 310 187 170 220 207 216 340 855 393 885 1057 906 433 639 818 794 67 1100 252 221 361 253 267 594 137 58 226 990 305 571 688 153 236 1233 1911 108 1604 2442 129 388 193 105 120 126 172 186 318 113 105 79 205 99 279 161 118 74 101 304 162 129 102 115 185 265 144 216 591 663 62 165 71 76 78 131 64 29 47 44 158 99 128 108 417 69 102 60 105 156 1-monopalmitin 1403 1149 550 1125 967 849 1508 728 773 417 870 766 1486 1378 1261 2018 1786 1117 822 1290 1310 1151 1006 661 249 487 284 143 332 294 21122 23899 249 625 457 453 681 368 449 594 109 482 837 801 61 1027 817 562 468 681 1029 182 658 309 669 254 350 727 833 903 701 850 525 833 684 433 921 728 266 487 504 483 3468 1888 156 154 303 3283 106 382 8176 229 153 10309 6913 172 239 330 429 234 8887 10689 233 355 1-monoolein 1397 2037 1171 2355 1076 2057 1547 1232 1057 1351 1051 889 1405 2306 1640 4246 1451 2399 1097 2027 2588 3453 1092 1972 41 953 340 274 337 373 1175 1144 336 1242 1309 840 1181 540 1607 422 1976 5149 576 1228 323 886 1086 339 1345 1640 645 1089 667 1221 1089 194 458 708 801 454 336 657 234 648 472 954 998 523 1956 3438 768 534 2086 473 637 509 4174 205 246 214 303 211 196 562 554 277 194 125 390 165 336 515 233 196 1,2-anhydro-myo-inositol NIST 3460 3172 2278 1701 2181 4330 1745 2189 2609 1020 2963 2014 2336 1470 812 1835 254 282 617 703 569 646 1743 758 10786 16274 17491 29843 15981 29022 12381 21153 32226 9975 18453 4461 14426 11041 11113 8644 15019 5995 8479 18162 16550 19487 13568 10059 13412 13380 18398 15034 32371 7919 13453 14701 15783 10923 1323 17076 11931 13014 18101 14124 29596 13314 11965 10410 6769 10037 8873 8391 5969 8225 11858 13548 12400 10226 11835 11083 2854 7381 4521 4035 8004 8884 9685 10763 12337 4630 8432 7712 11153 10606 317146 411 427 653 841 351 654 654 529 523 403 522 1126 399 1398 1268 183 976 269 3966 2773 3344 1217 2794 346 220 690 1863 1145 1218 2023 501 3417 2816 1394 1798 896 1000 2408 1672 3282 3593 2776 4378 6220 759 77 635 461 188 780 325 1006 182 375 1201 284 2373 1327 2073 2402 847 817 206 175 226 1124 458 595 439 538 1135 1606 223 194 576 650 670 67 187 427 607 785 1307 1234 593 1090 803 342 541 592 1160 1377 417 227 317145 128 62 69 68 80 105 86 37 108 44 105 76 68 627 534 67 557 297 1230 2968 2526 1960 747 1000 239 488 1424 1778 1332 656 791 1196 590 1086 699 518 464 1083 942 1850 2888 959 1550 2804 666 558 1039 250 287 391 370 614 607 366 543 526 670 233 540 688 308 257 231 124 181 289 504 201 174 237 470 1034 61 76 1289 531 725 90 218 632 545 1005 1246 1630 1019 1120 827 711 658 1027 1239 629 1668 456 316396 4187 3976 4038 4634 4570 4778 5622 3820 2412 3314 4629 3660 4451 6691 6104 2836 2909 2831 10399 9753 8226 7063 5072 5566 1041 3074 4315 4946 3790 3156 2721 5397 5316 4717 4711 5421 2598 5113 2155 6167 4744 3105 4433 7832 5521 5849 5076 4193 4948 4495 5778 6737 5041 3897 4393 1513 6304 4744 10782 6132 6219 2546 6741 3909 8829 5670 5291 2347 1584 2215 1306 4528 490 639 4560 4519 3884 9798 4256 5627 2915 1629 2813 2369 3471 3934 4432 4985 3545 2550 3136 4192 5510 5307 253055 1405 1318 1201 1266 1216 1725 1335 1157 1470 956 1362 1477 1177 1538 1503 1012 1152 875 2980 3070 2807 3130 1538 2022 348 818 1333 1471 1135 997 694 1415 1603 1502 1551 1235 1381 1417 1365 1402 1542 1297 1461 2393 1996 3402 1694 1396 1686 1349 1712 1923 3553 1124 1401 1386 2166 1306 3175 2094 1544 1105 2031 1640 3215 1634 1763 958 754 933 1188 1091 389 401 1293 2018 1320 1932 1614 1389 948 981 807 647 1210 1236 1267 1432 1800 699 1444 1262 1663 1405 250509 814 914 472 4045 977 1265 728 584 2460 653 978 1023 708 1256 926 1331 1032 449 2691 2413 1990 1070 1303 1754 234 707 1539 1048 1302 914 568 1304 1418 1532 1386 991 347 1875 595 2030 1188 3613 2098 1674 2623 2345 3897 2666 1865 1513 9207 3023 2003 989 2283 1447 1593 2099 5695 2882 2090 664 2792 5181 1397 1466 1358 575 974 1783 1642 1806 122 146 1256 898 2419 1994 795 1556 684 586 575 389 1722 1085 647 1377 1466 851 951 2416 1956 2106 250508 42 45 29 24 15 22 15 37 48 74 42 31 23 83 69 64 61 41 2750 4737 1272 1694 29 70 38 70 1574 2320 1384 1509 18 1429 2300 1340 118 46 169 479 256 412 98 859 1646 36 1222 5197 1462 53 463 818 956 2479 6637 724 749 2236 5633 1619 3482 1726 3015 583 633 236 7103 1124 1539 208 33 61 1587 933 8 37 105 595 2458 3888 4171 696 1324 213 1101 240 301 78 54 716 54 212 301 931 468 571 241360 1608 2245 1246 885 1300 1724 1023 1025 1055 1064 1270 1015 1528 873 810 1705 494 512 594 260 548 822 647 1758 225 147 438 74 224 89 261 283 45 248 313 465 145 371 381 84 595 402 551 106 271 227 525 398 435 293 596 308 372 61 309 106 170 379 812 442 74 383 241 666 155 551 211 402 409 326 115 51 54 121 308 134 299 127 79 611 99 263 65 65 237 386 72 440 535 294 331 503 406 622 241312 3199 3598 2055 1886 2372 3658 1970 1755 2834 1765 2648 2294 2761 1556 1298 3753 2111 1869 1966 414 1219 1195 996 2974 182 397 598 231 702 134 427 772 210 675 517 731 312 498 773 150 686 1194 912 259 1084 706 1014 719 924 613 1166 588 735 116 554 160 388 643 1233 1180 113 490 1118 122 436 985 596 487 743 659 142 78 74 188 429 259 654 129 148 822 166 458 111 67 402 530 168 694 643 519 689 673 588 1060 240055 193 491 415 336 248 257 199 155 223 230 338 579 77 702 438 396 161 259 861 3174 1087 1270 1118 1081 54 78 201 170 205 236 28 377 183 226 213 134 314 371 268 1423 862 158 1043 2643 135 412 268 180 500 295 194 514 973 414 454 501 455 538 840 414 676 252 293 1208 832 214 185 194 83 101 417 641 21 34 260 579 501 717 499 244 122 131 425 199 315 330 671 191 191 76 313 112 484 394 240027 10493 17958 296 7009 11726 14896 7748 6730 9467 8123 12523 8846 9716 12424 10692 19905 7913 5969 14757 3291 8399 9042 9853 19963 959 2606 4713 1632 5388 815 3142 5183 1593 4319 4456 5596 173 3698 5053 1003 6337 9043 6365 1111 8070 4293 6618 6448 7143 3864 8362 4250 4780 756 3841 1100 2756 1174 9223 7157 364 3553 8887 12370 3957 6463 3841 1215 4674 5854 1094 604 612 714 3021 1819 4730 557 429 6142 943 3443 602 507 3274 4018 906 6677 3785 3599 4122 446 4395 7113 239372 671 258 630 432 691 755 631 572 621 430 625 556 637 774 994 542 561 497 461 967 1114 781 664 730 244 184 440 73 254 457 342 625 395 476 725 704 485 637 532 790 891 377 295 1237 616 193 559 438 283 346 270 366 536 384 414 88 551 319 504 588 377 264 95 100 155 362 401 318 104 213 383 165 213 181 598 374 75 141 116 678 97 367 88 305 590 501 710 598 801 332 559 431 572 1112 239314 608 335 559 653 699 698 637 674 665 328 788 828 455 1016 989 597 832 774 1516 1449 1776 1785 960 1057 158 372 588 740 533 617 375 577 579 653 753 612 669 572 589 309 337 548 742 939 835 1299 820 685 852 703 911 901 1804 542 753 479 296 716 1662 976 804 494 736 765 1332 829 734 471 341 411 581 493 182 188 545 489 583 662 743 667 451 455 337 329 550 525 644 644 782 424 710 593 396 744 239311 695 894 841 798 825 969 824 719 758 538 886 848 840 976 1071 583 554 522 1569 1461 1500 1549 874 1112 201 489 717 609 608 554 464 946 731 743 800 794 657 740 784 837 1069 821 877 1326 775 1057 992 768 853 682 950 1006 1562 581 713 636 1129 826 1512 1151 866 762 971 723 1111 818 899 603 474 598 603 752 169 233 666 893 574 605 706 814 388 507 479 366 560 727 765 699 1045 454 708 706 888 928 239310 635 636 564 550 625 654 590 566 673 433 646 624 571 774 830 419 457 296 1317 1172 1295 1386 783 753 1718 612 545 620 515 455 817 719 575 634 595 649 690 563 711 736 738 674 761 1076 756 1464 787 670 818 619 929 815 1717 702 723 727 968 614 1541 1005 689 619 893 708 1423 804 718 492 486 407 500 583 655 688 496 861 749 667 845 722 436 453 367 312 553 604 573 659 894 373 713 676 648 567 239300 2602 2557 2246 2328 2612 2795 1421 2069 2475 1810 2900 2752 2271 3121 3298 1811 2003 1609 5685 5224 4988 6376 3133 4004 639 1876 2633 2593 2314 2100 1349 2850 2746 2765 2457 2962 2726 2586 2703 2881 3049 2240 2892 4867 3193 6167 3680 2222 3106 2431 3360 3380 7095 2013 2411 2958 3962 2833 4111 3773 3197 2334 3566 2574 5732 3289 2808 1974 1398 1780 2132 918 583 663 2621 3608 2650 4346 3287 2787 1466 1637 716 1309 2258 2311 2631 2779 3590 1493 3026 2572 3068 3219 237267 4257 4170 3944 4634 4570 4919 5292 3820 2227 3314 4812 5537 4184 6535 6002 2698 2818 2972 6863 10162 9779 7063 5091 5201 1041 3074 4315 4732 3790 3347 2723 3237 5217 4717 4628 5689 2598 4955 2155 6426 4640 3105 4433 6213 5521 2348 5076 4193 4786 4337 5778 6966 5041 3897 4393 4817 6304 4571 10525 6132 5931 2546 7046 3790 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5766 5681 7378 5642 7703 5265 14783 564 29594 20512 36711 15860 4937 549 1010 333 472 464 565 349 456 3952 433 651 358 385 1080 618 432 842 1430 589 3004 4976 42 75 676 364 115 104 664 92 141 43 81 1141 29 320 170 25 140 287 56 2713 284 721 966 95 242 642 4301 10947 152 4105 78 2525 9493 685 914 220 12403 184 285 5042 2669 111 433 16005 129 11557 2116 40 82 164 114 1112 7663 8454 60 4007 6626 1413 175 3931 5008 364 91 62 10247 95 1155 391 65 17 4087 4584 65 27 1270 8220 1949 47417 41732 241 9396 352 4592 5887 368 7309 19630 257 541 46 2489 161 118 283 4550 2104 2597 1111 1960 2621 1764 248 2281 1667 1059 1831 963 1665 2817 2811 1085 1002 1015 628 1709 1808 1324 1918 3202 290 482 1245 594 349 1010 544 1315 600 544 912 924 1047 730 664 740 2589 686 1940 1638 513 1543 2806 1395 1340 979 1922 1593 1914 886 1107 646 1306 1505 2124 2283 389 783 1498 676 1256 738 620 1014 875 833 1031 683 340 415 441 317 1378 555 305 1124 561 540 228 658 64 952 680 721 411 626 695 743 548 1382 3228 415 441 810 686 873 617 981 495 1083 438 893 146 592 1257 3163 640 1013 412 7282 8559 5512 8998 1687 1022 1253 3378 5303 8431 5082 2290 2444 6553 13863 6754 6730 5452 7392 2591 5376 6568 2315 4227 2271 9475 3581 5990 5316 3586 1247 6389 7845 5022 5628 477 3304 3109 15306 6250 2427 7581 6406 4470 4391 1014 14830 5355 8795 2229 1353 1459 3086 6042 911 265 4772 20607 3745 5488 7832 5907 5684 3660 3342 1740 3531 5533 5656 8354 7855 2841 4060 4550 4661 2430 3204 796 996 727 1165 816 2134 852 2142 789 844 859 807 1891 665 758 969 865 321 1028 576 1342 825 522 836 347 1170 336 203 313 116 2279 314 226 372 642 1001 491 1299 750 703 588 1784 2408 269 296 602 375 475 2144 1837 770 475 292 460 2740 144 1254 1524 1523 2317 1658 1359 1157 2967 1120 1051 1365 1048 708 1551 695 1282 1498 1662 111 88 338 127 178 68 133 108 60 119 188 162 41 126 133 166 102 767 216 309 3143 546 506 322 326 895 573 273 412 710 506 643 214 2421 490 967 424 1333 1731 536 549 2259 1982 765 2472 801 566 591 62 177 248 728 429 238 589 1136 2800 310 1190 1403 1293 779 3341 471 238 470 40 243 377 401 1146 108 153 301 183 1052 26 56 193 193 236 204 627 120 337 26 806 413 490 223 2175 261 189 30 542 65 47 47 23 31 145 112 326 148 89 338 187 99 244 168 425 86 51 17 74 2476 1320 1377 1714 1330 2066 1471 1797 1043 2572 471 2652 1775 1641 2179 2811 784 2662 2199 3688 1723 2045 5228 2253 2799 1164 1153 3462 1289 884 2107 1171 2865 2098 1453 2727 1079 4020 1557 3487 3315 3779 1764 958 6839 2508 681 4135 1796 2875 1735 1599 1999 729 2939 1207 1110 1860 1624 1580 2225 4889 3156 1816 454 510 3154 1214 2415 1673 751 1915 2528 247 456 2264 4088 468 178 1130 3825 539 2450 2596 1199 2854 3353 4169 3023 1750 2179 3179 847 2974 4175 1801 6765 7699 12376 8204 12023 15304 1895 2314 2173 3102 7545 2286 2564 762 2016 971 2494 2021 219 420 358 775 448 424 280 615 1133 450 538 1059 483 349 901 436 2536 6138 4913 2052 5659 750 1963 527 406 536 1427 464 1371 1937 918 834 257 151 455 1615 795 287 738 1050 336 343 3145 5066 384 322 338 2372 500 3658 191 341 395 167 42 726 286 85 194 203 129 111 119 362 1176 485 105 126 148 97 126 119 140 12 185 75 1789 2503 2039 493 2196 4057 3734 543 2234 2847 2362 3089 680 3188 2129 1781 1258 2541 244 542 501 648 251 348 1229 140 172 280 269 179 251 224 495 278 191 258 250 347 193 278 252 1733 595 594 280 156 484 822 468 262 214 421 577 381 211 340 204 457 609 497 605 259 352 375 436 253 347 356 329 381 591 233 241 1728 23 114 143 215 101 106 220 161 244 112 115 174 203 172 177 178 148 173 208 159 307 1725 8469 9294 5798 6195 7545 9572 7672 5465 8401 6998 7893 7666 6555 5272 10261 7121 8347 6144 10249 12351 13088 18301 7015 8460 1279 2608 3654 5287 4869 4699 3410 4260 5881 6846 6902 4388 2571 3118 4735 4343 4654 4479 3718 7566 6200 10253 4702 5298 7123 5027 5535 5890 12255 4004 3469 5580 9233 3885 10564 3933 3837 5380 8341 4747 13896 7101 7012 3987 3987 3982 4046 3461 1423 1521 4862 5866 2841 8526 7084 7739 2893 2619 3171 3176 3983 1499 3524 6671 6457 3764 4862 3940 5313 5648 1704 484 432 289 356 499 1725 819 519 209 240 787 275 362 618 1588 346 599 286 1589 1238 706 1019 407 682 246 1265 582 1292 974 512 595 501 392 313 302 204 558 359 324 463 718 766 498 531 465 1032 837 979 739 308 629 364 1110 241 337 336 621 391 1119 901 831 279 790 401 1723 466 801 616 297 270 523 1996 108 121 406 588 325 464 853 1566 369 222 236 171 636 216 486 777 587 300 487 929 1365 752 1700 695 747 452 749 381 914 607 542 590 560 523 694 430 696 887 474 1105 782 1103 1121 1137 1148 773 1127 789 329 626 596 558 792 344 574 568 628 566 652 561 582 718 787 765 545 858 873 811 1279 710 607 741 694 929 782 1610 390 644 269 803 520 1344 449 795 535 914 1066 1559 599 565 456 298 412 414 582 170 174 527 614 623 1047 698 786 387 431 341 306 527 195 534 647 801 398 657 656 539 772 1064 3892 2040 2227 3481 2883 4198 1121 2522 5000 1519 2664 2897 1853 4505 1752 961 4023 1069 2247 3012 4818 7455 1002 2066 598 521 1338 1301 1348 1201 1948 3199 1730 1868 2232 1279 1297 4815 534 1026 971 1824 1058 1969 4010 2066 1112 1756 1379 4464 2602 3937 4556 858 1997 1714 826 1346 1351 839 1320 892 2368 1229 2674 3642 2749 1301 920 1641 939 990 787 539 1079 1962 607 1789 1539 2539 520 1308 939 378 2006 748 1189 1257 1804 1539 1940 2631 2261 2672 892 655 796 648 410 1033 1943 488 685 633 1635 364 697 1109 832 891 595 1140 556 1097 873 1492 1681 1120 2925 234 277 1012 329 279 677 397 488 675 610 862 4886 395 932 637 1278 1807 1318 1067 1482 569 743 1296 501 1065 665 517 437 1065 233 463 413 1095 354 1834 1160 593 524 633 2374 767 1672 636 330 172 1439 514 563 150 193 753 480 1270 723 517 868 276 498 494 192 315 1269 422 668 755 251 797 646 598 834 889 10837 14145 54129 97272 22939 62124 89989 35380 38871 10159 19485 84125 3370 91156 22582 4939 33701 27104 65428 237730 45294 140179 106013 31805 18716 61210 92003 181905 24005 70049 17441 105165 191837 52265 55950 53954 224457 22124 29705 113429 155827 98 43599 277139 8338 306241 54167 6281 4976 11833 5498 54826 222229 100428 3849 62931 134548 40450 29794 84177 57400 18375 7408 13 120154 10587 54373 32310 24160 218 65681 87458 8612 1080 86764 207052 67918 326314 242654 39631 121923 49909 77678 92858 35629 122383 163892 25612 75408 3434 134118 27589 32680 46547 490 11970 15851 4394 9764 12300 8247 8846 8390 8310 6432 16725 11012 11940 12939 15284 6779 10041 11252 22281 20952 21762 31565 16379 20690 3626 6748 14150 5361 5777 8661 5397 14335 8298 9878 16711 11271 13464 11713 15902 12162 13810 14390 6899 21921 17954 11169 17527 8152 12555 11864 10089 14444 9765 9724 9541 8504 9707 10195 14757 16963 15173 12995 15460 4483 10294 18205 10871 10215 5671 4626 7570 8435 2347 2086 12345 14899 4395 13632 12575 19373 2927 10934 8468 4909 11983 12867 15504 17762 9437 10520 17527 5128 18069 17915 479 2373 1498 5527 6511 2914 3602 6877 3721 2842 1748 3568 5000 2215 6633 7746 481 10004 2796 5091 14605 11233 7857 7539 5929 10568 8180 3715 7547 1989 5178 347 4723 8769 4471 10630 16759 15135 5784 9920 17006 18262 3201 6149 13975 1504 10997 3348 2124 9285 7727 1370 2613 7910 16846 7702 3274 6375 2662 2510 8295 10593 5743 8628 506 6621 2522 3101 7739 10724 3799 14254 16783 8711 10276 3570 6922 2365 11900 9248 1501 5166 2122 5069 4295 1964 4095 5963 1416 2771 815 5159 1586 1464 2154 473 23138 34564 24561 25216 24787 58781 26477 21461 25611 20477 26307 29901 28113 838 13795 13909 15207 9334 2422 3225 3247 3300 3751 18262 5194 1303 361 170 493 297 1935 683 265 710 2114 5233 596 885 1920 618 3098 2375 2469 745 564 336 842 2055 3360 1356 956 686 256 757 3460 137 468 820 865 1879 326 2762 2344 224 491 1075 832 3502 7451 4974 507 511 140 9305 53 87 203 115 23 104 74 180 166 149 385 180 141 125 406 361 199 336 239 276 462 461 541 263 374 638 899 397 441 736 270 795 482 485 740 713 276 457 131 1103 589 788 875 723 621 176 354 635 483 871 377 447 985 973 629 518 617 455 403 454 522 808 781 645 300 1703 1062 839 1172 710 670 235 890 1030 380 664 392 738 854 840 974 353 508 1226 299 1146 988 911 350 304 614 263 292 63 254 169 414 319 292 259 332 351 285 193 220 277 265 167 432 394 383 513 383 320 360 307 4677 4178 3965 3780 3649 4400 2434 5698 2458 5070 2246 3012 3390 1485 8135 5491 6206 4437 3466 3609 6081 2324 5787 5739 42125 6917 137 590 64 402 5711 179 303 118 2174 3719 1234 1025 2421 651 1842 731 756 1665 571 143 3308 1849 13248 9578 696 2583 1729 29451 29585 939 1727 2073 336 8701 5572 6177 1170 157 255 2294 3679 8402 26052 22332 18517 27845 28096 29972 535 37 27 155 30 35 20 90 695 234 830 141 380 49 448 368 26 407 76 666 168 357 189 152 189 234 6611 144 176 208 534 808 228 299 2331 323 502 176 62 2394 537 1289 7537 683 2202 227 205 764 424 1183 52 197 139 200 1210 3543 1348 1615 954 705 297 1050 22135 1397 312 3179 1415 2933 1453 220 210 3096 237 1881 72 63 430 388 244 6703 341 258 183 1448 1066 2174 1058 824 852 76 1199 310 205 7 406 1264 1264 772 3725 912 1543 477 293 126 51 188 834 460 1129 3864 303 1355 1103 4210 359 137 13601 17737 15178 15239 21317 20307 21276 14934 10483 9921 20255 23579 15829 26450 21944 11960 11448 13092 36482 42490 33865 30511 21018 22765 3855 10902 21345 19184 14866 15621 9603 24137 19728 16580 17168 18571 15272 16404 8477 19938 23042 14947 18356 35008 21388 29035 24372 17543 20566 15989 10659 26798 27332 17338 15940 23042 28359 20724 38334 28827 26469 12060 28637 16673 39686 22624 18709 9825 7518 10835 13642 18392 2343 2873 14955 20559 17874 39981 29600 20416 11826 7598 12466 10009 13915 18119 21695 20430 16354 10169 13930 16183 19893 20826 134 388 348 528 412 247 4142 481 327 379 607 793 480 307 100 253 420 1228 270 339 295 179 612 281 420 442 130 243 183 199 69 84 77 159 185 388 73 990 106 132 22 358 60 112 92 840 773 1071 617 51 239 778 206 2354 131 46 663 268 166 876 61 193 79 335 62 629 249 437 252 68 61 291 213 35 296 348 293 53 234 48 66 87 56 173 75 20 66 293 67 73 58 239 113 282 81 98 7138 5059 3533 5294 3147 5228 3876 5263 2877 6305 4541 3914 3403 3252 7251 7472 5310 4344 6941 7007 3103 5119 3149 4530 5718 9729 9346 12003 12192 15212 6628 9323 3763 11053 10538 10190 15089 13654 8954 7282 12741 11205 15238 19602 16076 37330 22548 16601 9996 17214 12138 22241 22124 17424 24660 11947 16929 5823 34674 8441 9055 10913 8418 11415 16291 15720 18379 14055 20076 13849 13152 11345 2156 2998 10700 10550 10605 9281 11046 10562 7191 9229 11292 9064 15917 11710 24291 5060 13579 6538 14586 9208 18771 14564 54 31457 32178 20995 18439 24458 29605 26004 18900 24082 22982 22497 28336 26890 23928 43457 37338 41211 32100 17451 12273 19160 15212 21133 33812 2224 1472 3252 2147 3487 3069 1198 3154 2911 2496 6879 7998 4956 3621 5178 9188 14525 9145 9069 10636 3915 5419 7385 3952 3162 2793 4015 4775 4259 4874 4610 1615 7902 6549 10235 14396 2934 4843 3323 10136 6400 7062 8409 5415 9380 8157 5440 7734 72 103 1257 1399 3853 2091 804 2423 1882 2238 3525 4975 2311 3643 3460 1314 2636 3215 3639 2350 3401 3035 47 1196 1377 1282 1496 1723 1449 1328 1202 1344 1217 1762 1723 1674 1860 2128 921 1073 1062 3338 3027 3452 3538 1555 1999 395 959 1489 1262 1410 1029 716 1627 1321 1682 1492 1490 1465 1436 1669 1983 1454 1107 1116 2060 2599 3824 2044 1669 1761 1602 1881 2370 4631 1530 1639 1510 2352 1676 3321 1563 1793 1532 2315 1316 2746 2556 2581 1175 795 999 919 1462 299 342 1321 1802 1245 2586 1977 1713 848 1010 882 731 1046 975 1354 1571 1334 935 1652 1102 1614 1688 39 2040 2165 2390 2561 2831 2863 2759 1881 2559 960 2428 2629 1337 3277 3273 1907 2052 1673 3891 5002 5401 6282 2799 3728 644 1561 1040 2526 2393 684 1288 2996 1147 2690 2672 2654 2157 2750 2832 3200 2016 2883 1884 2928 2213 4459 2616 2252 2714 2271 3427 3107 6765 1213 2191 2725 3824 1882 5938 2033 3303 2056 3445 2509 4016 2581 1663 1662 1349 1516 387 2176 514 286 2569 2040 1396 5007 3588 2794 1389 2376 1648 1375 777 1991 2321 2995 3636 1544 3103 2233 2425 2824 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG PubChem ret.index quant mz valine C00183 6287 313502 144 uridine C00299 6029 861508 217 urea C00086 1176 328888 189 uracil C00106 1174 385816 241 UDP-N-acetylglucosamine C00043 445675 623789 226 UDP-glucuronic acid C00167 17473 585473 217 tyrosine C00082 6057 671252 218 tryptophan C00078 6305 780482 202 threonine C00188 6288 408777 218 threonic acid C01620 5460407 497572 292 taurine C00245 1123 556690 326 sulfuric acid C00059 1118 282411 227 sucrose C00089 5988 912704 271 succinic acid C00042 1110 370608 247 stearic acid C01530 5281 787622 117 squalene C00751 638072 976237 95 sorbitol C00794 5780 667922 217 serine C00065 5951 395020 218 ribose C00121 5779 553135 217 ribitol C00474 827 575497 217 pyrophosphate C00013 1023 327517 110 putrescine C00138 1045 588872 174 pseudo uridine C02067 15047 813899 217 propane-1,3-diol NIST C02457 10442 214380 177 proline C00148 145742 364523 142 phosphoethanolamine C00346 1015 603912 299 phosphate C00009 1004 345365 314 phenylalanine C00079 6140 537804 218 pentadecanoic acid C16537 13849 674647 117 pelargonic acid C01601 8158 399229 117 parabanic acid NIST C00802 67126 464991 100 pantothenic acid C12276 6613 690887 291 palmitoleic acid C08362 445638 704511 311 palmitic acid C00249 985 713809 313 oxoproline C01879 7405 485935 156 oxalic acid C00209 971 260513 190 ornithine C00077 88747248 619196 142 oleic acid C00712 445639 779120 339 octadecanol 8221 755409 327 noradrenaline C00547 439260 754841 174 nicotinamide C00153 936 469827 179 N-acetylaspartic acid C01042 65065 548028 158 myristic acid C06424 11005 634414 285 myo-inositol C00137 892 730022 305 methionine 484514 176 methanolphosphate 13130 289520 241 mannitol C00392 6251 663215 319 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 leucine C00123 6106 345845 158 lauric acid C02679 3893 547906 117 lactulose C07064 11333 929908 204 lactic acid C01432 612 217657 191 keto-hexonic acid 50 645885 349 isothreonic acid C00639 151152 489385 292 isoleucine C00407 6306 359251 158 inositol-4-monophosphate C03546 440043 845976 315 inosine 5'-monophosphate C00130 8582 1016811 169 inosine C00294 6021 897184 230 indole-3-propionic acid 779808 202 hypoxanthine C00262 790 619128 265 hydroxylamine C00192 787 250536 146 hydroxycarbamate NIST 16639161 325948 278 hexose-6-phosphate C02965 208 806282 387 hexitol C00392 453 704741 217 hexadecane 11006 525964 85 heptadecanoic acid 10465 751309 117 guanosine C00387 6802 954962 324 guanine C00242 764 744307 352 glycine C00037 750 368707 248 glycerol-alpha-phosphate C03189 754 593299 357 glycerol C00116 753 344466 205 glyceric acid C00258 439194 377495 189 glutathione C00051 124886 761296 213 glutamine C00064 5961 492607 155 glutamic acid C00025 33032 527086 246 glucose-6-phosphate C00092 5958 818275 387 glucose-1-phosphate C00103 65533 594647 217 glucose C00221 64689 657941 319 gluconic acid lactone C00198 7027 645815 220 gluconic acid C00800 6857417 693148 333 galactitol C01507 5460044 669079 319 fumaric acid C00122 444972 390775 245 fructose-6-phosphate C05345 440641 804279 315 fructose C02336 439709 639442 307 ethanolamine C00189 700 344654 174 erythritol C00503 222285 471922 217 docosahexaenoic acid C06429 445580 902819 91 dihydrocholesterol C12978 66066 1082070 215 dehydroascorbic acid C05422 440667 632888 173 cytidine-5-monophosphate C00055 6131 700635 243 cysteine C00097 5862 500158 220 creatinine C00791 588 502599 115 citrulline C00327 9750 621404 157 citric acid C00158 311 617342 273 cholesterol C00187 5997 1078536 129 beta-glycerolphosphate C02979 2526 574470 243 beta-alanine C00099 239 435564 248 benzoic acid C00180 243 339067 179 aspartic acid C00049 5960 480387 232 asparagine C00152 6267 553078 188 arachidonic acid C00219 444899 837115 91 arachidic acid C06425 10467 856421 117 aminomalonate C00872 100714 455754 218 alpha-ketoglutarate C00026 51 507392 198 alpha-aminoadipic acid C00956 92136 571057 260 alanine C00041 5950 243971 116 adenosine-5-monophosphate C00020 6083 1041375 315 adenosine C00212 60961 918039 236 4-hydroxybutyric acid C00989 10413 325027 233 3-phosphoglycerate C00597 724 610734 227 3-hydroxybutyric acid C01089 92135 278829 191 3-aminoisobutyric acid C05145 64956 455267 248 2-monoolein 5319879 941794 129 2-hydroxyglutaric acid C02630 43 506306 247 2-aminobutyric acid C02721 6657 288133 130 2,5-dihydroxypyrazine NIST 23368901 397526 241 1-monostearin D01947 24699 959214 203 1-monopalmitin C01885 14900 901749 129 1-monoolein 5283468 952623 129 1,2-anhydro-myo-inositol NIST 119054 651472 318 317146 602297 144 317145 545059 144 316396 221650 154 253055 417106 140 250509 249237 101 250508 245379 214 241360 485372 252 241312 443265 200 240055 317771 151 240027 452675 200 239372 546176 174 239314 391505 144 239311 600919 174 239310 410883 144 239300 445796 110 237267 221373 154 236822 390242 174 236816 453285 200 224117 913299 217 219478 223100 103 215929 405100 228 210658 423702 85 210272 700671 220 210269 212248 123 209689 216906 134 209688 474022 98 209687 651164 101 209686 403356 288 209685 446461 228 209671 339954 179 209178 591977 140 209177 418351 174 209176 340420 110 209175 366626 256 208646 353266 85 204876 563659 127 204741 463656 140 203819 324742 100 196901 295624 99 189322 328060 154 183433 328618 154 172624 373389 199 171242 344040 174 170319 843826 259 169610 846482 179 168885 284184 86 161878 361182 341 161875 386583 217 161843 674080 129 131101 680261 217 130717 502102 116 130478 381606 214 126423 511515 110 125664 416269 171 124870 739685 211 120526 294844 99 119066 740885 117 119023 873486 103 107077 473521 98 106936 238992 244 106498 284880 147 104922 729954 142 104599 597386 266 103886 228732 165 103870 889000 387 103102 373630 117 102662 222719 154 102604 759332 225 101299 214650 177 99877 400039 255 99867 526414 198 97204 817738 113 91421 280725 86 87877 330723 110 87769 578572 186 84922 974825 169 84682 508958 268 84383 819968 125 84216 440672 212 64546 699999 204 62304 691217 217 45378 281781 140 42928 775244 235 42913 812736 125 42481 803264 165 42446 283709 216 42424 453012 252 42007 783777 188 42003 714710 179 41880 470944 174 34089 604262 117 31563 856175 285 31408 424066 85 31223 525092 188 26868 379514 228 26062 908791 230 22863 292339 88 19901 633968 143 18485 991205 169 14736 693311 159 13146 761091 357 7490 466348 160 7444 305566 143 6646 584590 205 6353 448187 174 6104 241903 244 6066 221458 259 5990 301233 188 5483 414447 140 5471 250377 89 5242 370406 113 4976 264730 198 4550 447676 350 3228 295060 184 3204 362716 212 3143 459926 155 2476 292320 145 1801 626468 128 1789 335453 144 1725 627764 120 1704 505341 223 1700 478613 159 1064 594945 117 892 478262 155 889 473671 180 490 336870 157 479 472741 98 473 589773 193 462 341008 259 307 637461 174 168 878989 122 137 246162 204 134 974612 144 98 1247478 311 54 773271 211 47 354110 85 39 397287 97 METABOLITES_END #END