#METABOLOMICS WORKBENCH vtran6_20230512_080433 DATATRACK_ID:4022 STUDY_ID:ST002721 ANALYSIS_ID:AN004412 VERSION 1 CREATED_ON 07-31-2023 #PROJECT PR:PROJECT_TITLE Repeated Exposure to Wood Smoke Alters Pulmonary Gene and Metabolic Profiles PR:PROJECT_SUMMARY This project aims to evaluate the association of eucalyptus wood smoke exposure PR:PROJECT_SUMMARY with perturbations to lung metabolism in a pre-clinical rat model. This PR:PROJECT_SUMMARY cross-sectional study of male Long-Evans rats were exposed whole body to PR:PROJECT_SUMMARY eucalyptus smoke for 4 consecutive days on week 1, followed by a 3-day break, PR:PROJECT_SUMMARY and 3 subsequent days of smoke exposure on week 2. The smoke exposures were set PR:PROJECT_SUMMARY to a target CO of 10ppm for the low smoke group and 20ppm for the high smoke PR:PROJECT_SUMMARY group. Animal were sacrificed and lungs were extracted for metabolomics PR:PROJECT_SUMMARY analysis. Exposures to eucalyptus smoke and biological perturbations to lung PR:PROJECT_SUMMARY metabolism will be associated with known metabolic dysregulation associated with PR:PROJECT_SUMMARY smoke exposures. PR:INSTITUTE Emory University PR:DEPARTMENT School of Medicine PR:LABORATORY Clinical Biomarkers Laboratory PR:LAST_NAME Tran PR:FIRST_NAME ViLinh PR:ADDRESS 615 Michael St, Suite 225, Atlanta, GA 30322, USA PR:EMAIL vtran6@emory.edu PR:PHONE 404-727-5091 PR:DOI http://dx.doi.org/10.21228/M8NB07 PR:CONTRIBUTORS Matthew R. Smith, PdD, Collette M. Miller, PhD, Kymberly M. Gowdy, PhD, Dean P. PR:CONTRIBUTORS Jones, PhD #STUDY ST:STUDY_TITLE Repeated Exposure to Wood Smoke Alters Pulmonary Gene and Metabolic Profiles ST:STUDY_SUMMARY This project aims to evaluate the association of eucalyptus wood smoke exposure ST:STUDY_SUMMARY with perturbations to lung metabolism in a pre-clinical rat model. This ST:STUDY_SUMMARY cross-sectional study of male Long-Evans rats were exposed whole body to ST:STUDY_SUMMARY eucalyptus smoke for 4 consecutive days on week 1, followed by a 3-day break, ST:STUDY_SUMMARY and 3 subsequent days of smoke exposure on week 2. The smoke exposures were set ST:STUDY_SUMMARY to a target CO of 10ppm for the low smoke group and 20ppm for the high smoke ST:STUDY_SUMMARY group. Animal were sacrificed and lungs were extracted for metabolomics ST:STUDY_SUMMARY analysis. Exposures to eucalyptus smoke and biological perturbations to lung ST:STUDY_SUMMARY metabolism will be associated with known metabolic dysregulation associated with ST:STUDY_SUMMARY smoke exposures. ST:INSTITUTE Emory University ST:DEPARTMENT School of Medicine ST:LABORATORY Clinical Biomarkers Laboratory ST:LAST_NAME Tran ST:FIRST_NAME ViLinh ST:ADDRESS 615 Michael St, Suite 225, Atlanta, GA 30322, USA ST:EMAIL vtran6@emory.edu ST:PHONE 4047275091 ST:SUBMIT_DATE 2023-05-12 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Rattus norvegicus SU:TAXONOMY_ID 10116 SU:AGE_OR_AGE_RANGE 12 weeks SU:GENDER Male #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - 41_1 Class:15 Sample_Data:Sample type=Lung Tissue; Sample matrix=Lung Tissue; Date analyzed=1/14/21; RAW_FILE_NAME=VT_210113_M63_049 VT_210113_M63_051 VT_210113_M63_053 SUBJECT_SAMPLE_FACTORS - 42_1 Class:15 Sample_Data:Sample type=Lung Tissue; Sample matrix=Lung Tissue; Date analyzed=1/14/21; RAW_FILE_NAME=VT_210113_M63_031 VT_210113_M63_033 VT_210113_M63_035 SUBJECT_SAMPLE_FACTORS - 43_1 Class:15 Sample_Data:Sample type=Lung Tissue; Sample matrix=Lung Tissue; Date analyzed=1/14/21; RAW_FILE_NAME=VT_210113_M63_079 VT_210113_M63_081 VT_210113_M63_083 SUBJECT_SAMPLE_FACTORS - 44_1 Class:15 Sample_Data:Sample type=Lung Tissue; Sample matrix=Lung Tissue; Date analyzed=1/14/21; RAW_FILE_NAME=VT_210113_M63_115 VT_210113_M63_117 VT_210113_M63_119 SUBJECT_SAMPLE_FACTORS - 45_1 Class:15 Sample_Data:Sample type=Lung Tissue; Sample matrix=Lung Tissue; Date analyzed=1/14/21; RAW_FILE_NAME=VT_210113_M63_067 VT_210113_M63_069 VT_210113_M63_071 SUBJECT_SAMPLE_FACTORS - 46_1 Class:15 Sample_Data:Sample type=Lung Tissue; Sample matrix=Lung Tissue; Date analyzed=1/14/21; RAW_FILE_NAME=VT_210113_M63_085 VT_210113_M63_087 VT_210113_M63_089 SUBJECT_SAMPLE_FACTORS - 47_1 Class:15 Sample_Data:Sample type=Lung Tissue; Sample matrix=Lung Tissue; Date analyzed=1/14/21; RAW_FILE_NAME=VT_210113_M63_025 VT_210113_M63_027 VT_210113_M63_029 SUBJECT_SAMPLE_FACTORS - 48_1 Class:15 Sample_Data:Sample type=Lung Tissue; Sample matrix=Lung Tissue; Date analyzed=1/14/21; RAW_FILE_NAME=VT_210113_M63_127 VT_210113_M63_129 VT_210113_M63_131 SUBJECT_SAMPLE_FACTORS - 25_1 Class:7.5 Sample_Data:Sample type=Lung Tissue; Sample matrix=Lung Tissue; Date analyzed=1/14/21; RAW_FILE_NAME=VT_210113_M63_091 VT_210113_M63_093 VT_210113_M63_095 SUBJECT_SAMPLE_FACTORS - 26_1 Class:7.5 Sample_Data:Sample type=Lung Tissue; Sample matrix=Lung Tissue; Date analyzed=1/14/21; RAW_FILE_NAME=VT_210113_M63_097 VT_210113_M63_099 VT_210113_M63_101 SUBJECT_SAMPLE_FACTORS - 27_1 Class:7.5 Sample_Data:Sample type=Lung Tissue; Sample matrix=Lung Tissue; Date analyzed=1/14/21; RAW_FILE_NAME=VT_210113_M63_163 VT_210113_M63_165 VT_210113_M63_167 SUBJECT_SAMPLE_FACTORS - 28_1 Class:7.5 Sample_Data:Sample type=Lung Tissue; Sample matrix=Lung Tissue; Date analyzed=1/14/21; RAW_FILE_NAME=VT_210113_M63_133 VT_210113_M63_135 VT_210113_M63_137 SUBJECT_SAMPLE_FACTORS - 29_1 Class:7.5 Sample_Data:Sample type=Lung Tissue; Sample matrix=Lung Tissue; Date analyzed=1/14/21; RAW_FILE_NAME=VT_210113_M63_037 VT_210113_M63_039 VT_210113_M63_041 SUBJECT_SAMPLE_FACTORS - 30_1 Class:7.5 Sample_Data:Sample type=Lung Tissue; Sample matrix=Lung Tissue; Date analyzed=1/14/21; RAW_FILE_NAME=VT_210113_M63_043 VT_210113_M63_045 VT_210113_M63_047 SUBJECT_SAMPLE_FACTORS - 31_1 Class:7.5 Sample_Data:Sample type=Lung Tissue; Sample matrix=Lung Tissue; Date analyzed=1/14/21; RAW_FILE_NAME=VT_210113_M63_019 VT_210113_M63_021 VT_210113_M63_023 SUBJECT_SAMPLE_FACTORS - 32_1 Class:7.5 Sample_Data:Sample type=Lung Tissue; Sample matrix=Lung Tissue; Date analyzed=1/14/21; RAW_FILE_NAME=VT_210113_M63_103 VT_210113_M63_105 VT_210113_M63_107 SUBJECT_SAMPLE_FACTORS - 10_1 Class:Air Sample_Data:Sample type=Lung Tissue; Sample matrix=Lung Tissue; Date analyzed=1/14/21; RAW_FILE_NAME=VT_210113_M63_109 VT_210113_M63_111 VT_210113_M63_113 SUBJECT_SAMPLE_FACTORS - 11_1 Class:Air Sample_Data:Sample type=Lung Tissue; Sample matrix=Lung Tissue; Date analyzed=1/14/21; RAW_FILE_NAME=VT_210113_M63_169 VT_210113_M63_171 VT_210113_M63_173 SUBJECT_SAMPLE_FACTORS - 12_1 Class:Air Sample_Data:Sample type=Lung Tissue; Sample matrix=Lung Tissue; Date analyzed=1/14/21; RAW_FILE_NAME=VT_210113_M63_061 VT_210113_M63_063 VT_210113_M63_065 SUBJECT_SAMPLE_FACTORS - 13_1 Class:Air Sample_Data:Sample type=Lung Tissue; Sample matrix=Lung Tissue; Date analyzed=1/14/21; RAW_FILE_NAME=VT_210113_M63_073 VT_210113_M63_075 VT_210113_M63_077 SUBJECT_SAMPLE_FACTORS - 14_1 Class:Air Sample_Data:Sample type=Lung Tissue; Sample matrix=Lung Tissue; Date analyzed=1/14/21; RAW_FILE_NAME=VT_210113_M63_151 VT_210113_M63_153 VT_210113_M63_155 SUBJECT_SAMPLE_FACTORS - 15_1 Class:Air Sample_Data:Sample type=Lung Tissue; Sample matrix=Lung Tissue; Date analyzed=1/14/21; RAW_FILE_NAME=VT_210113_M63_055 VT_210113_M63_057 VT_210113_M63_059 SUBJECT_SAMPLE_FACTORS - 16_1 Class:Air Sample_Data:Sample type=Lung Tissue; Sample matrix=Lung Tissue; Date analyzed=1/14/21; RAW_FILE_NAME=VT_210113_M63_121 VT_210113_M63_123 VT_210113_M63_125 SUBJECT_SAMPLE_FACTORS - 9_1 Class:Air Sample_Data:Sample type=Lung Tissue; Sample matrix=Lung Tissue; Date analyzed=1/14/21; RAW_FILE_NAME=VT_210113_M63_157 VT_210113_M63_159 VT_210113_M63_161 SUBJECT_SAMPLE_FACTORS - nist1_1 Class:NA Sample_Data:Sample type=Quality Control; Sample matrix=plasma; Date analyzed=1/14/21; RAW_FILE_NAME=VT_210113_M63_001 VT_210113_M63_003 VT_210113_M63_005 SUBJECT_SAMPLE_FACTORS - nist2_1 Class:NA Sample_Data:Sample type=Quality Control; Sample matrix=plasma; Date analyzed=1/14/21; RAW_FILE_NAME=VT_210113_M63_283 VT_210113_M63_285 VT_210113_M63_287 SUBJECT_SAMPLE_FACTORS - q3June2014_1a_1 Class:NA Sample_Data:Sample type=Quality Control; Sample matrix=plasma; Date analyzed=1/14/21; RAW_FILE_NAME=VT_210113_M63_007 VT_210113_M63_009 VT_210113_M63_011 SUBJECT_SAMPLE_FACTORS - q3June2014_1b_1 Class:NA Sample_Data:Sample type=Quality Control; Sample matrix=plasma; Date analyzed=1/14/21; RAW_FILE_NAME=VT_210113_M63_013 VT_210113_M63_015 VT_210113_M63_017 SUBJECT_SAMPLE_FACTORS - q3June2014_1c_1 Class:NA Sample_Data:Sample type=Quality Control; Sample matrix=plasma; Date analyzed=1/14/21; RAW_FILE_NAME=VT_210113_M63_139 VT_210113_M63_141 VT_210113_M63_143 SUBJECT_SAMPLE_FACTORS - q3June2014_1d_1 Class:NA Sample_Data:Sample type=Quality Control; Sample matrix=plasma; Date analyzed=1/14/21; RAW_FILE_NAME=VT_210113_M63_145 VT_210113_M63_147 VT_210113_M63_149 SUBJECT_SAMPLE_FACTORS - q3June2014_1e_1 Class:NA Sample_Data:Sample type=Quality Control; Sample matrix=plasma; Date analyzed=1/14/21; RAW_FILE_NAME=VT_210113_M63_271 VT_210113_M63_273 VT_210113_M63_275 SUBJECT_SAMPLE_FACTORS - q3June2014_1f_1 Class:NA Sample_Data:Sample type=Quality Control; Sample matrix=plasma; Date analyzed=1/14/21; RAW_FILE_NAME=VT_210113_M63_277 VT_210113_M63_279 VT_210113_M63_281 #COLLECTION CO:COLLECTION_SUMMARY The intact left lung was removed, and a longitudinal section was made to produce CO:COLLECTION_SUMMARY tissue samples for downstream metabolomic assessments. Lung section were frozen CO:COLLECTION_SUMMARY in liquid nitrogen and stored at -80°C until use. The samples were shipped on CO:COLLECTION_SUMMARY dry ice from the clinical centers to the Clinical Biomarkers Laboratory at Emory CO:COLLECTION_SUMMARY University. CO:SAMPLE_TYPE Lung CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Samples were received frozen in aliquots of lung tissue. Prior to analysis, TR:TREATMENT_SUMMARY samples were thawed and prepared for HRM analysis using the standard protocols TR:TREATMENT_SUMMARY described in the Sample Preparation section. Eucalyptus was selected as the TR:TREATMENT_SUMMARY biomass of interest due to its prevalence and likeness of chaparral ecosystems TR:TREATMENT_SUMMARY present in Southern California and Australia, areas that have experienced TR:TREATMENT_SUMMARY growing severity of wildland fires in recent years. To mimic the deployment of TR:TREATMENT_SUMMARY common fire line shifts, rats were exposed to whole-body eucalyptus smoke over TR:TREATMENT_SUMMARY the course of two weeks. Exposure occurred for 4 consecutive days on week 1, TR:TREATMENT_SUMMARY followed by a 3-day break, and 3 subsequent days of smoke exposure on week 2. An TR:TREATMENT_SUMMARY n = 24 rats were randomized by weight into three groups based on body weight (n TR:TREATMENT_SUMMARY = 8 / group): filtered air, low smoke, and high smoke concentrations. The smoke TR:TREATMENT_SUMMARY exposures were set to a target CO of 10 ppm for the low smoke group and 20 ppm TR:TREATMENT_SUMMARY for the high smoke group. These concentrations bracket the National Wildfire TR:TREATMENT_SUMMARY Coordinating Group’s recommended exposure limit of 15 ppm, which is lower than TR:TREATMENT_SUMMARY the 35 ppm limit set by the National Institute for Occupational Safety and TR:TREATMENT_SUMMARY Health. Further, these concentrations were selected to avoid respiratory TR:TREATMENT_SUMMARY suppression and the potential for anti-inflammatory signaling from high TR:TREATMENT_SUMMARY concentrations of CO in the rodent. Eucalyptus smoke was generated in a TR:TREATMENT_SUMMARY quartz-tube furnace system set to a smoldering condition (~ 500°C) with a TR:TREATMENT_SUMMARY primary air flow at ~ 2 L/min. Additional details on the design of the tube TR:TREATMENT_SUMMARY furnace system can be found in Kim, et al. Generated smoke was diluted using a TR:TREATMENT_SUMMARY secondary air flow to maintain our target CO concentrations and was subsequently TR:TREATMENT_SUMMARY delivered to a whole-body inhalation chamber. CO and CO2 were continuously TR:TREATMENT_SUMMARY monitored using a nondispersive infrared analyzer (602 CO/CO2; CAI, Inc.) and TR:TREATMENT_SUMMARY nitrogen oxides were monitored using a chemiluminescent analyzer (42i TR:TREATMENT_SUMMARY NO/NO2/NOx; ThermoScientific). Environmental conditions in the chambers were TR:TREATMENT_SUMMARY measured in real-time using Dasylab Software (v.13.0; National Instruments). TR:TREATMENT_SUMMARY Particle size distribution within the exposure chamber was measured for 5 TR:TREATMENT_SUMMARY minutes at the mid-point of the exposure using an electrical low-pressure TR:TREATMENT_SUMMARY impactor (ELPI model 97-2E; Dekati Ltd.) and analyzed for surface area-weighted TR:TREATMENT_SUMMARY distributions (ELPIvi v.3.0; Dekati Ltd.). Final PM concentrations following TR:TREATMENT_SUMMARY each exposure was determined by gravimetrically weighing a glass-fiber filtered TR:TREATMENT_SUMMARY placed in the exhaust line of the quartz-tube furnace system before and after TR:TREATMENT_SUMMARY the combustion. Due to staffing limitations, VOCs were not able to be TR:TREATMENT_SUMMARY characterized for the specific exposures within this study. However, the TR:TREATMENT_SUMMARY chemicals found in eucalyptus smoke and concentration ranges generated in our TR:TREATMENT_SUMMARY tube furnace system can be found in Kim, et al. (36) and Kim, et al. TR:TREATMENT_SUMMARY Attributable to the length of the quartz tube used in our system, each daily TR:TREATMENT_SUMMARY exposure was limited to 1 hour. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Samples were prepared for metabolomics analysis using established SP:SAMPLEPREP_SUMMARY methods(Johnson et al. (2010). Analyst; Go et al. (2015). Tox Sci). Prior to SP:SAMPLEPREP_SUMMARY analysis, lung samples were removed from storage at -80 degrees C and thawed on SP:SAMPLEPREP_SUMMARY ice. The 20-30mg of each lung tissue samples was then mixed with ice cold LC-MS SP:SAMPLEPREP_SUMMARY grade acetonitrile: water mixture (Sigma-Aldrich; 2:1 ration; 15uL per mg SP:SAMPLEPREP_SUMMARY tissue) which contains 2.5uL per 100uL of internal standard solution with eight SP:SAMPLEPREP_SUMMARY stable isotopic chemicals selected to cover a range of chemical properties. SP:SAMPLEPREP_SUMMARY Samples are then sonicated on ice to ensure metabolite extraction as previously SP:SAMPLEPREP_SUMMARY described (Chandler et al (2016) AJ Physiology; Hu et al. (2019) AJ Pathology). SP:SAMPLEPREP_SUMMARY Following sonication, tissue lysates are then equilibrated for 30 mins on ice, SP:SAMPLEPREP_SUMMARY upon which precipitated proteins are removed by centrifuge (16.1xg at 4C for 10 SP:SAMPLEPREP_SUMMARY mins). The resulting supernatant containing metabolite extract (100uL) is SP:SAMPLEPREP_SUMMARY removed, added to a low volume autosampler vial and maintained at 4C until SP:SAMPLEPREP_SUMMARY analysis (<22h). SP:SAMPLEPREP_PROTOCOL_FILENAME EmoryUniversity_HRM_SamplePreparation_tissue_062016_v1.pdf SP:PROCESSING_STORAGE_CONDITIONS -80℃ SP:EXTRACT_STORAGE -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY The C18 column is operated parallel to the HILIC column for simultaneous CH:CHROMATOGRAPHY_SUMMARY analytical separation and column flushing through the use of a dual head HPLC CH:CHROMATOGRAPHY_SUMMARY pump equipped with 10-port and 6- port switching valves. During operation of the CH:CHROMATOGRAPHY_SUMMARY C18 method, the MS is operated in negative ion mode and 10 μL of sample CH:CHROMATOGRAPHY_SUMMARY is injected onto the C18 column while the HILIC column is flushing with wash CH:CHROMATOGRAPHY_SUMMARY solution. Flow rate is maintained at 0.4 mL/min until 1.5 min, increased to CH:CHROMATOGRAPHY_SUMMARY 0.5mL/min at 2 min and held for 3 min. Solvent A is 100% LC-MS grade water, CH:CHROMATOGRAPHY_SUMMARY solvent B is 100% LC-MS grade acetonitrile and solvent C is 10mM ammonium CH:CHROMATOGRAPHY_SUMMARY acetate in LC-MS grade water. Initial mobile phase conditions are 60% A, 35% B, CH:CHROMATOGRAPHY_SUMMARY 5% C hold for 0.5 min, with linear gradient to 0% A, 95% B, 5% C at 1.5 min, CH:CHROMATOGRAPHY_SUMMARY hold for 3.5 min, resulting in a total analytical run time of 5 min. During the CH:CHROMATOGRAPHY_SUMMARY flushing phase (HILIC analytical separation), the C18 column is equilibrated CH:CHROMATOGRAPHY_SUMMARY with a wash solution of 0% A, 95% B, 5% C until 2.5 min, followed by an CH:CHROMATOGRAPHY_SUMMARY equilibration solution of 60% A, 35% B, 5% C for 2.5 min. CH:METHODS_FILENAME EmoryUniversity_HRM-QEHF_chromatography_5min_092017_v1.pdf CH:CHROMATOGRAPHY_COMMENTS Triplicate injections for each chromatography mode CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME Thermo Higgins C18 (50 x 2.1mm,3um) CH:COLUMN_TEMPERATURE 60 CH:FLOW_GRADIENT A= water, B= acetontrile, C= 10mM ammonium acetate in water; 60% A, 35% B, 5% C CH:FLOW_GRADIENT hold for 0.5 min, linear gradient to 0% A, 95% B, 5% C at 1.5 min, hold for 3 CH:FLOW_GRADIENT min CH:FLOW_RATE 0.4 mL/min for 1.5 min; linear increase to 0.5 mL/min at 2 min held for 3 min CH:SOLVENT_A 100% water CH:SOLVENT_B 100% acetonitrile CH:CHROMATOGRAPHY_TYPE Reversed phase CH:SOLVENT_C 100% water; 10mM ammonium acetate #ANALYSIS AN:LABORATORY_NAME Clinical Biomarkers Laboratory AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE EmoryUniversity_HRM_DataAnalysis-MS_092017_v1.pdf AN:ACQUISITION_DATE 1/14/21 AN:SOFTWARE_VERSION Xcalibur 3.0.63 AN:OPERATOR_NAME ViLinh Tran AN:DETECTOR_TYPE Orbitrap AN:DATA_FORMAT Profile #MS MS:INSTRUMENT_NAME Thermo Q Exactive HF hybrid Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:MS_COMMENTS Xcalibur 3.0.63 MS:ION_MODE NEGATIVE MS:CAPILLARY_TEMPERATURE 250C MS:COLLISION_GAS N2 MS:DRY_GAS_FLOW 45 MS:DRY_GAS_TEMP 150C MS:MASS_ACCURACY < 3ppm MS:SPRAY_VOLTAGE -4000 MS:ACTIVATION_PARAMETER 5.00E+05 MS:ACTIVATION_TIME 118ms MS:INTERFACE_VOLTAGE S-Lens RF level= 55 MS:MS_RESULTS_FILE ST002721_AN004412_Results.txt UNITS:peak area Has m/z:Yes Has RT:Yes RT units:Seconds #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples 41_1 42_1 43_1 44_1 45_1 46_1 47_1 48_1 25_1 26_1 27_1 28_1 29_1 30_1 31_1 32_1 10_1 11_1 12_1 13_1 14_1 15_1 16_1 9_1 nist1_1 nist2_1 q3June2014_1a_1 q3June2014_1b_1 q3June2014_1c_1 q3June2014_1d_1 q3June2014_1e_1 q3June2014_1f_1 Factors Class:15 Class:15 Class:15 Class:15 Class:15 Class:15 Class:15 Class:15 Class:7.5 Class:7.5 Class:7.5 Class:7.5 Class:7.5 Class:7.5 Class:7.5 Class:7.5 Class:Air Class:Air Class:Air Class:Air Class:Air Class:Air Class:Air Class:Air Class:NA Class:NA Class:NA Class:NA Class:NA Class:NA Class:NA Class:NA 12-Hydroxydodecanoic acid 3178201.0000 5476707.0000 5278934.0000 5644859.0000 1947997.0000 1956903.0000 2079066.0000 10814036.0000 2550691.0000 1873037.0000 1908765.0000 10812337.0000 1983868.0000 1646005.0000 1827982.0000 2235307.0000 8991488.0000 2235709.0000 9303493.0000 7088916.0000 3934862.0000 3083646.0000 1786200.0000 10974239.0000 1526376.0000 4972438.0000 1661567.0000 2489171.0000 10047886.0000 10304813.0000 2224922.0000 8260288.0000 3-Hydroxymethylglutaric acid 78423093.0000 58039569.0000 67635357.0000 62582568.0000 64589263.0000 62712946.0000 64957920.0000 56617909.0000 62922530.0000 55112092.0000 59048302.0000 69409372.0000 69169150.0000 59703912.0000 54764206.0000 63834058.0000 60342608.0000 63692812.0000 53216598.0000 56863197.0000 59341350.0000 59576482.0000 62366361.0000 58363597.0000 40221895.0000 38178296.0000 23207202.0000 24458551.0000 28054166.0000 26105957.0000 39401648.0000 39786679.0000 3-Phosphoglyceric acid 167120055.0000 95608975.0000 75749548.0000 131750420.0000 45107793.0000 50493949.0000 58988997.0000 76680159.0000 69946373.0000 57149652.0000 70995838.0000 51725001.0000 38941428.0000 32076731.0000 76338146.0000 94184189.0000 30541895.0000 61256669.0000 64049083.0000 44830761.0000 127964643.0000 44074627.0000 87009342.0000 92405621.0000 913102.0000 924867.5000 766480.0000 444217.0000 1770623.0000 1131197.0000 3-Sulfinoalanine 349553971.0000 156997069.0000 162758958.0000 126365726.0000 176149332.0000 135503834.0000 169048326.0000 119433738.0000 163424971.0000 121686612.0000 126836999.0000 254628605.0000 190351123.0000 120751387.0000 118120865.0000 117246250.0000 142502914.0000 138378145.0000 95315475.0000 115370974.0000 228975084.0000 192019926.0000 188004864.0000 147558957.0000 9231485.0000 5719275.0000 11378638.0000 5648671.0000 4400497.0000 4268537.0000 6603726.0000 6439300.0000 5-Hydroxy-L-tryptophan 20928749.0000 5236929.0000 4075422.0000 4397688.0000 6187763.0000 12897254.0000 2868327.0000 11861595.0000 7097445.0000 10215780.0000 13803227.0000 8220149.0000 5185647.0000 9265528.0000 7115719.0000 12498799.0000 13546121.0000 12732723.0000 14467596.0000 16029066.0000 7738085.0000 14685468.0000 8322157.0000 7878149.0000 10169304.0000 8526344.0000 5818888.0000 9300957.0000 12576814.0000 9734416.0000 37764866.5000 14739110.0000 6-Phosphogluconic acid 114262011.0000 66049327.0000 57668514.0000 111456999.0000 32344573.0000 19811771.0000 36064182.0000 31633290.0000 44691628.0000 38580659.0000 28630309.0000 20837660.0000 22949145.0000 31277782.0000 24053144.0000 48507470.0000 13286098.0000 36981508.0000 23911020.0000 33259865.0000 57989148.0000 27284982.0000 41659121.0000 54025854.0000 2645403.0000 990658.5000 729531.5000 1966615.0000 4771939.0000 Acetylcysteine 11575490.5000 27970342.0000 23532144.0000 30565875.0000 13508138.0000 7114687.0000 11831872.0000 29948056.0000 25728877.0000 16852143.0000 11996345.0000 28375175.0000 18096979.0000 18616164.0000 10349683.0000 19331705.0000 11819222.0000 8082602.0000 Acetylglycine 25055089.0000 12016147.0000 18246999.0000 12102848.0000 11840528.0000 9042862.0000 12838393.0000 9839421.0000 13559261.0000 7799920.0000 8784219.0000 12074400.0000 14785481.0000 13108907.0000 13060192.0000 11115828.0000 14557344.0000 11281439.0000 15121741.0000 10716922.0000 7004872.0000 12158279.0000 8582755.0000 13591350.0000 7121331.0000 10452437.0000 6454093.0000 5437564.0000 8347765.0000 12520046.0000 11936278.0000 19844268.0000 Adenosine 35-diphosphate 166612746.0000 41088901.0000 75242582.0000 69939225.0000 82379332.0000 46324316.0000 61542489.0000 22334012.0000 92923969.0000 44261921.0000 21362915.0000 50173665.0000 121412697.0000 57248040.0000 16514969.0000 24885107.0000 54167797.0000 36355771.0000 22561777.0000 40598855.0000 77755348.0000 62540083.0000 90433986.0000 69073898.0000 756934.0000 910784.0000 516220.0000 1645157.0000 1648225.0000 Adenosine diphosphate ribose 2871000.0000 1741278.0000 4316421.0000 3423760.0000 457430.0000 2260452.0000 1948725.0000 2495918.0000 1652410.0000 1674227.0000 1899833.0000 3484205.0000 978262.0000 753488.0000 2342445.0000 2223915.0000 3352106.0000 949069.0000 2123592.0000 1769572.0000 1891302.0000 3650263.0000 2272648.0000 Adenosine triphosphate 100471550.0000 80325758.0000 51060730.0000 53784328.0000 61093420.0000 50060710.0000 66506345.0000 32856312.0000 67311608.0000 52352489.0000 32694663.0000 59830636.0000 54984205.0000 51147367.0000 26492542.0000 31870130.0000 31099577.0000 52669168.0000 40775427.0000 53251440.0000 70641826.0000 43102062.0000 44684425.0000 55764984.0000 1101696.0000 825243.0000 14645.0000 AICAR 24441808.0000 23345244.0000 26049493.0000 23261667.0000 36394351.0000 29816025.0000 34280121.0000 24426898.0000 27110682.0000 29521838.0000 26164103.0000 48523559.0000 40950764.0000 27220584.0000 27457213.0000 21698266.0000 33747341.0000 29693298.0000 25267633.0000 23679972.0000 28263448.0000 25965368.0000 22000594.0000 29591475.0000 Aminoadipic acid 38524757.0000 37197569.0000 49138823.0000 40374909.0000 41544076.0000 31398059.0000 41800766.0000 31329653.0000 38274380.0000 30839652.0000 35877763.0000 40405330.0000 43650575.0000 37842370.0000 32164351.0000 34950980.0000 30096520.0000 41042659.0000 33590370.0000 33416731.0000 41672692.0000 35072971.0000 33886020.0000 33759891.0000 9929888.0000 13289118.0000 10377365.0000 12095287.0000 8488683.0000 9718636.0000 1785711.0000 14763602.0000 Anserine 16659075.0000 28680559.0000 45843784.0000 52880008.0000 27773432.0000 16966558.0000 16567430.0000 45323252.0000 76513302.0000 29089558.0000 31818358.0000 38613738.0000 18042189.0000 29825179.0000 29185555.0000 31143672.0000 35075840.0000 58308960.0000 29272690.0000 55340765.0000 110367901.0000 46432119.0000 30680515.0000 34241466.0000 Arachidic acid 72243372.0000 56372164.0000 62079428.0000 50934061.0000 66527879.0000 94956141.0000 56252892.0000 63442665.0000 68849081.0000 66946775.0000 58402082.0000 76044973.0000 61243661.0000 68374660.0000 79690158.0000 76496485.0000 67038651.0000 65102915.0000 73611475.0000 94973491.0000 74025963.0000 80795561.0000 57630664.0000 59918834.0000 14528576.0000 15411923.0000 13131855.0000 11740437.0000 12193740.0000 10069066.0000 13230597.0000 13240819.0000 Aspartic acid 5036662897.0000 3834734154.0000 4439364549.0000 4161801304.0000 4077482407.0000 3276678268.0000 4233633239.0000 3025314104.0000 4335401484.0000 3144150108.0000 3213675724.0000 3567900056.0000 4593909049.0000 3565886745.0000 3003316030.0000 3449812418.0000 3075134248.0000 3955651301.0000 3250179700.0000 3063879834.0000 3916617058.0000 3429103654.0000 3276920840.0000 3528017158.0000 13414809.0000 19704695.0000 24665726.0000 24124414.0000 22535830.0000 18121992.0000 45180123.0000 54267651.0000 Citramalic acid 851834427.0000 891135688.0000 988714222.0000 993510625.0000 796276817.0000 587613525.0000 807359474.0000 808138014.0000 964569481.0000 812799042.0000 945807954.0000 649078489.0000 677496989.0000 1057520842.0000 754503118.0000 780870170.0000 580518330.0000 692829089.0000 669023506.0000 810397180.0000 931647933.0000 677377637.0000 781663367.0000 945734509.0000 10251860.0000 8547367.0000 6815679.0000 6518500.0000 7152545.0000 6431594.0000 15776639.0000 15717702.0000 Citrulline 24603214.0000 24674970.0000 25924687.0000 26495097.0000 32256074.0000 24289814.0000 27484548.0000 21682061.0000 25099118.0000 18953120.0000 21344463.0000 24521336.0000 30936093.0000 21089406.0000 23429864.0000 23910215.0000 21224283.0000 22770398.0000 24921051.0000 21244381.0000 23455919.0000 21631113.0000 23945670.0000 21050471.0000 19414998.0000 18001727.0000 12759495.0000 13442088.0000 13508849.0000 15586725.0000 15008375.0000 Creatinine 13866246.0000 7958112.0000 12712979.0000 5850825.0000 6844990.0000 14352593.0000 3856856.0000 9413941.0000 6256723.0000 9711953.0000 5972862.0000 6849768.0000 15008685.0000 13419558.0000 5135995.0000 11166055.0000 11042114.0000 12404108.0000 8313539.0000 14153319.0000 8412261.0000 20002423.0000 11969160.0000 8882486.0000 53126877.0000 35960816.0000 46769397.0000 49820624.0000 51121992.0000 50156100.0000 35099781.0000 35578999.0000 Cystine 229975891.0000 233807888.0000 181799695.0000 229651286.0000 190707876.0000 207650618.0000 224508094.0000 217862148.0000 186495773.0000 220911966.0000 234520253.0000 212361086.0000 220478039.0000 200511710.0000 256553184.0000 247623355.0000 207951118.0000 206019264.0000 187463417.0000 210869843.0000 230014925.0000 204254386.0000 174859012.0000 203587377.0000 4777866.5000 4533728.0000 3287303.0000 Cytidine monophosphate 13456985.0000 8375187.0000 4596586.0000 6367610.0000 8559268.0000 3301390.0000 1932826.0000 59434213.0000 6123547.0000 2453865.0000 863471.0000 2757215.0000 15678411.0000 3069631.0000 6308461.0000 3182350.0000 11459910.0000 15893043.0000 10284560.0000 2422166.0000 6221258.0000 4262233.0000 6045373.0000 3332111.0000 Diaminopimelic acid 1878359.0000 3297414.0000 39117586.0000 22369833.0000 12275727.0000 9235842.5000 17235119.0000 3293561.0000 7436894.0000 4681657.0000 14291559.0000 11414964.0000 55510837.0000 46395985.5000 7743700.0000 8704462.0000 34576373.0000 49592695.5000 39216341.0000 69590887.0000 20231144.5000 2096856.0000 1376240.5000 10554856.0000 12874261.0000 1184107.0000 308582.0000 DL-O-Phosphoserine 6213453.0000 12898530.0000 16067341.0000 38730567.0000 35388961.0000 32001523.0000 39808193.0000 18029457.0000 9818279.0000 25434059.0000 11635372.0000 31124551.0000 12047214.0000 12926955.0000 12131011.0000 17929181.0000 5483318.0000 14756184.0000 13892433.0000 14723164.0000 38885941.0000 12230631.0000 28619187.0000 6703005.0000 2164490.5000 Dodecanoic acid 68544637.0000 44938176.0000 79059463.0000 58627994.0000 55373577.0000 62538306.0000 52986154.0000 49065019.0000 41158352.0000 60364352.0000 59471177.0000 61312697.0000 59225672.0000 57311569.0000 73049744.0000 54229713.0000 64782230.0000 54434725.0000 84533671.0000 57102743.0000 47913395.0000 45295590.0000 40931785.0000 52091666.0000 58759281.0000 67057084.0000 52657656.0000 51945831.0000 49624437.0000 43876200.0000 54970317.0000 52519900.0000 FAD 18282259.0000 13977543.0000 14981601.0000 11840273.0000 14029175.0000 17328878.0000 14215524.0000 8909290.0000 14362823.0000 10126953.0000 9680562.0000 11345569.0000 15565335.0000 11472171.0000 7033015.0000 8598257.0000 9707731.0000 13172138.0000 11090787.0000 11401039.0000 14167217.0000 9839680.0000 12218530.0000 11148893.0000 Gluconic acid 1015410393.0000 1016551754.0000 1097497880.0000 951926758.0000 931458112.0000 702059361.0000 1139924160.0000 607852465.0000 800602017.0000 849412856.0000 794330871.0000 954487370.0000 1089868945.0000 878941777.0000 669509464.0000 794893290.0000 729656812.0000 1024286891.0000 595161620.0000 619993344.0000 860548844.0000 802452114.0000 854248243.0000 730759138.0000 30671575.0000 44598157.0000 41996979.0000 41969959.0000 44973979.0000 38237307.0000 66903702.0000 72901758.0000 Glyceric acid 156514643.0000 134497979.0000 150607200.0000 146397509.0000 132636164.0000 120854545.0000 151772478.0000 121028335.0000 148773230.0000 112843471.0000 133097165.0000 163747569.0000 177909077.0000 113386734.0000 115477587.0000 119344867.0000 129315711.0000 119288880.0000 115653265.0000 87137130.0000 151383353.0000 115985691.0000 123405372.0000 129081763.0000 40179665.0000 50901891.0000 24217193.0000 25450106.0000 23503319.0000 20598672.0000 36611877.0000 40157617.0000 Guanine 14927545.0000 32707157.0000 21820639.0000 1123833.0000 29715861.0000 27910564.0000 30104120.0000 1675251.0000 35073342.0000 28647788.0000 19208090.0000 29787813.0000 30830970.0000 28632547.0000 21721638.0000 21876582.0000 29585478.0000 32909391.0000 28182582.0000 29130165.0000 37296769.0000 29306507.0000 27388090.0000 27216439.0000 2498164.5000 2368900.0000 3893316.5000 Guanosine diphosphate 23257651.0000 6778129.0000 15945122.0000 10993296.0000 14391918.0000 9334126.0000 25129470.0000 4938721.0000 12961984.0000 3721588.0000 3247522.0000 8703047.0000 21479613.0000 11813527.0000 6222309.0000 3701208.0000 14244005.0000 6478743.0000 4623272.0000 4543214.0000 7151314.0000 9088855.0000 18056486.0000 8512370.0000 1260328.0000 4254094.0000 Gulonolactone 9604336.0000 6588025.0000 9371104.0000 7123952.0000 13159213.0000 7617039.0000 7450007.0000 10503025.0000 7124953.0000 6701219.0000 5044216.0000 8559411.0000 9163124.0000 8850401.0000 6446228.0000 7948342.0000 6912717.0000 8867089.0000 9477159.0000 11052811.0000 12703658.0000 8485214.0000 8808286.0000 6470220.0000 10087768.0000 12923517.0000 9864556.0000 6752738.0000 9229225.0000 5470351.0000 8051556.0000 5813972.0000 Hippuric acid 1885990.0000 1910567.0000 1841081.0000 2044926.0000 1938167.0000 13950370.0000 1726582.0000 19521123.0000 2599001.0000 12329604.0000 15450129.0000 1719793.0000 18122105.0000 21354940.0000 19305219.0000 1760122.0000 11488201.0000 4805068.0000 1755603.0000 16313824.0000 2012981.0000 18672068.0000 1764237.0000 1764808.0000 46390542.0000 44346642.0000 119174547.0000 115326752.0000 105748433.0000 112470680.0000 96273996.0000 98040106.0000 Histamine 35994278.0000 27149276.0000 41382288.0000 37574958.0000 29694522.0000 23465196.0000 28784470.0000 25048213.0000 35897769.0000 25415995.0000 24165842.0000 25102903.0000 26064769.0000 26279752.0000 21956834.0000 27767033.0000 24558104.0000 27855933.0000 26785538.0000 29384621.0000 35683826.0000 27030995.0000 25477938.0000 28968896.0000 1516049.5000 1779844.0000 1312064.0000 1706561.0000 6448939.0000 3908420.0000 2404603.0000 2815959.0000 Histidine 2127041890.0000 1839280640.0000 2457999519.0000 2157819893.0000 1860259614.0000 1434322511.0000 1867819083.0000 1451578286.0000 2106874752.0000 1518490182.0000 1368220503.0000 1476536456.0000 1737465842.0000 1730960615.0000 1432807997.0000 1580568371.0000 1453462925.0000 1593244684.0000 1604324070.0000 1721368634.0000 2030501027.0000 1702706046.0000 1517865783.0000 1643633956.0000 88563775.0000 105754198.0000 102888932.0000 102807428.0000 73548240.0000 70515304.0000 204806148.0000 191370378.0000 Homogentisic acid 48881267.0000 42739168.0000 42764513.0000 33410205.0000 20937414.0000 28932465.0000 47450865.0000 27708487.0000 32946645.0000 29561322.0000 24587446.0000 31626078.0000 39207105.0000 28029984.0000 30575164.0000 27461396.0000 27807457.0000 19624690.0000 25307603.0000 28728676.0000 33266429.0000 30449620.0000 29713860.0000 26474579.0000 10589324.0000 8685036.0000 11052864.0000 10691994.0000 10872476.0000 11415971.0000 17799744.0000 20737683.0000 Hydroxypyruvic acid 2549175.0000 14504139.0000 18778118.0000 11343353.0000 20717916.0000 14688790.0000 11417631.0000 13246850.0000 15794949.0000 12291941.0000 17468338.0000 18747201.0000 10152966.0000 19082741.0000 14503970.0000 6783342.0000 18021129.0000 19455697.0000 15246767.0000 6028874.0000 19348382.0000 11514894.0000 19186463.0000 13972382.0000 1884128.0000 1467279.0000 1468027.0000 1377818.0000 1241835.0000 1078905.0000 1237011.0000 1045715.0000 Imidazoleacetic acid 16067391.0000 15793265.0000 11076480.0000 14765945.0000 16718646.0000 15492053.0000 12456528.0000 10605682.0000 13060354.0000 11352279.0000 10367485.0000 9611829.0000 11295930.0000 16192845.0000 9086732.0000 15841891.0000 12524657.0000 8628308.0000 18097539.0000 15700387.0000 16322872.0000 11806156.0000 9316520.0000 12600409.0000 4123447.0000 6910626.0000 2312336.0000 2948727.0000 3229062.0000 2888622.0000 2816791.0000 4040269.0000 Leukotriene B4 13442639.0000 21024813.0000 25720169.0000 21570284.0000 25000317.0000 24782001.0000 26155293.0000 17398606.0000 17885854.0000 23685682.0000 28517288.0000 23125791.0000 2975586.0000 29358042.0000 14857689.0000 36425004.0000 26703227.0000 25834990.0000 25078441.0000 30590015.0000 22211022.0000 21608834.0000 22226848.0000 29650279.0000 920508.5000 1123570.0000 77751712.0000 77067030.0000 28819633.0000 31782482.0000 66805688.0000 66133100.0000 Methionine 440482437.0000 420159751.0000 487646508.0000 440129133.0000 442283785.0000 386836300.0000 415056336.0000 423790651.0000 453610011.0000 402649234.0000 407280300.0000 395476812.0000 441678855.0000 447740206.0000 358359112.0000 449052386.0000 405328159.0000 464581517.0000 446427339.0000 450021473.0000 464405853.0000 445230294.0000 398620216.0000 440844945.0000 16545693.0000 14279079.0000 16910345.0000 17491647.0000 16443472.0000 19896542.0000 14634698.0000 14186091.0000 Mevalonic acid 13722196.0000 4002157.0000 4778739.0000 9010162.0000 4322048.0000 3816399.0000 3991152.0000 7777232.0000 3546177.0000 5439983.0000 6645889.0000 3671145.0000 6150761.0000 5768037.0000 4575913.0000 5702605.0000 4029319.0000 4820403.0000 4499212.0000 4552812.0000 3038228.0000 5094631.0000 4066704.0000 4319832.0000 5354441.0000 2494870.0000 1332626.0000 1729660.0000 1311711.0000 1847395.0000 1872202.0000 1532004.0000 Myristic acid 2545963094.0000 1736047625.0000 1856648543.0000 2313627981.0000 2093734736.0000 2973432421.0000 2178329540.0000 2432514460.0000 1832695954.0000 1996088007.0000 1987522512.0000 2282123175.0000 2029107691.0000 1727155660.0000 2231416921.0000 2234095916.0000 1852166972.0000 2468015599.0000 2212487905.0000 2426590049.0000 2035482825.0000 2045072725.0000 1596626420.0000 2593064027.0000 304309394.0000 357263921.0000 338456841.0000 331672670.0000 300102814.0000 300794907.0000 326094532.0000 323008875.0000 N-Acetylasparagine 5431533.0000 2389935.0000 8278614.0000 3008742.0000 2433725.0000 1923727.0000 1949866.0000 6214774.0000 3391476.0000 3028842.0000 3679450.0000 1661836.0000 1631195.0000 4596103.0000 3106221.0000 5730295.0000 3312801.0000 3509691.0000 1549174.0000 5345642.0000 6339485.0000 5624403.0000 5770743.0000 5477705.0000 3311311.0000 5014235.0000 10384735.0000 10696960.0000 9935771.0000 8328852.0000 1602839.0000 6211681.0000 N-Acetylglutamic acid 10710822.0000 3704952.0000 10782307.0000 7316191.0000 9731971.0000 7898759.0000 9934025.0000 4311384.0000 8311553.0000 7084052.0000 6401466.0000 6932523.0000 7720042.0000 5885113.0000 4677208.0000 6459158.0000 6234299.0000 5731062.0000 7099394.0000 4665059.0000 11310569.0000 8422279.0000 5396317.0000 4963591.0000 9128511.0000 3955874.0000 11184404.0000 6574272.0000 348014.0000 10630247.0000 1049254.0000 3009770.0000 N-Acetyl-L-aspartic acid 58473987.0000 39592452.0000 46773804.0000 39111639.0000 25538909.0000 24327772.0000 29329195.0000 30305495.0000 33224574.0000 25297957.0000 24928578.0000 27099111.0000 28989467.0000 35649449.0000 24140050.0000 32898538.0000 20356169.0000 15200390.0000 25591118.0000 35252028.0000 46188884.0000 24495923.0000 33776012.0000 36524173.0000 4746218.0000 12468434.0000 5640679.0000 5096083.0000 5628630.0000 9478597.0000 44712598.0000 15994817.0000 N-Acetyl-L-methionine 7877332.5000 7238751.0000 5198234.0000 6817611.0000 10927276.0000 6601902.0000 8271376.0000 13970999.0000 9951753.0000 9871716.5000 7277754.0000 N-Acetylneuraminic acid 402098870.0000 368766317.0000 417418806.0000 367456320.0000 367775347.0000 269652768.0000 367822007.0000 299384218.0000 360306801.0000 286333041.0000 319015360.0000 344225692.0000 374852857.0000 347667239.0000 310051866.0000 319136712.0000 257409973.0000 299732205.0000 260185119.0000 296183436.0000 335797193.0000 292798255.0000 290143959.0000 315196099.0000 14721275.0000 20248471.0000 12868189.0000 11455049.0000 11182730.0000 10760977.0000 1581283.0000 811569.0000 N-Formyl-L-methionine 15257541.0000 15530567.0000 18331121.0000 6484462.0000 26255669.0000 15972644.0000 16228312.0000 6898604.0000 22051106.0000 11652798.0000 8491039.0000 18401794.0000 27161025.0000 9284553.0000 10035761.0000 8066265.0000 20223536.0000 18896438.0000 8118962.0000 6461176.0000 23314049.0000 18560472.0000 12619407.0000 9101407.0000 Orotic acid 5351853.0000 4013786.0000 20277760.0000 5496849.0000 18466667.0000 17239742.0000 12596157.0000 9656725.0000 14342020.0000 4513513.0000 9011924.0000 13117234.0000 9512085.0000 9146334.0000 12426763.0000 12754520.0000 10575016.0000 24132793.0000 19927520.0000 11597069.0000 18566957.0000 16466252.0000 4219212.0000 3833603.0000 2795742.0000 2105606.0000 2366866.0000 2008472.0000 2032729.0000 2220880.0000 1975339.0000 1913996.0000 Oxalic acid 48744939.0000 31080167.0000 50474158.0000 50046626.0000 56960807.0000 57873486.0000 61685289.0000 42235233.0000 55902342.0000 47345907.0000 52370355.0000 62459363.0000 56356185.0000 49960795.0000 45524241.0000 46283674.0000 59550497.0000 54145694.0000 53339514.0000 46488748.0000 47487502.0000 54153041.0000 50707220.0000 49044380.0000 7965618.0000 7339559.0000 6743648.0000 7517897.0000 8637995.0000 6624121.0000 12331482.0000 9650966.0000 Oxoglutaric acid 47988501.0000 40278918.0000 46869147.0000 44865549.0000 38831063.0000 31150400.0000 38174491.0000 42333601.0000 36525854.0000 33778913.0000 36882831.0000 31765248.0000 33470226.0000 48923452.0000 32127789.0000 35305236.0000 32249145.0000 33116530.0000 34913925.0000 37879660.0000 45244779.0000 35046928.0000 41072368.0000 42954108.0000 22198869.0000 42890423.0000 72015042.0000 69069104.0000 69650294.0000 66990863.0000 163102495.0000 158598224.0000 Palmitoleic acid 8897783752.0000 5007922509.0000 5631827039.0000 6938803030.0000 5901882549.0000 9130303929.0000 6149435454.0000 7319757532.0000 5140465005.0000 6450830135.0000 4879244706.0000 6219054818.0000 5251714808.0000 5115369190.0000 6243276758.0000 7123512770.0000 5288146066.0000 7884602015.0000 7430413709.0000 7796926979.0000 6565846292.0000 5810856449.0000 4046306004.0000 5429730679.0000 890547041.0000 1043132190.0000 1000738391.0000 993244219.0000 896015308.0000 890735148.0000 962630900.0000 932636830.0000 Phenylalanine 1999843475.0000 2011709865.0000 2407689733.0000 2075968829.0000 1984495871.0000 1867752058.0000 1830187507.0000 2029248587.0000 2165827290.0000 1921318333.0000 1999823219.0000 1903931341.0000 1919330480.0000 2053120587.0000 1800828581.0000 2155868286.0000 2061467542.0000 2139853829.0000 2233814791.0000 2348935278.0000 2279214333.0000 2237941997.0000 1914537606.0000 2044331972.0000 156014958.0000 153950681.0000 215517028.0000 214601369.0000 225098374.0000 220737913.0000 159684316.0000 174270277.0000 Phosphoenolpyruvic acid 70075016.0000 47744276.0000 40334887.0000 61687961.0000 23405145.0000 24373286.0000 29051692.0000 32170418.0000 37095293.0000 28320770.0000 34358238.0000 22260775.0000 18262706.0000 20811948.0000 32240372.0000 37137927.0000 13998420.0000 28856598.0000 28686715.0000 23435748.0000 57397698.0000 19531987.0000 40509450.0000 40671781.0000 486942.0000 1007195.0000 2315358.5000 Proline 593917700.0000 576880467.0000 624200397.0000 585262001.0000 595345987.0000 540595985.0000 596729003.0000 547871796.0000 614208026.0000 522953665.0000 562164427.0000 547730335.0000 619123960.0000 579286992.0000 462188131.0000 643611634.0000 558376944.0000 622813194.0000 617008937.0000 578673119.0000 615615582.0000 618632554.0000 525678629.0000 574761321.0000 51928084.0000 43430115.0000 70535840.0000 69181712.0000 73004247.0000 72637311.0000 86449946.0000 94785324.0000 Pyridoxal 10943803.0000 7669815.0000 9126643.0000 331686.0000 1495483.0000 11846551.0000 4529331.0000 6200865.0000 6673056.0000 5192305.0000 2910070.0000 12303378.0000 12924967.0000 7642053.0000 13537202.0000 5826881.0000 10691864.0000 6228468.0000 6733364.0000 13953422.0000 15183071.0000 9471757.0000 4318263.0000 3125522.0000 1678730.0000 1229225.0000 1126323.0000 1284704.0000 1439209.0000 1287869.0000 1206917.0000 1158149.0000 Quinaldic acid 800062.0000 867332.0000 1306665.0000 1130288.0000 764844.0000 979091.0000 785111.0000 864623.0000 1083863.0000 906589.0000 3963892.0000 1012480.0000 837034.0000 817484.0000 797599.0000 798880.0000 917369.0000 865637.0000 755523.0000 782991.0000 786249.0000 948795.0000 796376.0000 1141982.0000 862218.0000 672549.0000 707004.0000 848056.0000 868799.0000 862558.0000 1514562.0000 826416.0000 Quinic acid 2688936.0000 8372247.0000 4430702.0000 14255043.0000 4357760.0000 4798788.0000 3583497.0000 7812226.0000 6647468.0000 4059016.0000 10542745.0000 5738292.0000 6184473.0000 6608263.0000 3908055.0000 6101164.0000 3681508.0000 3480255.0000 8129031.0000 21210823.0000 3057808.0000 4222095.0000 7815625.0000 5289220.0000 32544000.0000 47202295.0000 59367027.0000 56138312.0000 49554888.0000 49830266.0000 76642140.0000 84377030.0000 Rhamnose 777965.0000 806974.0000 665423.0000 822798.0000 825201.0000 5480743.0000 686419.0000 3612469.0000 721225.0000 1817679.0000 824459.0000 2407657.0000 813419.0000 848966.0000 1030939.0000 1665691.0000 1337464.0000 825357.0000 1398510.0000 783430.0000 688352.0000 821736.0000 838623.0000 893701.0000 7935230.0000 11042633.0000 11528490.0000 10633602.0000 12523816.0000 9318892.0000 13019002.0000 11006940.0000 trans-Aconitic acid 171102496.0000 111562191.0000 125111005.0000 121995541.0000 85648122.0000 68242156.0000 101352788.0000 96400076.0000 113502058.0000 82991088.0000 70086997.0000 84777616.0000 97949939.0000 111772098.0000 83760320.0000 84039269.0000 59039060.0000 59344138.0000 70552419.0000 110816809.0000 133809123.0000 90008328.0000 76980107.0000 96959855.0000 4251280.0000 6276636.0000 3239467.0000 2776091.0000 3486244.0000 1555786.0000 38547397.0000 31279627.0000 trans-Cinnamic acid 109747654.0000 105195939.0000 116354638.0000 107104136.0000 100578296.0000 94335105.0000 102487389.0000 106549687.0000 104057131.0000 98166685.0000 99115604.0000 98300364.0000 102856823.0000 106570962.0000 89102158.0000 109586131.0000 99968146.0000 112875381.0000 105282049.0000 110891857.0000 117586779.0000 110839634.0000 94343559.0000 100200249.0000 11005169.0000 13530624.0000 14094927.0000 15436281.0000 16019976.0000 13231523.0000 17714994.0000 14307616.0000 Tyrosine 920196549.0000 886022258.0000 1002335641.0000 911741043.0000 878458379.0000 864269314.0000 852306771.0000 922610982.0000 975890147.0000 851993848.0000 921571283.0000 881090343.0000 929247045.0000 960542710.0000 850674494.0000 1007776648.0000 956067713.0000 996866673.0000 1059900216.0000 1008421618.0000 1041337735.0000 1006874115.0000 938736495.0000 939161143.0000 71911305.0000 70640582.0000 113667135.0000 112460367.0000 118687689.0000 122835792.0000 100455511.0000 97823349.0000 Uracil 560440369.0000 594451805.0000 667141271.0000 493157923.0000 608444696.0000 591067390.0000 561943731.0000 611950337.0000 518071326.0000 525081467.0000 508484295.0000 591503077.0000 606923436.0000 549343061.0000 597977087.0000 584694032.0000 581195343.0000 568915808.0000 643134169.0000 559554684.0000 532504784.0000 595882995.0000 539017195.0000 491627199.0000 5120768.0000 10194002.0000 10076204.0000 9504374.0000 14402871.0000 15115386.0000 10045149.0000 15424005.0000 Ureidopropionic acid 304636842.0000 309468516.0000 336383342.0000 328217997.0000 300654272.0000 271676522.0000 298272298.0000 301752945.0000 352350557.0000 289786170.0000 316654418.0000 289016792.0000 285183914.0000 317166032.0000 264678719.0000 333007946.0000 282210829.0000 354634658.0000 313902186.0000 309247833.0000 337971430.0000 305862773.0000 312138304.0000 347673087.0000 17367255.0000 18271662.0000 11030102.5000 6936398.0000 11110901.0000 9550128.0000 15311637.5000 Uric acid 9989534430.0000 8681592931.0000 9742981648.0000 7535151109.0000 8991064547.0000 7663564317.0000 9187600861.0000 7265084199.0000 8208477698.0000 6999726486.0000 6791186070.0000 8194683775.0000 9603629610.0000 6821935564.0000 7534313218.0000 6811431070.0000 7332957575.0000 7471395018.0000 6720303611.0000 7178125675.0000 8320264666.0000 7458383760.0000 7417369532.0000 7366544340.0000 2303288655.0000 2335352393.0000 2238714577.0000 2194903299.0000 2375735926.0000 2332124785.0000 1689541109.0000 1698575996.0000 Uridine 62860853.0000 51841627.0000 53947735.0000 43005997.0000 35486449.0000 27392000.0000 36084332.0000 46586549.0000 42500243.0000 30268366.0000 29339547.0000 31951520.0000 32667786.0000 46478820.0000 33781268.0000 37250037.0000 22032916.0000 24726739.0000 23900615.0000 55157759.0000 54953296.0000 34051336.0000 37641021.0000 38616132.0000 36818475.0000 30847802.0000 47111966.0000 49287445.0000 49159227.0000 52015166.0000 29076293.0000 31184433.0000 Uridine 5-diphosphate 2169948.0000 2522818.0000 1265939.0000 532239.0000 6466681.0000 827634.0000 258965.5000 538452.0000 2808792.0000 2842969.5000 3331514.5000 Uridine diphosphate glucose 24687037.0000 17657218.0000 26905460.0000 26349860.0000 18101372.0000 14925532.0000 16758836.0000 14927288.0000 9785538.0000 4177925.0000 7105153.0000 17056176.0000 22971634.0000 18610723.0000 12830610.0000 14038175.0000 12890396.0000 16178280.0000 5097007.0000 16766513.0000 10042433.0000 18537045.0000 17651541.0000 19008150.0000 5435311.5000 2851603.0000 1874445.0000 Uridine triphosphate 8397955.0000 8317006.0000 4777601.0000 3923102.0000 4468526.0000 12679218.0000 2741902.0000 4654523.0000 7844698.0000 8906638.0000 5105358.0000 3348905.0000 3444539.0000 6872293.0000 2319453.0000 4662964.0000 6498500.0000 7370223.0000 2951980.0000 7810424.0000 3852439.0000 4049103.0000 5113671.0000 5532652.0000 Xanthine 46515028.0000 20569872.0000 24217218.0000 740635077.0000 20003948.0000 18810848.0000 6154995.0000 17865151.0000 14442914.0000 7783079.0000 13049019.0000 9596249.0000 2342322.0000 1019238236.0000 16210257.0000 748023599.0000 5238344.0000 10419076.0000 7461002.0000 16209362.0000 21866963.0000 8633750.0000 16144924.0000 79170204.0000 7741994.0000 9868052.0000 23423265.0000 26367670.0000 26610579.0000 25920861.0000 17623604.0000 16889074.0000 Xanthylic acid 22701012.5000 1980881.0000 12869090.0000 5796864.5000 8978462.0000 10895103.5000 9441706.0000 5552672.0000 8248622.0000 11830805.0000 12716035.0000 7066991.0000 8928764.0000 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant 12-Hydroxydodecanoic acid 215.1652398 3-Hydroxymethylglutaric acid 161.0455409 3-Phosphoglyceric acid 184.9855885 3-Sulfinoalanine 152.0023005 5-Hydroxy-L-tryptophan 219.077505 6-Phosphogluconic acid 275.0174602 Acetylcysteine 162.0230006 Acetylglycine 116.0352978 Adenosine 35-diphosphate 426.0221067 Adenosine diphosphate ribose 558.06446 Adenosine triphosphate 505.9883106 AICAR 337.0539395 Aminoadipic acid 160.0615067 Anserine 239.1149647 Arachidic acid 311.2956872 Aspartic acid 132.0301822 Citramalic acid 147.0298987 Citrulline 174.0883402 Creatinine 112.0516603 Cystine 239.0165848 Cytidine monophosphate 322.0445503 Diaminopimelic acid 189.0881191 DL-O-Phosphoserine 184.0016726 Dodecanoic acid 199.1703618 FAD 784.1502852 Gluconic acid 195.0509952 Glyceric acid 105.0192967 Guanine 150.0420841 Guanosine diphosphate 442.0170442 Gulonolactone 177.0406055 Hippuric acid 178.0509634 Histamine 110.0723608 Histidine 154.0622014 Homogentisic acid 167.0348295 Hydroxypyruvic acid 103.0036749 Imidazoleacetic acid 125.0356303 Leukotriene B4 335.2229768 Methionine 148.0437834 Mevalonic acid 147.0662597 Myristic acid 227.2015794 N-Acetylasparagine 173.0567185 N-Acetylglutamic acid 188.0565089 N-Acetyl-L-aspartic acid 174.0407302 N-Acetyl-L-methionine 190.0543778 N-Acetylneuraminic acid 308.098679 N-Formyl-L-methionine 176.0386746 Orotic acid 155.0098287 Oxalic acid 88.98803525 Oxoglutaric acid 145.0142409 Palmitoleic acid 253.2171872 Phenylalanine 164.0716283 Phosphoenolpyruvic acid 166.9751023 Proline 114.0560271 Pyridoxal 166.0509385 Quinaldic acid 172.0404702 Quinic acid 191.0561019 Rhamnose 163.0611923 trans-Aconitic acid 173.0091515 trans-Cinnamic acid 147.0451336 Tyrosine 180.0666444 Uracil 111.0199883 Ureidopropionic acid 131.0460501 Uric acid 167.0209783 Uridine 243.0621312 Uridine 5-diphosphate 402.9942798 Uridine diphosphate glucose 565.047686 Uridine triphosphate 482.9614884 Xanthine 151.0260891 Xanthylic acid 363.033514 METABOLITES_END #END