#METABOLOMICS WORKBENCH vtran6_20230512_080433 DATATRACK_ID:4022 STUDY_ID:ST002721 ANALYSIS_ID:AN004411 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 HILIC column is operated parallel to reverse phase 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 CH:CHROMATOGRAPHY_SUMMARY HILIC separation method, the MS is operated in positive ion mode and 10 CH:CHROMATOGRAPHY_SUMMARY microliters of sample is injected onto the HILIC column while the reverse phase CH:CHROMATOGRAPHY_SUMMARY column is flushing with wash solution. Flow rate is maintained at 0.35 mL/min CH:CHROMATOGRAPHY_SUMMARY until 1.5 min, increased to 0.4 mL/min at 4 min and held for 1 min. Solvent A is CH:CHROMATOGRAPHY_SUMMARY 100% LC-MS grade water, solvent B is 100% LC-MS grade acetonitrile and solvent C CH:CHROMATOGRAPHY_SUMMARY is 2% formic acid (v/v) in LC-MS grade water. Initial mobile phase conditions CH:CHROMATOGRAPHY_SUMMARY are 22.5% A, 75% B, 2.5% C hold for 1.5 min, with linear gradient to 77.5% A, CH:CHROMATOGRAPHY_SUMMARY 20% B, 2.5% C at 4 min, hold for 1 min, resulting in a total analytical run time CH:CHROMATOGRAPHY_SUMMARY of 5 min. During the flushing phase (reverse phase analytical separation), the CH:CHROMATOGRAPHY_SUMMARY HILIC column is equilibrated with a wash solution of 77.5% A, 20% B, 2.5% C. 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 Waters XBridge BEH Amide (50 x 2.1mm,2.5um) CH:COLUMN_TEMPERATURE 60 CH:FLOW_GRADIENT A= water, B= acetonitrile, C= 2% formic acid in water; 22.5% A, 75% B, 2.5% C CH:FLOW_GRADIENT hold for 1.5 min, linear gradient to 77.5% A, 20% B, 2.5% C at 4 min, hold for 1 CH:FLOW_GRADIENT min CH:FLOW_RATE 0.35 mL/min for 1.5 min; linear increase to 0.4 mL/min at 4 min, hold for 1 min CH:SOLVENT_A 100% water CH:SOLVENT_B 100% acetonitrile CH:CHROMATOGRAPHY_TYPE HILIC CH:SOLVENT_C 100% water; 2% formic acid #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 POSITIVE 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 3500 MS:ACTIVATION_PARAMETER 5.00E+05 MS:ACTIVATION_TIME 118ms MS:INTERFACE_VOLTAGE S-Lens RF level= 55 MS:MS_RESULTS_FILE ST002721_AN004411_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 1-Methylhistidine 2018517762.0000 2481191050.0000 2130096397.0000 1832624374.0000 2465544834.0000 1114033141.0000 2217077194.0000 1722468637.0000 1665326806.0000 1177394979.0000 1287028137.0000 1801008584.0000 1992572556.0000 1789737321.0000 1603839587.0000 1411996071.0000 1497904906.0000 1951774487.0000 1408602137.0000 1397744894.0000 1909513394.0000 1460330764.0000 1807096661.0000 2221573903.0000 1046670090.0000 1376242765.0000 623775774.0000 575958455.0000 1201487571.0000 1080722934.0000 987960484.0000 938537413.0000 3-Sulfinoalanine 5454526.0000 2040145.0000 4123775.0000 4041043.0000 2501053.0000 1645858.0000 3282009.0000 1630091.0000 2719932.0000 1866112.0000 1408241.0000 1593680.0000 2414009.0000 2386742.0000 2124286.0000 1913052.0000 2016246.0000 1635000.0000 1760923.0000 1616554.0000 2532769.0000 2450935.0000 786845.0000 2720537.0000 259862.0000 495616.0000 8499.0000 4883560.0000 4265038.0000 5-Hydroxyindoleacetic acid 508965.5000 565334.0000 407477.5000 502260.0000 563838.0000 459695.0000 409578.0000 556632.0000 345944.0000 482579.0000 2499468.0000 471380.0000 432565.0000 527826.0000 507340.0000 3948231.0000 449286.0000 408724.0000 436894.0000 283956.0000 426369.0000 7037050.0000 9358179.0000 7062628.0000 5544114.0000 5600167.0000 5489938.0000 12614234.0000 11303322.0000 Acetylcarnitine 5688789184.0000 3231747532.0000 5060171649.0000 3305478771.0000 2821831384.0000 2988800211.0000 3886739932.0000 3029487221.0000 2596931484.0000 2599679566.0000 2258827149.0000 3624370372.0000 4220201316.0000 2348134424.0000 2476913739.0000 2259744112.0000 2468593249.0000 2166984967.0000 3139441047.0000 2802252348.0000 4404960225.0000 3162316112.0000 3333474806.0000 3259692583.0000 475467369.0000 679022278.0000 268685094.0000 257341773.0000 291780762.0000 274231555.0000 628760110.0000 566448922.0000 Benzoic acid 438310751.0000 423847003.0000 496478055.0000 434497091.0000 398138705.0000 338138217.0000 411586280.0000 374926338.0000 455372416.0000 372623162.0000 381951001.0000 386468228.0000 357421112.0000 392075550.0000 354591015.0000 396792454.0000 358863680.0000 404293979.0000 373295553.0000 402956294.0000 482972629.0000 390741387.0000 382511704.0000 394675030.0000 51433326.0000 58067324.0000 60839519.0000 59655277.0000 60701074.0000 59545438.0000 75203040.0000 72454804.0000 Bilirubin 15734364.0000 9250880.0000 22059494.0000 17733584.0000 3920932.0000 20949468.0000 3851744.0000 3656653.0000 1722150.0000 2316570.0000 5185103.0000 18154623.0000 4268394.0000 3426620.0000 4052721.0000 2922712.0000 4820585.0000 19378991.0000 4730365.0000 3365572.5000 4038879.0000 3648308.0000 3840791.0000 7116929.0000 726238703.0000 881862581.0000 521096128.0000 512538853.0000 524029706.0000 496236274.0000 354063745.5000 360189983.0000 Biliverdin 27137499.0000 13319597.0000 17873583.0000 8316852.0000 17032220.5000 52505505.5000 2051217.0000 19713330.0000 15529849.0000 16073126.0000 15019942.0000 3205615.0000 2056986.0000 7933622.0000 1815857.5000 10906646.0000 19228117.0000 6847169.0000 7797312.0000 18176659.0000 9769383.0000 3181087.0000 15147789.0000 4814989.0000 15459538.0000 13965925.0000 22982786.0000 21376542.0000 21263818.0000 20607504.0000 19824718.0000 17869055.0000 Caffeine 2433491.0000 4041785.0000 2495060.0000 1797629.0000 2227445.0000 1959978.0000 4491714.0000 1498604.0000 1760300.0000 2186003.0000 1529859.0000 1433368.0000 3157840.0000 2881637.0000 4540420.0000 1666482.0000 1442692.0000 1502100.0000 2600189.0000 9361817.0000 2265722.0000 3067018.0000 1766552.0000 2147539.0000 155144548.0000 188980453.0000 248041640.0000 255667185.0000 258278555.0000 244351627.0000 293276164.0000 268499554.0000 Cholic acid 5462974.0000 4516871.0000 6813820.0000 11710506.0000 3442194.0000 3333161.0000 3132856.0000 6054886.0000 2494161.0000 4257186.0000 4258453.0000 2286039.0000 1729769.0000 5727223.0000 4748664.0000 7342344.0000 1770948.0000 3143802.0000 3362131.0000 4983458.0000 3923986.0000 2745055.0000 2845017.0000 6452069.0000 11681467.0000 Citicoline 3480739.0000 2292551.0000 1629832.0000 2248397.0000 1989137.5000 1170905.0000 3268007.5000 219299.0000 234583.0000 2615784.0000 3642316.0000 Citrulline 268019697.0000 322072394.0000 340995600.0000 342292245.0000 431366670.0000 284626808.0000 383941768.0000 262792831.0000 328817263.0000 250211571.0000 253213201.0000 305190264.0000 380991274.0000 306561266.0000 275775897.0000 268625157.0000 257420314.0000 280238383.0000 268176760.0000 239625142.0000 344160546.0000 253643984.0000 278293433.0000 257452464.0000 101054810.0000 144318856.0000 66189685.0000 70061811.0000 65128085.0000 64885055.0000 197331640.0000 152550532.0000 Cortisol 8641742.0000 3283546.0000 9599116.0000 7888924.0000 13312748.0000 12634409.0000 10942845.0000 12843478.0000 10662276.0000 7901971.0000 9693681.0000 8327246.0000 9309789.0000 8242169.0000 Creatine 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2205935843.0000 2017943031.0000 Cystathionine 25215112.0000 11636599.0000 25156819.0000 12537918.0000 18383802.0000 12879197.0000 19602247.0000 9018495.0000 18997607.0000 13137986.0000 13288965.0000 13302147.0000 13588002.0000 12944686.0000 11690484.0000 12529582.0000 10097256.0000 13787493.0000 9675979.0000 9537647.0000 12191368.0000 10730035.0000 12098013.0000 17227340.0000 1888674.0000 3464961.0000 874203.0000 957835.0000 957319.0000 2375872.0000 2538338.0000 Cystine 4846045909.0000 4573931198.0000 4811890747.0000 4131144023.0000 4014099250.0000 3576959790.0000 4914028476.0000 3325400135.0000 3671487223.0000 3539157955.0000 3655759470.0000 4154017988.0000 4401020631.0000 3611478282.0000 4412678010.0000 3712427421.0000 3271114741.0000 3284291450.0000 2991541831.0000 3492702131.0000 3885067061.0000 3385612936.0000 2770756083.0000 3182093460.0000 107460589.0000 176118253.0000 15809571.0000 15274046.0000 15330518.0000 14136224.0000 78115523.0000 59270777.0000 Cytidine 238585415.0000 207028154.0000 195368814.0000 259291988.0000 273627400.0000 292469171.0000 192658931.0000 258098433.0000 240258130.0000 240695485.0000 195005222.0000 236046560.0000 180910639.0000 223182936.0000 255826144.0000 215519942.0000 243123132.0000 236845128.0000 233218013.0000 264052868.0000 222412983.0000 210062874.0000 237744294.0000 228883840.0000 862659.0000 648551.0000 15737243.0000 Cytidine 23-cyclic phosphate 7014052.0000 12852368.0000 5313074.0000 1910133.0000 9754083.0000 14210033.0000 4927974.0000 13527869.0000 5417363.0000 14300963.0000 12174621.0000 11428157.0000 5556703.0000 10300974.0000 12027072.0000 14084010.0000 13649350.0000 7958977.0000 12550054.0000 14608686.0000 5383098.0000 12676848.0000 12894386.0000 7891239.0000 4819830.5000 4631797.0000 Cytidine monophosphate 13563662.0000 5209646.0000 33431003.0000 44892675.0000 6124965.0000 25189882.0000 38812026.0000 23515921.0000 22367160.0000 23980014.0000 17578689.0000 14906722.0000 36112234.0000 27043394.0000 24404110.0000 23258634.0000 22080964.0000 25452707.0000 19684378.0000 26906401.0000 5641334.0000 23222861.0000 43597031.0000 33239537.0000 880657.0000 728411.0000 4258.0000 1391136.0000 3307805.0000 5888085.0000 Cytosine 923701565.0000 485607875.0000 430976590.0000 722533673.0000 535207490.0000 909638365.0000 501225275.0000 828245943.0000 756596560.0000 758727820.0000 645606765.0000 773331450.0000 773766715.0000 401531479.0000 802628244.0000 693426069.0000 778790121.0000 739358168.0000 719467619.0000 812545112.0000 741747738.0000 687044677.0000 774763600.0000 771467148.0000 1915242.0000 10755471.0000 6066045.0000 7599411.0000 8012201.5000 5958501.0000 18039890.0000 15441730.0000 dCMP 5394778.0000 2688697.0000 3319565.0000 4836914.0000 1808337.0000 1262001.0000 1809677.0000 1929615.0000 2504968.0000 2138129.0000 1608898.0000 1608997.0000 1645267.0000 2921960.0000 1602182.0000 2800249.0000 664477.0000 2072346.0000 1228260.0000 2744332.0000 1913278.0000 1480974.0000 2129566.0000 4239233.0000 Docosahexaenoic acid 258128825.0000 181524616.0000 234141970.0000 177337995.0000 215266740.0000 295827154.0000 190328920.0000 205331531.0000 183886393.0000 229615078.0000 158680893.0000 183118626.0000 187123500.0000 177431228.0000 193167498.0000 356059486.0000 311953713.0000 215083823.0000 216156591.0000 254190657.0000 192006708.0000 189030708.0000 157253551.0000 179257429.0000 6048921.5000 8626728.0000 64225274.0000 64461339.0000 56610392.0000 65537609.0000 46099015.0000 46308887.0000 Epinephrine 745925455.0000 835251320.0000 1027903482.0000 791006467.0000 609251477.0000 326776760.0000 679988486.0000 480268407.0000 748140497.0000 478967729.0000 450736474.0000 562224798.0000 704423464.0000 632856923.0000 485363129.0000 421175570.0000 334492357.0000 488065532.0000 228043969.0000 454743510.0000 755023875.0000 418717063.0000 629092347.0000 637136205.0000 480033417.0000 585647397.0000 216240122.0000 215126704.0000 235420325.0000 235089405.0000 2036715714.0000 1088707083.0000 Gamma-Linolenic acid 112699008.0000 97605347.0000 168173589.0000 107297163.0000 138011589.0000 132276747.0000 129753174.0000 105519761.0000 103566608.0000 98645011.0000 118870594.0000 138957039.0000 164790695.0000 167529964.0000 117862707.0000 146630789.0000 216373706.0000 121439497.0000 126084199.0000 148473861.0000 157011409.0000 139999682.0000 93844008.0000 119415977.0000 68786795.0000 81444945.0000 241460785.0000 244944565.0000 237440946.0000 229837156.0000 225912338.0000 209213237.0000 Glucosamine 68895759.0000 23479206.0000 74242599.0000 25446893.0000 37427172.0000 30744178.0000 35093081.0000 22998961.0000 23159412.0000 23569277.0000 24187570.0000 32538120.0000 40233151.0000 23862304.0000 26339277.0000 20345013.0000 34474214.0000 26553010.0000 26138643.0000 22179600.0000 32146448.0000 26475229.0000 23882681.0000 22844466.0000 2148132.0000 1347865.0000 3404591.0000 2469186.0000 2865351.0000 2161989.0000 6645825.0000 3599711.0000 Glutamic acid 20548596984.0000 16477275079.0000 21079385276.0000 18073792982.0000 16445779461.0000 12860267485.0000 16936763544.0000 13226463587.0000 17643770961.0000 12818208109.0000 14102055700.0000 14660773176.0000 15736419151.0000 15326510841.0000 12946041716.0000 13048291844.0000 12507300589.0000 15117145071.0000 12044116687.0000 13125242096.0000 17633546873.0000 13712773285.0000 14155646116.0000 15182900163.0000 74769856.0000 90682472.0000 132458445.0000 134247323.0000 170663054.0000 166461416.0000 483088116.0000 402162836.0000 Glutamine 11861091833.0000 12443627815.0000 13589090193.0000 11292751924.0000 11701668397.0000 6391619968.0000 11070125989.0000 6319355937.0000 10154694137.0000 6637839812.0000 6425883389.0000 7704510941.0000 11565271386.0000 9611540762.0000 7491353725.0000 7120197727.0000 5864300591.0000 8416185502.0000 5915105660.0000 6544229318.0000 10553589452.0000 6882566330.0000 7183939944.0000 8004767702.0000 1188296128.0000 1593765039.0000 509893829.0000 498478029.0000 504438293.0000 499350095.0000 1060600382.0000 948166773.0000 Glutathione 104553476.0000 33430390.0000 59953062.0000 32057375.0000 159043007.0000 61975559.0000 120483679.0000 34881388.0000 74172345.0000 27626130.0000 17230012.0000 63094476.0000 170152180.0000 25710392.0000 16249260.0000 13629568.0000 60918846.0000 68571583.0000 42172621.0000 25031999.0000 55026433.0000 48201599.0000 79903963.0000 36943066.0000 66166.0000 66069.5000 22875.0000 267030.0000 252282.5000 1362702.5000 28421.0000 Guanosine monophosphate 5785354.0000 7694720.0000 7042426.0000 11672627.0000 2892048.0000 2930760.0000 4482359.0000 5279476.0000 6465248.0000 4669177.0000 1972275.0000 5010237.0000 7507798.0000 4691315.0000 4415377.0000 2443272.0000 2374957.0000 2551900.0000 2184687.0000 4821053.0000 6375404.0000 1805821.0000 8833029.0000 7584572.0000 113833.0000 359504.0000 917389.0000 582224.0000 2157021.0000 2290791.0000 15776065.0000 14584837.0000 Histamine 335825472.0000 345959385.0000 494553390.0000 512960202.0000 273975997.0000 196143478.0000 185839556.0000 401543912.0000 653158180.0000 312159495.0000 323719203.0000 325383489.0000 210134134.0000 409162197.0000 316967061.0000 340029187.0000 266255874.0000 480676753.0000 273449382.0000 558901558.0000 701940869.0000 396126568.0000 366364755.0000 397739449.0000 9104873.0000 8310882.0000 5002344.0000 5219471.0000 5225577.0000 5901637.0000 15381797.0000 13120282.0000 Histidine 22338608581.0000 20339200626.0000 24139407966.0000 24942593660.0000 22031378412.0000 19713199478.0000 19302429238.0000 21395260898.0000 23277563156.0000 19877222559.0000 21938717064.0000 23598380324.0000 19881466843.0000 19941271912.0000 18026052536.0000 20928685089.0000 20608267525.0000 24513238501.0000 19621756353.0000 19854406384.0000 25439601238.0000 19422976622.0000 21702336522.0000 23969436554.0000 2259417938.0000 1869180424.0000 1232386939.0000 1218923775.0000 2397771603.0000 2267749537.0000 3525724099.0000 2983804719.0000 Hypotaurine 246558944.0000 191720012.0000 273680288.0000 137147093.0000 189587473.0000 129480233.0000 184411078.0000 110825218.0000 177594181.0000 149802929.0000 117456361.0000 149341941.0000 232192389.0000 150573923.0000 143193293.0000 129946565.0000 159468361.0000 124097545.0000 136439034.0000 128629288.0000 150797852.0000 137201175.0000 119521440.0000 209633590.0000 1029428.0000 1101379.0000 2306484.0000 2427693.0000 2330864.0000 2230316.0000 4085022.0000 3934125.0000 Imidazoleacetic acid 26523503.0000 22170538.0000 25901760.0000 32986592.0000 31925702.0000 14920095.0000 17791697.0000 17362113.0000 32827568.0000 16912909.0000 19075167.0000 22138313.0000 22670967.0000 21376235.0000 17885280.0000 12683861.0000 13237414.0000 18097007.0000 19401840.0000 20486145.0000 38546023.0000 25140679.0000 14056973.0000 10089659.0000 626687.0000 1267969.5000 2254498.0000 1421855.0000 954090.0000 2063285.0000 2215129.0000 1330971.0000 Indole 454388413.0000 427332855.0000 541827312.0000 466567839.0000 404398016.0000 350227909.0000 420259214.0000 422493816.0000 452153108.0000 378820027.0000 380788690.0000 389193172.0000 395689921.0000 418292339.0000 364889430.0000 409288953.0000 379468380.0000 427176711.0000 390513354.0000 440027236.0000 517347384.0000 416786458.0000 412621717.0000 434774240.0000 78725474.0000 76362975.0000 81693917.0000 73454866.0000 75235774.0000 77617718.0000 106735675.0000 97334251.0000 Indole-3-methyl acetate 30176562.0000 31304961.0000 35521617.0000 29229280.0000 23557322.0000 19488133.0000 24725222.0000 22888108.0000 27586819.0000 23955922.0000 20787201.0000 24258670.0000 22386790.0000 24324638.0000 20932647.0000 23755386.0000 22332786.0000 23481657.0000 21235787.0000 24771324.0000 30154651.0000 23566633.0000 24175486.0000 24018154.0000 3716136.0000 4134980.0000 3787772.0000 2887836.0000 2736137.0000 3393565.0000 6256131.0000 4398113.5000 Indoleacetaldehyde 813794.0000 799840.0000 661839.0000 651504.0000 788131.0000 614500.0000 660903.0000 624859.0000 531100.0000 581754.0000 588578.0000 575945.0000 837098.0000 656898.0000 431288.0000 559705.0000 596510.0000 511213.0000 601527.0000 760247.0000 609190.0000 508710.0000 578389.0000 672609.0000 5619607.0000 13935909.0000 10102358.0000 25735878.0000 15934003.0000 10751031.0000 18860549.0000 19334311.0000 Linoleic acid 85381052.0000 48739741.0000 73736407.0000 58783704.0000 64184519.0000 88851568.0000 56569120.0000 59536833.0000 53803731.0000 66056665.0000 49976465.0000 58913788.0000 78931741.0000 70841761.0000 60874449.0000 109872498.0000 107665341.0000 67321828.0000 64521118.0000 75735474.0000 69627631.0000 60886443.0000 48702400.0000 69141769.0000 39292362.0000 45473552.0000 28157274.0000 29459228.0000 30853104.0000 29536132.0000 32162744.0000 29174737.0000 Methionine 2672631604.0000 2479498145.0000 3059317129.0000 2743653840.0000 2387470775.0000 1920823713.0000 2511231497.0000 2189810459.0000 2658301343.0000 2101610851.0000 2247165367.0000 2094623954.0000 2334480128.0000 2383773459.0000 1948693169.0000 2256584933.0000 1974561765.0000 2494047720.0000 2096434649.0000 2264006657.0000 2758367457.0000 2289596467.0000 2073892436.0000 2462581923.0000 76681433.0000 104571403.0000 63372658.0000 61981247.0000 63605851.0000 65791806.0000 84672299.0000 80630171.0000 N6N6N6-Trimethyl-L-lysine 685625513.0000 1527222616.0000 2131101735.0000 1791245074.0000 1514751462.0000 1026058597.0000 1682790224.0000 1025823340.0000 1637040006.0000 997989958.0000 1139448010.0000 1478674242.0000 1463825279.0000 1308778793.0000 1110088582.0000 1158777937.0000 977527251.0000 1366830562.0000 1089846345.0000 1052268689.0000 1867356470.0000 1178558201.0000 1220758379.0000 1366168432.0000 45840282.0000 177000894.0000 22855107.0000 31125915.0000 39680160.0000 26783986.0000 63432905.0000 55094211.0000 N-Alpha-acetyllysine 40944759.0000 28388988.0000 41544914.0000 39533424.0000 37570140.0000 35366656.0000 30132963.0000 44309703.0000 35751691.0000 39029715.0000 42929325.0000 35085458.0000 36397196.0000 35228125.0000 50988788.0000 32381663.0000 34694036.0000 50207599.0000 51160225.0000 33889876.0000 36375457.0000 48815064.0000 25905529.0000 38365683.0000 2100197.0000 2855408.0000 14166227.0000 14790255.0000 10380660.0000 17346713.0000 33261645.0000 24437022.0000 Niacinamide 3897584531.0000 3808480439.0000 5019238929.0000 3539318953.0000 3606082574.0000 3280818069.0000 3805599938.0000 3492754555.0000 3533610137.0000 3206689048.0000 3281363473.0000 3533058016.0000 3782969426.0000 3599617855.0000 3237586536.0000 3470864307.0000 3544904272.0000 3319226239.0000 3134386673.0000 3239417668.0000 4033825535.0000 3432118775.0000 3157223046.0000 3369843641.0000 883118.0000 16397992.0000 27749668.0000 26936928.0000 25142770.0000 25458557.0000 25502480.0000 25639086.0000 Nicotinamide ribotide 1445286.0000 3439399.0000 3791126.0000 3904302.0000 3824091.0000 2565517.0000 2727661.0000 3129241.0000 3026755.0000 3664286.0000 3517805.0000 1817330.0000 3410234.0000 3880231.0000 2256606.0000 2839083.0000 2552440.0000 2019240.0000 1933246.0000 2551680.0000 4663981.0000 2424350.0000 4431169.0000 5549450.0000 Oleic acid 91405503.0000 48317101.0000 76375295.0000 51237498.0000 69100051.0000 93056167.0000 60807016.0000 61954640.0000 53979898.0000 74075423.0000 44976364.0000 52286341.0000 65198263.0000 66538583.0000 54509924.0000 115928235.0000 102483767.0000 67774428.0000 67967714.0000 92137955.0000 70189886.0000 61849985.0000 41958108.0000 57782941.0000 15295172.0000 16029397.0000 20872304.0000 19506304.0000 22755827.0000 19906986.0000 18739714.0000 18758562.0000 O-Phosphoethanolamine 2188424510.0000 1430867994.0000 1700209863.0000 2062958678.0000 738223575.0000 650447759.0000 592132008.0000 1227714009.0000 1292746147.0000 1087691206.0000 840160868.0000 404698878.0000 220780079.0000 1069310768.0000 891096726.0000 1115775591.0000 322478750.0000 1035466095.0000 674903202.0000 1217380573.0000 1449299455.0000 675543647.0000 1046186737.0000 1691745448.0000 19532.0000 16910435.0000 14703696.0000 Palmitoleic acid 33401796.0000 16786897.0000 20689480.0000 22185547.0000 18762739.0000 29743151.0000 20517659.0000 24881754.0000 18583415.0000 25792958.0000 15266754.0000 19682611.0000 14872902.0000 17944586.0000 19393674.0000 35827705.0000 26599662.0000 23026647.0000 24065516.0000 23093403.0000 24546728.0000 19556980.0000 13665184.0000 17239201.0000 3662621.0000 6669888.0000 253448.0000 308907.0000 5063725.0000 308299.0000 3050299.0000 6517536.0000 Pantothenic acid 135496075.0000 122053472.0000 133305683.0000 120841590.0000 100140919.0000 88359141.0000 126696167.0000 74868604.0000 100423829.0000 75528825.0000 73823800.0000 91636442.0000 120231333.0000 95258425.0000 78838727.0000 73634699.0000 68361140.0000 83852788.0000 76201893.0000 67813451.0000 114366305.0000 79343294.0000 86029346.0000 84245786.0000 7360944.0000 6526600.0000 192578.0000 3715714.0000 356535.0000 256326.0000 318016.0000 6210946.0000 Phenylalanine 9278512423.0000 9005337962.0000 11173531229.0000 9353328530.0000 8596965012.0000 6934902894.0000 8813659258.0000 8112643791.0000 9860610773.0000 7905637156.0000 8066989914.0000 7830330311.0000 8435935379.0000 8969349826.0000 7661966841.0000 8284793794.0000 7767648287.0000 8729103515.0000 8084687943.0000 8895606193.0000 10678639812.0000 8734768620.0000 8131870550.0000 8890249131.0000 1046980998.0000 1361312762.0000 1040018478.0000 1011801142.0000 995745443.0000 984065330.0000 1459552653.0000 1349927958.0000 Phenylethylamine 20769395.0000 22687415.0000 22191917.0000 22758055.0000 19230636.0000 20372151.0000 21788136.0000 20675212.0000 21040978.0000 21615132.0000 22331745.0000 20368874.0000 22881749.0000 21943183.0000 19057533.0000 22001338.0000 22647635.0000 21969618.0000 19123069.0000 21544885.0000 21874033.0000 21935333.0000 20610774.0000 23461365.0000 1481937.0000 1376264.0000 5839364.0000 2651097.0000 1862362.0000 6051644.0000 2379643.0000 3295189.0000 Phenylpyruvic acid 712085187.0000 697855344.0000 789878341.0000 709012944.0000 664183640.0000 563479490.0000 706641398.0000 621788130.0000 720993028.0000 572297261.0000 638534330.0000 618044283.0000 617527831.0000 654648228.0000 595420454.0000 630250264.0000 597699553.0000 664655008.0000 588420429.0000 667192106.0000 754242407.0000 620018712.0000 611442071.0000 696971457.0000 89006394.0000 95013324.0000 106140830.0000 102143589.0000 107475630.0000 101759383.0000 128087543.0000 123381503.0000 Proline 11899888047.0000 11646551461.0000 15083828107.0000 13961959193.0000 12023663842.0000 10982590713.0000 12370571789.0000 11611682882.0000 14740232315.0000 10682779717.0000 14060991557.0000 11786561868.0000 11730214970.0000 13180004109.0000 11805381057.0000 12537051969.0000 11053933642.0000 13541118732.0000 12745459123.0000 11636415372.0000 13459617817.0000 12716550396.0000 11259426906.0000 12679940038.0000 1242808632.0000 2061285271.0000 1432545974.0000 1396061235.0000 1439172827.0000 1395044640.0000 2352492852.0000 2996632891.0000 Pyridoxal 13585058.0000 13325576.0000 17680697.0000 13522537.0000 1144272.0000 16287074.0000 12726828.0000 12318781.0000 10886408.0000 9787123.0000 13491676.0000 9911456.0000 1378189.0000 10839372.0000 10276717.0000 8411840.0000 14363172.0000 13683042.0000 9010752.0000 11252929.0000 13072495.0000 14745391.0000 12203135.0000 16189778.0000 783756.0000 658585.0000 709265.0000 650895.0000 785168.0000 924124.0000 1159130.0000 831932.0000 Pyridoxamine 18697434.0000 18955392.0000 25043598.0000 18326120.0000 14805125.5000 12027414.0000 13503223.0000 29258696.0000 21315971.0000 29689451.0000 28277559.0000 14194484.0000 18917330.0000 21026368.0000 16453501.0000 25599538.0000 22671242.0000 14171169.0000 17959466.0000 16805856.0000 22311576.0000 10543421.0000 30325312.0000 21341247.0000 18447752.0000 23938582.0000 7568627.0000 7640229.0000 7782280.0000 7161215.0000 Quinoline 1071968.0000 1133668.0000 1330975.0000 1167098.0000 15822612.0000 14661906.0000 1141846.0000 17689457.0000 16710633.0000 16931104.0000 13346723.0000 16536360.0000 12591137.0000 15377376.0000 40158778.0000 20676869.0000 15974061.0000 12576067.0000 12006171.0000 21623818.0000 19789160.0000 25243757.0000 22469990.0000 19195296.0000 6948311.0000 8799017.0000 24356015.0000 24390361.0000 25392587.0000 24339463.0000 27110641.0000 29967981.0000 Riboflavin 28464774.0000 25954684.0000 37050534.0000 23828419.0000 27095043.0000 23503182.0000 29386084.0000 21132777.0000 21360675.0000 20253497.0000 17569625.0000 23001300.0000 26326956.0000 30564814.0000 19139191.0000 20356257.0000 20304718.0000 22915350.0000 21354132.0000 21251391.0000 25608829.0000 20343214.0000 22616375.0000 20109232.0000 124194.0000 364718.0000 120954.5000 536.5000 3607.0000 44083.0000 S-Adenosylhomocysteine 38574887.0000 27123245.0000 30383546.0000 30109726.0000 24056113.0000 23159242.0000 29591584.0000 29657004.0000 19487933.0000 23438909.0000 26674449.0000 33074520.0000 34087148.0000 31295662.0000 40949150.0000 21785070.0000 25189732.0000 18532220.0000 16693860.0000 31324061.0000 29456981.0000 22448340.0000 31930212.0000 17029907.0000 Serine 2576515195.0000 2206335452.0000 2799324777.0000 2569605502.0000 2384890118.0000 1796960884.0000 2489437076.0000 1858113491.0000 2467178357.0000 1835589672.0000 1892455785.0000 2077445542.0000 2229015234.0000 2135540386.0000 1796940207.0000 1935302653.0000 1738982512.0000 2273635604.0000 1771251439.0000 1895683720.0000 2605570412.0000 2064868992.0000 1950849184.0000 2292527262.0000 82288610.0000 109608002.0000 98097011.0000 97291666.0000 96155911.0000 96195487.0000 212412693.0000 187244001.0000 Serotonin 677206.0000 920983.0000 830343.0000 593250.0000 637350.0000 662555.0000 740081.0000 591099.0000 595110.0000 655009.0000 661421.0000 596510.0000 943968.0000 727343.0000 680343.0000 575718.0000 696639.0000 579924.0000 596150.0000 623720.0000 856002.0000 659462.0000 415220.0000 584624.0000 116084597.0000 149622885.0000 207613226.0000 210152328.0000 199046665.0000 190420900.0000 212258578.0000 245052472.0000 Sphinganine 55251742.0000 60645069.0000 41282537.0000 35971003.0000 36827127.0000 51891335.0000 40396957.0000 50798488.0000 56962963.0000 42040573.0000 39729351.0000 47865977.0000 46855970.0000 48051357.0000 54662301.0000 47177231.0000 59419814.0000 41909227.0000 57525406.0000 50898724.0000 39677878.0000 49788486.0000 39555546.0000 49822810.0000 2372296.0000 2972841.0000 23719142.0000 27502147.0000 20366277.0000 20919503.0000 15866639.0000 15029148.0000 Stachyose 125283074.0000 96601197.0000 161044117.0000 130758246.0000 115033824.0000 63569669.0000 110689234.0000 74455721.0000 115678466.0000 70355058.0000 94815617.0000 98318095.0000 135016864.0000 96306374.0000 76993361.0000 72062066.0000 61254430.0000 103814142.0000 55198699.0000 84955603.0000 97287962.0000 78194686.0000 88588797.0000 96542637.0000 234516.5000 108532.0000 1188853.0000 1078736.5000 1785485.0000 834155.0000 853935.0000 Taurine 2331304998.0000 2110450772.0000 2350655737.0000 2134222043.0000 1802613052.0000 2227790194.0000 2182707069.0000 2306816922.0000 1885003979.0000 2319970602.0000 2476281385.0000 1907084080.0000 2048889491.0000 1924248716.0000 2213706933.0000 2285354656.0000 2561351159.0000 2015795398.0000 2288468787.0000 2358078680.0000 2034938655.0000 2215787365.0000 2029807448.0000 1752048795.0000 13319369.0000 11160917.0000 27554344.0000 27994830.0000 27817269.0000 26439483.0000 52164096.0000 46086059.0000 Trigonelline 225364373.0000 148818767.0000 174783762.0000 185809537.0000 193456523.0000 251899482.0000 129755630.0000 306049483.0000 206467652.0000 187714226.0000 315971214.0000 227863141.0000 192043244.0000 236018534.0000 230610228.0000 202672868.0000 276378703.0000 228273471.0000 201962869.0000 283265630.0000 149034869.0000 317311015.0000 219005393.0000 269320190.0000 77551355.0000 93046298.0000 132256913.0000 131524907.0000 133288942.0000 130992527.0000 195787831.0000 191683610.0000 Tryptophan 1332839094.0000 1249788703.0000 1604525970.0000 1246281478.0000 1166336496.0000 967354075.0000 1201566550.0000 1102192859.0000 1385837888.0000 1071096746.0000 1073884866.0000 1038387004.0000 1126243411.0000 1224888900.0000 1041453246.0000 1156747968.0000 1066838681.0000 1208370386.0000 1186392622.0000 1297963764.0000 1445697824.0000 1254542437.0000 1093049784.0000 1239147594.0000 578229904.0000 733846373.0000 567734933.0000 553456872.0000 500475120.0000 510031902.0000 684090720.0000 641869857.0000 Tyrosine 2277945814.0000 2083927443.0000 2673226421.0000 2286116532.0000 2030703200.0000 1641277503.0000 2133788349.0000 1871201469.0000 2269462363.0000 1808656729.0000 1892092790.0000 1900554572.0000 1869901609.0000 1989419594.0000 1720154321.0000 1961872242.0000 1847118406.0000 2176117279.0000 1937271328.0000 2048368209.0000 2458303319.0000 1996060195.0000 1938289391.0000 2094162233.0000 208315343.0000 239515018.0000 231832176.0000 231371709.0000 231153370.0000 226863631.0000 296459935.0000 295329880.0000 Uracil 30720693.0000 30094494.0000 35635925.0000 29232256.0000 29849852.0000 31450721.0000 29490973.0000 33680593.0000 29693951.0000 29556506.0000 28439406.0000 31496203.0000 29122013.0000 27459268.0000 21903398.0000 32444552.0000 40572454.0000 31265422.0000 27956454.0000 28716967.0000 37181688.0000 29621773.0000 28791814.0000 29601688.0000 645620.0000 1042071.0000 3153584.0000 2947309.0000 1392830.0000 2833538.0000 4339302.0000 1654295.0000 Uric acid 64573847.0000 50988385.0000 59714597.0000 49704529.0000 45982272.0000 40060052.0000 48756951.0000 47481801.0000 52477800.0000 44599125.0000 51838173.0000 43954200.0000 47601718.0000 35079523.0000 42052474.0000 39347274.0000 41936882.0000 48109978.0000 34828596.0000 42989511.0000 54488246.0000 41678871.0000 44182075.0000 57957368.0000 5924198.0000 13205221.0000 3544053.0000 2966588.0000 4065613.0000 3821564.0000 7154781.0000 7581685.0000 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 1-Methylhistidine 170.0924099 3-Sulfinoalanine 154.0169542 5-Hydroxyindoleacetic acid 192.0654787 Acetylcarnitine 204.1230664 Benzoic acid 123.0440412 Bilirubin 585.2703916 Biliverdin 583.2548731 Caffeine 195.0876842 Cholic acid 409.2962251 Citicoline 489.114411 Citrulline 176.1029735 Cortisol 363.2162499 Creatine 132.0767293 Creatinine 114.0662035 Cystathionine 223.0747147 Cystine 241.0310091 Cytidine 244.0927147 Cytidine 23-cyclic phosphate 306.0491049 Cytidine monophosphate 324.0591193 Cytosine 112.0505266 dCMP 308.0640711 Docosahexaenoic acid 329.247386 Epinephrine 184.0967379 Gamma-Linolenic acid 279.2316443 Glucosamine 180.0866144 Glutamic acid 148.0603716 Glutamine 147.0763664 Glutathione 308.0908594 Guanosine monophosphate 364.0644389 Histamine 112.0869138 Histidine 156.0767858 Hypotaurine 110.0270401 Imidazoleacetic acid 127.0502027 Indole 118.0650787 Indole-3-methyl acetate 190.0861984 Indoleacetaldehyde 160.0756889 Linoleic acid 281.2473167 Methionine 150.0583725 N6N6N6-Trimethyl-L-lysine 189.1597961 N-Alpha-acetyllysine 189.1233383 Niacinamide 123.0552269 Nicotinamide ribotide 335.063814 Oleic acid 283.2629176 O-Phosphoethanolamine 142.0264662 Palmitoleic acid 255.2316811 Pantothenic acid 220.1178602 Phenylalanine 166.0862443 Phenylethylamine 122.0963504 Phenylpyruvic acid 165.0546579 Proline 116.0705916 Pyridoxal 168.0654952 Pyridoxamine 169.097198 Quinoline 130.0651581 Riboflavin 377.1453536 S-Adenosylhomocysteine 385.1285607 Serine 106.0498722 Serotonin 177.1022387 Sphinganine 302.3051246 Stachyose 667.2282214 Taurine 126.0219675 Trigonelline 138.0549598 Tryptophan 205.097131 Tyrosine 182.0811967 Uracil 113.0346156 Uric acid 169.0356074 METABOLITES_END #END