#METABOLOMICS WORKBENCH Lxu_20240904_094400 DATATRACK_ID:5164 STUDY_ID:ST003459 ANALYSIS_ID:AN005683 PROJECT_ID:PR002122 VERSION 1 CREATED_ON September 4, 2024, 7:33 pm #PROJECT PR:PROJECT_TITLE Early Metabolic Shifts in the Sepsis: Insights from Presymptomatic Patients and PR:PROJECT_TITLE In Vivo Models. PR:PROJECT_SUMMARY Metabolomics of human serum to support understanding of early metabolic shift in PR:PROJECT_SUMMARY presymptomatic sepsis patients and further confirmed in in vivo model. PR:INSTITUTE Leibniz Institute for Natural Product Research and Infection Biology Hans Knöll PR:INSTITUTE Institute PR:DEPARTMENT Microbiome Dynamics PR:LAST_NAME XU PR:FIRST_NAME LINLIN PR:ADDRESS Beutenbergstraße 11a, Jena, Thuringia, 07745, Germany PR:EMAIL Lin-Lin.Xu@hki-jena.de PR:PHONE +4936415321265 #STUDY ST:STUDY_TITLE Metabolomics of mice liver to support understanding of early metabolic shift in ST:STUDY_TITLE presymptomatic sepsis patients. (Part5 mice liver metabolite) ST:STUDY_SUMMARY Sepsis, a life-threatening organ dysfunction caused by a dysregulated response ST:STUDY_SUMMARY to infection, is a critical medical condition with significant global impact, ST:STUDY_SUMMARY responsible for 48.9 million cases and 11 million deaths annually. Metabolic ST:STUDY_SUMMARY dysregulation in sepsis is a critical determinant of disease outcome, yet most ST:STUDY_SUMMARY studies focus on patients after severe illness onset, comparing septic versus ST:STUDY_SUMMARY non-septic groups or survivors versus non-survivors. To truly understand this ST:STUDY_SUMMARY complex disease, it is essential to investigate early metabolic shifts, ST:STUDY_SUMMARY capturing the transition from simple infection to sepsis. Our untargeted ST:STUDY_SUMMARY metabolome analysis of liver tissues from mice model revealed early septic ST:STUDY_SUMMARY biomarkers in liver. ST:INSTITUTE Leibniz Institute for Natural Product Research and Infection Biology Hans Knöll ST:INSTITUTE Institute ST:DEPARTMENT Microbiome Dynamics ST:LAST_NAME XU ST:FIRST_NAME LINLIN ST:ADDRESS Beutenbergstraße 11a, Jena, Thuringia, 07745, Germany ST:EMAIL Lin-Lin.Xu@hki-jena.de ST:PHONE +4936415321265 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS Bl6J_23_0194 SA020910 Sample source:Liver | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-026-SA020910_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-026-SA020910_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0200 SA020942 Sample source:Liver | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-025-SA020942_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-025-SA020942_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0204 SA020970 Sample source:Liver | Group:CLP (24h) / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-029-SA020970_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-029-SA020970_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0271 SA021005 Sample source:Liver | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-033-SA021005_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-033-SA021005_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0190 SA020889 Sample source:Liver | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-015-SA020889_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-015-SA020889_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0196 SA020917 Sample source:Liver | Group:Sham / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-020-SA020917_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-020-SA020917_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0272 SA021012 Sample source:Liver | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-012-SA021012_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-012-SA021012_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0269 SA020991 Sample source:Liver | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-022-SA020991_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-022-SA020991_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0198 SA020929 Sample source:Liver | Group:Sham / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-013-SA020929_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-013-SA020929_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0193 SA020903 Sample source:Liver | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-021-SA020903_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-021-SA020903_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0189 SA020882 Sample source:Liver | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-031-SA020882_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-031-SA020882_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0197 SA020924 Sample source:Liver | Group:CLP (24h) / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-010-SA020924_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-010-SA020924_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0270 SA020998 Sample source:Liver | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-032-SA020998_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-032-SA020998_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0273 SA021019 Sample source:Liver | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-011-SA021019_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-011-SA021019_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0202 SA020956 Sample source:Liver | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-027-SA020956_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-027-SA020956_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0268 SA020984 Sample source:Liver | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-017-SA020984_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-017-SA020984_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0192 SA020896 Sample source:Liver | Group:CLP (24h) / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-018-SA020896_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-018-SA020896_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0199 SA020935 Sample source:Liver | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-034-SA020935_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-034-SA020935_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0203 SA020963 Sample source:Liver | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-028-SA020963_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-028-SA020963_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0201 SA020949 Sample source:Liver | Group:Sham / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-014-SA020949_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-014-SA020949_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0267 SA020977 Sample source:Liver | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-019-SA020977_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-019-SA020977_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0274 SA021026 Sample source:Liver | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-024-SA021026_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-024-SA021026_pos.mzML SUBJECT_SAMPLE_FACTORS NA Blank_PB Sample source:blank | Group:Blank RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-045-Blank_PB_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-045-Blank_PB_pos.mzML SUBJECT_SAMPLE_FACTORS NA Blank_004 Sample source:blank | Group:Blank RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-044-Blank_004_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-044-Blank_004_pos.mzML SUBJECT_SAMPLE_FACTORS NA QC_001 Sample source:Liver | Group:QC RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-006-QC_001_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-006-QC_001_pos.mzML SUBJECT_SAMPLE_FACTORS NA QC_005 Sample source:Liver | Group:QC RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-016-QC_005_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-016-QC_005_pos.mzML SUBJECT_SAMPLE_FACTORS NA Blank_001 Sample source:blank | Group:Blank RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-003-Blank_001_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-003-Blank_001_pos.mzML SUBJECT_SAMPLE_FACTORS NA QC_007 Sample source:Liver | Group:QC RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-030-QC_007_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-030-QC_007_pos.mzML SUBJECT_SAMPLE_FACTORS NA Blank_002 Sample source:blank | Group:Blank RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-005-Blank_002_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-005-Blank_002_pos.mzML SUBJECT_SAMPLE_FACTORS NA Blank_003 Sample source:blank | Group:Blank RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-039-Blank_003_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-039-Blank_003_pos.mzML SUBJECT_SAMPLE_FACTORS NA QC_006 Sample source:Liver | Group:QC RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-023-QC_006_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-023-QC_006_pos.mzML SUBJECT_SAMPLE_FACTORS NA QC_008 Sample source:Liver | Group:QC RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-035-QC_008_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-035-QC_008_pos.mzML SUBJECT_SAMPLE_FACTORS NA QC_004 Sample source:Liver | Group:QC RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-009-QC_004_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-009-QC_004_pos.mzML SUBJECT_SAMPLE_FACTORS NA QC_009 Sample source:Liver | Group:QC RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-041-QC_009_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-041-QC_009_pos.mzML #COLLECTION CO:COLLECTION_SUMMARY Mice tissue samples were collected from our in vivo mice model and frozen at -80 CO:COLLECTION_SUMMARY °C. Samples were shipped to MS-OMICS for metabolomic analysis. CO:SAMPLE_TYPE Liver #TREATMENT TR:TREATMENT_SUMMARY Approximately 30% of the cecum was ligated and punctured twice with a 23 Gauge TR:TREATMENT_SUMMARY (G) needle. A small amount of faeces was extruded and the cecum was placed back TR:TREATMENT_SUMMARY into the abdominal cavity. All animals received 40 mL/kg saline s.c. directly TR:TREATMENT_SUMMARY after the procedure and once 25mg/kg s.c. Imipenem/Cilastatin after 6 hours. TR:TREATMENT_SUMMARY This model is associated with a 14-day mortality of 30%, closely mimicking the TR:TREATMENT_SUMMARY clinical situation. Animals were orally gavaged with 500mg/kg 12C-Serin (Sigma) TR:TREATMENT_SUMMARY or 13C-Serin (CLM-1574-H-0.25 Serine-L (13C3 99%13C), Euroisotope, Germany) in TR:TREATMENT_SUMMARY 10mL/kg drinking water or drinking water only (vehicle) 6 and 18 hours after TR:TREATMENT_SUMMARY CLP98,99. After 24 hours, the animals are then perfused with ice cold PBS and TR:TREATMENT_SUMMARY organs were harvested, snap frozen and stored at -80° until further analysis. TR:TREATMENT_SUMMARY Sham animals underwent exactly to the same procedures except for the CLP. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY To prepare samples for semi-polar metabolites extraction, the different tissue SP:SAMPLEPREP_SUMMARY samples were weighted and transferred to Eppendorf tubes. Ceramic beads and SP:SAMPLEPREP_SUMMARY precooled methanol/water (1:2) were added. All tubes were placed in a pre-cooled SP:SAMPLEPREP_SUMMARY (-20°C) bead beater and homogenized (4 x 30 sec., 30 Hz) followed by SP:SAMPLEPREP_SUMMARY ultrasonication (5 min). After centrifugation (18000 RCF, 5 min, 4°C), the SP:SAMPLEPREP_SUMMARY supernatant was collected. The sample pellet was reextracted as described above. SP:SAMPLEPREP_SUMMARY The two extract supernatants were pooled and passed through a phosphor removal SP:SAMPLEPREP_SUMMARY cartridge (Phree filter plates). A precise aliquot of the extract was evaporated SP:SAMPLEPREP_SUMMARY to dryness under a gentle stream of nitrogen, before reconstitution with 10% SP:SAMPLEPREP_SUMMARY Eluent B in Eluent A. All Samples were diluted 5 times in mobile phase eluent A SP:SAMPLEPREP_SUMMARY and stable isotope labelled standards were added before analysis. Mouse serum SP:SAMPLEPREP_SUMMARY (50 μl) was diluted with a mixture of acetonitrile and methanol (200 μl 1:1 SP:SAMPLEPREP_SUMMARY v/v). The extract was then passed through a phosphor removal cartridge (Phree, SP:SAMPLEPREP_SUMMARY Phenomenex). An aliquot (100 μl) was transferred into a high recovery HPLC vial SP:SAMPLEPREP_SUMMARY and the solvent was removed under a gentle flow of nitrogen. Extracts were SP:SAMPLEPREP_SUMMARY reconstituted in a mobile phase mixture (100 μl, 10%B in 90%A). To ensure SP:SAMPLEPREP_SUMMARY high-quality sample preparation, a quality control sample (QC sample) was SP:SAMPLEPREP_SUMMARY prepared by pooling small equal aliquots from each sample, to create a SP:SAMPLEPREP_SUMMARY representative average of the entire set. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Waters ACQUITY UPLC HSS T3 (150 x 2.1mm,1.8um) CH:SOLVENT_A 100% water; 10 mM ammonium formate; 0.1% formic acid CH:SOLVENT_B 100% methanol; 10 mM ammonium formate; 0.1% formic acid CH:FLOW_GRADIENT 0-2 min: 0 % B, 4 min 35% B, 6-14 min 90% B, 14.1-15 min 0% B. CH:FLOW_RATE 0.3mL/min CH:COLUMN_TEMPERATURE 30 #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME MS-Omics, Denmark AN:ANALYSIS_PROTOCOL_FILE Doneanu_etal.pdf #MS MS:INSTRUMENT_NAME Orbitrap Exploris 240 MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Semi-polar metabolite profiling was performed by MS-Omics (Vedbæk, Denmark). MS:MS_COMMENTS The analysis was carried out using a Vanquish LC (Thermo Scientific) coupled to MS:MS_COMMENTS a Orbitrap Exploris 240 MS (Thermo Scientific). The UHPLC was performed using an MS:MS_COMMENTS adapted version of the protocol described by Doneanu et al . An electrospray MS:MS_COMMENTS ionization interface was used as ionization source. Analysis was performed in MS:MS_COMMENTS positive and negative ionization mode under polarity switching. Metabolomics MS:MS_COMMENTS processing was performed untargeted using Compound Discoverer 3.3 (Thermo MS:MS_COMMENTS Scientific) and Skyline 22.2 (MacCoss Lab Software) for peak picking and feature MS:MS_COMMENTS grouping, followed by an in-house annotation and curation pipeline written in MS:MS_COMMENTS MatLab (2022b, MathWorks). Identification of compounds were performed at four MS:MS_COMMENTS levels; Level 1: identification by retention times (compared against in-house MS:MS_COMMENTS authentic standards), accurate mass (with an accepted deviation of 3ppm), and MS:MS_COMMENTS MS/MS spectra, Level 2a: identification by retention times (compared against MS:MS_COMMENTS in-house authentic standards), accurate mass (with an accepted deviation of MS:MS_COMMENTS 3ppm). Level 2b: identification by accurate mass (with an accepted deviation of MS:MS_COMMENTS 3ppm), and MS/MS spectra, Level 3: identification by accurate mass alone (with MS:MS_COMMENTS an accepted deviation of 3ppm). The data have been normalized to the QC samples MS:MS_COMMENTS to remove systematic drift over the analysis sequence. The normalization is MS:MS_COMMENTS performed using linear regression for the QC’s within each analytical batch MS:MS_COMMENTS with signal = a*injection number – b. Each value is then normalized with: MS:MS_COMMENTS normSignal = average(all QC samples)*(signal – injection number*a)/b. This is MS:MS_COMMENTS done independently for each compound. MS:MS_RESULTS_FILE ST003459_AN005683_Results.txt UNITS:Normalized peak area Has m/z:Neutral masses Has RT:Yes RT units:Minutes #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Normalized peak area MS_METABOLITE_DATA_START Samples SA020882 SA020889 SA020896 SA020903 SA020910 SA020917 SA020924 SA020929 SA020935 SA020942 SA020949 SA020956 SA020963 SA020970 SA020977 SA020984 SA020991 SA020998 SA021005 SA021012 SA021019 SA021026 Factors Sample source:Liver | Group:CLP (24h) / 13C-Serin Sample source:Liver | Group:CLP (24h) / 13C-Serin Sample source:Liver | Group:CLP (24h) / Vehicle Sample source:Liver | Group:Sham / 13C-Serin Sample source:Liver | Group:Sham / 13C-Serin Sample source:Liver | Group:Sham / Vehicle Sample source:Liver | Group:CLP (24h) / Vehicle Sample source:Liver | Group:Sham / Vehicle Sample source:Liver | Group:CLP (24h) / 13C-Serin Sample source:Liver | Group:CLP (24h) / 13C-Serin Sample source:Liver | Group:Sham / Vehicle Sample source:Liver | Group:Sham / 13C-Serin Sample source:Liver | Group:Sham / 13C-Serin Sample source:Liver | Group:CLP (24h) / Vehicle Sample source:Liver | Group:CLP (24h) / 12C-Serin Sample source:Liver | Group:CLP (24h) / 12C-Serin Sample source:Liver | Group:Sham / 12C-Serin Sample source:Liver | Group:Sham / 12C-Serin Sample source:Liver | Group:Sham / 12C-Serin Sample source:Liver | Group:Sham / 12C-Serin Sample source:Liver | Group:CLP (24h) / 12C-Serin Sample source:Liver | Group:CLP (24h) / 12C-Serin 3'-Adenosine monophosphate (3'-AMP) 525521.603753216 577301.32946951 290377.514627564 352238.103888551 507222.56252549 317071.660169684 499893.862628761 354782.519827643 278852.258748638 344363.221818543 359278.894326918 145873.138138876 307938.703355805 262692.031501702 101617.066347505 145070.890902933 146117.436196137 335206.123420408 461834.129235497 343122.900897367 395978.998368509 276253.735199129 Acetylcarnitine 218309008 144884720 115077368 78102128 44984004 16048938 339908736 21272218 73004208 153189456 35134348 9984441 28436422 72263528 51926400 86014528 18813182 65194520 140610000 57360588 144131424 42551984 Adenosine 10123941 16578506 6951273 9770927 23977240 9063749 8267594 9724985 7149795 9107369 13656995 10612628 8823084 7062549 8377341 9388167 8874482 10109105 13756371 10332528 13512892 8939025 Allopurinol 123690968 111363392 93305176 140778144 134229248 144389360 131438248 148927776 97398488 79909176 144049520 128549120 124167176 100820912 84913776 97919376 110681328 134361920 145675152 135454368 120149320 95800384 Arginine 80016072 35911548 25320858 60981916 30481584 56716488 53371592 13937397 11751462 38705736 109073448 36947764 114782920 4850037 2377153 2865001 17382162 92417136 111048064 59724240 30219664 8568863 Betaine 1012444219.30313 820201610.818958 661375139.466083 493724426.141491 804852554.886749 996222300.296616 726400428.220649 593380642.339514 447649482.548579 543043034.182653 1048162267.97861 245766980.040706 726774303.499967 521123675.253334 357117600.350422 423207953.001191 266910615.755412 699123683.688591 435817751.161974 354479320.386087 324495757.043846 149266943.882594 Carnitine 1280686080 1340681472 965278272 1415205760 795104832 770178304 1234967040 707436032 740652736 910414080 550266496 611702720 819776896 808096064 321678144 318339872 266099472 513087456 597224896 455565760 712435968 677938048 Carnosine 7840330 4723918 3383789 6456390 4917848 4769458 6478927 1592149 1072322 3041462 5996575 1819920 7467220 561348 334582 274628 1025556 6177460 6999987 3774391 2716742 1216956 Choline 716418920.080352 532681690.755872 519453709.313638 617541321.678543 508871226.723951 476213023.459981 741653678.790433 521315141.245631 561175468.982235 535388570.09805 486137207.557213 386197986.405087 534048619.670461 427432791.032277 287728284.678244 310741172.756425 455813343.431617 668312920.268281 792119933.744104 574770657.364877 719660996.419348 600571262.373288 Cytidine 3336508.74927527 3425120.99151605 838552.922651169 2187892.45930666 9097456.33607672 1606806.37688375 2660069.47886651 4063610.74908778 1199936.00032666 1243537.95905612 1590734.66454417 1212327.79203192 1667974.4478432 969383.053008736 2886380.20912893 4136979.00706493 858827.15751474 1438926.936474 2328606.47958993 1660710.79472739 5637657.76995566 740238.795520693 Glutamine 83915624 46229020 34977708 66655012 49762468 85731392 87687488 42492376 32115628 52455580 98645808 72380736 75019168 39375752 19924380 22003034 56454224 88616128 111475600 86493216 67643048 42030620 Glutathione 584620 1059042 4159850 588952 1737076 9331326 6421663 1550884 599728 2909877 4079883 1228583 5993347 809833 697797 619686 9672417 7215079 3316199 8377005 1184958 1218386 Guanosine 1615906 2957264 743625 1519285 6153639 587535 776587 577325 865509 1069697 821574 842575 964500 570212 254927 235280 240316 765314 1039205 779599 878987 412723 Histidine 794891949.472252 832973152.718653 673479129.478133 531943866.399573 399472114.938377 515644458.084136 759392960.197295 376500244.422484 651279863.944795 766594351.458566 357323702.953175 302958239.635771 515720418.04481 402967553.009665 250640233.272085 321990194.52911 196940506.66918 414596601.676368 446335536.669373 375956027.859612 604597912.672128 425447378.819996 Hypoxanthine 192851552 186249584 151473824 197013328 175790336 162733040 180060624 179016400 145061392 134350752 142109552 147849072 145232688 146320976 120158304 120046112 119110136 142485424 154218512 156765136 190206112 164635328 Indole-3-acrylic acid 53381421.9365564 56712723.1689245 24542595.2845183 55789308.697317 33247338.7794195 23816127.4740675 36380362.265179 18437530.4267268 27949038.3794316 29014783.8430794 42150789.2772672 23482696.5655533 42780936.8303544 12667608.7971875 7154814.04996787 6541474.8117237 9039553.30006146 40408771.3672386 44781719.6970213 29142074.1482676 35297000.5365906 17074653.4617035 Inosine 153439709.405119 133100374.056802 87986828.6799994 166301288.586256 139406043.259534 141063204.574955 147166015.214769 152074944.162787 94124267.282102 85077126.7537623 156061938.534201 135417608.707735 129635028.200901 95934954.3900576 72314259.0458158 81720394.3382066 95440896.7483411 130744310.295761 154710069.462403 145969070.928794 124970868.251411 81547310.266497 Isoleucine 29632778 34590828 14612488 33512334 23711274 18208808 21652984 16839270 13602874 16183172 20296032 12814521 28507692 7752054 5151609 5412119 8761900 21644992 21405778 16760152 18799628 9778224 Leucine 128890552 139802640 53406888 129437632 80581704 61884364 74971512 53951476 47466064 62343580 80765808 48074584 103672776 28049878 14838978 16393377 22749572 79102472 91601640 60196832 74002776 34287596 N1-Methyl-2-pyridone-5-carboxamide 3542720 1557836 2336498 425795 1297370 871260 3904794 774460 1631619 3183655 1260594 1850894 947234 2134993 3257770 3252006 2610075 1800724 3129766 1493299 2417164 5480081 N-Acetylglutamic acid 18463962 919503 611517 730615 260583 266293 742624 343220 531090 408416 318649 219086 810536 316074 1199106 1101841 60047 362563 403482 216917 1647569 338404 N-Acetylglutamine 7412271 1099446 1524188 2020589 964300 2109092 4185414 957878 830140 2169602 3009331 2332343 1871251 2612500 1412666 1357111 1402705 3050129 4594075 2384408 4290899 2228546 N-Acetylhistidine 9581509 2157759 3114711 1668798 1596887 2067554 4750317 1202138 2502578 2418921 3629199 1005994 2831456 2191348 2689331 3317363 992680 2750929 2752261 1968443 5341132 2487636 N-Acetylmannosamine 16442820.3691123 15586792.7572259 12125737.3373688 11273956.5197555 10830654.2805841 8254724.58862908 21927270.0615387 10440486.5749315 9894405.85754327 13186512.1644526 11382295.8098285 7494586.26249602 12307506.0989936 7394527.39236639 4281319.57675888 5052557.41097141 5408256.69432475 10288041.4058988 13653418.9127492 11710849.8040462 11224571.9396157 10522839.3215011 N-Acetylmethionine 1779290 1428740 874292 1350221 624691 597777 1104133 316705 460350 1927168 3424926 967177 2685794 239370 90090 102905 241654 3811069 4955892 2399122 1416539 280253 Nicotine amide 390148032 459178944 348063520 422365632 396775776 408510144 487366080 397469888 330395232 315585344 409163264 337180608 387699712 276326272 180780032 184036704 297690112 401288544 437683904 399336000 347274112 312070208 Nicotinic acid 278094 727138 524157 266671 179588 263781 755877 260311 420033 331440 230843 310936 468466 206098 145300 151501 318318 422635 430463 342178 249824 409963 Phosphocholine 663442168.082299 749033654.524976 609232663.158152 413742069.982419 290013538.579384 412997609.636499 678680352.41040206 294902200.450307 596277444.862145 711868012.69906 244458478.636435 228778643.424601 406087441.787281 337273365.2867 214072411.906614 272370828.816915 136554025.500615 302329544.559222 321611431.261202 309837705.220728 543527587.956302 367813440.27204 Proline 222849216 274062752 165831728 243246832 180037088 180925920 220439072 167618784 160050128 161292208 141488768 132111568 237769024 97328392 74205856 75016984 94438616 177292960 175319456 136990208 170235952 120397344 Propionylcarnitine 41027020 140817264 56620100 81879648 48835804 18023876 86541704 41525908 60280912 51736588 5697089 5957763 38999688 27574262 8869383 6779633 1122791 6539701 10348540 4894233 11261795 9163837 Pyroglutamic acid 37625740 34364840 23552318 31688408 41293852 14697752 32139892 18057732 18973232 27244010 31487442 20126820 30561914 20002992 6317856 5533137 9559870 26754642 39827164 24371694 19929224 26074268 Riboflavin 9117864.52159912 11985753.3934847 2798942.50519435 9374953.52317064 4848757.75184852 2321235.98259256 3678919.39762915 2889055.14462343 3528012.98253143 4569937.55629649 4271336.85007935 3691702.35003482 3471657.85068348 2106147.82817736 671374.917573593 848287.69501851 799057.395165122 3823695.60709367 4432279.47104029 3808231.58668595 4833871.51047588 2054153.69754684 Spermine 162664656.786755 261481602.380798 87360286.9236981 185846992.189531 226717172.126597 84925376.8270158 81286933.7075117 99096888.2994848 90065296.1653254 137869347.549779 63811512.1570021 87447648.2889901 112396705.081905 84355964.2457442 45836215.4992565 58735376.9448627 21347355.5156961 69912355.845779 77077616.1371696 85398939.9699396 90465783.0655127 45110458.5797065 Thiamine 29853414 34086696 18485760 36460392 19581036 19789598 20383882 27379370 20773222 24860968 34619324 19586518 25864470 12309274 5207181 6288997 14198761 32264986 38562560 30249206 22726446 24078406 Trigonelline 4730356 8531530 18063440 2808913 3730902 14679153 21383612 4035036 7915698 11814409 9559295 2199981 10760936 2704373 2486162 2742561 4260511 7626092 9332617 7940412 4557649 2688505 Tryptophan 16063668 17609796 7390433 16259834 10059461 7186954 9484511 6039641 6551479 9358057 13357994 6585974 14296092 3440768 1866487 2186558 2817766 12489595 14271810 8606864 11000552 4317104 Urocanic acid 5339072 4692144 2501929 1337183 526697 685705 7824817 1003522 6353612 1490428 469993 239896 1337376 1249854 695609 472316 1333744 684137 919932 311616 4105962 11163711 Valine 52943758.61912 66835453.3258636 36866534.9923153 48105001.0842583 41119918.3764097 34511332.2740251 46520701.3355714 35146886.4965478 31360407.4426711 26683978.5999007 34450929.6951618 23899397.5546127 50619049.669757 21112326.0443015 18280625.4138636 13261353.8247961 17625981.8121079 41515149.6414822 33284037.9395878 29607317.9840156 46527505.1945113 18607297.1425945 γ-Aminobutyric acid 27892476.4270268 31213187.5843074 22531968.1334137 26796855.4921387 17015379.3523841 13270524.1227577 19554624.8432641 18140759.5189477 18050449.0345715 18046743.2594185 15696590.3887177 15635534.5426937 21689278.8693995 14421585.7023965 6968010.77655022 5258929.42464931 5906050.57469185 13659133.5876783 18547944.0154366 12952840.5824031 9221977.25497326 17939476.2377045 1-Methyladenosine 4334846 5905359 2593927 2309668 2978616 1340956 4288870 3479165 3529093 2420132 1870897 1273275 2325883 929810 1524777 1423254 1418938 3359981 3113951 3339649 1631463 3423843 3-Aminoisobutanoic acid 231235 823524 405766 827800 383845 387312 534681 514409 265015 364179 275865 382547 575201 266346 110669 89017 118132 364347 467870 271457 250275 216330 4-Guanidinobutyric acid 3162198 13222541 19390736 1943392 988590 12756005 30615202 1422969 5179432 12375567 2813550 1790272 13955824 755208 783735 2465910 1984337 14197090 4154766 8597817 2306120 2642579 5-Methyltryptophan 4264282 4645403 3432288 5004294 2596036 2412403 4141965 1479376 967773 3916673 4867551 1992720 7295513 544064 235245 148095 646402 7378242 7013848 4248943 2368655 825352 Alanine 27034724 29990360 26104234 27189186 22444848 25475240 35864488 22993810 18144000 22921290 24438174 21206184 32999544 11985330 9537664 9428112 17476872 28257152 31507070 22153478 17532604 19476470 Asparagine 2838368 3463405 1274226 3806566 3616579 1985348 1659946 1165784 770128 2725826 3060456 2166844 3649120 979883 442374 674776 705462 3255818 3685109 2693837 2324639 556670 Butyrylcarnitine 12140697.6698377 8831981.57509698 4474882.30515227 6226435.89324641 5541101.1990725 3011280.89509981 48648830.6572925 1913852.18150851 6337973.91891324 18159115.3478217 11087806.3624111 6007461.6832003 8955351.87735441 5089392.95015718 3169929.14139373 3382416.4244329 7222701.48653632 11106205.0191771 18832012.773598 10606662.5332042 8575767.0000195 3595632.04355045 CMP 395982 340658 180687 403514 398014 198468 418634 172693 303231 160890 298073 162375 310824 204288 54199 46510 91477 268580 328504 237676 412094 209869 Creatine 194625104 97730896 97342328 97482272 162221536 36157480 87364152 64195444 109910864 68185704 64407224 48128652 55625712 132149664 56690964 65199872 47896148 52729316 52216692 48871660 160665312 127612560 Deoxycytidine 368278 1895158 462604 1673395 1714053 579585 228701 1110015 339167 266458 219949 907555 575579 450161 178575 456271 72057 134438 172700 311137 363219 130761 Deoxyinosine 150718 1240181 287962 1248581 622539 300703 44166 436408 145742 106124 17788 543327 421184 328820 51033 154012 7065 23311 16376 82216 52606 10866 Ethylmalonic acid/Glutamic acid 1264043 1631413 1358743 1183555 1787698 1522296 2057471 1660771 1788716 1530606 1705264 1194424 1126320 1267610 747558 936890 1373040 1689894 1872279 1581063 1560809 1728870 Glucosamine/ Galactosamine 24556074 4954014 4905902 14582736 14081004 47360832 31863432 5140952 3797289 13872330 66002696 27229224 30611262 2500057 5871885 7744555 24698898 37476456 53356352 40553976 5812901 4533418 Glycine 3490886 3407997 2653961 3707905 3399547 2631120 3147669 3046046 2136729 2358776 2653577 2209541 3478677 1998744 1622153 1670529 1793855 2683665 3118158 2851268 2789172 2445774 Guanidoacetic acid 6189234 417784 247449 295578 125607 270862 627466 301412 241992 153717 318004 344384 567073 143906 664561 827510 270422 209847 445073 770089 564171 267210 Homoarginine 6495398 9067742 6566249 10510075 5393531 6315729 7090683 3850429 2615677 5270736 4361909 2981851 9225594 1574097 986204 953290 1298934 6817521 6099073 4037337 3172260 2000109 Imidazoleacetic acid 390644 211706 259769 133004 101612 122995 317125 192783 133698 199434 87004 152078 429950 197146 186840 190699 65001 169622 321804 191728 146620 193061 Isovalerylcarnitine/ 2-Methylbutyroylcarnitine 8717029 13521224 7841377 12708569 11200233 6682202 19733022 7422339 7874430 12160241 6614729 5391992 12976575 4885063 2456468 2204305 2975338 7366055 7429588 5265219 3869118 4200899 Lysine 17257498 28393912 15013407 24014658 15476553 13093631 13670095 11918176 11975712 12109195 11184634 10258236 20381346 6345728 3658515 4032336 4945217 13403733 14557652 11594880 12434944 7444793 Methionine 32349022 34648396 17893300 33055304 23637150 19891904 21961186 16629229 14913373 18618504 22480178 15198634 30201466 9126804 5614188 5671814 8442051 24074584 25673308 18018846 20443666 11629436 Methionine sulfoxide 4226007 7872949 1308136 6528649 2192412 1760169 2584603 2278740 1795926 1471439 663267 1161745 3822269 876081 604521 647215 266897 1075187 1219867 1033805 1844092 545266 N2-Acetyllysine 649185 1318388 1718767 714501 629733 632179 1662878 600015 1009924 1267911 870364 373038 877094 328068 206060 312075 361672 938539 1024801 816598 703827 419723 N8-Acetylspermidine 9591983 819820 1065508 2163879 728491 297430 631837 140975 434077 773167 590181 364916 395756 495935 1087534 1249734 251322 563279 1043796 555420 3051143 623500 N-Acetylarginine 741707 585436 344017 491187 225387 257568 797990 218458 250302 216835 610574 93467 964366 93422 64714 71662 96981 314625 287307 207853 194370 113223 N-Acetylornithine 529449 564504 759050 426752 413681 240472 574114 388818 732537 499952 606602 176231 440613 325254 279614 227399 162648 321026 386314 305889 915560 424150 Nicotinamide riboside 410940.085857049 294491.496165072 271264.92712426 224627.634045339 234357.673810105 346398.872214229 369352.51622873 188827.213045223 278416.958776667 324859.768165583 457392.542929271 176637.951651791 387592.376475594 149277.68916048 72679.818300035 886.2562255812993 92431.0430454966 323143.869005984 386781.06527066 273415.358392639 344680.714666432 213280.252520738 O-Acetylserine 412149 594981 318198 616061 425328 488946 380517 247467 116365 378703 664177 358334 842435 97321 35126 55138 124555 802870 913917 485876 289782 145989 Ornithine 9443077 15492831 7219006 12617720 8218048 6889255 7876992 6765216 6579729 5670986 4917846 4707699 11101757 3877772 1666135 2143185 1746208 5745661 5775005 4874449 6714997 3037854 S-Adenosylhomocysteine 1055802.79493409 709542.004319351 452019.220600725 1055072.08960937 1211052.72508793 577119.692133109 957524.907589773 373235.154903717 377201.33004326 656465.129742678 1094345.95305089 841447.426838335 484862.488859863 396482.611232491 237235.487054269 277847.081651839 513617.278706176 745487.936383559 1421863.85584778 1473508.76480673 1726800.61843673 700583.341528097 Sugar alcohol (C6) 211641 179791 194777 330552 225368 1591420 396894 90832 106484 466616 1324373 511182 906705 33791 36014 128382 748293 809678 970238 779709 121257 104712 Trimethylamine N-Oxide 1234046 89794 97020 301065 387446 24793 105945 297461 207943 61170 2796747 660492 830194 114573 525018 1058483 665074 408272 830963 2828708 363968 268216 Tyrosine 19400440 27609594 7969651 25500926 20095002 18449534 15514411 11702761 5970235 14767245 24065988 15807042 26673648 4632652 1048324 1453821 7710800 24493694 27882292 18877930 18246468 4008512 1-Methylhistidine 35816381.7081589 8345247.27054825 4368093.43958912 12523535.2110866 6876872.70654571 3625170.25878044 5888550.19214215 5804254.95514005 9897062.13483058 8118761.31454899 3998818.32535749 10019681.7483596 6568470.48410062 9132678.38597722 6552618.04603311 6179234.45604402 2274052.68526266 5380045.11443555 5968821.97397542 5723337.08059101 20363828.017195 10084919.664677 2-(2-amino-3-methylbutanamido)-3-phenylpropanoic acid 132511580.757357 148077533.336068 32600776.2214358 82475132.341426 31674371.3009075 18916675.0834146 46989486.596566 19306890.6250649 31207194.6765611 62505854.065516 70619145.5445524 40644142.3982481 76570161.3996088 12143253.9609846 3118195.70891961 3137337.52536606 6578345.86523166 67265453.5703939 103312721.96579 53047247.9029006 59439866.2274009 16471496.1593102 2-Amino-3-methoxybenzoic acid 6037782.24244322 7504619.55106102 3851276.1751126 7102308.83050034 6047247.19319113 3575507.34727902 4156658.00357054 3848057.59150606 4852691.45001781 4740594.83795644 6756630.8814867 5655699.05946748 6725704.7351212 2565212.41039617 1529950.58792675 1459653.71155157 1879004.26364577 5469492.59329772 6703120.57692406 5899757.56193137 7278692.74090241 3366007.74844544 3-amino-2-phenyl-2H-pyrazolo[4,3-c]pyridine-4,6-diol 9157872.00902012 12031298.6335149 4145031.32652042 10425090.1446067 7903453.5940618 5235617.04432577 6002800.06552505 5839634.13908881 4449403.97061474 5627030.68785325 4961172.6971878 6255011.27622258 6397378.23916196 4929783.8484854 2156994.476823 2514609.46411921 1286136.4953309 4855309.10414523 5265272.99098794 5376220.51888552 6954314.06167124 4421338.49827841 4-[2-(1H-indol-3-yl)ethyl]morpholine-3,5-dione 7785536.19507663 9985607.58960177 2908128.29401576 5856779.25646811 2643820.30519104 1571668.32469679 5244157.34261349 919396.248799316 2146163.0570335 6789422.03234613 10745104.1176516 2274387.32610871 8087411.26949691 458188.77766038 257435.716152507 227428.873971359 536025.297322648 7378210.85199881 10506933.16439 4789416.65616747 3991411.51641519 885782.947374238 4-Amino-3-hydroxybenzoic acid 3443113.91757639 1527835.98628185 1826206.6034415 686779.097455243 1668100.92182447 1201544.28717455 4686503.74526313 790004.014668969 1389850.61470544 3526685.6319313 1778228.59546361 2289577.09092669 833936.260762992 1908783.90188517 2652702.74259434 2528886.2941773 2571856.14711925 2689243.55845151 5363264.80386313 1930767.52896954 3002794.30786262 4757886.20837964 5-hydroxy-4-methoxy-5,6-dihydro-2H-pyran-2-one 52762131.9467644 36423753.8688921 33722148.3965573 37773447.6690906 61721112.1575058 47069210.7919474 46763104.3345803 22903228.2602773 19665524.5327769 28832496.1841624 41853284.0247979 30837404.5881205 55396845.0035429 15298241.7073792 13518101.0851783 12266015.7135976 23433084.2225454 44843090.2773294 44159491.2659018 38096405.5880307 23750098.2715793 21812506.2914924 Acetyl-β-methylcholine 6591121.02389485 25716514.1574468 15342900.766684 13007142.7562069 963583.943237002 1033007.46083121 4620275.00023024 18600066.3006391 13231191.9296124 2476011.89164623 3914.319044952832 1265998.35263954 2764501.22300756 9185964.68071941 4608792.82091666 3461225.97764354 114005.473780137 241654.71625306 290775.947837134 228683.046253051 2137461.87659911 8879956.52910852 ALK 34919.3332196315 952416.405620646 48892.8868299365 43182.8038758754 252464.0113415 24032.2038780545 498433.342444174 2774.296494640387 485868.296326632 681452.091728959 1181751.40955976 504621.471562477 1319199.21042743 26538.37903668 20369.3129008882 28167.8091657868 48953.6663751298 1486706.44030888 1297321.55295237 845240.890939831 1266885.32189386 226540.282806917 Aspartame 6042570.08292317 3647005.45937574 2237852.9921365 3990119.33832487 2987839.11954822 1733649.27197259 3355778.88549631 1011457.67303256 1834707.92970989 5247875.45728953 10519033.9039681 3906253.04010067 10139857.5737446 920311.955809727 210483.295904017 200949.322543275 688315.03801775 9431057.1911469 12872627.3348406 6606078.75918961 4461217.41856646 1471798.91445425 Ecgonine 1028315.77854542 880608.901553493 516399.778457158 806636.832153373 552333.654638848 333502.262997255 829795.856157991 308045.257926267 439137.731674839 433036.934748681 242774.01323837 263507.850213209 469402.347938433 422273.219742013 111559.070360654 631884.661429256 83344.3964930474 162480.900470951 199197.245642336 126890.312882079 245779.303838721 347966.796324708 FLK_1 1405605.93311694 1747863.77493143 426842.748653646 1056737.92273242 518967.818437159 329591.16709621 607392.891662455 133987.766500244 503249.756428307 1236449.66287438 1797982.3039742 607821.097776565 1930371.04684894 186378.133178096 19228.2862134827 28801.9633653397 140773.311202211 1826248.85258249 2549990.4664185 1273677.86824669 896220.530447487 213335.093076494 FLK_2 4843970.94960121 6876578.03074992 706649.03774493 2728373.04265884 742100.547524298 189627.471620993 1073941.85417057 188596.514232508 1768131.76033672 1845416.71246853 2177859.0120903 1096666.782233 2943138.06193678 508798.583494254 1987.9541069309482 43123.0433580394 850.3872029829745 1588356.39584392 2355972.91638955 1126668.85934617 2327876.9240359 468740.097511981 FNK 171247.431970557 388300.298302996 78997.5793962055 110608.061734919 1974633.6466441301 26436.8460319567 156663.371192082 1996.482027908186 22365.9230755071 230922.411140744 490132.504171446 116948.072949195 346377.855061818 1131536.79939821 60741.8633153776 84591.3934925966 3143.0935562665936 359009.072853567 466479.878355127 274783.412933126 118162.189173401 734459.810092435 GLK 3167267.43138649 3005719.28564818 823602.802462644 1695298.37299657 791634.673157011 370483.587003174 1672225.51063053 191342.647499085 1158997.7871341 2455650.43066378 3559345.84853304 1246375.13053817 4131757.63306667 454144.970815785 3374.510278260524 3766.9204904056714 41477.6231054459 3928941.72932584 4537566.33916589 1985936.19623083 2441396.34650256 463904.635924413 Glycylproline 7041645.35855439 3056088.4423387 2364781.13017364 3076211.43692723 2395677.0464924 2695303.72826857 3409311.69522914 930499.515868326 1999879.96723947 1729183.79345883 2244863.69493184 765031.881656346 3631807.59184991 754545.458886262 1575594.84380514 1320438.18522476 523862.579563444 2612585.36572055 2351470.00055432 1974294.31905675 3092022.92333201 987449.178772929 Ketamine 60332350.2792621 14390198.4373929 13934090.3118141 62350818.7313839 25653113.1225742 35720686.9030523 21023912.1982133 55578229.5387461 18078807.302267 10245113.2117291 48370583.2347085 69263287.1666039 14311040.3003229 27586275.7178677 27647385.7602965 49461009.2735249 21514644.8724159 35786917.2727789 51766312.6698305 35387174.0079269 49915183.4825625 38735723.932832 L-Ergothioneine 46964373.565469 79303915.8299981 45739155.4706786 91405174.2900479 79170722.8197678 57939553.017906 75798139.5652557 42818605.7654235 40719723.6929698 49709958.456443 44172624.4932761 46470937.0890479 63354170.4550081 20051188.2656591 23068960.3833282 20495428.9958065 46990910.104715 117463230.511213 149179706.668289 103773571.038281 95049726.3734808 79575283.4422361 Leucylproline 57540080.4926202 47010882.7180142 17693445.9725621 50534275.9895697 19832663.4050395 14834908.2739981 23463973.0837143 8455966.28830214 5265780.61321634 20594120.4368499 30930337.5484983 10148358.0282388 43649215.2293926 2438140.84785944 2371847.33248387 1902176.37367566 3827491.1850798 31986862.3794065 48474089.2687589 20514768.3104148 19658610.7550281 4845001.37351653 LLK 2704882.37246904 2838798.36048305 593407.690787088 1735782.31651084 548857.679401342 439425.754396717 1013200.26204164 181636.310090921 623945.792679656 1261936.58918988 2279197.55050076 941887.42886047 3408075.74854185 263268.794780983 18528.703249045 21635.1061912324 90253.5824395263 2828916.17299494 3418214.09256509 1601201.8905848 1333697.95737532 234776.448692718 N2-neopentyl-5-methyl-1,3,4-thiadiazol-2-amine 3992983.81855207 7344365.68230213 4184098.04601975 7560088.9432394 7079458.425904 5446921.55068687 7036187.5946827 3931509.28927933 3749689.15401473 4522951.26984235 4009839.441585 3999877.26075533 5652888.00321619 1833995.57906719 1967661.0025136 1957247.36451256 4133226.20074861 11604446.1402374 13160217.5849524 9461736.83731924 8184383.4213074 7176030.15789097 N3,N4-Dimethyl-L-arginine 92688833.2399184 100677093.910708 63302286.5649987 112850697.46467 66974856.8548792 56873430.9945724 41244600.9979399 49889823.0981888 45676563.5565312 36253735.909706 10956562.2229251 26841695.3945372 82321831.4660868 26091015.6004342 15285254.1691815 16656718.8202018 5986013.8620206 19686838.816602 17784817.188245 22638366.1873678 29351183.2714345 16072610.7324673 Nα-({1,3,4-trihydroxy-5-[(N-methylvalyl)amino]cyclohexyl}carbonyl)phenylalaninamide 4428051.04391741 3559832.52765464 430888.43855879 2817840.7733452 241980.439402587 132138.437601021 732027.150684241 140113.647658661 1652637.27586037 2024992.21459611 3159350.59465959 1756617.77370488 3959438.27346612 269977.356034884 307916.909794674 241150.613778261 230004.143980919 2765347.04997596 3855481.69893488 1791031.49972015 4287894.65864795 309918.007142552 Prolylleucine 40321468.2195981 56939751.7314445 11866371.3209927 35002072.8082192 14268080.9476842 9758151.91791865 15635263.6293987 6255103.35043133 8269872.64756699 14426682.3432621 22910066.8848934 6716681.76931983 30221209.7980959 3917426.05011197 1940981.6809857 1514861.58497499 2850416.48194689 24508953.9291666 32921067.6434808 13539207.1728217 13951874.4316273 3543795.47425488 Pyrogallol 2527543.06010696 337580.379947037 403318.27056751 1304939.91347199 2147200.33189399 4676050.41555635 1909254.18876709 320555.870361274 250530.222003365 671681.772377108 2511110.90930385 2394577.09625005 3947666.01334153 251236.909996551 459846.110924508 592525.979825475 2138972.54624343 3760324.15334119 3299625.34749235 3488925.75549212 353315.692765257 411912.220827678 tert-Butyl N-[1-(aminocarbonyl)-3-methylbutyl]carbamate 60741534.4638054 58963750.5235083 11699098.9123041 45094239.8011323 13210387.6427199 9151323.3560414 17543365.2348393 5828777.94392509 7283421.72059034 21923425.7640498 42112397.6495898 12243021.9940855 44304682.9822333 3495150.78194068 1741005.7944607 1646861.64543485 3437632.27548032 34872916.9237622 59841601.1777976 21500344.8254667 22752792.1861046 5320928.59893335 Tiglic acid 53910444.7422519 70347333.5431518 35648843.2157621 50179913.7261431 41626346.8783636 35012000.0902885 47237850.9078059 37391903.2229625 29792129.417202 27342391.5587066 34716232.330096 24585502.2953245 51274736.6759865 17285320.3950208 11007415.6495552 14204590.1084634 18674980.1254947 42009055.8312465 33587237.4831975 30037651.4456118 39208425.7087335 16884185.103325 Tolycaine 97648821.4876406 123618198.360492 22837470.079881 93619493.7816397 23188035.9802358 14424945.7587565 34105761.2720795 15990692.0688143 25960576.332744 50540948.3928389 69871686.717340007 31342242.9111486 71568162.3440956 6756382.37755516 2055502.91974593 1844657.97479657 4309426.92603437 70079616.6685264 115146341.361374 56199585.9034696 61406133.3930736 10707757.4065508 Tyrosylalanine_1 35827028.4442112 33264031.440331 10446708.8402202 25628513.6876977 7963856.1386785 5770912.7014108 13589363.1497303 3991944.09808961 9247662.41854767 18491096.6877837 26728387.1488217 8563282.15421701 31702247.792585 3180195.63138008 802339.286062559 668197.026655452 1325633.09529975 22425055.5166063 29600948.0671614 12350256.8369534 16257692.9909854 3619574.1157562 Tyrosylalanine_2 9688174.45055106 9395900.07634581 4450596.81974104 9519360.45770209 4875320.38087693 3554997.34364514 6222734.8258588 2733633.81988996 3190717.03212593 7459186.04166714 10211499.2700052 4338701.99320479 8816535.8292616 1362215.5669992 467856.375467998 477244.186493204 1172800.93871804 10824345.9156851 14929637.45646 7166889.46289442 6735558.64255613 2122110.82881141 VLK 3371382.67912647 5145113.90946581 785257.949644375 2514623.77111054 789570.518988298 363069.126666485 1100927.59874163 310208.17865866 1022145.78882866 2032270.76593007 2155636.59707889 1107631.22387164 2879645.6061909 427804.046938007 33329.9129790347 40629.3463905278 85361.8059098258 2269119.0935423 2856950.71442785 1524870.01167438 1742249.35669898 435705.058104898 Xylazine 27946576.1593777 4900224.7623656 4097520.00546911 26280456.3962257 9957349.964005 14115577.5872041 6094986.74041156 31245842.0344084 3123538.41592596 3353019.06765655 26972268.6044694 11947613.3859962 5827166.3508305 5809120.82825316 2342219.49457567 6736895.35399799 13766255.5126148 20192663.5221764 24086903.9020919 11741581.611632 11079855.1970693 10690750.0398698 α-Aspartylphenylalanine_1 8582195.61507669 9269089.76613219 2448486.54512561 7359115.83521252 2717729.27574031 1940311.7166355 3635617.42584094 1538381.74361135 2081616.60751703 4751124.41335937 6906458.03700985 3118439.01067798 7292258.48723151 805701.142380198 178515.295703716 170643.47755096 611655.620568378 6825812.60125919 9963977.55921666 5348174.64927148 4349980.64471242 1119744.10567909 α-Aspartylphenylalanine_2 2081112.06117582 1655867.65863934 1105688.64710153 1583234.55830919 1269355.70334352 887236.499992277 1453511.00058366 457497.027906663 857907.944933209 1835134.1080628 3729282.82306321 1559777.30834247 3761087.15277614 423314.332410934 129089.515211009 93433.8689514249 312243.040523023 2956960.04920421 3909694.3194567 2082238.5222078 1662512.67301324 583249.389844389 Υ-Glutamylcysteine 217383.10737625 41990.2767633246 308648.651840105 37211.5193565597 64483.342669946 422790.144336641 344482.11528882 51502.501740057 20687.6868473118 361596.634729347 841867.554346096 93225.3387290119 1130802.59710782 39756.1202751346 14905.3766835254 24097.8464684685 469257.231114739 1390537.94722689 578806.109640795 978916.646265503 56251.0185698033 36338.5642382279 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Neutral_masses Retention_time 3'-Adenosine monophosphate (3'-AMP) 347.06292 3.836 Acetylcarnitine 203.115758 2.47 Adenosine 267.096754 5.39 Allopurinol 136.038511 5.06 Arginine 174.111676 1.21 Betaine 117.0789 1.286 Carnitine 161.105193 1.4 Carnosine 226.10659 1.2 Choline 103.09963 1.275 Cytidine 243.08547 3.367 Glutamine 146.069142 1.19 Glutathione 307.083806 2.48 Guanosine 283.091669 5.12 Histidine 155.06939 1.13 Hypoxanthine 136.038511 4.28 Indole-3-acrylic acid 187.06327 6.154 Inosine 268.08075 5.055 Isoleucine 131.094629 3.83 Leucine 131.094629 4.19 N1-Methyl-2-pyridone-5-carboxamide 152.058578 5.06 N-Acetylglutamic acid 189.063723 3.63 N-Acetylglutamine 188.079707 2.07 N-Acetylhistidine 197.080041 1.78 N-Acetylmannosamine 221.08991 1.336 N-Acetylmethionine 191.061614 6.19 Nicotine amide 122.048013 4.73 Nicotinic acid 123.032028 2.81 Phosphocholine 183.06587 1.145 Proline 115.063329 1.48 Propionylcarnitine 217.131408 4.79 Pyroglutamic acid 129.042593 2.63 Riboflavin 376.13807 6.643 Spermine 202.21552 0.912 Thiamine 264.104482 1.87 Trigonelline 137.047679 1.51 Tryptophan 204.089878 6.16 Urocanic acid 138.042927 3.34 Valine 117.07891 1.83 γ-Aminobutyric acid 103.06333 1.364 1-Methyladenosine 281.112404 4.53 3-Aminoisobutanoic acid 103.063329 1.56 4-Guanidinobutyric acid 145.085127 2.84 5-Methyltryptophan 218.105528 6.69 Alanine 89.047679 1.15 Asparagine 132.053492 1.14 Butyrylcarnitine 231.14692 5.54 CMP 323.051852 1.82 Creatine 131.069477 1.54 Deoxycytidine 227.090606 4.39 Deoxyinosine 252.085855 5.19 Ethylmalonic acid/Glutamic acid 132.042259 5.35 Glucosamine/ Galactosamine 179.079373 1.23 Glycine 75.032028 1.16 Guanidoacetic acid 117.053827 1.32 Homoarginine 188.127326 1.55 Imidazoleacetic acid 126.042927 1.56 Isovalerylcarnitine/ 2-Methylbutyroylcarnitine 245.162708 6.28 Lysine 146.105528 1.09 Methionine 149.051049 2.34 Methionine sulfoxide 165.045964 1.31 N2-Acetyllysine 188.116092 1.73 N8-Acetylspermidine 187.168462 1.42 N-Acetylarginine 216.12224 2.79 N-Acetylornithine 174.100442 1.66 Nicotinamide riboside 254.09025 2.238 O-Acetylserine 147.053158 1.56 Ornithine 132.089878 1.07 S-Adenosylhomocysteine 384.12163 5.002 Sugar alcohol (C6) 182.079038 1.24 Trimethylamine N-Oxide 75.068414 1.44 Tyrosine 181.073893 4.41 1-Methylhistidine 169.08513 1.226 2-(2-amino-3-methylbutanamido)-3-phenylpropanoic acid 264.14737 6.529 2-Amino-3-methoxybenzoic acid 167.05806 4.106 3-amino-2-phenyl-2H-pyrazolo[4,3-c]pyridine-4,6-diol 242.08026 7.404 4-[2-(1H-indol-3-yl)ethyl]morpholine-3,5-dione 258.10046 6.487 4-Amino-3-hydroxybenzoic acid 153.04258 4.939 5-hydroxy-4-methoxy-5,6-dihydro-2H-pyran-2-one 144.0422 1.956 Acetyl-β-methylcholine 159.12576 1.834 ALK 330.22681 5.747 Aspartame 294.12161 5.655 Ecgonine 185.10515 2.296 FLK_1 406.2578 6.089 FLK_2 406.25819 6.739 FNK 407.21706 5.311 GLK 316.21107 4.567 Glycylproline 172.08471 1.958 Ketamine 237.09201 6.676 L-Ergothioneine 229.08831 1.607 Leucylproline 228.14735 6.163 LLK 372.27376 5.746 N2-neopentyl-5-methyl-1,3,4-thiadiazol-2-amine 185.09862 1.607 N3,N4-Dimethyl-L-arginine 202.14279 1.758 Nα-({1,3,4-trihydroxy-5-[(N-methylvalyl)amino]cyclohexyl}carbonyl)phenylalaninamide 450.24821 7.069 Prolylleucine 228.14736 6.05 Pyrogallol 126.03167 1.965 tert-Butyl N-[1-(aminocarbonyl)-3-methylbutyl]carbamate 230.16299 5.956 Tiglic acid 100.05235 1.83 Tolycaine 278.16304 6.774 Tyrosylalanine_1 252.11097 5.651 Tyrosylalanine_2 252.11101 4.951 VLK 358.25812 6.12 Xylazine 220.10338 6.701 α-Aspartylphenylalanine_1 280.10592 6.286 α-Aspartylphenylalanine_2 280.10593 5.468 Υ-Glutamylcysteine 250.06232 2.073 METABOLITES_END #END