#METABOLOMICS WORKBENCH Lxu_20240904_102722 DATATRACK_ID:5167 STUDY_ID:ST003462 ANALYSIS_ID:AN005689 PROJECT_ID:PR002122 VERSION 1 CREATED_ON September 4, 2024, 7:52 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 white adipose tissue to support understanding of early ST:STUDY_TITLE metabolic shift in presymptomatic sepsis patients. (Part8 mice white adipose ST:STUDY_TITLE tissue 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 white adipose tissue tissues from mice model revealed ST:STUDY_SUMMARY early septic biomarkers in white adipose tissue. 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 SA020912 Sample source:White adipose tissue | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-025-SA020912_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-025-SA020912_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0271 SA021007 Sample source:White adipose tissue | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-018-SA021007_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-018-SA021007_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0193 SA020905 Sample source:White adipose tissue | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-032-SA020905_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-032-SA020905_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0267 SA020979 Sample source:White adipose tissue | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-020-SA020979_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-020-SA020979_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0203 SA020965 Sample source:White adipose tissue | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-028-SA020965_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-028-SA020965_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0197 SA020926 Sample source:White adipose tissue | Group:CLP (24h) / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-021-SA020926_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-021-SA020926_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0189 SA020884 Sample source:White adipose tissue | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-010-SA020884_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-010-SA020884_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0199 SA020937 Sample source:White adipose tissue | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-011-SA020937_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-011-SA020937_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0204 SA020972 Sample source:White adipose tissue | Group:CLP (24h) / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-015-SA020972_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-015-SA020972_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0268 SA020986 Sample source:White adipose tissue | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-019-SA020986_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-019-SA020986_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0274 SA021028 Sample source:White adipose tissue | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-014-SA021028_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-014-SA021028_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0272 SA021014 Sample source:White adipose tissue | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-024-SA021014_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-024-SA021014_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0202 SA020958 Sample source:White adipose tissue | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-034-SA020958_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-034-SA020958_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0270 SA021000 Sample source:White adipose tissue | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-027-SA021000_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-027-SA021000_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0198 SA020931 Sample source:White adipose tissue | Group:Sham / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-012-SA020931_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-012-SA020931_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0273 SA021021 Sample source:White adipose tissue | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-017-SA021021_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-017-SA021021_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0201 SA020951 Sample source:White adipose tissue | Group:Sham / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-013-SA020951_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-013-SA020951_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0190 SA020891 Sample source:White adipose tissue | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-033-SA020891_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-033-SA020891_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0192 SA020898 Sample source:White adipose tissue | Group:CLP (24h) / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-029-SA020898_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-029-SA020898_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0196 SA020919 Sample source:White adipose tissue | Group:Sham / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-031-SA020919_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-031-SA020919_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0269 SA020993 Sample source:White adipose tissue | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-026-SA020993_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-026-SA020993_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0200 SA020944 Sample source:White adipose tissue | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-022-SA020944_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-022-SA020944_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:White adipose tissue | 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:White adipose tissue | 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:White adipose tissue | 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:White adipose tissue | 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:White adipose tissue | 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:White adipose tissue | 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:White adipose tissue | 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 White adipose #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 CH:METHODS_FILENAME Doneanu_etal.pdf #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 ST003462_AN005689_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 SA020884 SA020891 SA020898 SA020905 SA020912 SA020919 SA020926 SA020931 SA020937 SA020944 SA020951 SA020958 SA020965 SA020972 SA020979 SA020986 SA020993 SA021000 SA021007 SA021014 SA021021 SA021028 Factors Sample source:White adipose tissue | Group:CLP (24h) / 13C-Serin Sample source:White adipose tissue | Group:CLP (24h) / 13C-Serin Sample source:White adipose tissue | Group:CLP (24h) / Vehicle Sample source:White adipose tissue | Group:Sham / 13C-Serin Sample source:White adipose tissue | Group:Sham / 13C-Serin Sample source:White adipose tissue | Group:Sham / Vehicle Sample source:White adipose tissue | Group:CLP (24h) / Vehicle Sample source:White adipose tissue | Group:Sham / Vehicle Sample source:White adipose tissue | Group:CLP (24h) / 13C-Serin Sample source:White adipose tissue | Group:CLP (24h) / 13C-Serin Sample source:White adipose tissue | Group:Sham / Vehicle Sample source:White adipose tissue | Group:Sham / 13C-Serin Sample source:White adipose tissue | Group:Sham / 13C-Serin Sample source:White adipose tissue | Group:CLP (24h) / Vehicle Sample source:White adipose tissue | Group:CLP (24h) / 12C-Serin Sample source:White adipose tissue | Group:CLP (24h) / 12C-Serin Sample source:White adipose tissue | Group:Sham / 12C-Serin Sample source:White adipose tissue | Group:Sham / 12C-Serin Sample source:White adipose tissue | Group:Sham / 12C-Serin Sample source:White adipose tissue | Group:Sham / 12C-Serin Sample source:White adipose tissue | Group:CLP (24h) / 12C-Serin Sample source:White adipose tissue | Group:CLP (24h) / 12C-Serin 3'-Adenosine monophosphate (3'-AMP) 1176012.55767634 982321.027799062 1520036.44045672 256734.724410526 1989373.34751709 2667608.34931584 148028.906057245 24773.6189747236 42119.0977016979 31652.0705667782 72227.7370631332 3192.045003765667 53500.5595529971 14825.9952490508 1473.9926248721927 13187.4188089494 187047.421505931 86007.8137237977 104034.083484872 57760.9924209807 8671.72297008925 58450.1917003921 4-Acetamidophenol 280626 408582 334729 311515 361019 49609 69522 77974 99457512 76647 80294 48334 85171 116836 72226 80412 79659 64048 163725 56896 47056 67824 4-Guanidinobutyric acid 272902 319431 323925 356568 169787 618746 2209490 270053 857271 1491074 1923968 549562 5729194 1951243 309305 2114682 2739374 4487541 873938 2869652 273736 387714 Acetylcarnitine 33614721.7943375 40558590.4102215 24757601.7743523 124116009.590715 14206713.5692875 6418242.99119296 654196149.35588 125988111.701746 119070742.022201 160003119.310129 61557133.2700786 71908313.5402494 191881973.365258 793869053.843604 62962574.9570166 296354768.333816 61873806.228671104 56924494.221952 64193095.6146701 98216579.5688908 56703125.8273732 50493890.5387939 Adenosine 43431400 31671940 24758334 43406296 45208624 48665816 13164945 6536975 5924850 6043072 6521183 3949325 19930872 11639154 3778824 5134558 9700275 5147937 6860866 7090034 4377976 5285118 Anserine 3369366 8591794 864768 2329809 5568971 1299998 738808 529232 1653884 1348959 375985 1428156 1560902 4932429 288412 273651 314253 446889 1659272 477667 195406 478119 Arginine 37357148 24058858 34629988 17847778 35465020 21439460 11666410 14128450 20524396 20636628 5298888 5712196 19035516 12237331 5207180 3271910 2342313 3892381 2990968 3501101 5630958 2080388 Betaine 957066298.06704 748473954.987166 1378777.93205793 683291797.556245 1001257785.2587 414114167.179864 300410334.300661 138960287.456316 109721339.851457 174708396.890741 96158913.4838784 22574770.9100282 103871453.81152 450505287.178962 45521617.18002 497312099.392093 32141761.8203328 45782766.8217971 44009584.1540236 26695034.6987981 32323974.2789495 44764833.6112846 Carnitine 1019376423.89936 1287441909.93199 1082368316.32451 770701115.918327 1022435581.21836 796991257.50553894 1080579807.29889 304191021.903122 486262939.707295 444939674.307044 337112247.568409 261518532.783797 717848911.913516 1003936223.85407 119477414.413125 763131459.122909 233515856.417148 280907960.792952 306003358.506486 274265021.245662 146903846.598867 145563084.675173 Choline 756732288 1011885696 1346872320 905052224 1085740416 620468992 906289856 290664032 226783136 490903232 139437536 142465040 484540672 1484418816 102578064 739595392 93659976 104466648 96471464 96278256 126227472 72566728 Cytidine 46630059.8494982 50085688.7728282 65502521.3656441 45865556.7565672 54054223.7979217 28082905.6212637 37945732.1280579 12825587.946763 21840214.0589889 12676290.2838528 2626363.64143897 2368590.38523483 27229734.0527707 27676862.5333324 2949936.22919985 4391171.03021765 1568913.62271642 2355105.47497434 1928361.88034943 2005752.73245472 3521919.61405402 2960324.01544761 Cytosine 65856841.9089935 71674684.3111903 84198712.9430012 66468247.5038579 78725472.4018036 39081139.8888459 55667926.7260248 18496687.9503399 31782550.7093969 18224776.3161188 4865323.98949458 4056921.31980861 37254857.949791 40048986.0862752 4919034.24133379 7267612.84338049 2892257.92254605 4746643.42532894 2957411.60281561 3085559.95774603 5281699.62262166 5145410.39525782 Deoxycytidine 3763161 6347044 9653982 6869920 4347763 2131449 323508 90204 129679 302667 40009 39365 330330 630472 59880 200433 28470 19088 35197 33917 63917 42986 Glucose-6-phosphate 19760207.9756009 17197908.1393629 16147666.444204 14861051.743324 24279642.8868126 17349411.738678 11639520.8045014 4629018.72592939 6375851.24535797 10039682.6900767 4532334.9483669 3519502.60625976 14533823.5880158 10290388.2570821 1682610.64258881 3730617.96970218 2554387.86388555 3298745.24995581 2929186.06824533 3137961.66154595 2391769.89139205 2495120.54502957 Glutathione 46954231.4103913 82777133.0761076 46917149.6944124 41401390.1507719 89126696.984033 97230864.9520422 5577990.25918199 1629.821369741466 36372.7527293036 194228.211628326 4004330.49295635 1433661.98369865 1251121.93365157 2284.6729755713354 1066.1901530984458 318.27544720551384 1447651.52816719 522132.824340198 146122.15021614 1708206.37561187 2357.517928539184 302122.507111793 Histidine 68781376 60734268 62962016 64155692 57649440 42056764 28289362 13269681 22693892 24383524 6940572 7435367 29950840 32118558 6544034 8302348 4768579 5843547 7489537 6221989 11882025 10257289 Hypotaurine 1619770 2346426 2784187 887399 3524256 1136836 7544923 1158216 2483505 2271566 952360 46303 3047360 13479094 238472 11891142 231302 264758 707145 156052 278006 271745 Hypoxanthine 172466928 195517600 181472624 179688448 197116016 147365648 172184528 118388416 135983648 110897952 85186024 79804072 176688992 168549360 57089148 90223080 47772840 69403144 56239848 64503528 85710024 68807392 Indole-3-acrylic acid 54106123.1628253 73959906.7986024 89396341.0043763 50131477.6329969 62622535.0495465 25429189.8472659 12094949.5262706 7288024.61069065 7589748.68758925 11542536.054533 1942448.96690603 4198433.23279868 10399886.3536429 7713858.94180665 1293449.10513341 1763574.01641223 953876.73441199 1747438.1118156 1458995.36028247 1278314.61014695 1924579.46533035 2185374.23695612 Isoleucine 27157861.0302361 35039128.1927706 59476190.7715131 26815958.698198 35846709.4498418 13987421.1725399 2163391.09871391 1911151.51520681 3067388.3136771 4544238.29822913 45309.891609692 54483.7423639553 4725838.2514808 4272659.76536457 521903.84418716 1420602.11899154 396.83006070302616 48956.8837253931 1104.0712747129148 793311.217924492 379.70071313959954 455482.224968941 Leucine 85278968 105900624 156031296 74797712 113232704 38082096 8630338 4977460 7034326 13071022 1910367 1975810 11582771 12750858 1464530 2296749 1081949 1545930 1473720 1522365 1819153 1893599 N-Acetylmannosamine 11298499.6317652 15891384.0506219 4302005.00691109 9773241.15749857 6491216.86476443 8197105.78499224 14562537.1709331 1206318.11945583 762063.192925145 2573895.2362936 278122.445982915 196574.063425268 633652.838257394 4407048.07736604 213931.658164135 1100213.10967798 187828.223888388 615733.141895676 748784.786504606 139506.064356 128699.352362359 376782.540456361 Nicotine amide 330241344 362302400 412066560 287918528 473234336 268675648 197507072 94244120 103838328 97093776 67490992 54012940 177857552 123752688 33713208 40980364 48842408 54610192 57461304 53216608 46386984 30428316 Nicotinic acid 1279233 652594 1919742 2598030 89883 69173 877456 46367 921892 2430987 39129 46049 74636 807480 98296 1703085 39490 40424 46905 40058 400483 1279538 Pantothenic acid 133704616 82720120 162006624 41838964 120471000 33101452 49955260 27206082 51994944 25988466 16999318 11717630 65356396 39625672 7479865 9637867 12042959 15738222 11275311 14861469 9189137 14203919 Proline 161627152 189228304 230998448 162589936 179961504 100744328 54604652 23398098 30750362 55233152 10735638 11927047 53808380 50383884 8995685 14049978 7673011 10905688 10758698 8669639 11481099 10737984 Propionylcarnitine 3600084.75482903 5687634.48789638 4223013.26520111 13934005.5497966 2540027.64394609 1890597.4565951 22056617.4559446 32409303.8437171 90706560.1313781 9451147.67409702 13093906.0708504 7460625.61861478 17427078.0635561 31715897.6586582 5266905.84561777 11952517.8596734 8283457.22915044 10438506.1868991 17910731.2168506 3965232.50681796 8677828.46820595 6920450.39192774 Pyroglutamic acid 10622820 10215527 14450322 7776481 16026147 5172466 4292590 2845577 2430784 5687234 894185 992490 1965959 13117689 529244 775299 778357 1014060 1092338 618358 1205158 1178009 Spermine 219611229.702193 356202304.204017 437793836.198739 294899058.904593 328077874.926083 210706735.821345 74506776.6300653 36720125.279765 19054375.6483113 51200001.6853261 19653924.8383169 12554267.6301744 72081107.6997088 45623575.8248018 13035143.7760303 24748937.8596976 16071789.6897959 15186566.0301149 7387693.41619797 10212067.6012075 4759552.28803032 4549945.20165425 Taurine 63895844 79473136 56524500 72372928 104436864 63783684 61977940 31772722 37575376 41079772 23704942 21946234 68808352 42659408 15000557 15014645 19368704 20862002 21355776 19747502 19127766 13701383 Thymidine 4270028 8258266 8404763 8814046 3047161 3479044 76240 17596 6140 56128 3298 3186.713527189899 72763 84751 4395 4381 7052 693.0931426450453 3203.781765960301 4615 10194 411.9779591276949 Trigonelline 4627214 4867426 10109393 3986445 4359365 6028772 4351890 1249160 2494051 3406205 1576471 755105 11497582 3588563 1146970 2225768 967456 1096819 1048407 1004859 1126099 1211521 Urocanic acid 3354894 2237276 2691123 3169452 2552340 854508 797562 453114 1894474 3214717 329669 208128 749359 2894442 278086 446002 255268 417637 550626 198154 743544 820928 1-Methyladenosine 3273821 3149983 4463896 3104289 3008386 1327866 3698839 551430 1410820 942544 490815 206222 5277604 2259724 418155 1258238 154994 202443 221327 395728 203865 149217 3-Methylhistidine 4534915 3139587 2339943 2711290 2867111 1205391 1191649 732976 1715274 2259457 361293 548456 4390583 7982898 673821 1302024 249788 291035 402722 328722 1123209 690134 Alanine 9355265 12065161 14017441 11255181 15137433 12169883 6351399 3107049 3724083 5931954 2101032 1831545 5036961 3953366 1009526 2138937 1188314 1505907 2071521 1282983 1646708 2253352 Allopurinol 128141128 133297896 126620288 135724176 152747840 119052952 127300208 71760000 58662036 71004128 56248256 52028556 98804936 101305136 44293536 52631152 58483704 58191832 65187824 57163088 25836952 20745404 Asparagine 4741904 6180730 6253902 3714260 4978739 2560176 1914039 1127527 2219035 2322601 725106 907660 2389599 547877 555986 260708 559331 762660 799444 817791 949363 719908 Butyrylcarnitine 1597842.6254559 2094437.27729446 471460.389360715 4717789.68596344 2728735.84220677 612308.797711267 8728902.99875826 9444705.5852929 7783676.27331173 5975240.16307926 16233748.1918308 3420501.89603891 24982019.7766872 15768479.6118263 4516994.13929067 14381258.6735053 7147114.49464845 6437991.05571589 17935688.7714238 4287298.85956096 6827803.38196268 9925540.84159654 Carnosine 707606 2017959 1985000 494653 948415 184182 1131569 189836 343172 488728 126769 267443 419155 1147914 65792 12869 61098 75164 329206 98422 70392 138469 Citrulline 1128378 1228902 1201478 470706 475110 357437 1138253 556067 440991 1811374 256981 198182 444310 975000 283424 409179 190706 225238 278792 208752 591555 1129055 Creatine 359108928 491126528 372902752 341884352 460093728 301523488 284311744 97742640 152308832 171488848 54825196 71406328 192295824 266169264 52742164 79446232 44111176 46336368 69556520 52542740 63748008 64553988 Cystine 382813 222841 304729 317761 149156 49267 156346 1856769 1436453 2138174 61250 190437 121458 1904247 522562 707290 76929 269610 456001 91390 632584 111128 Glucosamine/ Galactosamine 898215 1662499 1620095 2692295 1269753 1223251 1730520 1354136 769769 4510886 1123374 1544688 1186442 826388 948998 847255 843360 820602 1660433 695130 807000 2775954 Guanosine 7179549 6848712 10128635 10783813 6203273 3487033 482954 301600 350267 924235 267664 223375 900354 1089627 225502 300836 2037079 400573 2930914 3193305 201136 648052 Homoarginine 2808394 4552070 8265346 2130983 5038815 1882804 531027 312043 344988 408377 92014 94409 521375 538918 141249 171963 56089 102541 96962 91279 107219 77969 Isovalerylcarnitine/ 2-Methylbutyroylcarnitine 26526148 27655942 19002090 11858961 22799342 17929370 12641518 4629003 5945048 4276174 3552597 1172513 31360880 3790345 3157268 5104600 2441947 1113660 2716357 795935 4609523 3491100 Lysine 9840887 11312564 12917760 10076464 9295152 5727933 3651110 1430496 2227179 3365971 567118 674020 3852075 3004173 482878 736953 312205 417310 553596 439904 573667 667732 Methionine 24120560 29731752 40605628 24741546 28997356 12273878 4803475 2160496 2697734 4286520 888743 959650 5183898 4268497 623940 917400 535373 719326 739465 709519 865349 765976 Methionine sulfoxide 297523 586214 1051070 235230 688282 217784 248254 57127 73761 426608 19760 24497 147422 352933 8695 9042 2380.5337030186233 29709 23776 22213 40240 57920 N1-Methyl-2-pyridone-5-carboxamide 5294751 892129 1354925 881150 633938 439160 1130174 315017 2003680 821101 607583 111426 5039629 1530967 1505716 3116318 127108 112963 169263 165655 556421 243575 N8-Acetylspermidine 1261547 840915 399375 3214016 3413.486623221685 176465 555825 238911 855849 555387 6114 12850 691105 1205892 173020 2231202 33508 13751 32187 40689 485887 747341 N-Acetylglucosamine 15857814.0996309 20747939.9547905 18269243.3537533 16491137.8846119 16659364.6433312 13454708.03274 6270348.93680178 1262408.26178249 1921184.80253082 4164747.22336738 698965.060783426 331477.184398132 1516652.25309118 9967622.78133811 657612.257236141 2221615.15970195 404420.545458646 498243.153312421 327861.402108492 407576.403270594 486427.452151845 829097.986015851 N-Acetylmethionine 1342742 1677887 2788349 1230787 2226147 713257 206470 85279 153367 177420 33613 36978 236465 204105 59529 38993 19932 39794 40777 29931 37634 27782 N-Acetylornithine 504587 408359 794949 431024 583088 291014 383740 205555 220373 311254 142989 69725 396728 323008 62458 98699 83847 88758 100839 70736 125257 81235 Ornithine 2172664 3236965 4250861 2769338 2549588 1272425 749443 51705 122942 651552 119718 82806 948569 280756 44161 76543 115540 112689 193215 115495 132171 160452 Pentoses 3306404 4513538 5981286 4268048 6575858 3921949 5981338 5084052 4856642 5205754 916828 1504506 2753337 6251147 1414309 4855819 416543 661845 666138 683129 1062653 1295566 Phosphocholine 609786176 488865120 542062976 301624480 494700928 294511136 582724416 117146888 165976768 240843968 54977976 35720412 342165888 275867584 34343232 53216124 34771408 44674904 44320968 43533016 44775736 23824584 Pipecolinic acid 707227 228684 433608 349969 290099 177677 210650 165685 264258 510441 112021 85178 842620 1893970 102697 559196 29577 47296 61269 53207 181996 172804 Thiamine 10466751 8227047 13532578 7902518 11637227 4900294 1240134 1955304 1950827 2595343 435069 674118 2735356 3832974 619991 2111700 297792 412308 460499 426114 449386 565733 Threonine/ Homoserine 8901274 9417707 11106426 7094938 7950317 5077296 3188229 1452631 2469559 3396937 718853 677542 3243497 2570734 603463 681315 426743 491057 584975 496409 790902 911727 Trimethylamine N-Oxide 3327888 438017 616459 816911 1024455 258430 1287285 1401407 1659700 853987 3618459 1110982 12257098 1376430 1160649 2243257 1874047 707926 1957201 3476517 819297 539681 Tryptophan 18470888 23208448 28100234 16463881 20736386 8226185 3329493 1535507 1806615 3332811 646868 549144 2748837 2024741 331832 414345 349770 503306 531599 414485 658292 671510 Tyrosine 24762070 28017814 31294710 21756864 27346224 13278509 5451179 2120388 3381807 4855423 1310561 1050565 7154327 4814224 785894 1338769 651361 815859 859289 778111 1173030 943316 Xanthosine 10009378 7098898 11335403 7507585 15547957 7733740 7465314 4088947 6569105 5796458 1831358 1912656 6282836 4394515 752635 1673846 469394 1190407 929638 909226 1979373 1319735 2-(2-amino-3-methylbutanamido)-3-phenylpropanoic acid 117588780.388564 96155757.5592393 164381500.000649 43518321.0612725 132046399.70419 41125033.6341942 2016058.80643434 1284313.29816959 1506607.76809102 2974693.11472683 174262.591223022 313965.362835867 2187213.01444546 4375764.07579043 190247.119049668 331304.221355552 204302.213973334 195114.997298767 172300.704117887 167056.268368796 161396.70812232 252415.07803406 2'-Deoxyadenosine 61290703.4192234 36882660.8145329 22974793.5600451 101947997.873488 50910585.0749485 121194169.981983 4951836.42140581 2525564.42075925 2181746.22494135 2301648.8691754 2680466.01929644 2308638.24716841 3543317.04163497 2822986.45547163 2995463.09966534 3234956.84999215 2203054.43687068 2318934.63413105 2281037.98324581 2293592.52261773 2133785.38473352 2297577.20641071 6-Methylnicotinamide 1959906.37384786 1808398.80609758 1525184.18528998 1819111.79802974 1969721.13308515 1450212.62042616 6367237.96769789 5128271.10055609 5895091.50716746 3083280.84874492 5411424.32735622 1893903.41692568 9675031.09838526 6129937.84316061 1627817.60308904 2237515.77727398 2392193.71008685 2784997.87945416 2692926.139362 2431386.49497388 1521134.40947883 1881279.93703825 Ecgonine 1002965.40470059 1156673.89423769 1744996.20807884 1197217.91436961 1197369.19427973 376420.645194379 666605.488480137 172322.653289498 248197.869882771 303184.07443752 149137.073493082 99827.330693493 471928.667455671 527752.881937578 116622.553812423 217908.607576034 76658.4450246519 85095.7901825285 89282.1707468993 51519.4360892468 80234.3485470975 69472.9476025598 Esketamine 232626885.122301 18433641.5195286 6528207.86397767 648113118.531313 22962084.7745146 185563135.811698 97656549.5070418 1622883957.8342 33464701.7074795 1849507.66363935 3538495168.55181 759670935.686131 500189291.974442 87712662.5725064 28810466.8238743 662574098.913523 4482462075.43699 4809072031.37662 11406043178.383 7989238206.01102 32745997.9688217 4735374553.76165 FLK_1 8259638.17104118 6943465.49545693 12308442.9727487 1901684.19248888 11273592.2151013 2793075.36257806 2021.1462410789313 2288.4055604231608 2816.4875648121465 30325.2979391289 1701.4972695062102 1598.6352874409295 3914.2358212361037 27406.345767854 3922.033974819068 2274.9588863923514 940.4403643412392 1686.2004883825539 3351.016648212195 1427.991299904254 1601.6667869780501 1111.859353650003 FLK_2 1597619.03779818 194333.479399266 3521702.19190521 67296.0139138501 2705970.23432176 912469.690959305 3970.704553725063 2641.345712371747 1517.6926273769814 30325.2979391289 2377.865422708306 359.09453610686137 1668.3164795347504 27406.345767854 1680.9364725444452 205.39091514398987 714.1843644344958 644.8742594313468 2408.527742507431 2460.7959190941474 3669.5757170739867 223.7308376037026 L-Ergothioneine 145882953.049238 170698738.546793 199193353.076664 166906135.561295 145087330.639451 40614117.9593187 14692869.7183928 13718703.2608386 8831664.43524778 26031919.7734929 4520444.9075149 8234004.84010815 12282954.7004976 9274034.42092644 13012185.1197788 4579075.26665015 12108410.5555103 4747773.00080544 5404454.00407454 6594616.43474722 5400887.54723282 8561534.42056632 N1-(2-{2-[2-(acetylamino)phenoxy]ethoxy}phenyl)acetamide 9577985.3756349 13611081.40774 19121788.7077084 7258506.04793588 15394638.6084379 4783898.45862052 239018.399819993 123922.474701616 88828.5120448347 228939.961410431 2356.634413256777 20352.1551818301 234716.037368016 309390.800255257 1965.6400826003098 1261.0821803395122 2267.213344189874 2154.581666536785 341.337507156549 744.0922192060091 418.31823689453176 2578.2648989411546 Prolylleucine 3958823.43329961 5809608.41429404 4847731.68172701 3481201.65427755 3254932.4231484 980833.717675119 802047.756054116 399374.275081041 868465.507925457 1313977.63892522 219738.749163546 325396.566094549 1464408.3547592 1930591.11185392 176599.33998398 384729.993401296 100504.726879968 104335.068866318 299732.239367444 138374.213703892 142517.27491572 208471.369804348 tert-Butyl N-[1-(aminocarbonyl)-3-methylbutyl]carbamate 61294597.9025733 82130798.9238033 81440687.8146746 11127732.2980293 21156264.9844925 21341756.9846561 2056298.23279421 1783196.11158338 2039841.43817876 5298777.49845088 146447.855147674 248115.776757934 3025683.220676 5367070.09682691 72864.0914022196 216900.127527833 68421.4759657261 140425.678216874 66869.3406520888 44083.487370263 153594.922509269 105335.083887655 Tolycaine 75744102.2571486 91898275.3734337 118987363.329062 37365728.3319118 113620938.99365 35135191.7094823 3508662.36367147 2476848.40256002 1830828.1394384 6164354.41489469 183238.384794533 263858.361329563 3530842.47959535 5643444.52590843 151114.032620296 427859.645122349 2441.8348048235393 190886.804100571 294558.931561439 67511.7502863475 308886.604844254 252583.941291637 UDP-N-acetylglucosamine 1417301.15079756 742253.151876845 792135.301214678 426606.052140904 1574380.78754899 1620296.49846715 2405489.23163101 1730.6747964867504 207812.725931317 3372.244784559448 631584.281061982 104678.59795222 300.8022734790812 1782.6560665983475 380040.563991782 3186.4504315496697 1159216.14112653 768442.538352001 1786679.73554079 1187904.46078732 789701.953825201 916547.057743418 Xylazine 8444740.20770936 2097483.55805783 3334856.85026768 20137664.9137818 5958669.32888688 5942029.15633904 1181235.72879335 55351939.7990026 1367647.0267317 1141856.68522604 70094548.2938531 15691447.1466999 7346556.22761203 8130981.70524466 1112066.73012539 12688598.6263233 88660602.2516362 75369394.2428477 302788162.114725 196728576.53887 3032779.85093878 175828291.264674 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Neutral_masses Retention_time 3'-Adenosine monophosphate (3'-AMP) 347.06284 3.853 4-Acetamidophenol 151.063329 5.93 4-Guanidinobutyric acid 145.085127 2.82 Acetylcarnitine 203.11536 2.452 Adenosine 267.096754 5.38 Anserine 240.12224 1.3 Arginine 174.111676 1.21 Betaine 117.07894 1.267 Carnitine 161.10494 1.395 Choline 103.099714 1.27 Cytidine 243.08546 3.332 Cytosine 111.0432 3.333 Deoxycytidine 227.090606 4.38 Glucose-6-phosphate 260.02973 1.099 Glutathione 307.0837 2.456 Histidine 155.069477 1.14 Hypotaurine 109.019749 1.14 Hypoxanthine 136.038511 4.26 Indole-3-acrylic acid 187.06322 6.154 Isoleucine 131.09458 3.835 Leucine 131.094629 4.18 N-Acetylmannosamine 221.08993 1.305 Nicotine amide 122.048013 4.72 Nicotinic acid 123.032028 2.8 Pantothenic acid 219.110673 5.79 Proline 115.063329 1.47 Propionylcarnitine 217.13137 4.778 Pyroglutamic acid 129.042593 2.62 Spermine 202.21547 0.911 Taurine 125.014664 1.14 Thymidine 242.090272 5.53 Trigonelline 137.047679 1.5 Urocanic acid 138.042927 3.32 1-Methyladenosine 281.112404 4.53 3-Methylhistidine 169.085127 1.13 Alanine 89.047679 1.17 Allopurinol 136.038511 5.05 Asparagine 132.053492 1.14 Butyrylcarnitine 231.14693 5.621 Carnosine 226.10659 1.26 Citrulline 175.095691 1.3 Creatine 131.069477 1.54 Cystine 240.023848 1.12 Glucosamine/ Galactosamine 179.079373 1.23 Guanosine 283.091669 5.12 Homoarginine 188.127326 1.55 Isovalerylcarnitine/ 2-Methylbutyroylcarnitine 245.162708 6.28 Lysine 146.105528 1.09 Methionine 149.051049 2.33 Methionine sulfoxide 165.045964 1.3 N1-Methyl-2-pyridone-5-carboxamide 152.058578 5.05 N8-Acetylspermidine 187.168462 1.42 N-Acetylglucosamine 221.08989 1.463 N-Acetylmethionine 191.061614 6.19 N-Acetylornithine 174.100442 1.66 Ornithine 132.089878 1.05 Pentoses 150.052824 1.32 Phosphocholine 183.066045 1.14 Pipecolinic acid 129.078979 2.01 Thiamine 264.104482 1.87 Threonine/ Homoserine 119.058243 1.2 Trimethylamine N-Oxide 75.068414 1.44 Tryptophan 204.089878 6.15 Tyrosine 181.073893 4.4 Xanthosine 284.075684 5.34 2-(2-amino-3-methylbutanamido)-3-phenylpropanoic acid 264.14733 6.526 2'-Deoxyadenosine 251.10168 5.455 6-Methylnicotinamide 136.06366 1.473 Ecgonine 185.10513 2.264 Esketamine 237.09167 6.676 FLK_1 406.25813 6.229 FLK_2 406.2581 6.015 L-Ergothioneine 229.08833 1.629 N1-(2-{2-[2-(acetylamino)phenoxy]ethoxy}phenyl)acetamide 328.14246 6.582 Prolylleucine 228.14733 2.711 tert-Butyl N-[1-(aminocarbonyl)-3-methylbutyl]carbamate 230.16295 6.14 Tolycaine 278.16302 6.847 UDP-N-acetylglucosamine 607.08184 1.658 Xylazine 220.1033 6.701 METABOLITES_END #END