#METABOLOMICS WORKBENCH Lxu_20240904_102722 DATATRACK_ID:5167 STUDY_ID:ST003462 ANALYSIS_ID:AN005690 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 NEGATIVE 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_AN005690_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 Inosine 45780516 55047636 50523756 48853744 62816252 35586684 31227120 10858479 7644725 10735352 6288115 5974116 19649036 20348736 4477587 6000016 6752405 6538274 8497541 6472222 2234838 1697756 Malic acid 3474171 6327917 4146195 5832714 4358471 1834438 635413 267112 579209 936404 107161 4409 760144 2013845 177724 312105 58137 74534 171792 58815 279674 271646 N-Methylaspartic acid 22770748 27781068 37785228 24252506 26124790 12013677 5264023 2676915 3634861 5639747 814222 807862 3905685 8623340 780368 2202881 724516 849343 1065754 740212 1002956 1011268 Serine 3058204 3612084 4752345 2443686 3621825 2019374 883790 36465 441340 634811 195874 2416.5198075895646 818161 736000 39005 149195 34734 80689 98698 33132 95991 90746 Succinic acid 305913 290195 811274 310353 568445 206264 231516 180642 342375 685276 116942 115250 149153 514766 73485 142450 89699 70310 132282 83086 455569 325669 Xanthine 15731719 20790344 26651890 18827162 22645024 8284762 5766370 2559442 2797088 3477485 1678683 1423306 6377200 5823783 959326 1227575 940091 1201558 1163549 970433 1069111 790206 2-Aminoadipic acid 626852 896826 585662 1048517 299702 94262 245335 118350 266805 179418 46214 50517 298727 1455245 55923 229103 48515 50043 65559 56695 63789 46469 2-C-Methyl-erythritol-4-phosphoric acid 6634855 6297190 4990310 10135264 5055462 3918632 2379675 924588 546759 3684325 455573 620735 2263220 2012889 283135 1016733 183602 175607 524376 289966 334930 455488 3-Indoxylsulfuric acid 1255033.79864909 282257.727222194 646827.585068299 1527983.0599324 440631.792667888 298271.189185634 701869.210743259 439074.022180578 1443364.05110068 153038.20515931 1300539.75680277 83507.6654513055 5624056.72123059 1590016.14736294 249524.860650478 621611.517678911 305158.187833005 17341.3059831641 452140.450116236 268371.342446822 126909.627915064 234623.209552842 Allantoin 2092601 510524 685027 628252 516033 225250 360443 201266 575461 256184 124613 45992 2655682 710956 231889 628417 27028 39276 69852 73974 178133 174898 Aspartic acid 6237345 8046150 10862224 5980010 6602317 2985046 2444271 939514 1510439 1953622 241286 191425 1820567 1725100 157495 291239 156231 242364 354424 155231 233055 255608 cis-Aconitic acid 11474651.7960438 19179566.4122856 16735410.9178084 15778031.0597244 23388685.9014158 8998973.05245187 2134369.00949681 561554.587138689 1518003.67893845 1218100.59069894 1046040.47296768 264477.943400597 2728280.77659756 2845810.27101181 211667.69062156 1160940.24538183 207251.329308401 671827.503005324 566234.245122684 482002.069433349 958082.765742035 951036.102734644 CMP 1380352 1335456 2116440 853598 1419902 914359 333380 123043 241969 154298 73892 49664 207910 302862 68032 95127 103142 62604 96631 88476 89966 123007 Deoxyinosine 10399822 21845056 22869248 18135248 8363371 7006392 143455 5400 665.5852703311376 100858 552.5179103317183 1610.4708696596504 47626 204567 6866 56199 1034.030862873454 1688.213821953001 135.05402299370982 3104.014318599878 171.26909066606765 3098.7638967402536 Glucuronic acid 2771392 2657461 4622437 1439302 2409355 472323 352867 2800.457212448114 76401 263161 899.71402142965 3457.493086935953 658913 690390 3593.57986321384 125461 1590.2013810335056 2703.733431041826 971.0825609002001 189.30779781213758 3652.106132693355 2170.4633935157453 Glutamine 20192770 14686938 20091802 10945483 19711130 6729825 5451535 1134483 2252646 3190177 778132 870901 3863598 4463807 947279 828324 883825 967022 969308 954296 1235921 810362 Glycylleucine 1737839 2716714 4807121 1296179 3438330 760694 101537 34862 37335 82697 5639 2942.312405799008 72127 153721 193.71184423544773 2696.146841711418 3575.9766603365574 394.99349135290674 2815.523640214124 299.8491861829504 639.3091807599807 5209 Hexanoylglycine 408479 146001 297476 527053 376581 270258 122345 118082 344120 77694 60527 21793 2806329 871869 43338 76331 54749 1741.0570635923182 6658 97151 48959 32199 Hexose dimers 195426 273302 17090 1649884 155097 999099 319678 5259 93028 25194 16498 17015 76636 1700.1840667507593 48135 39377 71703 13036 240307 49810 9325 13802 Hexoses 2544514.25219099 2928990.61369629 4883345.40369461 5496372.00059237 3635045.5146714 1806833.51695239 1266312.0242559 571966.276024611 573656.407887964 2329356.30380081 805793.49560834 936894.87794555 1363976.79204917 3193788.77643315 459993.121217656 637004.934270703 393574.533275894 169308.836075094 651401.84313396 537685.149244857 484540.971339001 756650.472716459 Hippuric acid 540936 325213 418526 946444 283604 212598 150955 15452 168928 48548 164951 8328 3245740 423718 231.9534708378428 16169 7812 2522.75449827719 23045 36805 3411 29984 Isocitric acid 2382287 3673876 3089576 3062944 4017557 2006756 624997 240042 258434 424235 151559 88887 453441 769328 157618 158191 65535 148733 154854 73089 97915 135738 Itaconic acid 806545 11297007 4973576 3012149 114740 9618 4622850 6054 2042967 5903769 32324 16301 61898 2873205 204385 185636 5775 42326 10530 5518 399997 1891051 Lactic acid 103510888 98684080 99040008 122157120 95266248 68648864 31657522 12751986 17627976 40972944 9674898 4945153 24454812 37407344 3993896 7251846 4806091 6654965 12109332 5824474 9594320 9245231 N-Acetylalanine 226201 383316 345834 279607 210822 99966 111569 38861 86229 184776 21215 33656 80972 105888 27404 25416 18659 18680 8196 15658 26261 34973 O-Phosphorylethanolamine 3104499 3271158 3252612 2536652 3312480 2050959 2230854 797312 1260517 1214080 609122 386384 1748801 1044707 346620 236328 399884 499655 524775 490013 905968 420346 Oxidized glutathione 6625114 12821172 22215828 9574366 23174464 11498272 4202082 323.8645481720952 2450.791014586097 1351.438536816576 1378985 190850 3483438 919.7892404651747 72.60491295505567 1564.8874633498006 444072 493950 297540 574636 11762 287703 Phenylalanine 3543429.12890469 4239154.78465621 6327588.12293289 2937322.37919614 4101115.80406655 1334767.54673623 530726.465677419 205525.204671456 307811.397156712 628512.675619841 72836.3662974253 69513.5782133599 563012.652680975 634603.326881105 56412.5296169437 111557.499158591 1232.7135033795673 41845.1393284615 72007.5927742563 48665.8922602737 84418.410606939 76610.2731088192 Ribulose 5-phosphate 2647341 2553248 2227142 4326773 2401421 1878604 3691572 1093262 2038109 818375 1295712 1009053 3066129 850788 616897 464104 607982 1061421 933187 785904 2115551 715409 UMP 5098248 5896524 4587809 2947640 5941499 3767435 1127071 9560 201673 66426 198342 66816 102984 88765 96802 27948 247768 158743 163628 212776 77296 343776 Uracil 1831459 2221584 2534195 1674440 2628155 858217 873577 301295 1045430 1459882 157436 167345 586180 1346319 160617 240967 129804 63756 146576 223273 339030 298698 Uric acid 13547657.5307391 13353900.9651374 18133939.1414231 9414112.06302686 17943978.0370444 5974804.23760455 3035142.58421107 1413571.11933811 2834496.34816266 2998454.013053 1300233.25702936 843241.903434151 3144414.0772287 2583020.25711634 603427.707039257 631307.296732629 829735.517396491 953571.818814819 763174.148803641 676749.916698157 818717.812973843 693428.516876578 Uridine 16092092 13927561 20443160 12719085 23255580 8117464 9788991 4015549 2831396 2407059 2594698 2313762 8349587 7771144 2349976 2847753 1774388 2282405 2111657 1894536 1316541 300832 α-aminobutyric acid 744501 768317 1281330 933903 524687 438421 115688 74840 95213 176919 20656 5013 140009 243733 16984 79230 13683 2323.0494335333738 37194 16643 20024 19736 2'-Deoxycytidine 5'-monophosphate (dCMP) 6603335.43475187 12103860.3754588 8727168.20994872 8895015.27394291 2767974.64511626 4510492.87747564 417.53666977294347 3906.236910753344 1457.0891887814316 676.7844561528489 3909.2825805923644 2206.521356468287 3114.1845121668116 1010.7856435880765 2875.6012868315665 270.4199942276149 3802.479028381606 3040.288498154287 1036.525120503459 3928.985112096016 3522.422637829809 2581.659800648769 Uridine 5'-diphosphogalactose 1441207.82608106 2026859.33171142 1211500.6672982 1445448.99938008 1812579.35528191 1618370.15039557 794294.582896196 893.115923471556 1542.913857774976 172.35984151094596 107489.170192468 2853.0117332716213 2708.3833168267965 1650.7136587639866 2091.484441442703 3029.406724429864 233095.816674097 326481.784302754 322628.073181531 319950.218617323 3178.853627543717 53379.3128761033 α-Aspartylphenylalanine 4718227.40359709 6906729.08373818 10508827.8894674 3029776.20786188 7184473.90193497 2251914.84021304 150152.574649748 102186.454859268 118350.706799809 286398.850703199 793.4023331043174 15279.9888282363 305775.585253942 448676.795326093 3508.0543906685907 18672.8608089723 2339.819933768087 2714.002697728845 1345.9553136802813 193.643135624995 3424.213686071453 20937.2091214437 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Neutral_masses Retention_time Inosine 268.08077 5.05 Malic acid 134.021523 1.6 N-Methylaspartic acid 147.053158 1.22 Serine 105.042593 1.12 Succinic acid 118.026609 4.3 Xanthine 152.033425 4.56 2-Aminoadipic acid 161.068808 1.47 2-C-Methyl-erythritol-4-phosphoric acid 216.03989 1.22 3-Indoxylsulfuric acid 213.00956 6.11 Allantoin 158.04399 1.37 Aspartic acid 133.037508 1.14 cis-Aconitic acid 174.01639 1.612 CMP 323.051852 1.81 Deoxyinosine 252.085855 5.19 Glucuronic acid 194.042653 1.13 Glutamine 146.069142 1.18 Glycylleucine 188.116092 5.83 Hexanoylglycine 173.105193 7 Hexose dimers 342.116212 1.47 Hexoses 180.06336 1.224 Hippuric acid 179.058243 6.44 Isocitric acid 192.027003 1.56 Itaconic acid 130.026609 5.52 Lactic acid 90.031694 2.09 N-Acetylalanine 131.058243 4.27 O-Phosphorylethanolamine 141.019095 1.11 Oxidized glutathione 612.151962 4.51 Phenylalanine 165.07895 5.569 Ribulose 5-phosphate 230.019154 1.15 UMP 324.035867 1.88 Uracil 112.027277 2.49 Uric acid 168.02827 3.778 Uridine 244.069536 4.61 α-aminobutyric acid 103.063329 1.22 2'-Deoxycytidine 5'-monophosphate (dCMP) 307.05702 2.207 Uridine 5'-diphosphogalactose 566.05548 1.5 α-Aspartylphenylalanine 280.10599 6.297 METABOLITES_END #END