#METABOLOMICS WORKBENCH Lxu_20240904_081105 DATATRACK_ID:5162 STUDY_ID:ST003457 ANALYSIS_ID:AN005679 PROJECT_ID:PR002122 VERSION 1 CREATED_ON September 4, 2024, 7:12 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 heart to support understanding of early metabolic shift in ST:STUDY_TITLE presymptomatic sepsis patients. (Part3 mice heart 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 heart tissues in mice model revealed early septic ST:STUDY_SUMMARY biomarkers in heart. 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 SA020913 Sample source:Heart | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-027-SA020913_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-027-SA020913_pos.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA SUBJECT_SAMPLE_FACTORS Bl6J_23_0269 SA020994 Sample source:Heart | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-022-SA020994_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-022-SA020994_pos.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA SUBJECT_SAMPLE_FACTORS Bl6J_23_0203 SA020966 Sample source:Heart | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-025-SA020966_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-025-SA020966_pos.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA SUBJECT_SAMPLE_FACTORS Bl6J_23_0267 SA020980 Sample source:Heart | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-029-SA020980_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-029-SA020980_pos.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA SUBJECT_SAMPLE_FACTORS Bl6J_23_0201 SA020952 Sample source:Heart | Group:Sham / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-021-SA020952_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-021-SA020952_pos.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA SUBJECT_SAMPLE_FACTORS Bl6J_23_0271 SA021008 Sample source:Heart | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-019-SA021008_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-019-SA021008_pos.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA SUBJECT_SAMPLE_FACTORS Bl6J_23_0199 SA020938 Sample source:Heart | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-020-SA020938_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-020-SA020938_pos.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA SUBJECT_SAMPLE_FACTORS Bl6J_23_0273 SA021022 Sample source:Heart | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-017-SA021022_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-017-SA021022_pos.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA SUBJECT_SAMPLE_FACTORS Bl6J_23_0274 SA021029 Sample source:Heart | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-013-SA021029_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-013-SA021029_pos.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA SUBJECT_SAMPLE_FACTORS Bl6J_23_0268 SA020987 Sample source:Heart | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-031-SA020987_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-031-SA020987_pos.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA SUBJECT_SAMPLE_FACTORS Bl6J_23_0197 SA020927 Sample source:Heart | Group:CLP (24h) / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-018-SA020927_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-018-SA020927_pos.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA SUBJECT_SAMPLE_FACTORS Bl6J_23_0204 SA020973 Sample source:Heart | Group:CLP (24h) / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-024-SA020973_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-024-SA020973_pos.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA SUBJECT_SAMPLE_FACTORS Bl6J_23_0202 SA020959 Sample source:Heart | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-026-SA020959_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-026-SA020959_pos.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA SUBJECT_SAMPLE_FACTORS Bl6J_23_0198 SA020932 Sample source:Heart | Group:Sham / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-033-SA020932_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-033-SA020932_pos.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA SUBJECT_SAMPLE_FACTORS Bl6J_23_0200 SA020945 Sample source:Heart | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-028-SA020945_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-028-SA020945_pos.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA SUBJECT_SAMPLE_FACTORS Bl6J_23_0190 SA020892 Sample source:Heart | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-032-SA020892_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-032-SA020892_pos.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA SUBJECT_SAMPLE_FACTORS Bl6J_23_0272 SA021015 Sample source:Heart | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-015-SA021015_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-015-SA021015_pos.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA SUBJECT_SAMPLE_FACTORS Bl6J_23_0192 SA020899 Sample source:Heart | Group:CLP (24h) / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-010-SA020899_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-010-SA020899_pos.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA SUBJECT_SAMPLE_FACTORS Bl6J_23_0189 SA020885 Sample source:Heart | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-034-SA020885_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-034-SA020885_pos.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA SUBJECT_SAMPLE_FACTORS Bl6J_23_0193 SA020906 Sample source:Heart | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-012-SA020906_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-012-SA020906_pos.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA SUBJECT_SAMPLE_FACTORS Bl6J_23_0270 SA021001 Sample source:Heart | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-011-SA021001_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-011-SA021001_pos.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA SUBJECT_SAMPLE_FACTORS Bl6J_23_0196 SA020920 Sample source:Heart | Group:Sham / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-014-SA020920_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-014-SA020920_pos.mzML; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA 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; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA 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; RAW_FILE_NAME(Raw file name positive ion repeat1)=230704-EXP-PAN-1-044-Blank_004_20230706031901_pos.mzML; RAW_FILE_NAME(Raw file name negative ion repeat1)=230704-EXP-PAN-1-044-Blank_004_20230706031901_neg.mzML SUBJECT_SAMPLE_FACTORS NA QC_001 Sample source:Heart | 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; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA SUBJECT_SAMPLE_FACTORS NA QC_005 Sample source:Heart | 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; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA 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; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA SUBJECT_SAMPLE_FACTORS NA QC_007 Sample source:Heart | 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; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA 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; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA 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; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA SUBJECT_SAMPLE_FACTORS NA QC_006 Sample source:Heart | 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; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA SUBJECT_SAMPLE_FACTORS NA QC_008 Sample source:Heart | 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; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA SUBJECT_SAMPLE_FACTORS NA QC_004 Sample source:Heart | 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; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA SUBJECT_SAMPLE_FACTORS NA QC_009 Sample source:Heart | 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; RAW_FILE_NAME(Raw file name positive ion repeat1)=NA; RAW_FILE_NAME(Raw file name negative ion repeat1)=NA #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 Heart #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 ST003457_AN005679_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 SA020885 SA020892 SA020899 SA020906 SA020913 SA020920 SA020927 SA020932 SA020938 SA020945 SA020952 SA020959 SA020966 SA020973 SA020980 SA020987 SA020994 SA021001 SA021008 SA021015 SA021022 SA021029 Factors Sample source:Heart | Group:CLP (24h) / 13C-Serin Sample source:Heart | Group:CLP (24h) / 13C-Serin Sample source:Heart | Group:CLP (24h) / Vehicle Sample source:Heart | Group:Sham / 13C-Serin Sample source:Heart | Group:Sham / 13C-Serin Sample source:Heart | Group:Sham / Vehicle Sample source:Heart | Group:CLP (24h) / Vehicle Sample source:Heart | Group:Sham / Vehicle Sample source:Heart | Group:CLP (24h) / 13C-Serin Sample source:Heart | Group:CLP (24h) / 13C-Serin Sample source:Heart | Group:Sham / Vehicle Sample source:Heart | Group:Sham / 13C-Serin Sample source:Heart | Group:Sham / 13C-Serin Sample source:Heart | Group:CLP (24h) / Vehicle Sample source:Heart | Group:CLP (24h) / 12C-Serin Sample source:Heart | Group:CLP (24h) / 12C-Serin Sample source:Heart | Group:Sham / 12C-Serin Sample source:Heart | Group:Sham / 12C-Serin Sample source:Heart | Group:Sham / 12C-Serin Sample source:Heart | Group:Sham / 12C-Serin Sample source:Heart | Group:CLP (24h) / 12C-Serin Sample source:Heart | Group:CLP (24h) / 12C-Serin 1-Methyladenosine 5462605.20625919 4167504.51880049 4194183.49038763 3514722.72137457 2355935.98487762 3064668.16856953 3341849.72384737 4525413.66741579 4273089.60693694 3761936.2713315 4226464.82918602 5085816.90733263 4938260.7005839 3251437.86310664 7108227.13902854 10675636.5241726 5939415.61882657 4658260.97106389 5299481.33391659 4895000.54178186 2327695.48158492 2456855.70283193 3-Methylhistidine 19658392 7761481 6458170 18095474 5156842 6680015 6311043 15728292 8862319 10421979 7301917 35600536 12825728 22832936 16805098 25043402 14811110 10978953 11445160 4993434 4893120 5631849 Acetylcarnitine 1575647455.96949 1185366729.06991 1379188494.3942 1832120927.7854 734226173.936918 1914623480.45937 1206389746.89819 1738729429.80277 905191475.762614 1465088564.24907 1471150169.57981 1839678396.77952 1855920129.63598 1675749758.41328 1231548800.58015 1560733414.54428 1797269915.24793 2059325444.00452 1891935346.8644 1033284268.59319 1430742335.84288 1361321003.72048 Adenosine 158932781.765941 56005242.4384615 173832833.357781 62448092.7355606 30773219.0817672 59113228.0069003 100271352.076054 61519551.609695 47925193.8809784 127850512.986154 41276994.5882347 53313285.0712377 65256535.3745191 178944499.189026 204732629.253138 131571377.738849 50910118.4121575 54438925.0928516 27655717.3772889 14691195.2045435 62899951.5454458 90920115.2870311 Allopurinol 316702528 244153536 295648288 296747456 203062448 289695168 299087328 331697952 275165216 290666048 262493472 339591072 372905024 317327200 336508800 367912256 357080224 330318592 339175680 197784368 231253200 223926464 AMP 11989146.415981 1411580.15109735 7105291.13966989 1594266.1849115 538675.985083066 2450338.89761066 4319159.11889801 2351677.7906778 2024667.19276973 7560925.47591115 1033692.78813646 1555679.0866692 2447658.10656781 8864816.91756767 10310793.982005 10682247.3864493 1454323.11129882 3158492.62231853 1012686.23289612 335509.777121806 5301254.14249921 10689056.9152017 Anserine 2381151 2406400 1970155 2687660 1318891 2144137 1660840 2125821 1450691 1936913 1722235 3041899 2084276 1921604 2589235 3565085 3021629 3225287 2674431 852744 1476403 1431777 Arginine 59356048 84558792 90154208 67350632 61901112 60512532 109604264 76331056 94102320 100100432 83069952 85245640 80997112 83652144 81931432 98043584 87690472 74147968 67232424 38691492 44065248 51834856 Betaine 111453896 84283920 101583104 50335220 66784168 187610688 88415296 73010864 73948288 87923424 244531040 84267640 82907872 70046336 57485568 93313312 114663120 129048392 152148448 67180576 49352948 42917972 Carnitine 2176090624 2267950080 2431010048 2170174464 1553881216 2172285440 2174134272 2332925184 2514030592 2307383040 2314636544 2533478400 2370269184 2050613888 2263651584 2726374656 2546689536 2059449600 2497850624 1272012288 1514119936 1619443456 Choline 505822048 801665216 598840960 640628800 328574912 550873728 577318912 571479936 572302656 590162240 622501184 746057600 637687040 494957248 469733280 595112384 697221760 557968896 710235776 410975168 327112032 296960480 Creatine 1233508736 1304206208 1212865152 1261516416 921440896 1372543232 1219801728 1419906048 1229823872 1291545472 1272994816 1555842048 1418796032 1396291712 1401876224 1556782464 1565261056 1398919552 1435459584 913756032 1093444992 1082971904 Cytidine 25293115.2265221 20617155.3679262 12640699.1128608 18205407.6936819 11744854.3288058 13426003.4563877 15006473.9075639 15283855.8627401 19684434.4562061 10246801.8200071 18174529.9960035 25112707.0840864 17320472.5070501 17560072.4461238 26538257.7105744 31780291.7530461 20515943.1061274 16135991.1012902 21683386.4609811 8597612.25333243 13010581.4898546 13930303.2056861 Cytosine 37372301.930196 30280041.204021 21176007.528519 27689868.454386 17493810.1797189 21810884.2971992 24090448.8003276 23403714.3823582 30475455.8783064 15978586.7693834 26383259.1697069 37658770.2196293 26320363.914356 26587369.2469192 37079394.4247319 42910227.0824673 31086212.1443997 25278644.6936917 31102662.7887464 13498319.8219667 21276062.6138014 21077285.1789505 Guanosine monophosphate (GMP) 1485189.97728603 50849.9814208724 1018292.61919074 28611.9331323036 10030.5943571666 174537.25174437 1078650.40901003 217903.497555953 70159.2603293042 937397.771185082 47221.285791986 54385.8359747863 317302.648334712 1574498.12630045 1881514.78598989 2243549.5823803 41571.2119860185 261720.318603474 1921.438718906053 2270.6240387859157 651279.985280921 1049057.54158084 Histidine 345257238.349365 369222020.817364 323618642.640826 355631215.256589 258948520.444504 319711159.584775 311804713.028797 384814751.502886 333349941.574589 327072328.297739 378049067.644519 377623861.259758 373392524.432965 350985614.301604 393906933.721873 422989838.132981 386125753.66055 350055581.081506 436491194.846513 246122339.147874 332648562.287719 305408613.290673 Hypoxanthine 308604992 379568896 285629600 324665792 286899168 352058880 278148960 357634624 409652224 286823104 387387456 426692960 343760960 337605984 324260576 341830400 407104256 376553696 436724864 298167296 299224480 314144736 IMP 15687692.199922 44472.3564432815 10200781.8702336 125408.180161265 2206.2630353118457 571528.847026849 23256018.7991086 793004.411235763 368330.480128023 15602418.5034782 855.2304940996454 642.6368477265898 2805540.72613625 16044833.4780621 24529010.7416511 32835378.7585393 20280.0924181867 717445.325675951 952.8654776510676 1727.3200703300286 8884440.08109824 15820732.6516161 Inosine 102828800 80130856 99021656 95630832 63289004 95692456 99561840 111127448 88550352 96645832 82658272 111389312 123213696 104891416 114153920 120588400 119372472 109224352 110406480 61967580 73383200 70698824 Isoleucine 7625316 7991871 8491081 10345748 5190103 6803623 6750544 11688205 7143505 8623310 11202990 9251508 7489593 9241786 6209473 7069273 11901946 8521942 8637283 4327302 3912760 5074679 Leucine 24555258 39913040 31211290 33912044 19754774 27377674 27900958 32304036 28046258 26670248 39205728 37198328 34968040 30806988 29226538 25475166 32381158 20645254 23357984 8787867 9456445 10663047 Leucylalanine 2680114.16650957 4181821.19513423 6408729.72091321 4134072.07408962 2738920.04341956 4756831.97993668 3668830.72679125 3916775.34368486 2637895.71328606 4028650.53442747 5532889.69544982 2368879.83175738 609162.445897346 657024.333574512 497816.234881175 1329797.6608424 1613450.16905676 182890.611020969 795553.702721379 108043.022676703 278837.155151523 170712.485900298 Nicotine amide 771111925.512487 751231430.968741 697331980.434894 688303809.850601 467078367.148937 746496430.353619 697744208.735987 786653868.197994 709759180.734168 754258857.487057 719286172.251205 870902656.885464 771719036.973027 725329701.165512 812272870.532266 828471301.732913 899026843.159038 843073546.381031 852898207.328333 495808318.036891 587973808.549862 570830336.28856206 Pantothenic acid 237101040.3501 133702530.729668 130881185.657222 187128200.384352 50986045.9692895 117694035.417429 101160231.378008 145850919.38551 123859817.037903 124726979.703742 73658973.3400295 170980984.5976 145360016.851939 248476814.41752 146559029.018806 206451954.655064 156209529.907475 112262182.333271 97271728.5916606 39774526.4767769 63623832.6325543 112635190.917639 Phosphocholine 260791125.558249 325687765.805335 273789573.702672 301409696.203831 214150704.17885 255471836.221737 265111282.12336 341536449.112407 288598658.523936 277901844.338519 312113026.619022 329952010.085127 328079833.93865 295254298.257524 323022132.696505 347280696.744889 332227431.656267 288464677.572505 389609412.164155 209304787.931414 287717823.393578 262784700.942849 Proline 77252968 77465624 72677528 80322624 36750328 70996904 81645352 67328472 60883212 75332864 63002844 88075024 69897928 85890784 69121048 85180656 74976032 73328392 72038000 31754844 44916732 43411488 Propionylcarnitine 41457096 4150748 31625998 49599752 3665700 29192826 16224270 52213764 3550033 25155406 9591731 19633054 23398184 37212036 6843627 10760649 15161309 37006028 18598484 8436212 11445394 16605660 Pyroglutamic acid 10071725.9978496 8261747.69658422 8070674.44605477 10818980.2517938 6907039.24606925 6992579.95913096 7836944.72613816 10656419.6864309 9405992.73961979 6960595.8196416 7815542.37319822 10127765.9585591 7615673.64186978 9860801.12577916 9379575.70949483 11748525.402579 9705740.50047709 7784764.26349256 9541401.63641407 5062415.83116594 4510786.86112633 5076139.68188086 Spermine 16922161.0148781 46794044.0128169 31820891.255133 32921033.4907518 16365542.3417725 23302235.3899404 30647706.2609614 15844853.6220554 35600104.8823547 22955725.7551867 31448389.9473735 37285469.3317617 39499758.5395899 30984261.7971605 36221627.8965185 47808321.8584706 32277524.4101462 16690762.1046486 19732372.2186555 6029971.16112272 8169016.75851396 4746971.38854119 Thiamine 12281017 12762924 12950251 15414345 6600828 12726489 12143842 15798408 11193549 13693219 15020843 21987150 16391496 12439007 19628250 22257966 21321746 11905988 17797720 5094281 6410484 4959214 Tiglylcarnitine 2875270 3570149 4340407 4848039 2858046 5169500 1582661 5684764 2997652 5179670 3659527 4144968 4355710 2984981 2731682 2451000 3904315 5196478 5196191 1221460 1706083 1938265 Tryptophan 3169801 5111524 5346872 4462231 2306866 3531660 3742739 4392432 3672342 4479802 3786284 4738957 3677767 3628117 2525037 3465775 3900194 3651458 2982855 1497412 1693806 2012277 γ-Aminobutyric acid 5407889.94880565 13223777.7863789 5884883.01871897 9446638.31061547 8702971.77200271 8114559.85891952 5093961.02884843 9753489.96465047 10711454.3093364 5504991.00731398 10346947.9931552 12477932.0874385 7994121.52141558 7710424.85490493 11961432.682403 10931973.1129328 11638017.0167017 9552056.2408559 11728110.5072242 5799901.21152841 5515455.43808069 4500766.35586238 3-Methylxanthine 341662 309249 215948 320224 186013 407111 172212 310913 245694 195138 349525 522346 279582 308320 280052 343158 450393 430949 452578 183203 182296 169698 4-Guanidinobutyric acid 1737993 1812675 1880315 1791373 1159446 1956183 1807622 2381388 2018665 1916722 2055601 2169351 1943415 1688748 1887600 2884504 2664640 2018383 2404257 972136 1340860 1278503 Adenine 15546143 29738500 13997328 21480986 16292094 32588498 3433167 32656204 17591454 10533200 26785462 20709202 10551775 15256257 8922490 9839161 28048402 39454896 27378904 14567492 13272140 14481994 Alanine 10148341 18096188 14345361 12923627 6787054 22167126 13582278 18435994 11975092 16223790 16924306 18522118 18967198 8777848 5165329 6248326 23335326 21027106 20979022 9416480 5586757 8045529 Asparagine 1513913 1903831 1671137 2178964 1371896 1939393 1781630 2159047 1765563 1765287 1649695 2227638 1856052 1905374 767971 945225 1990361 1874209 1503929 1040085 521488 696367 Butyrylcarnitine 27736604 2656054 11806713 34122624 13688662 34947216 2173496 40645648 3763403 16359906 25721852 26095970 18493560 56588456 9001794 10093177 22316418 29527064 26538360 13387142 23646162 37524408 Carnosine 4629774 4137854 4587466 4999468 2126548 3098255 3376373 2857996 2399003 3399709 3634805 3689492 3527198 3057634 6115628 8401970 4773374 5058583 4220970 980272 2819168 2309688 Deoxycytidine 930769 1239895 653051 1012076 590693 774687 565678 1149231 737393 563796 696728 1546455 1130041 1225409 1566687 1594830 1664385 1191278 1156393 372291 653908 556796 Glucosamine/ Galactosamine 2736482 520169 2934509 3275673 471131 922872 10171512 1798768 1011164 5258377 2030004 6225673 4438907 1797196 8200033 11416219 3930335 1410773 2666716 1223742 955612 889404 Glutaric acid 320345 193222 285940 245227 115251 237404 257679 285024 162396 331564 200161 373086 247579 215012 229666 293033 236038 231927 339077 139866 112458 124968 Glycine 783017 743291 665802 646643 529825 482261 539754 200875 703615 663170 41283 955484 615515 144556 747021 950611 1002149 759786 847628 610590 552742 576489 Guanosine 5825598.17481462 1432113.73425197 4782497.5700709 3550109.90670618 1359404.54683567 3882362.02172945 6295819.49893798 4378841.20878492 3255994.18868122 3831194.866127 1343661.44353406 2586831.75558583 5011250.3221227 7029529.60266053 8529862.42099923 6916789.60634916 3059754.6281766 3875940.90909544 1301532.15904379 671906.755133854 3521206.87210478 3979021.39935263 Hypotaurine 2050724 1296824 3025574 1439249 894579 1488991 2189808 1876828 2006967 2273843 1259855 1121584 1457123 1527804 1721603 2955528 1592880 1894896 1415903 1249880 1634628 2114746 Isovalerylcarnitine/ 2-Methylbutyroylcarnitine 6149380 15972324 6036173 19163572 9834451 7414705 3789563 10434447 8329022 6795435 10074058 14440277 5325181 7913549 5017859 6225267 6598108 7966835 7638021 2689542 6244487 3767086 Lysine 5904635 9430749 9751464 8343246 6853766 4846734 10505466 8531266 11550733 8978854 7351271 8684529 8361185 11673247 10284488 12860678 9260945 7972254 6807750 3490950 3833653 5666270 Methionine 5802563 6856235 7776289 7689554 4372815 8738008 7086195 6770162 5416710 7269340 8404909 8459755 6810647 5781096 4886291 6595040 7993221 6571759 6355828 3030362 3025359 3000905 Methionine sulfoxide 669598 1386912 690576 1342563 1063189 1489468 1084491 1261823 920138 782831 1584305 1520467 1280394 499989 650626 753560 1400553 1061488 1566292 264495 320773 226416 N1-Methyl-2-pyridone-5-carboxamide 5038715 755041 889464 382134 429029 546835 542189 804083 632995 788069 798641 609465 472189 686595 6144016 9283878 746760 554843 503748 992774 910337 384848 N-Acetylornithine 784696 509044 1059518 904029 588881 799526 757217 1105181 667609 853974 1326334 829140 1191407 697602 640510 864616 1118436 1027748 1219602 597157 463707 362754 Nicotinamide riboside 1076338.35156754 928243.796934008 525035.784789001 713373.722479436 368909.001879582 868534.584993882 522674.478899368 763298.318741458 403860.593972307 721168.254694688 462744.422332837 1126026.14696084 803382.439182419 876362.734805232 733251.832308612 1000008.17774875 608169.468577634 770965.459387258 380529.687325315 149305.124252912 355929.587438207 294037.099334272 Oxidized glutathione 3936515 4624232 5768211 8168115 2916938 10053567 6434539 12092343 3020871 5343763 7042712 14420859 21163582 10553675 8173767 8494167 19594980 12373582 12248486 3288301 2443757 3461525 Purine 171035 1254540 193900 222558 470270 326764 286991 255358 1169648 228374 691754 534133 313344 308750 229391 270873 485222 282664 581359 258457 201635 198137 Pyridoxamine 681431 929008 686054 1213421 554134 1317207 509652 979020 595598 655210 1382960 1202551 806547 767116 662647 762614 1894804 1754063 1355563 752237 509433 434191 Riboflavin 1073949 7304259 2070368 4563861 2586980 3391981 1291167 1674815 2896767 1252289 5265180 13871812 7969857 4830720 5533910 3058602 7103105 2907909 5420941 1475730 889233 598427 S-Adenosylmethionine 932897 692581 779348 1110137 844295 1921461 501512 1945707 836985 1290823 1401991 869422 2217616 932425 1212119 513920 1808441 2412492 1869882 356204 371647 1074944 Trimethylamine N-Oxide 12598914 4264268 9566193 4348731 4574752 1154507 5344185 10104623 10225403 5854995 30688654 9747578 13700762 3561440 13545197 21892148 21402030 3039535 22163498 9802745 6500418 4145726 Tyrosine 5363380 7945739 9152753 7198386 4996016 7333168 8020754 7036948 5693789 7331326 7310802 9668824 8901201 7062386 6065786 6437569 8513160 8300735 6920199 3143782 3273886 3578531 Xanthosine 4443225 3562205 4918079 3414121 1894855 3272831 3811829 4117254 3572874 5392434 3775000 5127057 4589964 3754834 3719122 5164754 4685942 3657125 5101339 1893132 1909149 2091283 2-(2-amino-3-methylbutanamido)-3-phenylpropanoic acid 8448838.48956611 16443463.9214725 17014113.4029436 13902850.9994766 5950550.45960382 10738841.2762021 10075409.2327829 8301629.17093828 7550536.18723868 8494929.06009498 12474158.4606026 18826981.8903398 10872849.8897527 7392322.72484689 9206533.80176068 5314400.74900222 4966886.51282232 2030735.36755258 2744818.15771906 687164.63549324 961104.077358605 851562.800089074 2,2,6,6-Tetramethyl-4-piperidinol 6104476.97041518 5040579.28722039 4783078.56014938 5034349.98366627 2771800.8123858 3513765.1548219 4500957.3143567 6661291.93251902 4688073.69979044 5901617.00826935 5066347.86457093 6353821.6873749 4953821.81701469 5144245.93776462 5316361.30068418 4762091.34843297 5418005.8145945 3804281.11121661 6405165.81776108 6231370.42639224 4948281.14842137 4653853.82445623 2,6-Dimethylpyrazine 6284371.76911215 4885680.11708937 5763976.40267022 6232525.32952541 1813124.60184157 3654188.92290697 4646621.78059476 5837635.82600313 3552192.57210507 5087267.27786484 5792343.79908859 8645571.86865908 4282249.77809146 5422250.5383782 4863474.70644016 8439418.2944467 8275394.09573851 3306400.18288977 7847446.7681884 4275070.50289235 4530944.53796052 2709472.76718408 2-Amino-3-methoxybenzoic acid 3378064.81820835 4196286.15527822 3573820.22606847 4296203.41091772 2748248.23940874 4197062.87920209 3503108.37875427 3691344.67069774 4112798.84611535 2845000.51382529 4730585.90525399 5753983.79180086 4868805.05166057 5436427.18808539 7007809.26784918 7120601.34557401 4875285.98193953 4866584.71295221 5681546.51188068 2186132.99953845 3691019.51061268 3108380.78266513 2-Amino-4-methylpyrimidine 21552994.3143428 13271140.2281702 13744494.761565 14204217.6229955 11325167.9648197 16795621.3465176 13042629.5661144 11850893.6169948 12103857.121036 12980841.8539723 17947828.1115513 12411812.9932782 12738217.3159439 16550878.4702665 17788947.2328956 19194398.7812479 13625766.7036337 16947132.9639102 13303699.8810629 10221253.9384637 13799720.8827089 12928946.7726719 4,4'-dimethoxy[1,1'-biphenyl]-2-carbonitrile 1839538.36395428 1530613.41815368 1726550.70405981 2023883.50856184 1208923.48690459 2202015.09378251 685717.952291781 716425.80810941 1070885.98929053 857860.35449838 890785.191930788 1179473.35475295 1017760.48778303 730792.713838773 809752.310243652 1006683.59868981 1000905.93760593 792432.297046932 1025986.25009759 301571.704390788 368137.116686989 306847.227203794 5-hydroxy-4-methoxy-5,6-dihydro-2H-pyran-2-one 2290963.64827288 106679.319481347 2166547.70707977 1997521.24474624 286200.285694444 535460.885348202 5926513.2308129 955649.575081844 738464.239563998 3084748.37547033 1339058.92705021 3651541.9767669 2998134.55460464 1504894.81038272 4465389.3887486 5197542.32108909 2571029.30059808 996908.979278029 1430351.90848988 711214.373475922 969569.418145642 510780.110273774 Alanyltyrosine 1997616.11477669 2244913.62324731 2663976.70089944 2319060.59033553 1189504.7396837 2199484.31830708 2270229.32072325 2103568.36888359 1551300.12394444 2314211.19334062 2432280.98548945 1609023.87442775 468229.233740795 530777.279434654 585582.531804197 1165995.74294896 997798.92653514 567485.298257784 537436.131655936 118141.82563051 201763.63604976 236655.721847432 Aspartame 6786043.96653812 15128101.7823672 12480242.5253352 13217620.3291083 6978405.37251217 10225936.1869436 8829953.47860163 7832825.4172816 8116217.02009848 7185098.89225077 10748864.9243338 7272547.06231987 2905001.20164976 2406661.14653684 2564512.3447635 3824402.13080138 2991122.59660612 1407234.34530893 1923145.35602825 272778.516566181 495210.171834826 446188.33073459 Clomazone 1902644.39558576 5384764.45288099 6067655.78156306 3524636.66838786 735173.548123936 9019993.98534367 3742213.46589325 6023317.89138715 2034629.22513842 2278207.98094168 6289372.65281752 17585788.3339378 4806270.82207979 2972657.53997151 20281888.7314123 15540969.0402259 5803827.79637874 4238690.4586175 5735441.80700969 2383797.3274411 1124217.0498284 1250227.72371995 Ecgonine 2921226.70286703 2673304.0680866 3067014.9741825 2753473.20212024 1707662.32382147 2647219.9429534 2401743.63439543 2586471.48061038 2519323.56869035 2314266.79117455 2710286.06100962 2271938.56191031 2657033.05049448 2127243.29098799 1615800.85911087 2132229.77247675 1911172.63954592 1790547.73293297 2162220.2549979 745653.592567471 983942.127246567 933746.733027295 Ketamine 34321441.2283039 30119352.8423178 32757948.3811751 35376043.0255722 24316672.8666412 41500202.9608515 24394690.3226752 36533961.8589408 28018058.6535578 33893742.2872421 41080022.5937853 57348946.2872966 29506180.9004071 40261239.9124217 15819761.660096 49591249.6445387 55046650.8093085 25444218.6474244 34477912.4740846 12856918.82059 16451785.6230195 16913206.3131802 L-Ergothioneine 13632744.6317753 3655338.43681128 13557455.8346574 7170224.03345224 1524359.37561943 7304206.11887276 8683582.89462945 12432684.2822351 7281757.84819354 14228149.2382681 3265815.46548944 1777809.32710933 449280.142798354 1260065.26057633 791445.75232606 14790757.5167021 5218119.98318083 9232260.64262746 3507473.17068914 11449139.1763786 10633935.4014028 21191044.2737395 LLK 604809.010699252 8265960.52844512 2861046.39488758 2051564.40747679 3563603.87496665 3124660.2237427 2024712.31010897 1907299.10877051 2321645.42370394 1647909.66534099 6679812.65155599 4323424.38899589 621099.491104589 93526.5452563449 519726.875651389 1886836.96008554 2280370.38327426 237090.48189065 510865.529462238 36099.1264989842 37741.7244465007 2211.341980577271 N6,N6,N6-Trimethyl-L-lysine 21129889.0062737 16957377.360537 18409249.3535456 21430258.6107883 10181154.5455386 13119695.3209985 19247040.4489079 19866230.294566 22891800.7722543 18628244.7585592 11803790.9407282 13827039.6007965 19354589.9642217 22070401.2245404 18711261.9333984 20499104.6471068 12762383.3883136 13941999.4175063 8866168.04235794 6596443.63887807 10091990.373401 8991352.38964297 Prolylleucine_1 320091167.361799 323592453.580277 269240759.881314 352527977.721672 216468321.49533 396448539.453365 396208870.105678 431534348.637637 363484980.465132 333078828.179055 363403718.793648 496491450.468119 406118891.643955 509877840.360765 378700703.251381 524141349.578858 549501469.880295 366570809.404356 502234881.020445 199821761.381945 215371765.132149 286267768.845308 Prolylleucine_2 421480889.784234 382421011.396589 287069615.350174 486309237.059626 187659443.391911 364219789.685111 408047395.054317 432274687.771756 297374559.640992 327981345.166795 341925371.973524 477107052.124391 402971847.9265 411242301.888934 428394371.650279 465206450.668615 516486372.103749 428454442.353359 406200398.765237 183838123.738149 239448781.066086 282268042.80904 S-Adenosylhomocysteine 3163020.80471125 3646714.50945026 3164729.8962971 4845362.474727 2102647.76067526 4327745.57610922 3293075.16544192 4785692.66876055 3124469.96184834 2581438.73012842 4283272.84301036 6874061.14767994 4661226.23824148 4461285.16007524 4552284.06517403 6194905.08414539 6983289.80328495 4353082.03364489 5483747.59300827 2566546.76478546 2565717.15516432 1802441.28512095 tert-Butyl N-[1-(aminocarbonyl)-3-methylbutyl]carbamate 45077061.7500183 65677675.1090216 76788385.7892045 74351837.0537136 30930459.4622537 67214202.2988424 44374065.2763123 45406584.4673322 35384049.4343012 44168575.4389609 54813184.4354269 97169278.2673295 41658606.1878157 34839066.8629387 44092007.4243443 41841832.7274206 39752246.2510961 23450629.2744055 27295803.2107806 8759669.11129458 8640537.41039967 10534807.5801902 Tiglic acid 22720099.3448569 21532690.7469151 23988298.9677592 23563484.101076 12847701.6588445 19030221.4004258 26939077.3303936 29331850.1196262 27810482.9059373 26471147.2843797 28686362.722366 19545013.7699243 30782309.2618545 19293072.1699464 17957320.5145484 21434236.342155 23402049.0899362 20068715.6433049 24939008.3087828 8641488.77286794 12407501.9374122 11712425.1484486 VLK 1454903.96176609 738759.40968722 3144762.6244813 2444260.57327451 554122.775593111 1503669.58516856 1620835.60130217 1466742.95891923 753978.405557549 1041215.83885625 1506999.00244524 7622281.34992738 13591036.7535821 9563459.97674202 8969702.45268001 5353863.25660172 3476762.41726889 831266.496592656 1218233.49343439 246509.47910324 422478.282833056 374139.76198759 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Neutral_masses Retention_time 1-Methyladenosine 281.11235 4.533 3-Methylhistidine 169.085127 1.23 Acetylcarnitine 203.11518 2.476 Adenosine 267.09644 5.383 Allopurinol 136.038511 4.94 AMP 347.06287 3.848 Anserine 240.12224 1.32 Arginine 174.111676 1.22 Betaine 117.078979 1.3 Carnitine 161.105193 1.41 Choline 103.099714 1.29 Creatine 131.069477 1.55 Cytidine 243.08547 3.37 Cytosine 111.04318 3.37 Guanosine monophosphate (GMP) 363.05788 2.996 Histidine 155.0694 1.136 Hypoxanthine 136.038511 4.59 IMP 348.04689 3.01 Inosine 268.08077 5.06 Isoleucine 131.094629 3.85 Leucine 131.094629 4.21 Leucylalanine 202.1317 5.133 Nicotine amide 122.04782 4.721 Pantothenic acid 219.11051 5.79 Phosphocholine 183.06588 1.145 Proline 115.063329 1.48 Propionylcarnitine 217.131408 4.79 Pyroglutamic acid 129.04254 2.635 Spermine 202.21554 0.914 Thiamine 264.104482 1.88 Tiglylcarnitine 243.147058 6.09 Tryptophan 204.089878 6.17 γ-Aminobutyric acid 103.06329 1.363 3-Methylxanthine 166.049075 5.57 4-Guanidinobutyric acid 145.085127 2.98 Adenine 135.054495 3.7 Alanine 89.047679 1.17 Asparagine 132.053492 1.14 Butyrylcarnitine 231.147058 5.63 Carnosine 226.10659 1.28 Deoxycytidine 227.090606 4.4 Glucosamine/ Galactosamine 179.079373 1.24 Glutaric acid 132.042259 5.35 Glycine 75.032028 1.16 Guanosine 283.09158 5.117 Hypotaurine 109.019749 1.17 Isovalerylcarnitine/ 2-Methylbutyroylcarnitine 245.162708 6.23 Lysine 146.105528 1.12 Methionine 149.051049 2.34 Methionine sulfoxide 165.045964 1.32 N1-Methyl-2-pyridone-5-carboxamide 152.058578 5.06 N-Acetylornithine 174.100442 1.67 Nicotinamide riboside 254.09027 2.248 Oxidized glutathione 612.151962 4.52 Purine 120.043596 4.94 Pyridoxamine 168.089878 1.6 Riboflavin 376.138284 6.66 S-Adenosylmethionine 398.137239 1.83 Trimethylamine N-Oxide 75.068414 1.44 Tyrosine 181.073893 4.42 Xanthosine 284.075684 5.35 2-(2-amino-3-methylbutanamido)-3-phenylpropanoic acid 264.14743 6.525 2,2,6,6-Tetramethyl-4-piperidinol 157.14662 4.45 2,6-Dimethylpyrazine 108.06866 1.148 2-Amino-3-methoxybenzoic acid 167.05809 4.118 2-Amino-4-methylpyrimidine 109.06394 1.136 4,4'-dimethoxy[1,1'-biphenyl]-2-carbonitrile 239.09466 5.293 5-hydroxy-4-methoxy-5,6-dihydro-2H-pyran-2-one 144.04228 1.243 Alanyltyrosine 252.11102 5.192 Aspartame 294.12164 6.256 Clomazone 239.07133 5.802 Ecgonine 185.10513 2.302 Ketamine 237.09203 6.672 L-Ergothioneine 229.08842 1.613 LLK 372.27387 6.61 N6,N6,N6-Trimethyl-L-lysine 188.15245 1.133 Prolylleucine_1 228.14728 4.412 Prolylleucine_2 228.14726 2.731 S-Adenosylhomocysteine 384.12171 4.992 tert-Butyl N-[1-(aminocarbonyl)-3-methylbutyl]carbamate 230.16292 6.115 Tiglic acid 100.05233 2.157 VLK 358.25811 6.326 METABOLITES_END #END