#METABOLOMICS WORKBENCH Lxu_20240904_084138 DATATRACK_ID:5163 STUDY_ID:ST003458 ANALYSIS_ID:AN005682 PROJECT_ID:PR002122 VERSION 1 CREATED_ON September 4, 2024, 8:55 am #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 kidney to support understanding of early metabolic shift in ST:STUDY_TITLE presymptomatic sepsis patients. (Part4 mice kidney 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 kidney tissues from 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_0196 SA020916 Sample source:Kidney | Group:Sham / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-021-SA020916_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-021-SA020916_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0203 SA020962 Sample source:Kidney | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-011-SA020962_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-011-SA020962_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0201 SA020948 Sample source:Kidney | Group:Sham / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-019-SA020948_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-019-SA020948_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0192 SA020895 Sample source:Kidney | Group:CLP (24h) / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-015-SA020895_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-015-SA020895_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0270 SA020997 Sample source:Kidney | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-012-SA020997_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-012-SA020997_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0202 SA020955 Sample source:Kidney | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-018-SA020955_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-018-SA020955_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0274 SA021025 Sample source:Kidney | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-024-SA021025_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-024-SA021025_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0272 SA021011 Sample source:Kidney | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-013-SA021011_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-013-SA021011_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0189 SA020881 Sample source:Kidney | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-025-SA020881_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-025-SA020881_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0268 SA020983 Sample source:Kidney | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-026-SA020983_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-026-SA020983_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0198 SA020928 Sample source:Kidney | Group:Sham / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-028-SA020928_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-028-SA020928_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0200 SA020941 Sample source:Kidney | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-034-SA020941_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-034-SA020941_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0194 SA020909 Sample source:Kidney | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-027-SA020909_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-027-SA020909_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0190 SA020888 Sample source:Kidney | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-014-SA020888_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-014-SA020888_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0267 SA020976 Sample source:Kidney | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-017-SA020976_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-017-SA020976_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0193 SA020902 Sample source:Kidney | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-029-SA020902_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-029-SA020902_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0271 SA021004 Sample source:Kidney | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-031-SA021004_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-031-SA021004_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0197 SA020923 Sample source:Kidney | Group:CLP (24h) / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-022-SA020923_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-022-SA020923_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0269 SA020990 Sample source:Kidney | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-033-SA020990_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-033-SA020990_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0199 SA020934 Sample source:Kidney | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-032-SA020934_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-032-SA020934_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0273 SA021018 Sample source:Kidney | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-020-SA021018_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-020-SA021018_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0204 SA020969 Sample source:Kidney | Group:CLP (24h) / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-010-SA020969_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-010-SA020969_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:Kidney | 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:Kidney | 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:Kidney | 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:Kidney | 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:Kidney | 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:Kidney | 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:Kidney | 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 Kidney #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 #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 ST003458_AN005682_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 SA020881 SA020888 SA020895 SA020902 SA020909 SA020916 SA020923 SA020928 SA020934 SA020941 SA020948 SA020955 SA020962 SA020969 SA020976 SA020983 SA020990 SA020997 SA021004 SA021011 SA021018 SA021025 Factors Sample source:Kidney | Group:CLP (24h) / 13C-Serin Sample source:Kidney | Group:CLP (24h) / 13C-Serin Sample source:Kidney | Group:CLP (24h) / Vehicle Sample source:Kidney | Group:Sham / 13C-Serin Sample source:Kidney | Group:Sham / 13C-Serin Sample source:Kidney | Group:Sham / Vehicle Sample source:Kidney | Group:CLP (24h) / Vehicle Sample source:Kidney | Group:Sham / Vehicle Sample source:Kidney | Group:CLP (24h) / 13C-Serin Sample source:Kidney | Group:CLP (24h) / 13C-Serin Sample source:Kidney | Group:Sham / Vehicle Sample source:Kidney | Group:Sham / 13C-Serin Sample source:Kidney | Group:Sham / 13C-Serin Sample source:Kidney | Group:CLP (24h) / Vehicle Sample source:Kidney | Group:CLP (24h) / 12C-Serin Sample source:Kidney | Group:CLP (24h) / 12C-Serin Sample source:Kidney | Group:Sham / 12C-Serin Sample source:Kidney | Group:Sham / 12C-Serin Sample source:Kidney | Group:Sham / 12C-Serin Sample source:Kidney | Group:Sham / 12C-Serin Sample source:Kidney | Group:CLP (24h) / 12C-Serin Sample source:Kidney | Group:CLP (24h) / 12C-Serin 2-Methylbutyrylglycine 1931158.5084207 135361.639647295 145504.564930368 175828.99862445 148658.916770609 177816.054047348 317895.066781574 1006324.55112805 300936.726253349 122810.703564476 685206.890679296 434885.734906828 337843.585194537 1402829.46816065 613059.680132137 1638809.64121471 272321.121119391 267140.490468931 291964.552228367 738810.464238286 617676.90417635 392716.206719809 2-Oxoglutaric acid 936909.407645622 367579.433029157 204948.33670878 349648.457003299 323642.465114439 903222.087715788 459069.447562037 1656801.54726311 243428.105451666 187857.036047434 1321119.4112687 457323.164120464 549343.450618074 635410.375330675 290253.536650566 489832.150188571 1222805.49951021 663442.820646095 927951.282915898 718853.33092316 467688.273506213 366875.439307468 Allantoin 4122781 571766 763173 861500 497354 379033 664673 969892 664120 409170 1182311 1367381 845212 4502737 3241535 4064069 508425 660779 810941 1513324 2129168 636002 Arginine 17815056.7561199 15125344.8746067 23864601.3059665 7724222.33898744 10303594.7051424 11926698.9733944 25413389.2373343 11206124.0387672 30222732.7831031 9548064.57427533 10596663.8546803 10845816.3087601 12355434.0544726 16302069.5382771 12445979.352497 15343978.8074213 9612312.12872049 10681644.7722181 8687777.81778272 8994557.89967953 24829253.8896316 20511325.0889181 Fumaric acid 446144.613558012 147789.387939097 205175.947749017 235150.868871107 318093.773696181 314439.514059973 287097.978412873 639398.042871813 231376.290682903 146367.900677568 529185.157656026 323814.156412356 235857.807607098 373340.150324659 320945.279792864 441001.941096744 395582.541365504 404507.866154997 425357.284226025 433535.611881763 469635.275591227 438860.02274563 Glucuronic acid 40781104.4629005 29081021.0238682 25105101.2675524 19789565.3553595 37028034.709184 40560210.3926227 54392210.2820455 73260498.3783531 44852129.9912591 17226790.1350107 68456982.4311182 53487273.2048254 50270005.6485486 30596275.2114374 52693590.1566365 61727919.7924315 65292493.8353275 58061878.5758612 57625158.9642844 57111461.7732427 48284191.3592919 36378885.2407703 Glycylleucine 5188352 3654763 5296505 1964443 2751001 3022321 6840981 3720990 8244947 1556019 5067019 4615563 3239669 6612184 3461222 3733105 2681329 3635306 2960442 2655331 7266814 6143524 Hexanoylglycine 4853825 577544 649973 1924102 3176712 914831 1860374 13449388 1202154 839125 3257302 3812495 1516560 12047881 4500089 7801290 2736503 1966505 1814986 14598698 10974796 7483215 Hippuric acid 9093418 3154459 2533493 699602 1325170 1194528 12020577 3354386 7842548 1397209 9445073 2378332 5855617 2365579 3167745 6362003 1667802 2479251 3597077 9474795 1968837 3189109 Malic acid 30961813.8154911 6272917.29098619 10302089.6160133 12974757.3414065 17117091.8571518 16480896.7825147 14664516.5879345 47365354.7803194 11404622.0232346 4948385.27666727 40609510.316613 24607362.4334899 15122498.5778671 26957936.827925902 23439991.4147345 34712034.9200785 28690248.8444374 31474532.9810764 38791617.5003746 40815799.3441209 29509585.7110943 35693397.1545234 N-Acetylneuraminic acid 2766260.57450431 512443.469663562 617373.266730785 280984.072157352 327618.303346754 316926.321523196 905899.127757804 640345.173804749 902087.639981124 458156.310749289 414570.588828316 638492.241583791 496294.093653074 2013758.8957463 1560591.93583824 2079997.83814242 570995.078185142 687972.014048754 514251.107208337 610422.804996983 1521249.84928467 777632.392380859 Pantothenic acid 102362736 32904702 41159248 21599104 34286692 28816254 83066472 65587112 78436784 23764420 42150556 45064064 39809636 68111312 41493580 59408788 44804224 47236256 46460916 44461148 96020648 71632496 Pyruvic acid 4327800 3626188 2606452 4212962 5709850 6153081 4753191 7894354 3449565 2478150 5032631 5000988 4051753 4395750 2076230 3237947 5332979 4552041 5001021 4082400 3138440 2846377 Succinic acid 2230191.60852925 2115539.8957168 2612221.73423648 1481416.35258774 4994925.11026973 3841776.92616573 3111161.69600002 3385073.63161759 5820905.1286706 918819.042074367 3566459.28548934 4173063.02272443 2145799.47534482 1900314.93728756 1237980.59738194 1619488.51348537 2285132.26765845 3354450.86882854 3161559.85110621 2451056.26536824 2959451.27344186 4978952.3928315 Taurine 90527032 76459464 70850032 64529548 70749144 62618260 90340392 76479136 82589456 47089020 66717084 71740296 65643656 80673568 72404312 78553336 73214880 66881740 60938060 75619488 66111796 71109080 Threonic acid 6427502 3207172 3995422 3038012 2637425 5314384 6018780 5252329 4745781 2005756 5344787 3809649 3821102 10083831 6388643 9739316 7638838 8295460 7402753 7581770 10757898 6531506 Tyrosine 4174051.56623743 3206254.31337831 4466241.75729794 1525373.89264744 2190618.4936295 2372876.86138096 6235391.29592723 2821181.09672899 7080314.8747417 1792808.79591957 2996079.36757709 3007911.77783381 2610185.96143209 4290625.84435654 2611279.62253738 3142617.98958579 2092137.3733417 2915278.70241019 2335763.19414018 2192507.57729509 5865856.22184247 5110642.59171806 Uracil 10705140 9909404 9155714 7168940 8611925 9078351 12547162 11530435 12213291 4928350 9776411 10269399 8978373 9588480 7791303 10897024 10074091 10073742 9778753 9650165 9904938 9936260 Uric acid 3385042 2396147 3176683 1921585 2037214 1858592 2850184 2997926 3879358 1925491 2999393 2137873 1813636 3221890 1162107 2336680 2698077 2037022 2682721 1968313 3574273 2325044 Xanthine 38707852.7354292 36161297.3577113 35517154.6301893 28349005.282572 32340679.5985041 31847848.6764882 45659861.5340362 44198726.3509494 47728246.0893029 23661499.1241619 41095083.9188636 34483716.0353104 34470899.9000519 40078970.3570676 28178756.8945235 35629532.3311507 35561447.9450329 33953160.4581513 33795675.5383409 31361580.0670098 41052455.9671843 34205719.175376 Xanthosine 17724983.6757291 8562299.40930425 8113798.71883102 12177998.1534714 8461026.94379747 12022205.1966233 11886017.7546216 17541578.9641752 11060425.8642265 8917524.39348271 18991024.5441082 10573496.3544959 9040389.95149332 16459685.0344632 19972741.6437358 23293202.6624128 15983255.0889783 14273879.6918797 15924938.0319296 14785098.5523571 18248104.1277459 18011780.6572743 δ-Gluconolactone 2041350.56548908 1583711.9777308 1410322.70813076 895057.13133535 1924943.48174838 2416975.29449745 2526635.86599972 3035847.10724563 1792884.37275701 863848.07648311 3133872.78399655 2327117.28783467 2038780.7029456 2005389.9363259 2319843.63330895 2869445.9338037 2575794.85556924 2834476.27430686 2633275.70290881 2055388.43556251 2081623.83457696 1675288.83647518 2-Aminoadipic acid 1502897 1067892 339942 1812515 425545 453303 448699 1292164 728012 265037 440162 519456 400781 5350165 611899 683584 308393 467419 648673 431711 492466 406929 2-C-Methyl-erythritol-4-phosphoric acid 9203241 824483 961892 5502780 3588269 3644021 588117 4078459 105797 730768 8937351 4889705 2976018 4089150 6183467 10944814 4761352 3959235 7109443 2677636 5739036 1596860 3-Indoxylsulfuric acid 161867 93954 849814 661020 333102 1075.8014440804006 296186 379148 34504 19568 338469 151379 431006 1050895 277515 547803 349182 29438 186792 694209 330634 602906 3-Methyl-2-oxovaleric acid 5044235 2603879 2865189 1648577 2118289 2655531 5432853 5387070 4577479 1270305 4627511 2401380 2189878 3419791 1983294 3008741 2867297 2184198 2512489 1670501 3524282 2235748 4,8-Dihydroxyquinoline-2-carboxylic acid 1250933 59970 65718 7549 16540 14065 176724 30461 19946 85122 1411.451717537552 136386 44026 467096 1005792 2176405 34732 61582 92903 620043 242678 130521 4-Hydroxybenzaldehyde 2459339 868488 680036 621712 1054686 1395659 1618750 2716371 1446089 601315 1854785 1106787 972840 1513540 839824 1486267 1653954 1338554 1405252 1294136 1333270 674796 4-Methyl-2-oxovaleric acid 10354084 5193255 5457622 3357100 4107238 5499416 10825707 10079978 9108197 2575610 8393746 4744217 4649480 7496168 4279069 6490715 6032150 4596457 4962327 3283467 7334795 4361261 4-pyridoxic acid 1660483 142180 190967 61434 116379 101895 301059 246115 496005 58031 259979 226496 164786 974641 607966 1837042 200013 99037 174502 734098 817984 235496 Sugar alcohol (C5) 2694153 3747874 3017846 4779683 5268146 5413210 4591157 6187365 3999515 3002437 5305543 4269058 5039603 3631660 2643651 3041423 4690814 5773100 4871257 5494080 3346812 3502283 cis-Aconitic acid 1736382 579716 1025395 863477 847502 899393 1204329 1433127 1906153 656796 2845960 2513690 1147493 2597573 1609819 1391182 1433817 1563795 2145155 1750975 2223498 2863461 Cysteine 466055 606152 1150469 366290 475981 709726 857973 618183 537459 319193 707803 1255322 741482 707905 537711 647984 761544 988954 1299089 825057 711012 1919600 Deoxyinosine 689076 3003355 1730142 270892 96539 241228 2557191 271679 3261937 2745168 93034 2396881 441500 1790161 988171 3456900 133982 364898 263056 730593 7866227 832132 Deoxyuridine 926503 3038102 1676057 264529 137559 278319 2679918 444055 3635747 2062107 158405 2340923 473235 1733201 958883 3377600 191801 374231 353764 649534 6910161 873558 Ethylmalonic acid/ Glutaric acid 930999 281537 262394 253951 202690 118773 252515 460540 331306 119679 259945 202596 155742 1317849 308311 465086 151516 160852 266867 230599 568893 223306 Galactonic acid/ Gluconic acid 89470832 70949384 90889856 35755432 74991584 115064032 135229008 128722824 85530320 41010344 137056400 104385296 94913264 92791368 90830600 120768224 125033984 117965848 108374776 109331032 89337816 72737048 Glyceric acid 388626 332013 334611 297842 306462 556484 552080 1020997 890612 155949 826995 491103 399616 564133 252784 418361 409266 446660 434699 349939 544156 325844 Glyoxylic acid 115418 32528 50149 56178 82760 64495 76613 187656 52994 39016 138621 95133 56612 106945 96571 154001 111728 129775 146434 142578 166606 120289 Hexoses 14914263 9189773 8869251 9500030 9398681 10490893 10137864 13810151 12076032 6967932 16450043 14538703 11126545 11927886 11516970 18605284 15214683 12903304 14230752 11922717 12911783 10570302 Isocitric acid 672219 254938 393160 284313 284579 335312 497780 512835 558758 185357 909628 805070 386964 845271 721179 670946 498090 558228 719750 614971 782396 843271 Itaconic acid 759139 154347 186406 44420 34692 5319 305364 30194 372831 187374 55061 52574 54515 255051 325997 611281 52968 48683 58423 89535 679594 875941 Lactic acid 167362140.519437 101641832.707817 114857688.385148 124247223.084186 138618022.938294 200393677.007771 115714335.513528 195012818.485837 133855511.970737 92091446.7033558 276023121.015982 128033916.810753 132145165.377716 114299214.685324 70515534.8612429 110314084.93557 193706228.276385 208262015.920239 226544744.774242 174158550.697017 145278170.0201 90855966.5367515 N-Acetylmethionine 4370230 2214110 4910383 485266 1112873 1050746 6525882 2544361 8544437 1257498 2608708 3821332 2294510 4867660 3008383 3058791 2141653 2570516 2379069 1970456 7842011 6330151 N-Acetylphenylalanine 396186 120239 140210 21272 86671 55690 514658 165148 1102749 248218 582488 376192 227207 360068 269285 259254 441009 353567 568082 545700 550529 1038057 N-Isovalerylglycine 14355318 391997 864094 400436 281187 190838 1421529 1236086 1184798 384158 997536 1231081 841256 3574853 6298068 12148238 479886 411918 557166 2583918 1350019 980707 Pentoses 3889744 4498128 3939350 3667157 4562748 4761353 5533835 5514496 4427097 2746609 3903191 5001431 4442706 3988573 2581606 3462838 4870847 4412723 4185162 5192682 3114865 3811770 Phosphoenolpyruvic acid 508667 140787 182728 148157 140526 167434 332769 537845 236020 131039 191480 122064 140851 477701 247527 494649 199161 196590 254569 126415 377682 257857 Phosphoribosyl formamidocarboxamide 10446203 4985544 5036537 5622879 6702523 7285955 8259315 13384343 7080300 5282150 6783486 6835919 6325014 13247895 7995564 13095404 7934739 8029413 7848792 4606034 10083604 7920824 Pimelic acid/ 3-Methyladipic acid 3950081 287083 322347 240375 333580 209616 438213 752534 413056 299090 675406 412358 380040 689055 588215 1245423 327984 370143 416290 561937 439339 287241 Ribulose 5-phosphate 1526577 374328 495630 414419 426081 552978 969537 928190 993531 319951 958957 707250 519913 990973 2181637 2559999 985191 908379 1112236 956807 1901135 1225332 Serine 7888062 8163252 12062524 4803683 4935030 6793660 13819095 6690569 15996447 4743647 6826838 6333741 6381736 8506472 7104744 8405859 6150729 6778402 5602852 6011680 13502031 10195530 Sugar alcohol (C6) 4680149 26485980 15981879 9837130 21245472 33259078 18011192 17571900 12234705 29563508 13989586 21359582 16999778 9174801 4682271 5630523 27803818 23197212 20852424 14142492 4649708 18268522 Theanine 413033.409420378 244327.652841763 608208.782927492 105413.531566586 180127.672371726 172273.917543865 541994.980805167 212833.132325305 791625.30530345 113946.671554317 215043.961245535 292629.379666546 237583.244433317 488564.080365329 243423.199287925 217879.540234711 194663.14569871 246738.812933262 180795.503397884 160405.764780588 715384.778181231 439690.521273461 Thymidine 3006667 13237122 5703879 1930270 939296 1757133 9163239 2073525 9510390 11961295 838884 10644284 2692498 6988852 4850941 13370628 1088729 2353988 2192828 3573102 23153336 3499021 UMP 242340.554552401 250074.623608335 248932.642556303 158486.691768436 88639.3561347271 179016.171449969 261549.238524145 187053.089154841 205947.363698897 124952.463021578 97356.2040200257 217831.281505694 138746.939407756 198114.797186438 318016.041322577 433331.454639528 167513.5527663 303840.290125217 185412.067475084 241884.735082673 391719.395307582 384227.111045583 Uridine 31390225.7577325 11466692.1727555 10100325.7727846 9130283.30667662 5128491.91954517 10744199.5053425 20243002.6547043 12127857.8454803 19525614.0339657 8135260.11720068 14702537.4836329 14529316.749185 9721966.19938191 23401182.6648527 44278686.4344965 53866775.6980361 14571731.3102866 16917081.034513 20248956.4967082 16323399.4110194 37218554.050145604 25696235.3848302 α-aminobutyric acid/ N,N-Dimethylglycine 2815251 2198706 2691738 1535309 1563115 2319504 3186319 2444872 3170618 1535431 2721563 2411110 2345133 2511955 1845422 2351342 2768818 2651208 2919987 2232949 2949238 3168595 1-{4-[(2R,3R)-3-(Hydroxymethyl)-4-isobutyl-5-oxo-2-morpholinyl]phenyl}-3-isopropylurea 900397.502956516 238056.965473924 320355.393280511 44852.3844690065 73731.4853314558 187086.307912412 1051503.06466026 473703.388446647 756206.674795419 472865.012918827 512467.643071481 601533.129364456 254960.259174042 632553.395051049 434941.821667879 684977.697747504 480399.278002509 297858.306085815 515115.466467648 411038.500248142 1107870.28581143 664733.868802579 2-(2-amino-3-methylbutanamido)-3-phenylpropanoic acid 147711266.579543 61619236.5916352 89908307.8883653 16732683.993058 30283535.8634936 36850743.8992946 178858985.008345 92064364.4632738 157685826.677678 54661223.0013974 93814090.1016053 86316359.623468 70299302.6910398 119288549.547387 89146398.0894723 100369745.805706 77870917.6106867 75411080.1821805 95067543.8159425 78826917.0165428 141474538.051024 129840903.024003 4-{[(4,6-Dimethoxypyrimidin-2-yl)amino]methylidene}-2-phenyl-4,5-dihydro-1,3-oxazol-5-one 993522.010233275 2960118.41106014 3152414.07068802 1181224.88408266 3181642.18663115 5623374.08261134 3336365.48388294 2867643.52568554 2793638.02117128 2118600.81823256 2427832.49703688 2492921.64848569 3904546.96437035 2888279.14864381 1372487.96087657 986585.960247853 4312611.10198108 5663512.89506249 4041677.38476171 4114210.58115661 1897760.75661555 3929675.15670886 4-chloro-1H-indazol-3-amine 7993619.51729292 1186881.87131984 1200997.80323147 1436608.60058952 1383260.68331075 816654.839262931 1636251.70129727 1840640.34405782 1934108.50109221 576699.131099393 1665175.75757042 1656658.2931243 1247017.73461943 12057826.0242315 5108016.06881458 8087155.11070755 1210011.65710056 1246851.14951109 901788.531877558 1869466.65197839 3117127.18520281 1854680.90135063 4-Phenolsulfonic acid 31869281.8501574 894915.995709675 3136677.07068158 5990393.00596688 4476579.33210609 65510.7582982239 1722659.79982705 15495963.2183882 3547881.86116381 1173452.72047247 26899912.1679367 660933.242013039 5748099.20026402 30403847.3036775 6458707.71119321 21986824.3092346 132682.127291447 311241.260258904 491232.493016972 400798.004248993 24623542.392807 7140257.49795443 D-Alanyl-D-alanine 5413363.2756615 4017275.36140635 8155570.21958643 1712948.29964521 2801888.04984734 3145022.82897126 5981608.78280811 2920754.55719178 16130203.2455132 1526415.41329534 2972317.20259838 3825667.48655972 3077524.55426455 6803563.19054837 3714619.64687588 3755575.42390047 2410154.59930256 2979364.0092958 2133399.58853344 1979387.78730058 10256540.0394926 5837393.11966344 L-Ascorbic acid 2-sulfate 72686404.0981668 1895704.23377367 3488671.37074112 2148147.06767651 1871502.68069794 1879295.94107406 3127009.18743244 2591701.02092852 4277131.47060955 1683208.38982803 3018289.92696413 4967095.83338708 1078433.37797944 24042232.8020531 30192653.8062451 52549395.8665091 2378799.56297375 1835181.92566336 2921951.42619738 8872489.00598714 8409789.61704815 3938533.28678345 Orotidine 641782.589458449 86657.592575606 261578.149944476 24444.4302269614 43629.619595531 155250.726481318 550794.932207839 167390.555242275 235475.882331427 152294.748970957 342210.60897804 124272.931582847 185762.713765561 570254.77611619 438027.072817591 749578.849906036 263814.208284503 248925.28883782 407684.011129522 600018.548168197 487753.565892692 201221.3881734 Phenylacetylglycine 134417869.002059 1778907.23736906 6047165.33049653 4281994.79263928 6045746.65675679 761729.001212932 7236478.97589376 21409733.2901603 12631952.7102778 1685102.52361062 25911816.6284233 14743995.1177589 11673813.1342769 16413211.0631439 39704913.1038679 129025017.895244 3307068.62941216 1384132.17239591 6345752.2709019 10860845.749783 11212956.1727895 8184599.55524701 Tolycaine 372350976.457823 59447205.9343472 84882675.9670939 28812340.5929955 40785569.7880497 52070489.8221324 276612113.892728 225390744.886949 256607136.133251 120254238.683384 427877487.566195 107867573.883933 82118026.7791212 205525361.983506 103718049.096487 162460055.943967 131917618.847146 126262143.256273 211051196.271959 144759012.654421 191115504.092756 165939475.970131 VLH 37156768.5003284 5838435.53199945 10630001.5367837 5526999.73530393 9895170.3127382 13429846.740442 10875717.6900716 35301544.5404363 50444042.5731729 3450173.46058922 83026669.4075951 6020620.59341608 6385775.9647193 35377592.3685366 1569141.80338238 7960339.09651506 7432738.53146466 17014831.675927 12440985.9119915 5793695.09004904 28468108.1777341 2067639.92940067 α-Aspartylphenylalanine_1 10643661.4678339 5334772.41969452 8001465.59003537 1523293.59135802 2163289.03907404 2762074.2372222 13871357.6016725 5297609.18422364 13143840.0841223 3988392.56903045 6866242.21656355 6179567.26672939 4599623.35802168 8035449.92587854 6440737.25122772 7263668.5976385 4975406.51135632 5168284.23801624 6787505.10572195 5359433.59657518 11969408.2530206 10917522.4832548 α-Aspartylphenylalanine_2 11213657.122899 626183.273398459 2612534.55776206 496848.818718787 393351.704585462 492070.49669533 5233763.16084594 2410029.9553416 10437851.3522298 2314487.80440293 5461714.40411434 1252442.88478327 963224.994553679 4080303.49977111 1390735.77651321 2225118.39638578 1256073.88581411 1161940.4522585 2651230.14455786 1390329.66780189 6503915.74611672 3213101.37466876 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Neutral_masses Retention_time 2-Methylbutyrylglycine 159.08952 6.455 2-Oxoglutaric acid 146.0215 1.739 Allantoin 158.04399 1.38 Arginine 174.11169 1.206 Fumaric acid 116.01099 2.4 Glucuronic acid 194.04262 1.145 Glycylleucine 188.116092 5.84 Hexanoylglycine 173.105193 7 Hippuric acid 179.058243 6.44 Malic acid 134.02149 1.6 N-Acetylneuraminic acid 309.10609 1.285 Pantothenic acid 219.110673 5.8 Pyruvic acid 88.016044 1.48 Succinic acid 118.0266 4.308 Taurine 125.014664 1.14 Threonic acid 136.037173 1.24 Tyrosine 181.07388 4.412 Uracil 112.027277 2.51 Uric acid 168.02834 3.79 Xanthine 152.03338 4.561 Xanthosine 284.07574 5.341 δ-Gluconolactone 178.04776 1.182 2-Aminoadipic acid 161.068808 1.47 2-C-Methyl-erythritol-4-phosphoric acid 216.03989 1.23 3-Indoxylsulfuric acid 213.009578 6.09 3-Methyl-2-oxovaleric acid 130.062994 6.05 4,8-Dihydroxyquinoline-2-carboxylic acid 205.037508 6.12 4-Hydroxybenzaldehyde 122.036779 6.74 4-Methyl-2-oxovaleric acid 130.062994 6.2 4-pyridoxic acid 183.053158 5.2 Sugar alcohol (C5) 152.068474 1.28 cis-Aconitic acid 174.016438 1.56 Cysteine 121.019749 1.26 Deoxyinosine 252.085855 5.19 Deoxyuridine 228.074622 4.94 Ethylmalonic acid/ Glutaric acid 132.042259 5.36 Galactonic acid/ Gluconic acid 196.058303 1.19 Glyceric acid 106.026609 1.4 Glyoxylic acid 74.000394 1.6 Hexoses 180.063388 1.28 Isocitric acid 192.027003 1.57 Itaconic acid 130.026609 5.52 Lactic acid 90.0317 2.096 N-Acetylmethionine 191.061614 6.19 N-Acetylphenylalanine 207.089543 6.93 N-Isovalerylglycine 159.089543 6.32 Pentoses 150.052824 1.32 Phosphoenolpyruvic acid 167.982375 1.41 Phosphoribosyl formamidocarboxamide 366.057665 1.33 Pimelic acid/ 3-Methyladipic acid 160.073559 6.65 Ribulose 5-phosphate 230.019154 1.15 Serine 105.042593 1.13 Sugar alcohol (C6) 182.079038 1.26 Theanine 174.10039 2.206 Thymidine 242.090272 5.53 UMP 324.03594 1.881 Uridine 244.06946 4.599 α-aminobutyric acid/ N,N-Dimethylglycine 103.063329 1.23 1-{4-[(2R,3R)-3-(Hydroxymethyl)-4-isobutyl-5-oxo-2-morpholinyl]phenyl}-3-isopropylurea 363.21572 6.971 2-(2-amino-3-methylbutanamido)-3-phenylpropanoic acid 264.14737 6.528 4-{[(4,6-Dimethoxypyrimidin-2-yl)amino]methylidene}-2-phenyl-4,5-dihydro-1,3-oxazol-5-one 326.10216 1.237 4-chloro-1H-indazol-3-amine 167.02521 1.585 4-Phenolsulfonic acid 173.99863 5.934 D-Alanyl-D-alanine 160.08481 1.465 L-Ascorbic acid 2-sulfate 255.98887 1.797 Orotidine 288.05949 1.445 Phenylacetylglycine 193.07388 6.636 Tolycaine 278.16305 6.852 VLH 367.22201 6.324 α-Aspartylphenylalanine_1 280.10597 6.284 α-Aspartylphenylalanine_2 280.10599 5.466 METABOLITES_END #END