#METABOLOMICS WORKBENCH Lxu_20240904_101952 DATATRACK_ID:5166 STUDY_ID:ST003461 ANALYSIS_ID:AN005688 PROJECT_ID:PR002122 VERSION 1 CREATED_ON September 4, 2024, 7:42 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 spleen to support understanding of early metabolic shift in ST:STUDY_TITLE presymptomatic sepsis patients. (Part7 mice spleen 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 spleen tissues from mice model revealed early septic ST:STUDY_SUMMARY biomarkers in spleen. 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_0204 SA020971 Sample source:Spleen | Group:CLP (24h) / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-015-SA020971_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-015-SA020971_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0196 SA020918 Sample source:Spleen | Group:Sham / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-029-SA020918_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-029-SA020918_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0273 SA021020 Sample source:Spleen | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-019-SA021020_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-019-SA021020_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0199 SA020936 Sample source:Spleen | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-014-SA020936_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-014-SA020936_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0193 SA020904 Sample source:Spleen | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-024-SA020904_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-024-SA020904_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0198 SA020930 Sample source:Spleen | Group:Sham / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-026-SA020930_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-026-SA020930_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0189 SA020883 Sample source:Spleen | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-013-SA020883_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-013-SA020883_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0197 SA020925 Sample source:Spleen | Group:CLP (24h) / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-028-SA020925_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-028-SA020925_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0268 SA020985 Sample source:Spleen | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-033-SA020985_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-033-SA020985_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0271 SA021006 Sample source:Spleen | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-025-SA021006_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-025-SA021006_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0267 SA020978 Sample source:Spleen | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-018-SA020978_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-018-SA020978_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0200 SA020943 Sample source:Spleen | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-017-SA020943_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-017-SA020943_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0194 SA020911 Sample source:Spleen | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-031-SA020911_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-031-SA020911_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0202 SA020957 Sample source:Spleen | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-021-SA020957_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-021-SA020957_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0272 SA021013 Sample source:Spleen | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-011-SA021013_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-011-SA021013_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0270 SA020999 Sample source:Spleen | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-020-SA020999_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-020-SA020999_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0201 SA020950 Sample source:Spleen | Group:Sham / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-012-SA020950_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-012-SA020950_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0203 SA020964 Sample source:Spleen | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-027-SA020964_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-027-SA020964_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0269 SA020992 Sample source:Spleen | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-034-SA020992_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-034-SA020992_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0192 SA020897 Sample source:Spleen | Group:CLP (24h) / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-010-SA020897_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-010-SA020897_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0190 SA020890 Sample source:Spleen | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-022-SA020890_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-022-SA020890_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0274 SA021027 Sample source:Spleen | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230704-EXP-PAN-1-032-SA021027_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230704-EXP-PAN-1-032-SA021027_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:Spleen | 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:Spleen | 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:Spleen | 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:Spleen | 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:Spleen | 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:Spleen | 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:Spleen | 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 Spleen #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 ST003461_AN005688_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 SA020883 SA020890 SA020897 SA020904 SA020911 SA020918 SA020925 SA020930 SA020936 SA020943 SA020950 SA020957 SA020964 SA020971 SA020978 SA020985 SA020992 SA020999 SA021006 SA021013 SA021020 SA021027 Factors Sample source:Spleen | Group:CLP (24h) / 13C-Serin Sample source:Spleen | Group:CLP (24h) / 13C-Serin Sample source:Spleen | Group:CLP (24h) / Vehicle Sample source:Spleen | Group:Sham / 13C-Serin Sample source:Spleen | Group:Sham / 13C-Serin Sample source:Spleen | Group:Sham / Vehicle Sample source:Spleen | Group:CLP (24h) / Vehicle Sample source:Spleen | Group:Sham / Vehicle Sample source:Spleen | Group:CLP (24h) / 13C-Serin Sample source:Spleen | Group:CLP (24h) / 13C-Serin Sample source:Spleen | Group:Sham / Vehicle Sample source:Spleen | Group:Sham / 13C-Serin Sample source:Spleen | Group:Sham / 13C-Serin Sample source:Spleen | Group:CLP (24h) / Vehicle Sample source:Spleen | Group:CLP (24h) / 12C-Serin Sample source:Spleen | Group:CLP (24h) / 12C-Serin Sample source:Spleen | Group:Sham / 12C-Serin Sample source:Spleen | Group:Sham / 12C-Serin Sample source:Spleen | Group:Sham / 12C-Serin Sample source:Spleen | Group:Sham / 12C-Serin Sample source:Spleen | Group:CLP (24h) / 12C-Serin Sample source:Spleen | Group:CLP (24h) / 12C-Serin Adenosine 365405 449222 380524 593574 481464 477093 287935 413791 461240 205628 303728 285488 432965 499952 372808 453563 447215 590757 645787 357217 446189 326877 Deoxycytidine 1539449 2266299 1614788 4043353 1855295 1563081 1336546 1101819 1778336 1077646 881151 873530 2241975 2000256 1522708 1173568 1388198 1277671 1399790 1312563 1533431 1505424 Deoxyinosine 16911876 21944388 16088283 44265460 22239670 21148418 12747434 14232489 18828028 10487308 10131824 12044250 24264030 24230928 17918738 13848808 18511926 16171114 17556860 18072552 16669749 17849280 Fumaric acid 145998.8410052 140327.822212804 157584.029389316 135386.141327136 138895.495813049 109893.225308872 142073.729303969 99425.2140268405 138244.467382253 127735.063375032 142399.612564677 107900.30805366 64760.6128906257 145895.769835231 103311.661673892 108351.233579893 159706.954034919 129765.855606286 125772.662920514 155174.439503638 173505.999540809 175653.848232171 Glucose-6-phosphate 24247199.8908004 18190290.8618947 18393970.4414359 14901009.4281118 18514954.3948268 14371068.6844787 21123308.0161304 10356072.3067265 22859779.083934 17874650.36488 16811576.2086484 19795157.516186 12937051.7234261 16001035.1393666 20301046.15563 16447989.6275215 17722640.4471319 15785465.5622015 12813794.3103154 15308876.1315907 12957301.646031 11780196.493893 Glutathione 9578317.98027197 23834637.5360945 24142622.6493475 10881596.9227787 13301588.465059 34854968.6393583 13819582.1699276 2632805.56097372 17340413.827924 38283947.143366 28997409.5449506 13239086.0531204 19145714.4202459 6976954.3291779 26607208.0016745 26142619.0186831 33586409.964164 20248634.0502026 23482625.7397994 31362198.6961113 12638528.7359483 31726404.5333952 Glycylleucine 11018083 13074021 15449741 11321391 13238572 7809412 8801262 5157333 9895195 10913987 10459678 4338533 8160769 7407898 9089846 8008765 9866723 8719783 9410189 11015220 8622486 9289075 Leucylalanine 23102952 24886924 34073712 12924120 28405448 11804908 13092625 7676560 19881984 22558630 14710422 8899560 11090369 14765328 14601735 12241188 13575988 12627281 11304547 14552592 16615512 16708465 Malic acid 7828444.18228076 8234343.48356242 9694035.27265457 8714714.78653333 11155522.363808401 6004556.6585101 6347703.84919966 4003004.57954357 7184757.57298393 7312162.16063523 8220406.9431277 4557815.74595415 2977006.06157889 8361069.28197157 5674726.06304671 4822818.58927675 7583418.2161758 6903441.90078412 6991287.74464794 7592987.57312207 8377226.16458631 10261563.8148202 N-Acetylaspartic acid 1730460 2179078 2100695 3612654 2182765 2399110 1681201 1082346 1389176 1284354 1973745 858478 1436720 1538695 2304391 2509991 2309679 2195303 2382977 2873099 1876508 2574212 N-Acetylmethionine 18309162 22166074 22584892 20695564 20416126 16941170 13552179 9530286 16114842 17115872 15937898 6266725 13700750 12560501 18479878 16622676 17313174 13784448 14002980 19187378 13959790 19247112 N-Acetylneuraminic acid 1656775.64857774 1341721.58314489 1204473.15507713 1682659.22881756 1217514.78037125 1209512.01145241 1168417.17854038 837007.717963304 1172455.99548426 998044.099750271 943744.765834888 579480.168954704 883660.735701883 973864.269347012 1425614.02340637 1506032.7803517 1032270.23135668 864133.095107542 816751.496785975 984158.330581803 1301795.71995419 1397044.83169649 Pantothenic acid 21301774 17181916 14469002 12777155 10953389 9256282 10700318 5873171 14083986 11535270 9362871 4720712 7648995 8462415 9060052 9458609 9342884 7411556 5668942 9486366 6228582 11877506 Succinic acid 215676.149948722 404707.902444709 644851.337528382 330095.554324266 805503.437969265 863148.072774128 429353.822575324 507505.329874291 745353.9410898 924666.221713399 1048686.83183277 168052.216628558 197510.016823303 317085.273651963 159046.615453868 624649.527087283 463285.872262244 364056.635404486 357408.045530879 585933.531439174 404194.352294699 899789.833501767 Taurine 79831472 80365224 81264424 79562728 77078680 85624104 77804296 61902216 72528320 67270544 79597168 66078212 67879832 70519376 87476680 82424008 87754040 75631920 72592856 83986152 70471096 78136840 Thymidine 51636240 47626436 56249192 57951572 55588992 37261156 58497832 46377064 54132800 42284816 40908540 29082758 39902380 30778336 46883292 51464828 46482876 39166984 35421412 42125768 33651892 36579516 Tyrosine 3878552.83762563 4768453.80149544 5634736.08037353 5496820.6684626 5281593.5026165 2710088.75769632 3503950.13697252 2022814.0511658 3614796.45695734 3600081.15593891 3165824.01198169 3189101.44152438 3323057.37401304 4524438.88265214 3121047.7401759 3158681.61902951 3239450.62981392 4416046.75050185 4749084.88415109 3187783.66047474 4370776.71770046 3222072.06755108 Uracil 3818844 2914598 3832310 2754472 2666662 1410671 3044967 1234906 3628473 1813730 1879615 1870278 1818808 2637791 2290355 1948424 1460617 1548811 1227828 1428197 2153357 2173862 Xanthosine 3074942.48438692 3653200.51728458 4769276.21333647 2753189.65770575 2995477.90270162 5731696.07103468 2739203.31539547 5517061.40386676 3580136.74573996 13222646.5965351 7885615.53904564 1690227.82423086 1588309.19099901 2364032.1517223 5301526.73302124 8278860.46936001 4916823.81933487 4470031.44937744 6322325.91282665 6251917.1114355 5277303.77690895 8360727.47195478 2-Aminoadipic acid 1504866 815150 592981 1119745 300677 273711 507621 314376 759980 455313 185904 276407 254169 2018064 747728 501853 295713 293849 321343 250858 635823 451495 2-C-Methyl-erythritol-4-phosphoric acid 18113670 11148584 10262174 11537068 11313494 10293480 14597911 7808888 12454560 9274125 11674613 8775250 11951768 8729790 14950604 15580841 9158697 6192913 6900300 10740923 7640422 10257788 2/3-Hydroxybutyric acid 2266877 244144 220705 2502692 778942 216990 180058 1601320 224323 226470 441098 1457269 240835 5517223 3023828 2591356 202963 205763 149148 269202 1657494 1895358 2-Oxoglutaric acid 199793 188444 200921 190549 195960 250749 263878 137913 214898 174787 224866 120444 129084 147447 251388 250812 195204 143499 115955 238175 196664 258017 4-Methyl-2-oxovaleric acid 1121396 721407 996012 1256651 2049743 721878 811957 1053791 1348639 793663 851487 417897 692686 389374 233004 628405 387697 576758 307557 741983 532408 577966 Allantoin 1544013 316168 351124 436833 255266 254988 383480 364276 493980 326282 282686 194801 325089 541301 1666189 2037576 303429 192446 222529 489802 646196 496194 Asparagine 25594007.0699635 41962490.525447 46927342.8170662 32795479.0887652 36614260.5764097 31199314.4280347 29867971.400093 16197425.3323911 29336874.4235266 37551543.7596176 28422706.9837639 16417515.2170032 26903479.0374659 18470125.5715248 22698206.5829029 23504900.1847566 36334331.2261276 29158458.1995445 34252453.321709 35559343.5964988 21072658.3322169 24311250.8929244 Aspartic acid 22292852 35940548 42352688 29605160 34129580 28657678 27123884 14301339 27071898 33725896 25708704 14596465 23695786 16486946 20023556 20879040 33899072 26302040 30177890 31304166 16262892 21562132 cis-Aconitic acid 15114709.502689 15084870.4031041 16591458.5456417 14010573.5521381 14719855.45789 15942626.8849907 16417646.3592137 9772710.46481333 14285092.0418975 12688771.3634019 15226319.4797852 7933636.69078182 11936112.3439002 10446482.3604099 17378622.7804161 15781235.3593535 15836893.3854495 11242962.2774196 9679117.59952261 15427995.4115995 12108652.9578511 18073840.8363955 Deoxyuridine 2180928.46858586 2080502.26176022 1925840.83488278 2805030.91908057 2190849.65919623 841181.071658649 1110836.80375769 1158392.24242778 1779639.49531139 1896380.09946354 958142.216852893 894322.662000813 1255697.59845563 1643679.22939355 2343829.33844559 2243423.66707549 1202543.40948247 725876.930629523 1081969.93601819 1364170.04760791 2261974.96961299 1486856.28591823 Ethylmalonic acid/ Glutaric acid 337168 156950 158268 258073 249994 360369 245032 229780 465317 309600 152296 63083 77668 475799 201173 192792 189220 122180 104979 125643 332544 239510 Galactonic acid/ Gluconic acid 9085797 8246976 9988212 6156000 7001793 5032492 7033427 3459304 7433178 6410858 6428444 3842073 4205549 6209564 7440343 7927193 6245670 5665761 4995145 6486301 5847251 7699158 Glucuronic acid 1818360 1405215 1790793 1494262 1268022 1140477 1463180 763588 1605776 1116244 1059013 527677 839898 839995 1257131 1694001 1068564 720538 721683 997384 911924 1148531 Glutamic acid/ N-Methylaspartic acid 38646404 51213192 54023476 47972780 50008944 41513276 42992876 33152560 42097872 45976116 44168444 32419744 36490532 32089968 35504068 35764888 48424728 41625188 44153324 47617164 32133544 41962512 Glutamine 17718106 16428460 20673096 17566176 19620044 10463287 11379377 7860775 12192307 14216462 13103131 8640848 12836294 11978049 14002622 13414552 12591576 10362914 11194966 12758833 11647878 13154066 Glyceric acid 564777 630087 1046523 598079 1444283 867942 413919 367412 841871 966508 903876 644628 637959 282082 354193 101768 999280 775108 820847 1342749 771946 426237 Glycine 1214697 1410935 1681304 1616823 1751794 823446 1038017 652563 1229470 1105173 1045432 944298 1044783 1287308 1005361 1071271 1020087 982959 1130407 1122000 1092774 984616 Glycylvaline 283168 394397 436179 493774 449707 259042 299488 144532 268251 269844 296006 110704 297144 241176 322035 291372 303314 250407 311248 317977 278957 321269 Guanosine 4209697 3782427 4773564 6940274 6659076 4357864 7046204 6733384 5355694 4117217 4165661 2898723 3298927 3335853 4449498 6547821 5359714 6473690 5852155 4716280 4475039 3097497 Hexoses 7574926.33198155 5919201.70385536 5582084.54779406 7223989.25874387 6756624.02536774 4554589.67476356 7394765.48050417 2918659.69271815 5364970.23569153 3978113.08580965 5088472.32238329 4436803.32350728 6299110.98758805 5307163.04051989 5833012.95751677 6202340.81059736 6168311.25967433 4242732.65820583 4194127.00491296 5149161.20495778 3794203.78053395 4709360.04265166 Isocitric acid 3500291 3749729 3647431 3513602 3093458 3814778 3869331 2435325 3609193 3051139 3308814 2205307 2819476 2622481 4109105 3897378 3679068 2768437 2238021 3587636 2826903 3756390 Itaconic acid 7456549 4215464 3757967 2336773 369868 309331 12634518 375050 8449651 1897472 530167 180279 230964 3947349 8970041 12418446 567856 819761 227052 216197 5161440 10896041 Lactic acid 46556048 48029748 70317472 52667844 43173900 64196056 40638160 39737260 26051642 65141468 89559616 32104508 30493196 27858378 16493536 19373516 53466368 53923732 58805636 74958768 40536964 36384076 Mucic acid 718911 787099 831991 791944 812029 693513 704351 343990 764504 619234 526129 730007 548494 937808 678879 602924 781449 1003604 830906 628816 998951 606493 N-Acetylalanine 1276467 1256747 1504939 2063503 1599032 937644 929528 617395 1130998 931211 880709 474265 789114 870639 1305613 1321861 980157 750151 869216 868436 834079 1162109 Oxidized glutathione 4229949 4564848 6216640 1252003 2827660 3895493 3676300 89107 4907830 5276432 4972285 3989303 3089869 3255043 3817106 1720871 5640824 3458772 3570089 4434306 3605892 2982112 Pentoses 910714 740263 858376 792746 822562 914837 811787 589346 850677 703811 785322 550851 603702 548199 895387 938731 802131 657793 630206 925148 630253 824568 Pyruvic acid 994926 875411 1160926 425296 672197 529852 482228 237120 816946 726130 722686 438878 426853 390696 506932 380366 656372 421241 367176 794482 541042 533789 Ribulose 5-phosphate 1133122 729716 917818 972754 828975 1592999 974611 1197292 1410142 1246958 1189229 638962 387990 672862 927589 1119720 831674 689331 695885 1132072 968136 698593 Sugar alcohol (C5) 97784 83421 69686 89580 76529 95514 84334 117109 84126 66562 108804 88048 73626 69323 103856 97748 149002 186730 96569 163698 82631 76246 Sugar alcohol (C6) 563995 435494 398011 517973 428799 657104 388016 423169 521153 417025 641342 408971 391150 369146 595253 626803 534272 516468 508244 585092 529144 491959 Theanine 1081676 1535282 1474170 1429256 1431204 1093110 1002151 646331 1023467 1052161 1019684 629712 1137574 1131832 1251119 971158 1107054 1249020 1307909 1257597 1316463 1108328 Threonic acid 4030382 2549676 2596542 3229146 2461326 2094693 2294805 1205195 2117183 1645102 1909472 1504739 1380886 2523147 3499364 3809870 1827477 2056211 1950736 1868713 2751219 2126653 Threonine/ Homoserine 10489156 11413971 13466719 12427195 12520617 6457174 8070635 4756818 8786609 8102929 7295201 4911899 7849050 7592378 7614500 7291315 6830181 6530486 6981694 7067580 6324165 7580914 UMP 221304 101149 161558 113700 105351 114709 165087 164238 183713 291718 151050 225641 42007 115046 242553 282764 202903 226890 183092 212520 269078 235911 Uric acid 3614451.71979778 4148620.6664657 5827527.30347044 4174176.4979633 2609698.18805421 2978835.03327106 3440145.03939091 1805556.99278975 3916768.11801786 3704301.77969597 3699473.00255094 1436952.65907857 1612963.56726385 3771040.08573294 1442148.17251478 1199048.2429242 2086549.728512 2474088.55783929 2307926.87506041 2342502.43863345 3175206.42576931 2526783.53541443 Uridine 39388628 39482948 38522084 46717988 41994336 36210456 42688268 39125140 35884400 40102116 37005256 24384104 31060356 28855264 51538344 56304116 45074828 35424020 36032732 42232628 37167860 33358290 Xanthine 27941524 27673714 29851418 30772420 27380384 19601552 24544554 16271425 27300924 19867056 20239522 15396165 18485950 21237122 19819328 18855904 21628112 19248840 17368320 20000060 17328296 19729558 α-aminobutyric acid/ N,N-Dimethylglycine 1386902 1701732 1931187 1651941 1883960 1477417 1568886 1098181 1485855 1560247 1529434 1407205 1220753 1405746 1181071 1250117 1649901 1721718 1853255 1690793 1355403 1490495 2'-Deoxycytidine 5'-monophosphate (dCMP) 4561644.53501256 5710064.78642027 4042039.96984768 12960550.0299999 6070049.73100192 5745096.03163894 2681496.14520792 4214994.85520767 5214830.61284566 2810064.67127745 2579475.1939614 4120189.55260062 6583882.76413435 7713297.31160858 3997427.50717582 3502694.85942971 4405997.46451824 4819284.48149355 5333396.00475972 4854852.56113067 4876913.52640928 4281011.36108762 6-Chloro-5-methyl-1H-1,2,3-benzotriazole 29629331.8385712 26842664.8148041 22576600.0876392 27467539.2893957 24248416.5929555 26689595.1656939 23089350.0078497 15075762.6373405 22399191.5995073 22317377.3564949 23466390.3047089 13050078.3171131 19860077.8626836 19130920.2715627 38832607.9734252 34555945.3990577 30863795.4900894 19247643.3214387 18678323.1189552 28812359.9086286 21853228.0258705 28112878.8059367 7-hydroxy-3-phenyl-4H-chromen-4-one 631484.683199784 661152.169828571 609328.666916424 323134.604841156 389977.042514194 327575.129911513 518776.843935504 211403.718691649 428403.830892648 528952.655088356 529512.562979036 211540.231180501 285972.629034523 140761.437478512 595181.877301922 565083.098070211 636155.193075726 271128.20556707 256978.444445968 378905.976434829 235115.655561526 343564.610761868 7-Methylguanosine 3745704.5746185 4738613.71553504 3888612.88037217 7442457.20709871 5626569.84980116 3097866.23177681 5682080.16547184 6119850.6634881 4908841.09827916 2760763.46393121 2595034.94883456 2724243.40578748 4773415.48321301 4900965.73421331 2711973.91261108 3946649.38862979 3721524.53851112 4418281.26390904 4624092.65053448 3004453.1988017 3802892.98864902 2894954.26351365 Alanyltyrosine 7791963.79316343 9280459.99286292 9068350.04247447 7587228.33240504 8862614.39867642 5164830.0873034 6544233.48528797 4668610.91963046 6045062.68028246 7778112.51988198 6092937.29046213 2561591.23094439 5255213.64976721 4526834.72047365 7196282.87568391 6408506.61308713 6080861.04927657 5318215.95980624 5575742.04648345 6196420.28286432 4994620.58061544 7521170.51788794 Aspartame_1 22460801.5645292 25223235.7700113 29223224.9935025 23788332.8507306 29818568.902028 15229378.64788 15046270.3760795 13938164.4126384 20844348.3503242 21269658.5916705 15268709.4701091 11083909.136937 12979961.2489734 18587085.2122331 17086805.7449551 19218387.6510014 14216906.7815711 13918012.7040017 14473460.4099281 12857630.4215462 14672180.8391067 18897530.9802506 Aspartame_2 24968463.0119301 22665782.9659831 22826126.9124626 13232418.9383021 22205208.3160132 15536391.2729058 13678171.6223813 13266373.0382459 24599733.938946 21307064.3128209 19964913.3669747 13541936.1911777 12904526.2366142 13838888.6451882 13839331.3990054 13604964.0541949 18038095.3007413 13924515.385075299 12414772.4559183 18562938.4351003 17208905.7514384 15117472.3949874 Isophthalic acid 2379889.61141795 2322616.11843093 2281199.00600594 1918790.1351798 2172163.02748613 1994442.15075493 1934663.81655334 1818648.60256214 2611688.83700373 1981923.10839076 2385596.86604591 1468710.09197748 2183795.71376148 1243341.5438306 1695775.68526961 1820482.77129044 2588158.63673226 1963521.51766812 1371934.60190455 2665271.5959365 1701628.44279167 2224825.89136471 N-Acetyl-D-galactosamine 4-sulfate_1 3698578.57215692 3107426.78271068 3926524.42600659 3361092.50383033 2442380.06420063 3671600.48692135 3410639.18863955 2911250.45232222 3796013.34547512 2716421.23940568 3486611.6056153 1647158.75385345 2595748.03133339 2505745.26532302 3849461.71086452 3519021.41898011 2827441.18504682 1884154.0750967 2083122.85948553 2765564.69296916 1712514.412883 3230981.2738086 N-Acetyl-D-galactosamine 4-sulfate_2 5411341.48904822 4281260.31473628 5347748.25234764 6356132.83650916 3998237.35806479 5407456.03859244 5156341.80698227 3423476.86756184 5797134.27717469 3709114.92986833 4405388.17044687 2110657.04441467 3151882.27990857 3982828.40211422 5712747.74805624 5814418.74050655 5102446.40840002 2983437.7710988 2228072.52051556 4722047.4237026 2970766.22653455 4886811.99144652 Orotidine 2570033.81768683 3124395.81671598 3689607.00417956 2388367.81488426 3053191.20521652 2648686.07663948 2856796.75087354 1381012.02019414 3049822.43271195 3090580.64418341 3246299.60336734 1560051.99181472 2000238.93315605 1840019.73093524 3518076.94953147 2964321.56515332 4153114.09710027 2956280.85418826 2596634.16461911 4146019.4904769 2481718.50504263 3377995.36951214 Thymidine 5'-monophosphate 5118971.3815754 2602010.65999592 3755334.40149779 8457172.50851301 2425019.3415126 3257078.95983182 2672435.02610013 4502039.86031207 3041039.8858976 3682217.91815276 2059594.52945087 3769039.47956917 2370293.41328976 3220220.75051433 3428932.03996832 1853267.89819951 3568377.14172917 2054198.12092648 1391896.1460849 4343410.3233925 2253198.51575541 2400308.15407309 Tyrosylalanine 20053498 7877851 13265976 16850850 23157500 11369079 5322198 19179742 9992748 16622335 22683774 8249368 9827290 9443508 7371471 14746502 13474552 15633873 14567022 19953114 19313802 68408560 Uridine 5'-diphosphogalactose 302761.14440856 124648.421825837 471196.89122277 190804.527030415 341389.7789475 239540.534399443 351470.117268669 602938.550026899 492313.506597161 967896.256048186 464076.293186841 516353.973644272 81093.9169582099 142149.946624368 395384.091705646 709001.151826432 553762.167379671 422399.021077658 382354.075937741 567428.51785393 497657.435079335 451688.33365384 VLH 2671783 2791368 3730666 662128 1722182 2328101 2212536 27885 2912685 3039103 3054726 2761453 1694575 2104620 2280484 1036160 3354920 2086645 2155761 2524817 2525764 1818282 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Neutral_masses Retention_time Adenosine 267.096754 5.39 Deoxycytidine 227.090606 4.4 Deoxyinosine 252.085855 5.19 Fumaric acid 116.01098 2.437 Glucose-6-phosphate 260.02974 1.106 Glutathione 307.08362 2.483 Glycylleucine 188.116092 5.84 Leucylalanine 202.131743 5.14 Malic acid 134.02151 1.596 N-Acetylaspartic acid 175.048072 2.08 N-Acetylmethionine 191.061614 6.19 N-Acetylneuraminic acid 309.10615 1.281 Pantothenic acid 219.110673 5.8 Succinic acid 118.02657 4.329 Taurine 125.014664 1.14 Thymidine 242.09023 5.533 Tyrosine 181.07386 4.435 Uracil 112.027277 2.51 Xanthosine 284.07572 5.348 2-Aminoadipic acid 161.068808 1.47 2-C-Methyl-erythritol-4-phosphoric acid 216.03989 1.26 2/3-Hydroxybutyric acid 104.047344 4.52 2-Oxoglutaric acid 146.021523 1.57 4-Methyl-2-oxovaleric acid 130.062994 6.22 Allantoin 158.04399 1.37 Asparagine 132.05348 1.141 Aspartic acid 133.037508 1.14 cis-Aconitic acid 174.0164 1.561 Deoxyuridine 228.07462 4.94 Ethylmalonic acid/ Glutaric acid 132.042259 5.36 Galactonic acid/ Gluconic acid 196.058303 1.19 Glucuronic acid 194.042653 1.15 Glutamic acid/ N-Methylaspartic acid 147.053158 1.23 Glutamine 146.069142 1.19 Glyceric acid 106.026609 1.4 Glycine 75.032028 1.16 Glycylvaline 174.100442 4.3 Guanosine 283.091669 5.12 Hexoses 180.06341 1.248 Isocitric acid 192.027003 1.56 Itaconic acid 130.026609 5.53 Lactic acid 90.031694 2.11 Mucic acid 210.037567 1.15 N-Acetylalanine 131.058243 4.28 Oxidized glutathione 612.151962 4.52 Pentoses 150.052824 1.34 Pyruvic acid 88.016044 1.48 Ribulose 5-phosphate 230.019154 1.13 Sugar alcohol (C5) 152.068474 1.27 Sugar alcohol (C6) 182.079038 1.23 Theanine 174.100442 2.21 Threonic acid 136.037173 1.25 Threonine/ Homoserine 119.058243 1.21 UMP 324.035867 1.89 Uric acid 168.02831 3.797 Uridine 244.069536 4.61 Xanthine 152.033425 4.57 α-aminobutyric acid/ N,N-Dimethylglycine 103.063329 1.22 2'-Deoxycytidine 5'-monophosphate (dCMP) 307.05699 2.254 6-Chloro-5-methyl-1H-1,2,3-benzotriazole 167.02517 1.588 7-hydroxy-3-phenyl-4H-chromen-4-one 238.06236 2.332 7-Methylguanosine 297.10736000000003 5.458 Alanyltyrosine 252.11102 5.199 Aspartame_1 294.12163 5.659 Aspartame_2 294.12159 6.405 Isophthalic acid 166.02655 6.364 N-Acetyl-D-galactosamine 4-sulfate_1 301.04703 1.234 N-Acetyl-D-galactosamine 4-sulfate_2 301.04704 1.382 Orotidine 288.05958 1.446 Thymidine 5'-monophosphate 322.0567 4.806 Tyrosylalanine 252.11102 4.954 Uridine 5'-diphosphogalactose 566.05565 1.497 VLH 367.22194 6.328 METABOLITES_END #END