#METABOLOMICS WORKBENCH Lxu_20240904_100539 DATATRACK_ID:5165 STUDY_ID:ST003460 ANALYSIS_ID:AN005685 PROJECT_ID:PR002122 VERSION 1 CREATED_ON September 4, 2024, 7:35 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 serum to support understanding of early metabolic shift in ST:STUDY_TITLE presymptomatic sepsis patients. (Part6 mice serum 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 serum tissues from mice model revealed early septic ST:STUDY_SUMMARY biomarkers in serum. 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 SA020922 Sample source:Serum | Group:Sham / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-026-SA020922_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-026-SA020922_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0268 SA020989 Sample source:Serum | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-018-SA020989_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-018-SA020989_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0192 SA020901 Sample source:Serum | Group:CLP (24h) / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-028-SA020901_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-028-SA020901_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0194 SA020915 Sample source:Serum | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-033-SA020915_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-033-SA020915_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0271 SA021010 Sample source:Serum | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-032-SA021010_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-032-SA021010_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0199 SA020940 Sample source:Serum | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-019-SA020940_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-019-SA020940_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0273 SA021024 Sample source:Serum | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-010-SA021024_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-010-SA021024_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0193 SA020908 Sample source:Serum | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-020-SA020908_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-020-SA020908_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0189 SA020887 Sample source:Serum | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-025-SA020887_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-025-SA020887_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0267 SA020982 Sample source:Serum | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-014-SA020982_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-014-SA020982_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0272 SA021017 Sample source:Serum | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-017-SA021017_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-017-SA021017_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0190 SA020894 Sample source:Serum | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-031-SA020894_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-031-SA020894_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0274 SA021031 Sample source:Serum | Group:CLP (24h) / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-021-SA021031_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-021-SA021031_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0203 SA020968 Sample source:Serum | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-029-SA020968_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-029-SA020968_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0204 SA020975 Sample source:Serum | Group:CLP (24h) / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-022-SA020975_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-022-SA020975_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0198 SA021033 Sample source:Serum | Group:Sham / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-011-SA021033_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-011-SA021033_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0270 SA021003 Sample source:Serum | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-024-SA021003_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-024-SA021003_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0200 SA020947 Sample source:Serum | Group:CLP (24h) / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-013-SA020947_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-013-SA020947_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0202 SA020961 Sample source:Serum | Group:Sham / 13C-Serin RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-012-SA020961_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-012-SA020961_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0201 SA020954 Sample source:Serum | Group:Sham / Vehicle RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-015-SA020954_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-015-SA020954_pos.mzML SUBJECT_SAMPLE_FACTORS Bl6J_23_0269 SA020996 Sample source:Serum | Group:Sham / 12C-Serin RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-027-SA020996_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-027-SA020996_pos.mzML SUBJECT_SAMPLE_FACTORS NA QC_004 Sample source:Serum | Group:QC RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-009-QC_004_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-009-QC_004_pos.mzML SUBJECT_SAMPLE_FACTORS NA QC_009 Sample source:Serum | Group:QC RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-040-QC_009_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-040-QC_009_pos.mzML SUBJECT_SAMPLE_FACTORS NA QC_006 Sample source:Serum | Group:QC RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-023-QC_006_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-023-QC_006_pos.mzML SUBJECT_SAMPLE_FACTORS NA QC_005 Sample source:Serum | Group:QC RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-016-QC_005_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-016-QC_005_pos.mzML SUBJECT_SAMPLE_FACTORS NA QC_008 Sample source:Serum | Group:QC RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-034-QC_008_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-034-QC_008_pos.mzML SUBJECT_SAMPLE_FACTORS NA Blank_002 Sample source:blank | Group:Blank RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-005-Blank_002_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-005-Blank_002_pos.mzML SUBJECT_SAMPLE_FACTORS NA Blank_001 Sample source:blank | Group:Blank RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-003-Blank_001_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-003-Blank_001_pos.mzML SUBJECT_SAMPLE_FACTORS NA QC_001 Sample source:Serum | Group:QC RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-006-QC_001_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-006-QC_001_pos.mzML SUBJECT_SAMPLE_FACTORS NA Blank_003 Sample source:blank | Group:Blank RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-038-Blank_003_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-038-Blank_003_pos.mzML SUBJECT_SAMPLE_FACTORS NA QC_007 Sample source:Serum | Group:QC RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-030-QC_007_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-030-QC_007_pos.mzML SUBJECT_SAMPLE_FACTORS NA Blank_PB Sample source:blank | Group:Blank RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-044-Blank_PB_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-044-Blank_PB_pos.mzML SUBJECT_SAMPLE_FACTORS NA Blank_004 Sample source:blank | Group:Blank RAW_FILE_NAME(Raw file name negative ion)=230707-EXP-PAN-1-043-Blank_004_neg.mzML; RAW_FILE_NAME(Raw file name positive ion)=230707-EXP-PAN-1-043-Blank_004_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 Blood (serum) #TREATMENT TR:TREATMENT_SUMMARY Approximately 30% of the cecum was ligated and punctured twice with a 23 Gauge TR:TREATMENT_SUMMARY (G) needle. A small amount of faeces was extruded and the cecum was placed back TR:TREATMENT_SUMMARY into the abdominal cavity. All animals received 40 mL/kg saline s.c. directly TR:TREATMENT_SUMMARY after the procedure and once 25mg/kg s.c. Imipenem/Cilastatin after 6 hours. TR:TREATMENT_SUMMARY This model is associated with a 14-day mortality of 30%, closely mimicking the TR:TREATMENT_SUMMARY clinical situation. Animals were orally gavaged with 500mg/kg 12C-Serin (Sigma) TR:TREATMENT_SUMMARY or 13C-Serin (CLM-1574-H-0.25 Serine-L (13C3 99%13C), Euroisotope, Germany) in TR:TREATMENT_SUMMARY 10mL/kg drinking water or drinking water only (vehicle) 6 and 18 hours after TR:TREATMENT_SUMMARY CLP98,99. After 24 hours, the animals are then perfused with ice cold PBS and TR:TREATMENT_SUMMARY organs were harvested, snap frozen and stored at -80° until further analysis. TR:TREATMENT_SUMMARY Sham animals underwent exactly to the same procedures except for the CLP. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY To prepare samples for semi-polar metabolites extraction, the different tissue SP:SAMPLEPREP_SUMMARY samples were weighted and transferred to Eppendorf tubes. Ceramic beads and SP:SAMPLEPREP_SUMMARY precooled methanol/water (1:2) were added. All tubes were placed in a pre-cooled SP:SAMPLEPREP_SUMMARY (-20°C) bead beater and homogenized (4 x 30 sec., 30 Hz) followed by SP:SAMPLEPREP_SUMMARY ultrasonication (5 min). After centrifugation (18000 RCF, 5 min, 4°C), the SP:SAMPLEPREP_SUMMARY supernatant was collected. The sample pellet was reextracted as described above. SP:SAMPLEPREP_SUMMARY The two extract supernatants were pooled and passed through a phosphor removal SP:SAMPLEPREP_SUMMARY cartridge (Phree filter plates). A precise aliquot of the extract was evaporated SP:SAMPLEPREP_SUMMARY to dryness under a gentle stream of nitrogen, before reconstitution with 10% SP:SAMPLEPREP_SUMMARY Eluent B in Eluent A. All Samples were diluted 5 times in mobile phase eluent A SP:SAMPLEPREP_SUMMARY and stable isotope labelled standards were added before analysis. Mouse serum SP:SAMPLEPREP_SUMMARY (50 μl) was diluted with a mixture of acetonitrile and methanol (200 μl 1:1 SP:SAMPLEPREP_SUMMARY v/v). The extract was then passed through a phosphor removal cartridge (Phree, SP:SAMPLEPREP_SUMMARY Phenomenex). An aliquot (100 μl) was transferred into a high recovery HPLC vial SP:SAMPLEPREP_SUMMARY and the solvent was removed under a gentle flow of nitrogen. Extracts were SP:SAMPLEPREP_SUMMARY reconstituted in a mobile phase mixture (100 μl, 10%B in 90%A). To ensure SP:SAMPLEPREP_SUMMARY high-quality sample preparation, a quality control sample (QC sample) was SP:SAMPLEPREP_SUMMARY prepared by pooling small equal aliquots from each sample, to create a SP:SAMPLEPREP_SUMMARY representative average of the entire set. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Waters ACQUITY UPLC HSS T3 (150 x 2.1mm,1.8um) CH:SOLVENT_A 100% water; 10 mM ammonium formate; 0.1% formic acid CH:SOLVENT_B 100% methanol; 10 mM ammonium formate; 0.1% formic acid CH:FLOW_GRADIENT 0-2 min: 0 % B, 4 min 35% B, 6-14 min 90% B, 14.1-15 min 0% B. CH:FLOW_RATE 0.3mL/min CH:COLUMN_TEMPERATURE 30 CH:METHODS_FILENAME Doneanu_etal.pdf #ANALYSIS AN:ANALYSIS_TYPE MS AN:LABORATORY_NAME MS-Omics, Denmark AN:ANALYSIS_PROTOCOL_FILE Doneanu_etal.pdf #MS MS:INSTRUMENT_NAME Orbitrap Exploris 240 MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Semi-polar metabolite profiling was performed by MS-Omics (Vedbæk, Denmark). MS:MS_COMMENTS The analysis was carried out using a Vanquish LC (Thermo Scientific) coupled to MS:MS_COMMENTS a Orbitrap Exploris 240 MS (Thermo Scientific). The UHPLC was performed using an MS:MS_COMMENTS adapted version of the protocol described by Doneanu et al . An electrospray MS:MS_COMMENTS ionization interface was used as ionization source. Analysis was performed in MS:MS_COMMENTS positive and negative ionization mode under polarity switching. Metabolomics MS:MS_COMMENTS processing was performed untargeted using Compound Discoverer 3.3 (Thermo MS:MS_COMMENTS Scientific) and Skyline 22.2 (MacCoss Lab Software) for peak picking and feature MS:MS_COMMENTS grouping, followed by an in-house annotation and curation pipeline written in MS:MS_COMMENTS MatLab (2022b, MathWorks). Identification of compounds were performed at four MS:MS_COMMENTS levels; Level 1: identification by retention times (compared against in-house MS:MS_COMMENTS authentic standards), accurate mass (with an accepted deviation of 3ppm), and MS:MS_COMMENTS MS/MS spectra, Level 2a: identification by retention times (compared against MS:MS_COMMENTS in-house authentic standards), accurate mass (with an accepted deviation of MS:MS_COMMENTS 3ppm). Level 2b: identification by accurate mass (with an accepted deviation of MS:MS_COMMENTS 3ppm), and MS/MS spectra, Level 3: identification by accurate mass alone (with MS:MS_COMMENTS an accepted deviation of 3ppm). The data have been normalized to the QC samples MS:MS_COMMENTS to remove systematic drift over the analysis sequence. The normalization is MS:MS_COMMENTS performed using linear regression for the QC’s within each analytical batch MS:MS_COMMENTS with signal = a*injection number – b. Each value is then normalized with: MS:MS_COMMENTS normSignal = average(all QC samples)*(signal – injection number*a)/b. This is MS:MS_COMMENTS done independently for each compound. MS:MS_RESULTS_FILE ST003460_AN005685_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 SA020887 SA020894 SA020901 SA020908 SA020915 SA020922 SA020940 SA020947 SA020954 SA020961 SA020968 SA020975 SA020982 SA020989 SA020996 SA021003 SA021010 SA021017 SA021024 SA021031 SA021033 Factors Sample source:Serum | Group:CLP (24h) / 13C-Serin Sample source:Serum | Group:CLP (24h) / 13C-Serin Sample source:Serum | Group:CLP (24h) / Vehicle Sample source:Serum | Group:Sham / 13C-Serin Sample source:Serum | Group:Sham / 13C-Serin Sample source:Serum | Group:Sham / Vehicle Sample source:Serum | Group:CLP (24h) / 13C-Serin Sample source:Serum | Group:CLP (24h) / 13C-Serin Sample source:Serum | Group:Sham / Vehicle Sample source:Serum | Group:Sham / 13C-Serin Sample source:Serum | Group:Sham / 13C-Serin Sample source:Serum | Group:CLP (24h) / Vehicle Sample source:Serum | Group:CLP (24h) / 12C-Serin Sample source:Serum | Group:CLP (24h) / 12C-Serin Sample source:Serum | Group:Sham / 12C-Serin Sample source:Serum | Group:Sham / 12C-Serin Sample source:Serum | Group:Sham / 12C-Serin Sample source:Serum | Group:Sham / 12C-Serin Sample source:Serum | Group:CLP (24h) / 12C-Serin Sample source:Serum | Group:CLP (24h) / 12C-Serin Sample source:Serum | Group:Sham / Vehicle 1-Methyladenosine 334287.219489551 4934638.74459712 987324.458194325 1353947.6258882 2358563.49848714 2638357.88785275 376927.945769387 1804594.26970516 3280989.14361028 1537731.23588676 3565433.12928523 438435.229119776 1350152.60865368 2162838.99429709 2971403.74930623 3449139.24967431 3386648.68571362 9892632.92489407 560130.034587067 361314.562606798 2201604.6336714 3'-Adenosine monophosphate (3'-AMP) 1096.84736064758 838283.263478374 88133.5181888427 16701.5992529224 26967.8295008766 38400.5488921216 53530.7386859552 43464.4431858698 6445243.85565969 3581.95374039071 3393688.72105224 267.814943058919 3379.25956689378 2983.3665319993 4059190.54536008 11057927.6904792 2438959.81970085 3367709.72238395 3872.6108539043 1303.39889269191 3357020.57709173 5-Aminolevulinic acid 1141924.67557631 1745660.47152199 1593215.68728275 1210983.26875103 1649039.50662909 2912346.75260381 1407964.61063854 3320172.26314079 4822185.09362301 4255078.98446051 2106576.42010953 1302481.45648382 963358.565073792 946045.097320181 4726429.32487455 6149934.41394765 6224157.05203742 4605608.58354246 1476523.09442361 1253808.80816836 1857056.12717588 7-Methylguanine 6803297 2058615 886953 1496085 1573701 1181368 1678447 1810696 1592065 1868663 1420654 2673705 7566366 9864167 1449656 1584780 1643715 6652131 2288344 1622686 1861607 Acetyl-L-carnitine 245103807.039895 167698689.050914 83337187.3553915 449678301.78082 684258242.066839 214016837.543173 322689676.604229 208388469.71591 306314843.279225 395188221.665598 205741137.995828 313962785.372433 409689281.310882 471895783.309747 308167224.262316 327776286.736167 373471007.106556 494902897.304073 470390031.743203 497494017.003103 734379873.815792 Allantoin 30696277.2400356 7440356.7877501 4508578.50891597 9372810.78670611 6764303.07657862 3654905.5555309 8218662.98143387 6244432.02074555 6553150.88321227 9653062.46536837 6909228.76736091 12133743.2393497 35926707.5825804 40859524.3642393 5317226.43946048 7303147.89066222 7439032.36197023 17122506.915801 15403312.0798038 7274996.33321844 12217846.9549221 Betaine 378559552 278496896 231701216 214172656 378703424 529990720 228410480 359919296 611323712 216786576 371523296 217112000 249122944 323969696 311763840 444666464 394146976 288739904 178966144 124273160 235338512 Choline 307233797.43805 752786242.431739 402513759.788667 542877257.463919 359567406.646871 394261763.39093 637847282.481831 514483250.12097 325830607.181615 332592774.369276 465606192.608185 370697478.926471 282093298.594886 278233192.083645 265678897.736616 238345063.421859 332984211.234404 344898637.311512 269568604.288978 270547070.08161 444553782.875339 Cytidine 1485221.48407561 7299446.69160217 2057674.72503926 10143024.9236102 6762238.89975687 6659584.90198647 2734368.12636296 4109157.44533739 6927341.59769642 7532704.78962548 7015680.64068555 3725352.22986545 2866974.698734 3109492.78968376 6850103.58958201 7591169.04993792 6762305.34736571 6397415.34458503 2694551.8173182 3589775.63149841 7267997.54155754 Glutamic acid 5610613.31826539 4756067.44000946 2419169.25888256 4894642.32163518 3793477.65474761 3931715.49186749 5949952.61540913 6891642.48937352 4405594.66639396 8203592.22497612 3362517.50701427 3244953.1939043 4225547.42207327 3636965.28306814 3731231.54917622 3003948.46814418 4621917.10242465 5352289.97171831 5542873.01433544 7218906.83466395 2720010.57120154 Histidine 187789093.252099 91285491.0893354 47801904.1467411 92316015.5899754 78920280.425707 105398275.556632 61155613.1608964 70535798.9634184 100079044.015485 73471872.6895881 88740642.3167793 116156201.76857 151690229.029976 179238954.207933 63098759.7681689 79846876.1165326 62032776.6290028 67638430.8397571 93292853.6975394 71590226.7066419 63496484.1060136 Indole-3-carboxyaldehyde 5519735 5693051 3484031 5871430 5262543 6243161 12359029 6335550 3456968 3651318 4700011 3714448 2151952 3668182 2554186 3885088 3795031 7670170 4910990 2622976 5374289 Inosine 56106.0760297747 20028387.1374192 9048111.94630037 3860662.4373997 244611.8730163 3411922.51417578 2001.53283211759 381205.83628913 37307271.7137345 2004.57444404037 12803162.8587477 1811.16555258708 275848.060031307 430936.53242312 27412910.1458681 37331443.3738018 16028651.098943 16611760.8721611 59816.5571643177 399.161380899065 37247776.1447506 Methionine sulfoxide 234285.167836853 1393468.3214019 536767.969792504 1613208.7553666 1881988.80368025 2159172.64372787 942793.816711653 1323516.70032168 1621219.2466815 1453952.60936322 1153919.3012737 1206826.93110975 531923.689790176 394554.277300957 1188843.67832735 1890351.9009101 1568361.88349472 1515299.41838453 895109.499590038 735700.049827148 1239900.77653592 N2-Acetyllysine 1445078 536620 410457 310006 337469 543159 431427 516023 645098 338486 670391 275565 1296346 1926735 421960 649742 652497 2087157 565480 210300 526571 N-Acetylarginine 2591731.38004374 561946.611801996 399098.881925994 449579.981427622 714750.235219735 966777.055884901 629404.936342196 671574.99625024 1269378.01918071 571982.56839428 1458650.09976504 498566.3260677 1277057.11990241 1419260.13902876 644987.746719587 875268.413996198 771791.449644846 3877486.57664351 923527.974695288 490037.453301252 718938.128205004 N-Acetylglutamic acid 5262944.60659127 637655.453876311 354392.768602475 684341.518444172 234097.751880578 298473.523629686 259358.236521448 396406.007422113 213034.413735421 188449.247759 583122.026896981 277516.839582323 1918294.63772505 1750224.03119652 94408.6858868188 178712.840559585 314992.097711284 498869.050936642 679060.519254702 253200.017457116 570397.081886641 N-Acetylneuraminic acid 11351849.5168205 2100789.96834974 1170937.00297477 215857.070777706 1584.62752600802 1711.29974881117 2885312.72702268 3062078.02146036 2393.20687958595 2215.40619822717 1081.55637731551 3933243.6649684 7299318.33928058 9351771.87437285 3696.83763470322 1049.92887926914 982.314118444071 455468.54244015 4008071.37162053 1722492.5326107 945.784164702097 Nicotine amide 844705 55027680 24310712 23453954 24503160 46209012 2953673 43709924 44865812 35263352 27843938 11861219 14549177 12507466 32608468 32259158 29047424 33348524 9226435 5847015 19868790 Pantothenic acid 25174500 18662656 7514358 13551443 7197526 10005994 16470234 17857528 7360768 7269858 10209537 20643476 4871591 6678565 6185203 9569937 7341154 10594535 8248917 13343333 12799623 Pipecolinic acid 1281828 912436 523389 1570521 781741 1191764 1037756 1235554 1301582 1131058 1171408 944927 946698 783481 1119172 1397539 1139808 1635427 1212792 869629 1524892 Pyroglutamic acid 11889571 15026058 8990686 9393736 10799566 7385517 11006815 8263445 6247577 8747085 5836907 11752770 6381077 6863591 5109023 5132775 6003145 6001209 5614616 8078250 7204678 Taurine 52927128 30273914 14053931 35288412 27328134 26657048 20227798 26566002 27164974 25976260 26412990 40994180 83075984 91302232 19787916 22221340 22661170 27490270 42872688 29404746 30582934 Threonine 9263046 7512174 4099642 11424596 7511597 13469677 7072001 10749183 13509969 10071576 11961569 7202421 6136096 5754682 7553846 9666153 8050199 7587586 5136721 5348266 6197987 Trigonelline 6938080 9539446 15366969 2776960 2727623 22086704 13799363 17872610 16505947 1394110 21497798 3495267 8326492 9866047 9081701 17212960 15727715 25991594 7599504 2132523 3885280 Tryptophan 13736168 49676496 15929413 32734076 42856404 38430172 33737672 42359436 35632088 35689128 43230572 18290348 8137406 7645885 25134024 43462892 26151986 36041268 14496506 16420728 39439180 Urocanic acid 31013546 12260876 20378802 1819481 1173366 542570 50845736 32899710 775899 1559077 644594 20697272 7997492 9519327 594701 537842 388924 983122 19698666 22573808 641732 Valine 22294554 56401700 18502358 38453124 36755340 34243408 43707440 41803036 45460524 27165166 40703612 30420592 24632162 18426420 26355942 37517108 25646496 30402368 17877862 18690490 40798128 2-Aminoadipic acid 1379860 3585199 330888 1971473 1053768 445289 1006855 769648 430060 767538 435864 1941518 859453 789009 439255 378428 406985 474410 453363 267192 863584 2-Methylbutyroylcarnitine 2020501 8161835 2897655 7803937 12219547 3869464 6868965 5868175 6097458 6079681 10044547 2164783 1840606 1687960 4678966 4819312 6362506 7044760 2097750 2379463 11627539 2-Picolinic acid 455908 319544 412875 153152 379653 658950 788640 663355 617023 28827 478251 378051 192532 279396 236276 699462 350049 244509 372872 298404 187891 3-Hydroxy-2-methyl-4-pyrone 888710 192357 37964 1165774 478641 250211 192862 194422 220042 285584 334502 2347163 2657770 3362850 337371 357739 294883 662065 833848 1020498 715090 3-Hydroxyhippuric acid 141776 173641 209386 171549 217497 549162 156494 373089 975655 696706 308639 179768 674860 679082 734666 606186 688634 882586 245401 216739 453635 3-Methylhistidine 82179592 17580824 9730457 68932592 43652912 32426326 21946268 47098276 27316030 94774552 52251640 46631804 54251960 47842588 32117642 41958088 34348560 48015464 38757804 35691860 59551392 3-Ureidopropionic acid 2527910 6003507 2820230 2534437 2003389 1423596 3238287 5173153 1886298 1668560 3082751 1472159 1584181 1465764 1419472 1666680 1475741 2092280 1761931 1614175 3962112 4,8-Dihydroxyquinoline-2-carboxylic acid 1115038 389939 122137 162085 93145 109289 337498 260231 82745 164798 202042 334212 1906569 3268890 63455 136437 116270 3928402 260596 200701 221608 4-Guanidinobutyric acid 363638 1103860 894724 220391 263578 1191119 239604 721980 465722 163855 580776 176155 283940 933762 373335 979258 307580 3513247 266342 151029 178803 4-pyridoxic acid 1874272 1118940 671895 668182 1395038 911503 1433078 609538 958356 788286 1037057 636786 1360104 2373565 798758 703341 1010567 3827329 1885039 754459 1281318 5,6-Dihydrothymine 721463 365040 144335 362247 332988 138430 224293 319020 116394 187903 285069 332565 440649 440555 83534 123063 192077 191402 384297 188577 332599 5-Hydroxyindole-3-acetic acid 1788305 872110 434395 710085 825408 608113 675425 767384 433076 763476 441746 1156394 1520415 2012768 513209 398759 555734 2030329 677779 696094 681811 Adenosine 2076551 47604288 9624096 4333918 4065703 10501405 1940385 2082928 229680080 2642847 95006832 2389028 1852306 1763761 110578072 122525408 55805736 67937240 1927215 2033634 149633376 Alanine 8068339 19437874 13967218 14434619 14396092 25216626 11657760 20067776 19722414 18289982 23857372 6096033 4870507 4951823 16506919 19950476 17608976 15753282 6522235 6904201 11901891 Allopurinol 32316 25164890 11954991 5603480 431220 5060557 87290 877415 60788412 76852 17170172 89757 33561 30379 35876968 44692656 21945830 19943040 44111 53325 44887056 Butyrylcarnitine 2391748.34049489 5308838.84207588 3261157.31461762 7367797.16701998 15237870.277579 7061678.55249341 8949897.74974199 11818850.1096534 14132320.8547533 6914919.12290366 25944467.5948955 3947141.74211106 4399440.33240846 4323575.22706443 11271088.1596707 9859314.93394302 15043667.2915554 14765849.445515 7100987.44244421 7372664.19166387 15294704.761202 Carnitine 121339144 274076640 176901264 131147736 194418208 276721632 320784864 300086496 285181216 241827040 285929696 94930328 103104728 160235952 325587296 309634016 427445504 426507776 146334592 142633840 138901120 Creatine 331078080 266958720 151010352 290310656 254936352 183978192 241988176 293112800 209507200 246092736 194998992 292999680 348288512 348963680 153553616 225388240 168685136 178486368 325455264 235774896 270677600 Creatinine 127071464 41714864 24815598 54899480 43196712 41267120 37757748 41494656 43790344 59820616 36670344 54723664 122286576 175984896 41206568 45744208 43663860 125080392 46800628 38074836 45104468 Daidzein 327240.360522431 9411356.56426598 8995498.50787133 559491.164115532 1999.72072646483 9723847.95399079 5262700.81615589 10640614.9416296 902029.190903219 1007368.56046182 6858523.07568029 3675.0086876105 670847.274807128 1386353.1862421 1548297.4501958 8437620.46875491 4415916.81805361 15797635.2326557 744907.447434364 48029.7757641808 327810.388372632 Deoxycytidine 292084 519084 146106 1378969 639656 511348 117859 316138 562799 700308 700466 226428 735977 734323 451811 583644 560490 683324 459564 295212 1013714 Galactosamine 44214668 6278105 8214464 30978142 40380724 82095304 6394200 58107352 119812712 94034936 54717268 8173135 56567088 52233688 100242056 83539552 90223832 77259856 38699404 23757678 35133380 Glycine 1206552 928095 799247 1163374 943117 880897 862592 937750 921653 1404497 962264 878321 1110699 1031923 1123083 818830 971684 1161004 884388 706424 831109 Guanosine 45627 1454112 473734 1287669 130560 750389 65381 61493 8201159 74762 1645764 54341 51692 41161 2755041 2719874 1443066 1516326 67966 60128 4715482 Hippuric acid 247449 252959 103015 214362 357957 155149 384236 190859 2192915 151935 2411450 25725 347682 594196 412249 1329819 920506 7165074 68666 74155 1139912 Homocarnosine 1097614 1791978 724893 1459687 807189 797319 492733 2667729 708670 2125204 1140624 996791 2171655 2827489 990874 1155126 1076059 1173973 884085 730391 749749 Homocitrulline 270453 183193 220183 323128 347241 402314 292801 350079 571975 237691 556616 216429 113785 147065 320294 338051 393864 435499 131565 98365 414891 Indole-3-acetic acid 2714292 1990825 1483597 1812888 2097722 2036103 4412442 2186519 1514671 1531055 2244664 1382087 2534376 4177969 1364234 1860710 1247276 2662310 2158200 1327336 1940495 Indole-3-lactic acid 10469416 1875029 1087078 5126105 2486554 2181507 2035960 1790527 1573740 1968045 1986611 6102805 5518266 5956956 1082433 2163633 1293054 3080233 4342099 2129674 4089724 Indole-3-methyl acetate 1358098 244471 187227 1725450 5861847 285706 1935243 253493 17091152 4358946 6255446 362077 823725 1056590 10040963 914703 8396545 831653 1070798 498398 4662107 Isoleucine 9498858 35747968 10821260 22754168 23046564 18907178 25797376 25608554 30154032 16013898 21403054 16326350 11542996 7256334 16757461 22934986 14615034 18055122 8683016 9610987 29290238 Kynurenic acid/ Indole-3-glyoxylic acid 459413 265238 158531 291343 247100 311964 406979 404413 341874 180046 343686 179100 397707 687223 138790 383918 363459 1689278 242492 191151 426707 Kynurenine 521778 1051497 330534 804497 1076331 685184 641511 725729 703538 569839 631929 546951 603929 622545 371454 535700 422461 557632 386076 448305 776534 Leucine 22419314 60941048 19787658 41926328 38683968 34661676 47752068 51569024 50253564 25578632 36778216 34342976 25466662 17410250 28577110 37869344 23406176 30847378 17771044 19441514 46897616 Lysine 2643895 5230549 3070775 4651163 4330852 4647394 4650574 5942718 5107511 4150563 4477795 4128961 2864301 2812622 4629783 4933937 4564209 4403970 2985770 3614785 3702657 Methionine 7033541 13522081 5771638 17763080 14389805 21464932 8517878 13204855 15450910 14535865 16776516 7617400 4557248 3853372 10290993 15965426 13379997 13348497 5113876 5397035 11842903 N1-Methyl-2-pyridone-5-carboxamide 63272300 15553052 11993982 7927931 14132948 12181753 12835070 21450532 12044942 9320592 10281801 11149183 107414104 132138712 8578110 9572798 8710420 23414578 20342696 7570751 13270211 N8-Acetylspermidine 616080 235719 200066 281639 226561 116766 188074 389885 150188 204538 242516 429489 407196 439101 171848 182141 163206 1086441 516658 284913 248381 N-Acetylalanine 836870 740960 241527 607524 613556 517051 471227 742709 567156 549046 551509 607777 612485 697226 392203 466184 458879 438730 565644 369709 696700 N-Acetylglucosamine 12067288.7629594 6053833.96389019 3636279.6959622502 1833241.2491177 1140764.36107751 1341241.7474496 8429466.26995469 3614664.67735092 1485200.70452106 1693241.18937348 1065859.49985213 8988021.67495984 7737440.52731065 9117141.97586845 1298738.76778072 1185868.11068615 1555093.37078714 3314957.86996117 5572435.16010975 5690795.38352855 1879602.06356829 N-Acetylglutamine 25174018 1167359 1033655 2784562 1096949 1640934 1519931 2267801 2766484 2265844 2246755 6420222 15753743 17663238 1855493 2949363 5071658 4791581 5952721 3968088 2573297 N-Acetylglycine 5442730 260535 100090 2918951 1154758 215051 312109 183814 259739 2006845 318229 2909665 6296401 6177952 318192 338262 245242 458125 3316551 1648065 2519414 N-Acetylhistidine 41540676 1891072 1856290 2535922 1729821 1753620 3625167 2944774 3262034 1233792 2636105 6024860 34246700 51956208 1174033 2256840 2395345 5735480 10071136 3926898 3066342 N-Acetylornithine 1742360 1813362 1927520 2654119 2904527 3400475 2279360 3571491 6014340 2396479 4523769 1530227 1319384 1418637 2653720 4137164 3791852 3727024 1615387 1179253 3644602 N-Acetylphenylalanine 85728 47369 58104 107098 341940 71620 533259 31636 3308919 92008 5185410 89867 82524 284062 1607343 200796 3781330 3586564 158853 92719 1182232 N-AcetylProline 1061008 123896 144542 358792 81917 107925 76299 64883 101970 152410 401976 80159 1414231 1847429 139375 199812 182945 520293 135050 43786 225249 N-Acetyltryptophan 1287681 1825076 828873 1910328 3859144 1633197 2129259 2144215 4212820 2197463 2924305 1500525 781939 885881 2098338 2620299 2472456 2313540 1601297 1513188 2952930 N-Acetyltyrosine 1056051 176820 140386 82435 299092 122097 285949 159720 262187 77113 226321 307981 1484839 2671920 72722 166838 101166 192130 779708 293240 133754 Nicotinamide N-oxide 630170 298412 107098 398058 644825 2779093 333035 358834 2700722 2675138 1072684 377798 796552 1366388 2096700 2414081 1744236 5206456 169160 85882 1508801 Nicotinic acid 1945791 457954 1745569 88149 27613 13613 2944134 1840865 30745 39224 69960 1012915 737146 1061847 37274 27599 49199 30991 1158313 1418913 24520 N-Isovalerylglycine 1214746 800078 469996 1080640 332557 274884 779347 571178 1187486 593100 1535695 504425 2034668 2457537 331668 311557 442516 2471532 215994 223861 1252236 O-Acetylserine 515509 133161 47485 164971 91434 109011 115160 96473 174068 116301 190206 191999 1305899 2138972 106126 124738 129374 225846 360921 156625 182305 Octanoylcarnitine 150532 336439 62950 1252334 1211635 353192 310834 294294 640396 709033 396397 255325 546635 556212 458092 567770 337553 646955 286987 111272 1169865 Phosphocholine 1041993 1038852 558450 458092 226065 590431 160606 656012 207004 252990 182318 678162 1318351 2582456 222924 391582 452762 766376 1091032 332331 300430 Proline 68507608 110788784 73758296 118393320 102756664 150055232 73804256 126864984 101202768 105739832 148160512 73138200 35624976 35392992 73099576 131070536 106998920 77694384 53064832 45941572 80705216 Propionylcarnitine 3348468 17884246 4931022 11317078 17361480 8285142 16279922 10441052 13979522 9569266 20213730 3515753 3640394 4428751 11105700 14164066 15695696 19917374 5512097 6275748 16905034 Serine 2801562 3070271 1845568 4539196 3979844 5964105 2798552 3367661 4825191 4688675 4643485 2343469 6326466 5155714 4321484 5817053 4064510 4912504 3155119 2499998 2968210 Serotonin 9517706 17172874 9315932 19900344 17417862 17744230 13545681 20034244 25062220 15689460 20093800 14967874 17825010 19871186 14859837 22359026 17333108 19750882 12149342 9564818 20130754 Thiamine 1892725 4398576 4745469 4698576 2295172 4326183 3927911 8529875 5204808 5079106 5266270 2510019 1676591 1467189 9699759 9923231 12167839 10018400 3384503 3007338 6784146 Trimethylamine N-Oxide 5427215 321589 393836 678933 995144 234439 744603 457056 6783374 2726952 2982278 679445 8055903 14043240 3485126 2404365 4900227 33039178 1716201 754574 1365854 Tyrosine 9789139 32563122 13060835 17788052 25891542 24932788 22818322 27308198 26853166 24428384 24023314 12947635 7764338 7974862 16524160 26636248 18941128 21029670 14125641 12033589 18300852 Vanillyl alcohol 1400903 937977 105781 763532 1351215 158078 525795 146141 1314141 156496 839615 425262 234586 1456187 381554 794341 869767 155185 905994 136348 215458 Xanthosine 254035 3636159 2935301 2311008 2485669 3203952 860381 4700950 9673216 718647 1734627 571740 44611 89430 7779895 6032839 7177155 4198062 454956 447984 2819995 1-Methyladenine 1710043.20784491 409671.656319386 397240.202492635 33251.120278990304 2602.18732471169 37799.0065320555 1357893.86875203 814325.687482985 1681.55356200004 3076.39072271506 21384.1992984391 892808.350220299 1345692.54489156 2033229.48214437 2415.97560516119 12260.2188225106 2292.19584046093 51853.217314596 926250.203160797 795198.551602892 8119.02829797773 2-Amino-4-methylpyrimidine 47987882.0822718 21247782.8894245 12207466.1082756 22396920.7820003 19633892.964463 26131388.5674122 14550903.4314427 17659996.2001998 24302960.7945011 17332883.0409841 23510608.7715455 26806560.8429688 40278741.091392 43870987.0894358 15567701.6446787 19554320.5751734 15011244.5972369 16253579.7542184 22787687.3264006 17378896.7155571 15269815.1651737 4-Amino-3-hydroxybenzoic acid_1 32971440.8279846 6804813.99286635 4930818.84347937 4392944.76511236 6043453.48783924 4721016.8679909 6881076.47897289 8433873.5349505 5903545.50476794 3722349.08604954 4247156.39234837 5232660.48811529 41336133.0768641 49264911.9736104 4228134.5031259 4537790.94483078 3665866.86621129 8692585.22081452 11938892.565116 3280707.3777481 6385335.30973347 4-Amino-3-hydroxybenzoic acid_2 19026600.1140263 202049.729918445 274911.594265624 71008.6069720379 40941.2280440093 90885.2888336554 4580638.7014464 1057392.18023473 57197.4323178198 94368.3273272182 95960.7682434575 1953432.30100987 7378750.61527633 6918726.72942453 64880.4720493376 56163.2710624083 106415.600924487 301227.405217069 3806092.36525187 1090874.31278305 102015.574831585 4-Indolecarbaldehyde 1291137.64283048 4397018.83551875 1644249.50399427 3196195.01667901 3586933.42262651 3799314.82358861 3199649.60161671 4058096.95555551 3331480.10726284 3490711.18105267 3805273.13386646 1713247.23094472 780796.030513115 1012932.10168347 2536234.38596824 4121676.52877355 2608204.1547091 3348774.62895512 1502254.75283342 1558315.57003854 3601387.3341761 6-Methoxyquinoline 78572963.4584179 172783880.590066 99254827.9801607 184356620.256734 164077631.543893 179154584.160162 134712553.273252 186792481.017998 204845747.860663 145984610.82533 185443014.361005 145934235.468683 131515951.316495 136503181.647952 148823113.442377 190691276.785084 173732989.671404 181911598.925821 122165035.850318 106328190.821358 187083471.83929 Acetyl-β-methylcholine 21203467.0579948 22458176.0928798 18286914.5474 31318555.5714593 41809819.2231387 23365216.9654019 36485122.3282854 32891164.8291196 28161357.3649527 22387420.3616766 35661139.2675762 30695327.8910931 23852370.1549732 29132891.0256091 22682737.2487025 32704625.7904642 38912284.3770348 42215525.7702469 34802382.3910263 22282091.5207021 53234986.7535854 Acipimox 453079.898257633 179028.785591143 72351.7708109756 114543.292943327 137552.132717759 101468.398432103 186662.731574588 136444.861434922 152256.998797126 165089.225824906 146933.476012794 267510.126051484 609685.516306704 758045.535572073 147587.492058818 144003.599702807 140143.832696037 327174.153854267 254397.037981649 169544.953043259 178922.689963646 Butorphanol 17338160.3918228 169306.241182047 152712.068813848 1369.4402288177 3388.5588130146198 236.077228166004 1303141.43708843 287628.525472888 1490.35157730016 1235.25657367361 2783.65781889483 7868752.66248298 10539310.4096805 20699052.5884252 2792.67619933005 371.967712960234 472.985604922645 253.490344418464 40319679.8574117 452431.802129473 230.802433276547 Clomazone_1 2172493.01504346 2875431.45203699 2420032.5256045 3922733.67122021 4221597.1309891 12588689.2923743 2507400.90438255 2835068.5847833 5264831.12172639 8763147.31853881 4772324.98101 3306217.56092812 21828577.910477 21665242.2379658 3588120.75376926 3315547.86107893 4989838.48009017 5903899.72086159 2893379.99185516 2675594.20839387 3731489.92363661 Clomazone_2 13719845.8187029 32889109.6120306 23453509.8193951 16910331.0236045 28387409.3133745 73525831.8344478 25888226.8934236 35297392.5352572 47738620.1739496 88663945.1877083 40068582.4794733 26973391.239902 171597625.231846 139181902.787035 32303064.9055828 27766493.680621 40101495.6850644 48112576.8442297 20364932.3005883 37506362.7435268 26852021.1868958 Corticosterone 33307313.0739236 28491062.6248084 14942768.2278602 42118647.6629146 11314701.5252401 21183243.6052347 31963673.5637867 28856664.453242 16387536.3376905 24510789.6837217 30937788.6381771 33650298.1520742 21779161.2474941 32146430.5948307 6243882.92338631 17861373.6002777 8703328.94443708 19852384.8306177 25399048.0019447 26908287.4959948 50937149.1846174 Deschloroketamine 2677964.43611176 1239954.38003068 696679.789035469 2963625.30227044 2222948.4572588 3037021.27132122 1240600.61156612 2415371.23037747 3026902.38426458 2233927.09237136 1157665.81752412 2487813.63213005 768678.825882635 2672089.53342087 1876470.75367374 1435128.86963241 1547812.62898627 1324960.93928052 2115932.34740518 3083938.03011216 1850945.66318833 Desoxycortone 562709.86321171 1101190.22349617 336359.953244681 853140.330080423 389496.76530578 3070.93677546425 1835351.15678524 726730.8157709 90713.1115617912 487180.319600373 347316.618915091 2280288.33884486 1173405.17105015 2367697.37592519 79373.3508241924 99203.0931405856 768.121559913248 189472.641143594 2054286.12573301 2430897.94783212 1442128.32589847 DL-Carnitine 134815437.654482 284019776.63558 191648595.032241 151717908.818201 211988818.26148 300651234.805673 368349171.180485 346635771.097953 307308170.64203 273622296.603421 311769697.379157 107692780.312264 119206309.550689 179860382.725746 358019901.117166 342781943.62103 462870610.645119 479160324.725873 157902054.163263 162417922.398165 148840895.292005 Ecgonine 765466.404269539 527788.025215158 268206.83876267 770760.112050019 1056496.91945992 568497.304075481 746577.252141707 496977.469680508 655888.678010955 653413.993182357 473072.170310279 563253.732304408 495931.690750066 675230.290593293 382178.611145616 416465.021275178 494054.534916141 507184.490907365 594726.121504575 469269.791422112 830606.278908674 Esketamine 21645748376.3188 15212974004.2686 9554463907.81299 25141099691.9974 19500354622.2262 24201594565.8779 14464215838.4371 20258774929.053 21421003862.6814 18627344950.3755 12995676764.5322 19956827768.4965 9213920652.89142 18697308733.6619 16186119082.5442 15363348960.0299 15858057645.2632 14571866118.5126 17749309733.8756 19084378682.3244 18650956786.7313 N3,N4-Dimethyl-L-arginine 4284043.63992895 6508703.19023262 3241946.35472102 4746027.37203707 6522220.16361204 4847614.72017277 4718274.6585425 7257959.37069567 5706963.23319568 5950351.6448045 5637224.34598271 5340894.83250318 3823882.61690993 3491150.47606664 5648211.46975342 6667394.38461663 5951965.61538884 10067896.5292238 4274409.3965723 3964688.72501534 5679694.22881854 N6,N6,N6-Trimethyl-L-lysine 6856402.67863097 2335792.64301165 1732449.40167768 2791572.29413624 1538075.88518217 2034260.93114556 1977525.38949537 2856428.8624794 1112691.10123888 1897316.82021446 1756140.27784878 5581658.05881647 5790530.0802918 8640815.82041612 1278153.68011726 2007481.20698811 1796963.13265345 6467919.61367832 3292784.61928259 1878072.62676525 1926050.5208734 N-Acetylhistamine 940365.034102652 122875.800277162 110567.453703 112865.948654085 35631.0605837254 28239.4797842165 164509.690810582 131968.264647815 15453.5178995153 43865.2718590202 35599.5210404186 256736.735702745 696125.074251667 1228022.85763971 42461.5571443754 31125.9661969608 29044.4020792079 74492.2911928979 180263.03284019 124871.356687217 47340.9041343438 N-Methylhydantoin 3790339.98451224 7960241.06145952 3934820.0682257 3510044.45261936 2907278.9304883 1975042.9022911 4293360.72197022 6975987.31767074 2882937.29470946 2277310.273532 4413332.99780232 2347402.43945001 2193144.50055065 2225581.10640967 1858254.57373402 2421524.01803291 2039136.40583701 2974306.56249975 2344738.1294098 2199993.6229385 5581840.24466182 Norketamine 448171789.650345 745653536.023093 662467338.872756 530634249.210975 566605540.847941 956132899.334816 603230177.263826 818314541.137318 667339715.983708 784058565.713161 888056214.96664 652873211.972399 1569558438.83004 1279477410.85247 840829135.984496 555581995.477721 779711726.464393 812006052.048003 778982539.481421 849674450.214873 641316703.739949 Prolylleucine 6445382.13910185 1782401.45976432 734020.180427057 1882545.00924687 1539481.30098371 2191547.36867302 1429609.11592759 2550482.13531048 2199881.61449677 3933307.51246471 1403935.68681249 4184395.50405887 8434627.38394322 13224142.6641514 2373723.52867829 3563070.78631801 3042836.11546565 10693195.5062823 3473684.15591915 2097163.48282196 1870938.49487875 Xylazine 3793464117.7194 1651660552.39605 905397065.763956 3705409932.188 2909038706.01991 3328099863.37785 1641147428.05012 3250936473.25101 4265750099.68905 2922695072.79126 1431516630.71823 3444114439.26596 1186004829.62906 3050428128.51267 2140424817.86823 1950480579.07623 2196044816.24241 2087587356.44869 2298940147.28714 3599487063.53009 2659023715.99873 δ-Valerolactam 8499546.00830214 516909.215316882 597747.715146051 1036654.12159687 917879.564222083 156811.97861821 955055.587871439 722414.404597763 228975.569473832 389398.131336863 344129.957719979 1692051.96821173 6275243.01875908 5592598.38579322 265521.980139049 354452.113659821 232521.105274057 307545.793283116 4428773.27626586 1385029.78025866 806742.806668978 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Neutral_masses Retention_time 1-Methyladenosine 281.11219 4.542 3'-Adenosine monophosphate (3'-AMP) 347.06285 3.86 5-Aminolevulinic acid 131.05821 1.213 7-Methylguanine 165.06506 4.79 Acetyl-L-carnitine 203.11534 2.465 Allantoin 158.04397 1.366 Betaine 117.078979 1.3 Choline 103.09964 1.277 Cytidine 243.08546 3.351 Glutamic acid 147.05312 1.218 Histidine 155.06938 1.145 Indole-3-carboxyaldehyde 145.052764 7.1 Inosine 268.08071 5.06 Methionine sulfoxide 165.04588 1.309 N2-Acetyllysine 188.116092 1.73 N-Acetylarginine 216.12219 2.799 N-Acetylglutamic acid 189.06372 3.643 N-Acetylneuraminic acid 309.10601 1.282 Nicotine amide 122.048013 4.73 Pantothenic acid 219.110673 5.79 Pipecolinic acid 129.078979 2.17 Pyroglutamic acid 129.042593 2.63 Taurine 125.014664 1.14 Threonine 119.058243 1.2 Trigonelline 137.047679 1.51 Tryptophan 204.089878 6.16 Urocanic acid 138.042927 3.34 Valine 117.078979 1.83 2-Aminoadipic acid 161.068808 1.47 2-Methylbutyroylcarnitine 245.162708 6.27 2-Picolinic acid 123.032028 2.25 3-Hydroxy-2-methyl-4-pyrone 126.031694 6.31 3-Hydroxyhippuric acid 195.053158 5.8 3-Methylhistidine 169.085127 1.22 3-Ureidopropionic acid 132.053492 2.09 4,8-Dihydroxyquinoline-2-carboxylic acid 205.037508 6.12 4-Guanidinobutyric acid 145.085127 2.83 4-pyridoxic acid 183.053158 5.19 5,6-Dihydrothymine 128.058578 4.57 5-Hydroxyindole-3-acetic acid 191.058243 6.3 Adenosine 267.096754 5.39 Alanine 89.047679 1.16 Allopurinol 136.038511 5.06 Butyrylcarnitine 231.14695 5.618 Carnitine 161.105193 1.4 Creatine 131.069477 1.55 Creatinine 113.058912 1.54 Daidzein 254.05794 7.38 Deoxycytidine 227.090606 4.39 Galactosamine 179.079373 1.23 Glycine 75.032028 1.13 Guanosine 283.091669 5.12 Hippuric acid 179.058243 6.45 Homocarnosine 240.12224 1.31 Homocitrulline 189.111341 1.55 Indole-3-acetic acid 175.063329 7.14 Indole-3-lactic acid 205.073893 6.95 Indole-3-methyl acetate 189.078979 7.35 Isoleucine 131.094629 3.84 Kynurenic acid/ Indole-3-glyoxylic acid 189.042593 6.22 Kynurenine 208.084792 5.33 Leucine 131.094629 4.2 Lysine 146.105528 1.08 Methionine 149.051049 2.34 N1-Methyl-2-pyridone-5-carboxamide 152.058578 5.06 N8-Acetylspermidine 187.168462 1.55 N-Acetylalanine 131.058243 4.3 N-Acetylglucosamine 221.08991 1.472 N-Acetylglutamine 188.079707 2.07 N-Acetylglycine 117.042593 1.95 N-Acetylhistidine 197.080041 1.77 N-Acetylornithine 174.100442 1.66 N-Acetylphenylalanine 207.089543 7 N-AcetylProline 157.073893 5.59 N-Acetyltryptophan 246.100442 6.92 N-Acetyltyrosine 223.084458 6.15 Nicotinamide N-oxide 138.042927 2.94 Nicotinic acid 123.032028 2.82 N-Isovalerylglycine 159.089543 6.31 O-Acetylserine 147.053158 1.72 Octanoylcarnitine 287.209659 7.41 Phosphocholine 183.066045 1.15 Proline 115.063329 1.47 Propionylcarnitine 217.131408 4.79 Serine 105.042593 1.14 Serotonin 176.094963 5.26 Thiamine 264.104482 1.87 Trimethylamine N-Oxide 75.068414 1.45 Tyrosine 181.073893 4.41 Vanillyl alcohol 154.062994 6.22 Xanthosine 284.075684 5.34 1-Methyladenine 149.07013 2.634 2-Amino-4-methylpyrimidine 109.06399 1.146 4-Amino-3-hydroxybenzoic acid_1 153.04255 4.941 4-Amino-3-hydroxybenzoic acid_2 153.04258 5.665 4-Indolecarbaldehyde 145.05272 6.154 6-Methoxyquinoline 159.06827 5.258 Acetyl-β-methylcholine 159.12585 2.16 Acipimox 154.03785 2.648 Butorphanol 327.21984 7.028 Clomazone_1 239.07118 6.594 Clomazone_2 239.07116 5.802 Corticosterone 346.21443 7.827 Deschloroketamine 203.13099 6.534 Desoxycortone 330.21969 8.047 DL-Carnitine 161.1048 1.4 Ecgonine 185.10515 2.292 Esketamine 237.09178 6.666 N3,N4-Dimethyl-L-arginine 202.14291 1.757 N6,N6,N6-Trimethyl-L-lysine 188.15248 1.142 N-Acetylhistamine 153.09021 2.669 N-Methylhydantoin 114.04291 2.088 Norketamine 223.07626 6.703 Prolylleucine 228.14734 2.75 Xylazine 220.10325 6.694 δ-Valerolactam 99.06838 4.109 METABOLITES_END #END