#METABOLOMICS WORKBENCH Lxu_20240904_084138 DATATRACK_ID:5163 STUDY_ID:ST003458 ANALYSIS_ID:AN005681 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 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 ST003458_AN005681_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-Picolinic acid 1829916 732415 1314706 348200 346615 627113 2294750 700996 1888442 798776 988441 384007 1988382 1245313 583612 753201 400041 1059566 556134 772749 1172676 691175 3-Hydroxyhippuric acid 187336.115648347 189830.248128141 902003.532840597 47269.6044450239 245041.397972623 306268.387107884 1055230.48089038 240274.74271278 214735.299494706 432935.742635571 1536655.38392148 2673634.1978635 679878.10343785 240226.606090667 324322.788591549 716464.151692443 1474885.59575038 628757.205851973 1415635.35579131 1535435.63873915 119968.632930142 112602.851472545 3-Methylhistidine 20702206 38031272 32169882 46876212 34688712 60964064 35483292 41533036 41634548 33401784 40604312 62916144 49487016 45045224 10695342 8348566 37529236 32096062 32196122 30363918 22637000 51431200 3-Ureidopropionic acid 984701.550479462 476935.473093928 440492.679075782 485606.501137336 820116.090812261 621047.045697246 412343.632029687 1159431.07918447 580903.769423363 268060.363441161 955596.097566301 489129.581775648 427329.242795571 408135.896749714 289143.155127709 389230.048534665 924280.438420294 931926.180574535 1611819.55777153 965400.746375342 297852.564674413 294182.354004666 4-Guanidinobutyric acid 1183406 1048698 3150431 195780 606789 2192119 3970884 521365 933528 1443105 2240753 943655 2520711 768020 984654 2828178 1533574 2862698 1134885 11365028 882923 708381 7-Methylguanine 11419969 1270619 1436706 1091612 1462165 1155399 1613744 2138426 1368329 887294 2304774 2479964 1454327 11764949 5026703 8128946 1671303 1586415 1752794 5234316 3204768 1567784 Acetylcarnitine 74914451.2618981 208824697.866208 252310328.582037 137714145.071418 182723620.858141 252951134.454715 288266491.172711 300545561.620949 259870485.376511 321907335.672783 376444472.060195 202488857.837039 391647900.765083 104992003.739203 98508792.8260431 92175219.546387 412758772.994995 412454206.04541 441310588.218884 506421119.097288 127263434.381335 211539879.293354 Adenine 8226184 7387269 5360272 6950580 8414407 16017147 9898481 16532318 8198711 5289465 16929976 14091974 11591042 8641509 6530222 7994434 15698801 15733899 15684382 13133171 7872577 7875457 Adenosine 38765100 25339272 23560086 21291714 34197844 32526298 55506920 71938080 31334590 39572792 61489592 49423276 43830148 32474604 35549252 49702240 62860936 56835836 66572032 79833272 31195096 37186820 Allopurinol 126192811.697824 71815500.8609447 69470063.6275063 107536276.074927 79707398.0512938 99073043.378974 99652330.3634167 103557201.469031 80728087.7345859 84297216.0003135 107980685.597362 96967786.0914864 87310386.4215021 130503529.748938 177925999.28268301 200942715.032064 124706390.528509 117955690.891743 129593383.081773 130396806.82733 149894516.784949 128633527.268522 AMP 1110818.45911739 1150195.33205545 1842394.20732194 684149.344984827 1107815.43798931 1240750.90827031 2232083.68193973 1289197.77377578 2245059.35911985 489734.955624495 678829.952424783 1052430.12407168 965559.314149955 1015924.47669065 787130.889985377 1079810.67835777 1276812.37393411 1203178.14147749 828100.137694816 1153882.73920257 1792561.12499623 1416380.86632523 Betaine 323208256 370387744 380185248 205234192 324184992 355829408 354669536 218255824 346016960 272869856 365861952 205007008 284660992 203173968 246263920 287294976 245881680 283502304 207146096 235971536 274332768 177726976 Carnitine 726771721.885986 1081205753.37915 1102306956.60418 796976454.725405 1252316722.66052 1270400606.93061 1426605809.16371 1440459414.52324 1270526854.49893 692993262.758609 1318842709.87141 1536628022.88225 1487787912.46082 818935591.862719 712204871.614223 797097008.719796 1272318262.35865 1170551558.3185 1327940183.61775 1235578984.09732 1001769542.53411 1156160861.20093 Choline 2121484104.01738 2727754914.86449 2638164198.6007 2484823678.36459 2552328894.96726 2816057068.64107 2662133177.32851 2966212056.0508 2611227510.58841 2171554534.46456 2527582302.01395 2358087958.79892 2595839573.56104 2730080585.61929 1757318009.271 2272368382.73876 2664783737.99989 2723527119.56164 2681670581.77038 2389007906.28661 2504939389.72323 2473525642.85359 CMP 3448584.90728009 2681259.29391358 3687983.1918877 737248.025064863 1222636.64382095 1315236.31407312 4860705.90388421 2668733.02005517 4244368.38165001 2509217.55073649 1724837.19960955 1778783.07890371 1693776.72794491 2728014.2686497 2260430.79974732 2992251.87508206 1916638.06900748 1871845.73857587 2785067.10677614 1830051.09248088 3407959.53734974 3968270.78167848 Creatine 407198944 279866624 294598944 274290112 302230432 200837712 360740160 383866624 373461024 247604160 238047440 252656016 261196992 429735456 323133728 390018912 224939088 252798784 235404176 247298064 418790880 420637312 Cystine 7070136 6594572 10284136 3147729 5618418 7869860 11009452 8102052 9976850 7837174 14834080 7653980 9088522 6579762 4159948 2837573 15319649 12631936 16125745 13221910 8916340 15231907 Cytidine 3461511.51105778 1132231.69403113 1917915.78815126 274245.052091561 307004.666218604 444648.790784923 3580579.55712396 1657769.67148047 2196995.03085252 2541436.43668977 1003800.04805725 1024247.57879155 826489.470242831 1797605.13754843 1037399.74351986 1948328.35117941 880289.732329173 899313.736200127 1129409.59156874 1017283.78617171 1781824.11814118 2406755.45426745 Guanidoacetic acid 11113688 7444107 10838850 3794782 13488849 11178246 14061306 13176693 9472725 5307859 15107269 12494132 12513915 5983178 7888055 12118779 12586362 13669872 13364265 14811299 8320946 8388228 Guanosine monophosphate (GMP) 248087.716754904 251167.966256916 244366.943423849 141535.847814512 134015.271957884 174834.446060208 380780.13689267 304679.328295955 332538.150620565 146081.03083726 174478.06020449 173137.94907349 204246.192813868 258487.612295584 199062.904422771 345956.385850542 220054.473800953 277878.442307363 211769.449978124 236120.94644047 277105.639601329 262676.129116694 Histidine 266502535.864318 177471785.342303 231003641.884946 133845222.506717 139108306.759401 157171968.317112 244949100.369996 154418781.404844 260971842.264253 128293296.519579 159286628.847106 159959294.059186 143482781.166583 237330748.309338 373170851.193012 389066003.429199 145762290.622286 159359921.514178 144224309.498525 143030657.901282 456272335.81596 284273654.725518 Hypoxanthine 285212256 353152352 325259776 348856960 367869440 392824672 393405248 426052192 347344416 268003680 372820224 362188800 357956480 344682112 267862608 307376256 390109632 389105216 366742592 374701728 285080512 323892256 Inosine 36834780 19624658 20100344 29956880 21017998 27555628 29656670 29579774 24990580 22393766 33579292 26789798 26407792 38910760 56455648 62244888 36818960 34246064 38194416 38387020 46520512 41712636 Isoleucine 60663492 51365256 86242336 25830948 33492830 32966474 91256392 43913968 107714568 25955212 37063340 40872360 36615328 50465272 41929104 49842084 34911436 38473720 33023620 33284152 84762520 69175192 Leucine 202411856 159226320 245449440 96489480 126592872 127032904 262768672 157433664 310116384 87094832 155163088 150422768 131544616 190714496 142003376 163899808 120014408 133855032 117382280 113309344 262616128 211039584 N1-Methyl-Adenosine 106096665.969942 14965946.8325304 11752558.6183236 7002015.21606268 16594080.0822363 11693371.2493949 15292305.1429269 17605675.1865378 14894345.18179 5341573.18096342 11148947.9497887 10803942.4666927 15382753.2286589 37726056.8139273 74985161.3308096 141425332.72012 11147781.3143613 12263350.9230203 10007354.7096196 12985248.8058626 18043948.8074832 9219867.65502123 N2-Acetyllysine 2286438 552416 797704 505463 1250422 1936503 1519519 1528642 709286 605803 1925289 1091644 1683524 1166601 1190969 1922725 1614674 1485798 1352481 1966151 926092 490909 N-Acetylalanine 1380406 1157794 1921126 744557 838957 786345 1728083 783695 1876584 897294 915455 885010 971473 1070518 912026 985223 860304 983334 991589 848852 2147835 1698112 N-Acetylhistidine 8970788 157638 352985 358562 503224 342988 441839 630069 375560 2073.3157563991867 953383 131082 374751 3131572 1911890 4537137 237691 335881 410658 882684 1228476 456213 N-acetylmannosamine 11943309.7676897 9699611.77701702 8376680.37852405 6043954.59319851 7616185.84345305 8393981.56053008 8802151.76029309 9614965.37030083 8581745.56538953 8111234.89913366 8549355.39913889 9443521.67702557 8270581.88621426 11509687.581091 8224818.04921262 8836288.21371897 9280150.71086073 10131787.8095709 9269514.68963746 10351167.1945985 9423562.60388006 11159208.3026822 Nicotinamide N-oxide 207274.499160369 162602.007593119 162029.232428344 250041.391180841 214001.271571401 1078099.84392649 229883.319705673 519524.441806092 211133.942413365 154988.464053605 1669136.46721932 1074036.63426906 549568.998443742 347014.231515885 131177.337564871 282886.173726264 824114.719248844 1070114.01449624 703346.087504117 1553030.41138389 603.3748004914682 2715.8011304432343 Phenylalanine 267689568 226715232 326404640 142859856 188362080 194757776 329564352 225553520 414429056 118932080 236633616 218690976 182743808 281054976 187525760 220527536 167189088 194152576 163436048 157526112 358149696 275981952 Phosphocholine 80855096 29976556 28158088 23579714 20713480 22097120 39333188 27373446 47554852 27675760 29590318 35457576 27005144 69270152 237035552 231061088 35069008 34697032 37557832 36697180 247646704 102857088 Proline 396855104 399723040 488949312 278348864 294327872 313082208 521076032 342722400 546012608 259804032 290811936 320100704 300178816 391471040 347571584 356359488 292379520 315504128 295723360 286567104 481976480 454140512 Propionylcarnitine 3273774.48181496 3437367.41696478 6253301.15985048 4458736.07337695 5834507.35020422 3249114.0932194 3807149.84852985 8420791.55869851 5488907.49294697 6005937.79295418 8032405.87037987 3115056.99851479 4407931.49462928 5172183.3834696 4066508.02939623 2827221.42959293 6365991.42971177 2889388.83199681 5405269.42156602 6835610.48027022 6565464.48047804 9438192.02123342 Spermine 114469082.187242 191403139.224766 183492145.947382 74950544.3639202 103430701.58766 92200718.9062157 240756790.117806 141022347.739898 212547938.094841 167806315.49748 89876165.1980384 202942623.083858 139427936.241542 145365134.342904 167456987.559266 185931063.349462 137697684.246293 167651023.02865 134191362.268271 180119188.330146 204110218.289956 186593866.464067 Tryptophan 45022068.5023275 31719103.1175359 49948453.4587523 17569835.8840942 24560388.6095199 27342943.8724867 49461118.4558452 35118787.9583317 62712849.7438482 18626837.4058162 39180872.8544313 34629009.4181456 26053506.1992208 47568789.4055363 25788816.8670206 34237471.6098001 22369508.605383 31289670.3276424 24221681.4392509 22514209.6780179 57184551.1492301 41389640.8146071 Valine 105913093.355432 83988455.4579572 135636386.753724 47034239.6009115 57890965.9059925 69847202.5788403 137764225.716385 76873785.2129812 155643275.553841 47984196.8238884 67187067.0287331 63168960.0620673 59471038.4531803 72617923.2426728 100539893.343474 136264871.678929 63381220.0888022 64341436.5719279 76599268.305807 55988662.744727 141024795.714405 107579420.483422 3-Aminoisobutanoic acid 1259151 892061 824488 953268 751452 953777 1032612 1281945 1592523 335728 594299 1412775 912076 1553800 788851 943298 473514 616696 609682 637078 1203453 541171 4-Hydroxyproline 1043649 1467835 1406211 1031467 1148803 1225508 1615478 1572916 1384536 944832 1281804 1610243 1408279 999572 882870 1040066 1385438 1534993 1255944 1375828 828627 1175243 5-Hydroxylysine 202633 825030 781428 123038 515870 434351 963661 790994 566825 716589 786644 490447 658782 193847 96890 114133 643915 690012 853420 723253 148342 314519 5-Methoxytryptamine 620810 371755 598076 227038 327410 365395 810234 454458 794112 261576 481236 485987 411822 677620 446083 476462 366442 523810 382946 376949 833973 539055 5-Methyltryptophan 2920893 7679411 11738738 5433858 7251306 8214736 4163848 3720858 9719566 1431766 4650217 12444159 10110035 11553740 6871633 5777464 4034902 8556731 2219740 2403064 13223634 10355125 Acadesine 3773869.78857717 1421833.29857263 1738889.57057113 750019.474726268 740762.806077639 779104.358555957 1711290.48406768 1278314.45766286 1746779.1593503 1052706.08509523 1348690.12250332 1422487.10913258 1014581.52736483 2354258.47280101 1304374.4862366 1632756.15958789 1263092.55230695 1094763.09926359 1228593.21813244 1037992.17458487 1821326.72624638 2495854.00570911 Acetylcarnosine 566933 102696 242571 55603 60884 71634 242253 98973 290374 62841 112070 150664 100315 358193 239968 330354 131667 140678 132110 229962 387919 225336 Alanine 27461990.4770815 27953460.2277979 33594542.6344931 25436207.3962324 28105804.752733 36323072.0430473 39737713.8179057 30200741.6709269 40571507.6281816 16986305.6077815 30264626.334642 28813455.1567409 26902482.8031705 28308360.2835248 18721561.3462403 23287592.8564049 27220738.1331926 31950593.4200085 25951162.2569958 24163453.8391964 31956496.8229414 30443698.1519516 Anserine/ Homocarnosine 537041 632345 484339 509244 765534 493578 352603 1065127 577764 1121001 970631 1196624 1213374 532542 435667 407987 1350950 1508228 3512471 2459778 1543717 1315355 Argininosuccinic acid 3429877 1473570 1599172 1013457 1655232 1851442 2451133 3877813 2293670 911800 3774587 2495493 1802452 3113319 3006778 3945855 2764064 2823137 2920224 3477471 3699962 3214302 Asparagine 5686173 4248429 8092195 4165036 3929925 3487370 5262928 4589233 6511469 4996404 5172788 4609036 4516285 6652349 5414528 4720523 4840087 4802493 4272363 4820949 9221776 9937740 Aspartic acid 8913132.64454232 6909064.23287883 12849296.262693 6639402.40108264 6378650.4647594 5924371.85149872 8793944.53755789 7458902.64648639 11071326.3454248 7762278.12482309 7838111.18906596 7912587.00937268 7596183.05069739 10497529.5351716 8343929.89188425 7773133.45933541 7758340.76778236 7944644.43873505 7206213.48269985 7637832.40392032 15728546.6593003 16105108.4074566 Butyrylcarnitine 1774135 5177670 3702398 2895357 5200386 4263848 5159578 7443794 7061748 2781048 10932648 8029487 8979838 2017375 1067778 1271686 8294145 5356425 5935215 7662066 3837754 4571075 Carnosine 5297826 4393321 8800971 1883508 2988567 3040984 4971082 2231894 8761875 1634881 3333184 4744791 4138015 6586099 6048983 3960596 3267815 3659928 3116899 2982487 9116047 9360733 Deoxycytidine 591659 412072 350544 157731 248147 303597 598795 317974 762116 483486 696226 448810 262469 592454 213292 664110 273957 399563 328291 415292 1156109 206893 Glucosamine/ Galactosamine 4801624 1191741 1327206 2098497 2148927 2639384 1527466 3695448 2194952 535932 5656808 4856214 2401522 2680281 3667267 6749825 4870441 3222973 4868337 2908075 3707757 2063291 Glutamic acid/ N-Methylaspartic acid 71559656 51055200 63313196 37488624 42477252 56229976 76254368 64604668 70088232 39913852 70869160 58675376 55602308 58850436 48786304 58803348 77569488 66459916 74177368 65219144 71626224 76357136 Glutamine 18716672 15029393 25823804 11186957 12761008 14045311 20558022 14172584 25959348 12554968 18531704 15249360 13896046 17692458 12237909 10974426 13351655 14920457 17353750 10767642 19874886 26675546 Glycine 4683455 6159091 7305091 4517417 4924399 6493214 8458968 6740270 7088255 4326321 6736956 6335664 6007677 5903713 5020450 5469258 7522593 6402740 6503273 6642390 6728713 7742886 Guanosine 2960971.51372226 6567100.43079487 4729310.61692814 1953261.65761576 4141752.83892387 3490212.80173597 5849720.83754252 4318041.73069583 4880967.7713091 3246930.33256034 3023905.06459891 5751451.97398889 4980957.90278699 4069335.67011248 3995220.12794679 4485769.54035566 4485624.14207667 4877251.06032922 4265345.96044386 4618455.00216391 4152402.71087021 4201672.01076786 Homoarginine 5850321 5953719 18770158 3617531 4810268 5911634 5360921 2139669 12451018 1748778 3595397 7351557 6211421 8127407 4194100 3818821 1642899 4725027 1228401 1167375 14545723 6918710 Indole-3-carboxyaldehyde 1605947 866961 759909 991895 1011980 1403633 1383289 2261431 1565953 399125 1311615 825933 997545 1167456 1039303 1623132 1209202 1224217 989065 1149304 1284801 422870 Indole-3-lactic acid 468786 2024.157070315153 986.1425471121782 22917 62898 3830.5359926798883 3329.3395984477716 185443 3973.4967053174923 979.6406782988845 324265 3313.925530038821 266180 42003 279590 541810 27114 2048.2608211570214 167007 475406 46217 972.3840221296118 Isovalerylcarnitine/ 2-Methylbutyroylcarnitine 4679002 10311031 8205650 6147261 9142756 8931316 8373081 13915745 11327621 5364810 14715671 9126277 12807052 4319966 2136870 2911255 10848356 11794022 11311189 12330915 6772071 5820537 Leucylalanine 81391672 20756608 57201672 8901655 11887746 15722283 65485244 23069470 96213304 13966937 30719254 22757912 17392244 46505752 34426852 39299796 14981545 19481120 18540136 16229606 83971072 48651780 Lysine 29014836 25954712 43347164 11106462 14248023 15038509 52926196 22397092 51453008 16468337 17839704 21811798 18088894 26717478 23355920 22306484 17032632 18105572 17990474 16173383 49344416 32260452 Methionine 62738800 54618348 85923472 31584788 38168916 42316540 82643528 46483708 98769200 27186800 47133248 49587080 44224120 60879400 46325708 52791660 39226836 43770924 38020316 35611744 88636568 75359160 N1-Methyl-2-pyridone-5-carboxamide 6333788 1576711 1934680 965663 1729793 1704955 1416807 2417586 1287492 1692570 3283241 893770 1388862 1719530 3371436 9383676 1113977 1465607 1256146 2209508 1770616 625278 N8-Acetylspermidine 25103668 949701 3215038 1537480 457015 424937 1582878 926856 2743625 918645 944889 610000 745362 4021905 5530265 7383208 333451 316200 319790 344195 6964192 1608733 N-Acetylglutamine 2358241 99448 176629 221737 288733 563689 267900 391677 216101 179834 920186 526202 396773 722340 353299 772449 913030 880149 1549432 961865 829782 439543 N-Acetylornithine 1249014 1274569 1855293 613495 780814 3652610 3417099 1828177 1091599 1354451 3385351 1129447 1979209 905144 663414 870733 2187109 2371743 2596301 2636969 1215591 698221 Nicotinamide riboside 1706149 568872 754842 464297 644821 762736 854852 883133 908709 553415 1158537 912982 771141 1436559 925041 1320692 781520 877225 842523 939246 1157438 846035 Nicotine amide 595503232 584455168 556319808 546327232 620339200 668414528 699340800 720236032 606596480 420395968 644857472 644297600 598733440 567241216 519824096 617942912 704109184 681821184 646606080 667002304 597831936 580380032 Nicotinic acid 3576400 488806 1935739 92278 99374 190173 1000173 122117 2484420 359608 140912 115311 244201 1458327 322124 590071 95059 167920 94750 146491 1001449 865002 O-Acetylserine 639121 425862 844610 251393 541006 440951 569429 369236 855690 254246 681427 557785 448675 767874 315714 429599 342112 524001 335264 356388 955306 737464 Pipecolinic acid 1413042 570578 1002433 944143 817450 823296 1029990 1839406 909841 636334 1821199 1006321 1124443 1668830 912463 1254816 1478532 1697454 1560624 1434442 1760048 1119242 Purine 322118 788805 540425 401521 636033 572781 733413 700608 508149 288153 469778 671668 559421 516476 307611 459636 312504 458593 388785 326844 358097 318691 Pyridoxamine 4732675 3996213 5035272 3960712 5618692 6305180 5706686 7691677 6407035 3747617 7271190 5242971 6088600 4180015 2547689 2896678 8671914 7349730 7639138 6818571 3644313 5890362 Riboflavin 11778931.2021163 8921600.47217769 7499735.93072047 4757927.38258393 9375776.82021506 10856240.5324221 16246668.4906852 16919631.0082187 12535753.8199384 7271865.88539886 16406950.0920331 13549505.7449156 13593761.6672633 12646739.913968 9194616.13187058 12127632.1142622 12933093.5439423 18562392.8391924 14780116.8245435 16011845.179608 13036993.1318345 9599056.10444482 S-Adenosylmethionine 1753601 1244538 1034875 712127 1079058 2009478 3071441 2209028 1738758 1311478 1471898 2390130 1816201 2338305 3522755 4099533 3168765 2948186 3468009 3318615 3190251 3003244 Thiamine 92567896 31305126 25758326 32459200 31675746 34566280 29905810 59135104 41960292 20262674 31607304 26004824 34454196 44710656 49051180 63183864 37151012 36125484 36347044 34496604 54502720 37451124 Threonine/ Homoserine 21624982 13620422 20257872 10183997 10565551 12939364 20914588 13530647 25423608 8492743 14494123 11207335 10881190 16712781 12645691 14809848 11304877 11427956 10834936 10364945 22323720 20083566 Tiglylcarnitine 1570034 1460020 1238937 990455 1940365 1663292 1881856 2572855 1530105 461740 2307074 1326402 2583024 770171 800221 1253999 1978138 2293833 2071826 2086704 1589487 758391 Trigonelline 2935986 7433946 17640448 2812596 3432202 41210516 23209912 4732691 8927730 10284562 29211960 2053685 25238350 2428171 1929599 2417518 16795894 21154152 18328492 21685798 4204601 1831311 Trimethylamine N-Oxide 32915382 1328283 1867173 2442491 3990291 776475 1466195 5372646 3889160 766765 28129214 10182082 10448583 4853036 20489598 38379012 15302907 5679177 13011844 36566796 7864053 3747912 γ-Aminobutyric acid 43305012 35744772 35465824 26635458 44451004 38833404 47080984 49024240 52572748 18302448 35084016 52352992 40108440 36216796 33412962 47457896 33720096 45374544 38096308 43329660 44452096 30294552 2,6-Dimethylpyrazine 36852394.0130408 2321103.17563605 1401706.10725485 1414487.8178852 772556.626370282 2133414.34639337 1340510.27336432 2367952.51007457 1887373.02122955 1437617.55610774 3053299.06785338 2309130.37765675 2381638.30208375 6430812.3365642 11482155.4724022 27812820.213402 1671605.71416478 1990812.42408129 1885568.13777965 1646970.95818961 4977942.21066119 1779533.18464023 2-Amino-3-methoxybenzoic acid 14919234.6548345 10012876.1073582 9010396.42568507 8943505.56448828 12457457.4804371 12797175.8596436 14665962.5908979 17351734.3717303 13202927.8574608 7734306.74362141 15565786.9952989 14471248.2213334 13593294.3303275 11318497.0444118 9611324.91136246 12425206.0012721 15101395.8854473 14622164.9324197 15982199.8762076 15261036.8606459 14063014.1609885 10244850.7322744 2-Amino-4-methylpyrimidine 40422979.9584766 33571088.8595212 47173714.6922689 24331311.0954662 28120724.2929305 31225992.1479893 47573762.8319152 29396651.6498314 48845003.1662499 24222244.1588545 30523152.9445862 30249598.4655661 28250223.9037578 38229201.5939415 26683590.0277088 31138938.0976036 25704388.7414319 29327060.9932976 26456073.1060478 25639657.8923241 42686277.3613499 40883357.095132 3-(3-pyridinyl)propanoic acid 9787826.00475074 8146146.19411671 9215232.82822043 10287914.0986328 10293382.5677689 11508507.962639 9922902.57151693 13774508.0198484 11374506.0990079 7293258.74358217 14187824.6241309 9978879.27331997 11828113.9439544 7156492.29121569 5145270.71198336 7258047.56111592 15808087.0971614 13741079.9245037 13926119.6303632 13701485.3780908 5168110.9180246 11603056.6076949 3-amino-2-phenyl-2H-pyrazolo[4,3-c]pyridine-4,6-diol 12942925.2415725 7714520.24283991 7280282.84136549 5185252.40434952 8692895.00133104 8431283.55619236 16589485.7598741 15831447.5127102 13159718.2452096 8959346.17907339 10008768.1806095 10663596.7885377 10060841.3681703 9349295.51128995 9782017.62571403 12896980.0343139 12595738.9366851 12302371.6549989 12161623.4639401 15655942.8590266 11593300.2044307 9869950.12957565 4-[2-(1H-indol-3-yl)ethyl]morpholine-3,5-dione 39000420.7709318 9935107.46651978 40031498.5505337 4194275.57501518 4126478.67843688 5593830.2475141 20838844.9217946 15869465.5092306 100774922.393663 6844460.76300082 20322377.7516118 6561618.33683449 6138259.35826468 49883931.7458553 6933130.63310186 12705560.512836 3011991.69591052 7850760.33245933 7100259.89107368 2942584.25939961 87051112.3749742 16196018.433186 4-Amino-3-hydroxybenzoic acid_1 21993973.4097185 102631.548992123 137301.898494661 71587.6929675801 41987.2502196567 37291.8762426264 113687.96578265 80691.0092567694 159943.745782277 88814.1954802451 60589.7873205493 115145.113396981 64911.2075302281 624741.978666286 8503807.58788269 13677462.1238325 58002.9416914426 40983.2496381614 87581.0333177514 243013.088184207 895369.680664109 168093.76325997 4-Amino-3-hydroxybenzoic acid_2 8405229.04786908 672748.914395601 785509.0619758 602224.38049253 316867.23197282 417352.540632813 1182900.56451308 690278.257442986 1048084.94474051 412860.458211665 953385.081381652 1305384.89003641 541585.694965761 8152693.32346062 5858961.84371107 10724515.3566816 474759.139079054 734510.637904825 796403.965616888 4927139.73635764 4299859.22996821 886838.893852171 4-Amino-3-hydroxybenzoic acid_3 8327971.16011977 824126.763570139 1593780.11073449 658349.773330762 1197307.48891903 898854.498395662 1113941.58563703 2511990.50704724 1193408.05718111 968989.797064229 2276702.65243843 593164.376776258 742902.722231249 1919309.61151261 3893283.02064097 10623008.6738302 837767.224502147 1028038.9744079 765001.494854792 1265791.69895632 2737600.40843176 510208.631029053 6-Aminocaproic acid 10047075.8286367 347603.251325829 1155090.37876492 401962.104647879 638744.432393738 607082.656503176 1554888.42538357 1599606.85781159 647965.722338359 1127647.1944611 1188330.51931276 489109.170656068 552880.94856747 1817339.01818262 10993592.4089686 29833528.5579256 1127898.71800249 734995.815434989 896346.762909446 1187688.05954767 2504289.76313875 809913.973105295 6-Methylnicotinamide 99225276.8464617 4426825.53303073 2277357.23878966 2021376.06460584 3083748.88138939 3348213.89708944 3933208.34931733 3001574.30323183 3452799.36307864 3194652.60791528 5187317.95659544 3513715.54137002 3122239.88169015 15299321.3273404 46511739.5977307 106731146.309094 3936700.30697331 3415768.18596181 3476611.9745474798 6085050.46286404 5921993.69692898 2904749.44850208 7-Methylguanosine 7802413.01499445 2525534.43080068 2326968.8074730802 1146532.49103898 2815655.03589003 1878884.22242121 2459911.49843264 3345313.78422939 2444924.15101233 1012498.77817362 2646861.70272451 2417269.45485388 1966273.26944169 7443095.19454724 4893150.28327021 6428148.06754677 2384763.37634389 1980771.78542807 2045875.12474107 3964590.18291549 2856520.51914412 2065465.6085412 Acetohydroxamic acid 9467133.35417304 191016.12006829 211790.886663877 532463.203269406 503232.375585074 711794.61867897 268605.663023945 956381.037029332 209537.588923915 986.4150063477357 169488.175328285 950452.244643485 151821.094060262 3762436.88755251 6508597.10002998 9897436.46168827 530684.162153178 221679.020291959 989138.842390984 414520.916390151 1103963.48521708 872228.694450685 Acetyl-β-methylcholine 7730852.60430379 2338667.70748758 1759105.52468904 5691098.41015902 1183227.71463593 2357896.51406465 3115862.71853901 4885804.88159368 3036038.14534921 2225292.0219987 1939389.72224387 2947345.95809047 4906237.20742939 17738584.2665416 6448737.9255553 6792475.99155624 1781874.90359085 2179151.4339641 2145650.3527612 911335.443206797 6446803.94409752 3125570.30834335 Alanyltyrosine 16773042.2977817 3749005.61870043 7088193.50195269 1399848.2193425 2672059.00962344 2539028.66186099 6646548.39624915 4194598.0935809 8083369.98532106 2485846.14091617 4125893.61211583 5205588.22406803 4093707.89930202 6525879.71764996 18690142.1363062 15200367.7842523 3446747.45544889 4339134.86534591 4127845.4292046 4222867.83674246 8657599.98432353 8339775.71487054 ALK_1 8532065.90503533 1796728.47511043 11810378.330374 392759.220918294 430928.037243555 458827.104484832 8770919.38076902 853716.861117335 12324914.512583 2542306.17079094 799865.218021412 1282095.89473039 1257906.9767362 3482264.84851933 2133755.97114107 2158221.34427498 669223.317337076 798913.191239662 742107.950354 750824.678406146 11040095.6947836 4214583.51799074 ALK_2 7312610.0141497 2305.112534337235 3321889.89907463 67.9338639311795 1651.3556351899194 1980.730984169344 6126535.86987695 374329.61051094 7573616.75030293 1372015.65508513 46351.7743176573 471925.316318254 3995.9551935218187 1437474.20801687 780537.213991258 1075781.41719641 48335.9738093446 30025.1381736378 511.2172184899877 28972.3947641953 5669677.69177358 2438326.32721566 ALK_3 4313236.19119092 586636.82441524 1844366.0993817 495296.793136048 649320.363026562 853911.889420656 1244766.57872737 842641.541963102 6220208.30555034 653835.959038127 1973331.64179638 843888.958494134 636758.084851929 3847266.46568817 920074.704637984 896645.559645505 41983.4453351025 763650.069324637 477767.227693224 38505.858844821 4985499.91220431 1097268.3490966 Aspartame 15286658.450495001 1701743.91185755 4534572.07878631 849943.884807632 914428.949817616 1121333.37898907 14151290.5759452 4458776.93011652 13141898.4768378 6967150.99255634 5684900.49133152 3208123.58369822 2772311.77466011 4987339.93449487 3650618.71351641 5142962.08420912 3830375.34947614 3013805.84633216 6475221.74250194 4425089.797536 8852501.69160357 8547117.5536406 Ecgonine 840961.443309486 566542.299975184 737222.275546532 684172.796448688 991597.05155833 708555.949664794 920145.389947119 1024124.35853167 779139.735378447 483399.187186347 937835.869488912 879795.056686756 981941.297324735 538135.503148707 425406.119828841 603951.56473596 583116.62336971 523042.963758846 486077.799970223 259214.939366138 598696.910559316 623821.636534361 FLK_1 45245248.0783596 964707.105760074 4643486.91366878 724083.454851856 627213.897197754 795297.762499737 8414253.98447877 10564205.657211 21606176.385551 3945482.76515085 21045774.7354163 1448547.38587371 1566257.01784128 17115685.9087389 2193849.97121425 8642788.92479892 1961393.72894062 2241334.57114747 3483951.60133042 1909410.49280953 18722352.2154546 3041252.38718872 FLK_2 3295770.94207836 1055501.4785851701 2710073.67098167 158842.136044277 104793.360268508 215488.471170129 3626464.36154049 989874.981423073 3835908.78095951 1115669.63792794 589810.962875981 1225178.58984823 960597.267645146 1563167.66101187 1501118.22579887 1722797.58261385 600747.686214546 728839.542361919 1257150.84286543 991747.16465432 2956785.68534081 2488686.93651291 GLK 2335863.45414322 760250.492751156 6467714.47868889 15099.1296561376 274706.412063843 142453.845621113 2944350.16277606 393143.813407142 7187682.79835455 696256.87043448 203481.673558997 639587.451592118 571095.489353956 920983.433224063 661677.753321266 575323.655983404 275895.843028049 352805.158206758 286948.813918776 331300.793131875 5226379.83475717 1362617.60769124 Glycerol 3-phosphate 3726751.85220904 5137052.38090929 4368553.12184005 2502632.28707634 3923786.40977015 5626300.93705497 8778293.12133758 10279307.3694561 7109551.22986753 4688058.94958331 5540461.79322183 6194391.46590472 6547926.18011782 5495468.46071328 3941041.85752979 5378704.01971411 11932850.1587232 6995158.85901966 7717100.69419065 10409175.9199151 4830846.83190568 6961392.44512433 Glycylproline 6093580.57726961 2727920.07777073 4001065.70537924 953498.156689962 1623961.53107498 1686248.80463638 4227854.4998872 1493759.03721369 5228200.94931288 1269659.38609691 1990889.05679847 3425134.58093743 2503459.88642586 3818929.62022271 3270158.20242022 4696770.41232274 1989892.37875155 2262884.58466305 2128505.43821981 2196871.6182774 5690064.49596101 4655205.38162721 Ketamine 33010384.4973822 10145593.3630138 12890494.0420965 11715806.3858431 13314550.0042878 15113358.796865 16419516.3913965 16086625.1053369 20983902.3830385 6664087.22306034 14332780.0843035 23266252.8945991 16341458.1186432 33852922.6831849 30693441.5367001 58346614.2105427 15791905.3975434 13765321.5785076 15786801.791559 19144092.9924758 37858970.0479943 17452268.9773069 L-Ergothioneine 34087082.4358922 58754650.2777118 53244263.1404803 44113741.8254075 61675675.3742176 37023593.9186116 54643575.41759 38778782.08256 21883839.8162594 33092264.0108544 9713388.9186001 75124473.4249943 38162290.5938185 31535340.7185623 96562872.7009235 104984730.90194 139424841.747014 84613512.3344998 76028067.113723 120884208.617078 54975758.4900629 140075593.281765 Leucylproline_1 54111756.2099006 56568425.4161047 142431338.065399 17903495.4591365 32525688.8062016 31538049.8014963 82398780.8129301 35813854.166138 125914280.98374 21848174.839067 37069067.7227844 66286983.147356 49877059.1532582 81795302.5258055 53884167.7269744 51122352.4580675 35093523.4205933 50434211.5182411 35490949.9520568 34521379.0777416 120114964.878798 100637242.032246 Leucylproline_2 10416072.5768364 9064111.6560718 21692657.7600815 1996775.83099439 3241608.0816952 3165022.05424586 16469329.239616 5771572.19501947 19652897.7013959 298948.186432416 6613473.01698375 7540366.53543138 5894744.00296391 12252640.2678735 9608987.56531112 9500839.40090515 3565243.59100809 5318095.47243257 6195172.12104096 2933024.96882163 18740600.8642131 17726469.308406 LLK_1 89763831.9311783 8014463.45304545 7239040.72679984 3499317.54247231 7536659.61231497 13867238.1241701 18693072.7298909 51570780.121916 41747897.7719829 8092392.72764987 144751215.919048 11793458.3531628 9351356.93555879 47310995.0452674 8824562.66185966 18756308.5364787 11561465.8723515 15052871.5130642 19727214.3591573 10740216.5616809 31092047.1495281 8399614.76275054 LLK_2 15988604.1693537 4320460.65879137 6768193.80628928 816493.75050518 1934685.50756625 2088696.96258149 15051729.7439232 5424821.42330278 12462094.0949807 3767670.31426852 3909738.75325062 5643963.38216349 5433826.25315119 9814467.2467769 6948613.18394553 8746605.2590697 3660590.71429081 4502506.99186882 4448880.88488279 4136555.45335121 12190422.1580937 8966006.02920241 LNK 27191742.984182 1181314.04738994 4615109.14086069 1756433.13971085 1458399.75104677 2058051.3369266 1915215.58932826 7131798.33405967 31473500.6839054 1480527.67742323 19664611.3109615 3041737.05035367 2635214.82244951 23523346.6566197 608726.249362925 4367849.35185313 1004766.32498479 2356138.97697851 2949732.0405229 1056362.17209616 21057032.6180653 793868.608774416 Methylimidazoleacetic acid 57251629.2072696 1831781.28729233 3277556.67994692 1277348.19375429 887625.277748149 746665.69157118 2588847.2343171 1286145.717352 3151256.23327506 1543124.83195782 974834.147151895 2557602.80375957 1211033.05645513 28583850.6846522 28000143.6370116 56853085.5928595 1287806.38041954 1424304.07866923 1584722.72279625 3632157.46658893 12822104.8820405 3865286.09724939 N-(2-morpholinophenyl)-2-furamide 5489365.30609593 2358597.62287457 4255986.70235485 920899.992283445 1150503.97540239 1270630.73433477 4121236.39882809 1982320.74282034 7416633.06228967 1706673.09960878 1350069.5691779 2532125.05266561 1490620.72143371 3231452.11778937 2422373.90587307 2579903.88816509 1780437.42332199 2130683.8753157 2600271.7611765 2221487.7246654 4615225.46256706 3985328.64849732 N1-[3-(1H-Imidazol-1-yl)propyl]-2,6-dimethoxy-3-nitrobenzamide 828032.202467493 888568.464690074 553590.762104937 864094.42933292 419718.71496946 1031058.45244566 837968.178816591 1084613.11890999 680840.365730716 510375.174183033 462519.030489424 2375967.2017854 689779.759941638 1837591.33116877 736948.992716291 994732.806026022 1015946.6377695 1073544.0353627 897678.894357407 979628.545341162 858895.843030208 1356524.00573063 N3,N4-Dimethyl-L-arginine 100715651.780731 108549263.456826 149830327.174875 41443481.3780167 43765106.9879466 41511548.6648191 202286302.674886 59483527.5692207 185775087.126146 81458162.7857643 39672235.6498703 62392662.8802142 58996730.2513743 93239329.3669415 69644756.6091198 102076996.795334 31594270.6857236 61173871.2822321 39438416.664137 52006304.0835644 176517525.736661 133733305.387275 N6,N6,N6-Trimethyl-L-lysine 43666532.0645074 17311563.3311948 24307310.6768742 26705345.3452366 15881090.032528 14960244.6398543 25090755.9628842 25558861.3606042 36898234.3730078 12508083.9219745 23695245.5281415 16948452.4776251 13013400.6784008 69831453.2185287 19960729.4540138 25839897.0560686 13294857.1313773 16881894.9077598 11358098.8109917 17070077.5766613 30737331.9670053 20369014.2227933 N-Acetylhistamine 14140183.9483934 40739.1408113068 104516.564933021 40891.5189750867 3565.34096641488 10403.0203659331 72628.1177303599 21606.729980293 80085.4795121738 47283.9121363203 2647.5857043215783 16229.1575933567 12114.3099364966 1682911.97368086 2613998.77785259 8801869.87784291 11462.1239166962 2602.47178049524 13913.678105033 45336.0949630994 664430.36105815 69388.9505137301 Nα-({1,3,4-trihydroxy-5-[(N-methylvalyl)amino]cyclohexyl}carbonyl)phenylalaninamide 7773310.53711228 2183857.8385383 4659549.11948684 847270.272787695 461597.152426943 989183.277923303 8955988.65845343 2274827.36043731 8507550.21509326 4893834.36163009 1590046.27512064 1995936.26051499 865729.558575961 5830424.43134995 3328704.19074846 4538397.36798824 1698551.9777603 1270899.47303561 2308047.64336108 1749454.91627539 8884875.71721895 5971824.65964116 PLK 277153.920328292 337818.499179951 352694.469045786 315854.797608172 664326.252650659 637541.645519561 2131209.55264941 603064.736225493 3536212.37297876 240873.857926276 419373.997962744 912628.691124342 617312.528608952 608554.113267971 339269.463555009 316466.674437777 699797.912240398 530070.464908842 747794.737887346 658168.879832618 591705.516760421 414751.455824439 Prolylglycine 1033428.75830565 838681.443176683 1367864.78476384 275279.933270927 567175.735914419 603748.210891795 1236919.13820317 757493.821519509 1477114.57469716 478181.998051885 681969.53720089 935539.10242261 713858.852769727 868820.992844402 961444.178039332 859966.177094583 644601.490633031 713594.481634506 554234.495428992 878157.615793517 1585235.99674889 1552588.97038954 Prolylleucine 9057889.72680216 836502.606350335 1059895.729014 1226536.75398897 1005190.24579694 1189360.31386102 1711857.49049351 1785945.03133435 2816320.05760384 885663.104089691 2052716.35239203 2556177.14279973 1528243.09532675 4836353.83855852 7062945.94001914 12901340.8065165 1718864.68086733 1769272.38578576 1766985.62875482 4124625.01964567 3255404.82644435 1564471.42106627 RLK 2575019.36682123 435351.773428433 3485587.526483 35949.9951980316 99699.0155278559 73195.6249297503 2610229.51829441 251561.270482881 4314050.30909711 526262.210018003 143006.605740508 319052.310919057 268338.112408544 752105.757585611 514432.375666129 439613.761362549 177606.372720203 2696.5892396713116 243427.416210601 227283.229365549 2783653.1269078 1020870.56851234 SLH 2615755.17171434 166774.45658576 414041.54057333 582601.576432373 664046.3688462 1082370.6108873 376666.804334981 3203248.68355097 2674445.81636994 783583.184352543 6643357.01175326 255420.898145764 253442.919171718 1949758.82985255 142926.819215063 716803.252711557 286276.686220239 732136.818124047 578719.647958366 216041.306790251 1075853.51892497 259975.920048201 tert-Butyl N-[1-(aminocarbonyl)-3-methylbutyl]carbamate 118150584.865356 43911463.2428517 91561765.1090095 17103620.2088234 31251768.5233675 32449104.4367801 122259740.580809 54563949.2936517 167315083.27148 25826806.2861506 66688399.5855633 65129102.7553857 46843341.197981 105996650.415456 54871575.2259036 59602264.661459 37897222.3465346 51330066.826916 45939720.1858647 41547731.6452379 138122227.10649 87239046.6743473 TLK 4667911.14551487 503335.409865165 1997066.43723535 1076.305261663988 49552.6947907226 111714.674519716 3871802.36262076 572583.685243008 3871324.47639824 1419987.8286011 477550.689140344 600894.717880285 468668.70536234 1114269.31901951 811748.01505529 1281334.31976137 308643.954035855 342997.158626833 571818.929211798 399983.254805466 2977649.31056448 1479497.35692529 Tyrosylalanine_1 33933807.4773045 19591923.6045725 44512961.719294 6791542.26031519 7930169.94959283 9701459.92806769 36337136.6477192 11145912.0316642 59601869.414506 11195022.0037985 17066312.3299149 19733963.107454 14995046.6943303 37644776.3839763 20624190.1218008 19903216.1448978 8807372.10677912 13000602.7809535 10619855.3997586 9422041.78658654 55744683.7907014 34742010.8625938 Tyrosylalanine_2 18369194.5195718 9821502.00352223 23154885.5884984 2834655.79722237 6184926.51300035 4211097.81458407 31682382.0941372 10454865.5061113 31121383.792402 8215188.24884317 8750466.02502745 12872015.3097237 8157790.25818254 12056980.1875093 11601196.733196 11940466.7722458 6936747.42395196 8571062.02363909 10184226.5941145 8931011.04998991 27017722.2381378 24871949.07626 VLK 13778408.7860272 1947401.2455971 8452097.93587524 388490.401304228 581327.904122457 689623.851158739 15522039.0685263 4266973.28580274 18040762.8468391 5064989.86475329 3305557.92498419 2851697.25827705 2062963.8635895 4661159.75064481 3142243.74415481 5128736.55447718 2073877.92775312 2116384.43601399 3546828.57381917 2770246.82856301 14406172.2071004 6299394.43621054 VNK 29328994.537708 1041474.48309511 4778138.30035018 1277009.20858843 1418683.02601234 2786017.73429885 2636804.40576865 11333637.1042657 29750735.8623923 1451893.13825347 21565114.1559103 1691348.75603159 1713069.65956448 19282109.7204054 557386.080396733 4518896.71758885 1321507.21793448 2902379.48087145 3533707.7393431 1014240.7936314 19266810.986341 607207.681086528 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Neutral_masses Retention_time 2-Picolinic acid 123.032028 2.26 3-Hydroxyhippuric acid 195.05316 5.797 3-Methylhistidine 169.085127 1.23 3-Ureidopropionic acid 132.05346 2.089 4-Guanidinobutyric acid 145.085127 2.84 7-Methylguanine 165.06506 4.79 Acetylcarnitine 203.11536 2.466 Adenine 135.054495 3.7 Adenosine 267.096754 5.33 Allopurinol 136.03839 5.053 AMP 347.06284 3.842 Betaine 117.078979 1.3 Carnitine 161.10494 1.4 Choline 103.09955 1.274 CMP 323.05208 1.818 Creatine 131.069477 1.54 Cystine 240.023848 1.12 Cytidine 243.08547 3.405 Guanidoacetic acid 117.053827 1.33 Guanosine monophosphate (GMP) 363.05788 3.058 Histidine 155.0694 1.135 Hypoxanthine 136.038511 4.28 Inosine 268.08077 5.06 Isoleucine 131.094629 3.85 Leucine 131.094629 4.19 N1-Methyl-Adenosine 281.11226 4.529 N2-Acetyllysine 188.116092 1.73 N-Acetylalanine 131.058243 4.28 N-Acetylhistidine 197.080041 1.78 N-acetylmannosamine 221.08993 1.471 Nicotinamide N-oxide 138.04289 2.938 Phenylalanine 165.078979 5.57 Phosphocholine 183.066045 1.19 Proline 115.063329 1.47 Propionylcarnitine 217.1314 4.781 Spermine 202.21549 0.913 Tryptophan 204.0898 6.146 Valine 117.07893 1.83 3-Aminoisobutanoic acid 103.063329 1.56 4-Hydroxyproline 131.058243 1.33 5-Hydroxylysine 162.100442 1.06 5-Methoxytryptamine 190.110613 6.2 5-Methyltryptophan 218.105528 6.69 Acadesine 258.09647 4.659 Acetylcarnosine 268.117155 2.8 Alanine 89.04763 1.164 Anserine/ Homocarnosine 240.12224 1.32 Argininosuccinic acid 290.122634 1.38 Asparagine 132.053492 1.14 Aspartic acid 133.03752 1.133 Butyrylcarnitine 231.147058 5.54 Carnosine 226.10659 1.19 Deoxycytidine 227.090606 4.33 Glucosamine/ Galactosamine 179.079373 1.24 Glutamic acid/ N-Methylaspartic acid 147.053158 1.23 Glutamine 146.069142 1.19 Glycine 75.032028 1.16 Guanosine 283.09159 5.114 Homoarginine 188.127326 1.55 Indole-3-carboxyaldehyde 145.052764 7.09 Indole-3-lactic acid 205.073893 7.13 Isovalerylcarnitine/ 2-Methylbutyroylcarnitine 245.162708 6.22 Leucylalanine 202.131743 5.14 Lysine 146.105528 1.08 Methionine 149.051049 2.34 N1-Methyl-2-pyridone-5-carboxamide 152.058578 5.05 N8-Acetylspermidine 187.168462 1.41 N-Acetylglutamine 188.079707 2.07 N-Acetylornithine 174.100442 1.67 Nicotinamide riboside 254.090272 2.25 Nicotine amide 122.048013 4.73 Nicotinic acid 123.032028 2.81 O-Acetylserine 147.053158 1.56 Pipecolinic acid 129.078979 2.02 Purine 120.043596 4.93 Pyridoxamine 168.089878 1.6 Riboflavin 376.13802 6.641 S-Adenosylmethionine 398.137239 1.81 Thiamine 264.104482 1.88 Threonine/ Homoserine 119.058243 1.2 Tiglylcarnitine 243.147058 6.07 Trigonelline 137.047679 1.51 Trimethylamine N-Oxide 75.068414 1.44 γ-Aminobutyric acid 103.063329 1.36 2,6-Dimethylpyrazine 108.06869 1.143 2-Amino-3-methoxybenzoic acid 167.05809 4.121 2-Amino-4-methylpyrimidine 109.06396 1.134 3-(3-pyridinyl)propanoic acid 151.06315 1.6 3-amino-2-phenyl-2H-pyrazolo[4,3-c]pyridine-4,6-diol 242.08032 7.402 4-[2-(1H-indol-3-yl)ethyl]morpholine-3,5-dione 258.10049 6.486 4-Amino-3-hydroxybenzoic acid_1 153.04255 5.665 4-Amino-3-hydroxybenzoic acid_2 153.0426 1.627 4-Amino-3-hydroxybenzoic acid_3 153.04257 4.934 6-Aminocaproic acid 131.09454 1.328 6-Methylnicotinamide 136.06363 1.482 7-Methylguanosine 297.10741 5.448 Acetohydroxamic acid 75.032 3.184 Acetyl-β-methylcholine 159.12568 1.838 Alanyltyrosine 252.11094 5.195 ALK_1 330.22686 5.665 ALK_2 330.22682 4.639 ALK_3 330.22685 5.391 Aspartame 294.12165 5.656 Ecgonine 185.10514 2.292 FLK_1 406.25823 6.734 FLK_2 406.25834 6.09 GLK 316.21113 4.886 Glycerol 3-phosphate 172.01367 1.124 Glycylproline 172.08475 1.947 Ketamine 237.09204 6.673 L-Ergothioneine 229.08834 1.613 Leucylproline_1 228.14737 6.161 Leucylproline_2 228.14737 5.854 LLK_1 372.27383 6.61 LLK_2 372.27383 5.744 LNK 373.23255 4.747 Methylimidazoleacetic acid 140.05852 1.731 N-(2-morpholinophenyl)-2-furamide 272.11613 6.675 N1-[3-(1H-Imidazol-1-yl)propyl]-2,6-dimethoxy-3-nitrobenzamide 334.12789 1.95 N3,N4-Dimethyl-L-arginine 202.14273 1.758 N6,N6,N6-Trimethyl-L-lysine 188.15246 1.131 N-Acetylhistamine 153.09019 2.67 Nα-({1,3,4-trihydroxy-5-[(N-methylvalyl)amino]cyclohexyl}carbonyl)phenylalaninamide 450.24821 6.972 PLK 356.24239 5.2 Prolylglycine 172.08474 1.795 Prolylleucine 228.14738 2.748 RLK 415.29087 3.805 SLH 355.18555 4.504 tert-Butyl N-[1-(aminocarbonyl)-3-methylbutyl]carbamate 230.16293 5.954 TLK 360.23753 5.318 Tyrosylalanine_1 252.111 5.651 Tyrosylalanine_2 252.11101 4.945 VLK 358.25819 6.116 VNK 359.21689 1.799 METABOLITES_END #END