#METABOLOMICS WORKBENCH bcdefelice_20240729_074042 DATATRACK_ID:5042 STUDY_ID:ST003356 ANALYSIS_ID:AN005498 PROJECT_ID:PR002086 VERSION 1 CREATED_ON July 31, 2024, 6:24 pm #PROJECT PR:PROJECT_TITLE Noninvasive multiomic measurement of cell type repertoires in human urine PR:PROJECT_SUMMARY Background: Early detection of the cell type changes underlying several PR:PROJECT_SUMMARY genitourinary tract diseases largely remains an unmet clinical need, whereas PR:PROJECT_SUMMARY existing assays, if available, lack the cellular resolution afforded by an PR:PROJECT_SUMMARY invasive biopsy. While messenger RNA in urine could reflect dynamic signal that PR:PROJECT_SUMMARY facilitates early detection, current measurements primarily detect single genes PR:PROJECT_SUMMARY and thus do not capture the full spectrum of cell type specific contributions. PR:PROJECT_SUMMARY Methods: We isolated and sequenced the cellular and cell-free RNA from urine PR:PROJECT_SUMMARY samples (n = 6healthy controls and n = 12 kidney stones) alongside the PR:PROJECT_SUMMARY metabolome. We analyzed the resulting urine transcriptomes and metabolomes by PR:PROJECT_SUMMARY comparing the bulk gene expression, deconvolving the noninvasively measurable PR:PROJECT_SUMMARY cell type contributions, and comparing to the plasma cell-free transcriptome. PR:PROJECT_SUMMARY Results: We primarily observed signal originating from genitourinary tract cell PR:PROJECT_SUMMARY types in addition to cell types from high-turnover solid tissues beyond the PR:PROJECT_SUMMARY genitourinary tract. Integration of urinary transcriptomic and metabolomic PR:PROJECT_SUMMARY measurements identified various metabolic pathways involved in amino acid PR:PROJECT_SUMMARY metabolism overlap with metabolic subsystems associated with proximal tubule PR:PROJECT_SUMMARY function. Conclusions: Noninvasive whole transcriptome measurements of human PR:PROJECT_SUMMARY urine reflect signal from hard-to-biopsy tissues exhibiting low representation PR:PROJECT_SUMMARY in the blood at cell type resolution. PR:INSTITUTE CZ Biohub PR:LAST_NAME DeFelice PR:FIRST_NAME Brian PR:ADDRESS 1291 Welch Rd., Rm. G0821 (SIM1), Stanford CA, California, 94305, USA PR:EMAIL briancdefelice@gmail.com , bcdefelice@formerstudents.ucdavis.edu PR:PHONE 5303564485 PR:PUBLICATIONS https://www.biorxiv.org/content/10.1101/2023.10.20.563226v1.abstract #STUDY ST:STUDY_TITLE Noninvasive multiomic measurement of cell type repertoires in human urine ST:STUDY_SUMMARY Background: Early detection of the cell type changes underlying several ST:STUDY_SUMMARY genitourinary tract diseases largely remains an unmet clinical need, whereas ST:STUDY_SUMMARY existing assays, if available, lack the cellular resolution afforded by an ST:STUDY_SUMMARY invasive biopsy. While messenger RNA in urine could reflect dynamic signal that ST:STUDY_SUMMARY facilitates early detection, current measurements primarily detect single genes ST:STUDY_SUMMARY and thus do not capture the full spectrum of cell type specific contributions. ST:STUDY_SUMMARY Methods: We isolated and sequenced the cellular and cell-free RNA from urine ST:STUDY_SUMMARY samples (n = 6 healthy controls and n = 12 kidney stones) alongside the ST:STUDY_SUMMARY metabolome. We analyzed the resulting urine transcriptomes and metabolomes by ST:STUDY_SUMMARY comparing the bulk gene expression, deconvolving the noninvasively measurable ST:STUDY_SUMMARY cell type contributions, and comparing to the plasma cell-free transcriptome. ST:STUDY_SUMMARY Results: We primarily observed signal originating from genitourinary tract cell ST:STUDY_SUMMARY types in addition to cell types from high-turnover solid tissues beyond the ST:STUDY_SUMMARY genitourinary tract. Integration of urinary transcriptomic and metabolomic ST:STUDY_SUMMARY measurements identified various metabolic pathways involved in amino acid ST:STUDY_SUMMARY metabolism overlap with metabolic subsystems associated with proximal tubule ST:STUDY_SUMMARY function. Conclusions: Noninvasive whole transcriptome measurements of human ST:STUDY_SUMMARY urine reflect signal from hard-to-biopsy tissues exhibiting low representation ST:STUDY_SUMMARY in the blood at cell type resolution. ST:INSTITUTE CZ Biohub ST:LAST_NAME DeFelice ST:FIRST_NAME Brian ST:ADDRESS 1291 Welch Rd., Rm. G0821 (SIM1), Stanford CA, California, 94305, USA ST:EMAIL bcdefelice@ucdavis.edu ST:PHONE 5303564485 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #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 - SEVO001_BK_1_Neg_QE1_HILIC_007 Sample source:Blank | Disease:method blank RAW_FILE_NAME(Raw file name)=SEVO001_BK_1_Neg_QE1_HILIC_007.raw SUBJECT_SAMPLE_FACTORS - SEVO001_BK_2_Neg_QE1_HILIC_031 Sample source:Blank | Disease:method blank RAW_FILE_NAME(Raw file name)=SEVO001_BK_2_Neg_QE1_HILIC_031.raw SUBJECT_SAMPLE_FACTORS - SEVO001_BK_3_Neg_QE1_HILIC_055 Sample source:Blank | Disease:method blank RAW_FILE_NAME(Raw file name)=SEVO001_BK_3_Neg_QE1_HILIC_055.raw SUBJECT_SAMPLE_FACTORS - SEVO001_QC_1_Neg_QE1_HILIC_009 Sample source:Urine | Disease:pooled control RAW_FILE_NAME(Raw file name)=SEVO001_QC_1_Neg_QE1_HILIC_009.raw SUBJECT_SAMPLE_FACTORS - SEVO001_QC_2_Neg_QE1_HILIC_033 Sample source:Urine | Disease:pooled control RAW_FILE_NAME(Raw file name)=SEVO001_QC_2_Neg_QE1_HILIC_033.raw SUBJECT_SAMPLE_FACTORS - SEVO001_QC_3_Neg_QE1_HILIC_057 Sample source:Urine | Disease:pooled control RAW_FILE_NAME(Raw file name)=SEVO001_QC_3_Neg_QE1_HILIC_057.raw SUBJECT_SAMPLE_FACTORS - SEVO001_Neg_128_QE1_HILIC_023 Sample source:Urine | Disease:NA RAW_FILE_NAME(Raw file name)=SEVO001_Neg_128_QE1_HILIC_023.raw SUBJECT_SAMPLE_FACTORS - SEVO001_Neg_1741_QE1_HILIC_027 Sample source:Urine | Disease:kidney stone RAW_FILE_NAME(Raw file name)=SEVO001_Neg_1741_QE1_HILIC_027.raw SUBJECT_SAMPLE_FACTORS - SEVO001_Neg_1742_QE1_HILIC_029 Sample source:Urine | Disease:kidney stone RAW_FILE_NAME(Raw file name)=SEVO001_Neg_1742_QE1_HILIC_029.raw SUBJECT_SAMPLE_FACTORS - SEVO001_Neg_1746_QE1_HILIC_013 Sample source:Urine | Disease:kidney stone RAW_FILE_NAME(Raw file name)=SEVO001_Neg_1746_QE1_HILIC_013.raw SUBJECT_SAMPLE_FACTORS - SEVO001_Neg_1747_QE1_HILIC_037 Sample source:Urine | Disease:kidney stone RAW_FILE_NAME(Raw file name)=SEVO001_Neg_1747_QE1_HILIC_037.raw SUBJECT_SAMPLE_FACTORS - SEVO001_Neg_1748_QE1_HILIC_039 Sample source:Urine | Disease:kidney stone RAW_FILE_NAME(Raw file name)=SEVO001_Neg_1748_QE1_HILIC_039.raw SUBJECT_SAMPLE_FACTORS - SEVO001_Neg_1749_QE1_HILIC_011 Sample source:Urine | Disease:kidney stone RAW_FILE_NAME(Raw file name)=SEVO001_Neg_1749_QE1_HILIC_011.raw SUBJECT_SAMPLE_FACTORS - SEVO001_Neg_1754supt_QE1_HILIC_045 Sample source:Urine | Disease:kidney stone RAW_FILE_NAME(Raw file name)=SEVO001_Neg_1754supt_QE1_HILIC_045.raw SUBJECT_SAMPLE_FACTORS - SEVO001_Neg_1755_QE1_HILIC_015 Sample source:Urine | Disease:kidney stone RAW_FILE_NAME(Raw file name)=SEVO001_Neg_1755_QE1_HILIC_015.raw SUBJECT_SAMPLE_FACTORS - SEVO001_Neg_1756_QE1_HILIC_041 Sample source:Urine | Disease:kidney stone RAW_FILE_NAME(Raw file name)=SEVO001_Neg_1756_QE1_HILIC_041.raw SUBJECT_SAMPLE_FACTORS - SEVO001_Neg_1757_QE1_HILIC_019 Sample source:Urine | Disease:kidney stone RAW_FILE_NAME(Raw file name)=SEVO001_Neg_1757_QE1_HILIC_019.raw SUBJECT_SAMPLE_FACTORS - SEVO001_Neg_1761_QE1_HILIC_051 Sample source:Urine | Disease:kidney stone RAW_FILE_NAME(Raw file name)=SEVO001_Neg_1761_QE1_HILIC_051.raw SUBJECT_SAMPLE_FACTORS - SEVO001_Neg_1762_QE1_HILIC_025 Sample source:Urine | Disease:NA RAW_FILE_NAME(Raw file name)=SEVO001_Neg_1762_QE1_HILIC_025.raw SUBJECT_SAMPLE_FACTORS - SEVO001_Neg_221_QE1_HILIC_017 Sample source:Urine | Disease:kidney stone RAW_FILE_NAME(Raw file name)=SEVO001_Neg_221_QE1_HILIC_017.raw SUBJECT_SAMPLE_FACTORS - SEVO001_Neg_N1_QE1_HILIC_053 Sample source:Urine | Disease:healthy control RAW_FILE_NAME(Raw file name)=SEVO001_Neg_N1_QE1_HILIC_053.raw SUBJECT_SAMPLE_FACTORS - SEVO001_Neg_N2_QE1_HILIC_043 Sample source:Urine | Disease:healthy control RAW_FILE_NAME(Raw file name)=SEVO001_Neg_N2_QE1_HILIC_043.raw SUBJECT_SAMPLE_FACTORS - SEVO001_Neg_N3_QE1_HILIC_035 Sample source:Urine | Disease:healthy control RAW_FILE_NAME(Raw file name)=SEVO001_Neg_N3_QE1_HILIC_035.raw SUBJECT_SAMPLE_FACTORS - SEVO001_Neg_N4_QE1_HILIC_049 Sample source:Urine | Disease:healthy control RAW_FILE_NAME(Raw file name)=SEVO001_Neg_N4_QE1_HILIC_049.raw SUBJECT_SAMPLE_FACTORS - SEVO001_Neg_N5_QE1_HILIC_047 Sample source:Urine | Disease:healthy control RAW_FILE_NAME(Raw file name)=SEVO001_Neg_N5_QE1_HILIC_047.raw SUBJECT_SAMPLE_FACTORS - SEVO001_Neg_N6_QE1_HILIC_021 Sample source:Urine | Disease:healthy control RAW_FILE_NAME(Raw file name)=SEVO001_Neg_N6_QE1_HILIC_021.raw SUBJECT_SAMPLE_FACTORS - SEVO001_Pos_128_QE1_HILIC_022 Sample source:Urine | Disease:NA RAW_FILE_NAME(Raw file name)=SEVO001_Pos_128_QE1_HILIC_022.raw SUBJECT_SAMPLE_FACTORS - SEVO001_Pos_1741_QE1_HILIC_026 Sample source:Urine | Disease:kidney stone RAW_FILE_NAME(Raw file name)=SEVO001_Pos_1741_QE1_HILIC_026.raw SUBJECT_SAMPLE_FACTORS - SEVO001_Pos_1742_QE1_HILIC_028 Sample source:Urine | Disease:kidney stone RAW_FILE_NAME(Raw file name)=SEVO001_Pos_1742_QE1_HILIC_028.raw SUBJECT_SAMPLE_FACTORS - SEVO001_Pos_1746_QE1_HILIC_012 Sample source:Urine | Disease:kidney stone RAW_FILE_NAME(Raw file name)=SEVO001_Pos_1746_QE1_HILIC_012.raw SUBJECT_SAMPLE_FACTORS - SEVO001_Pos_1747_QE1_HILIC_036 Sample source:Urine | Disease:kidney stone RAW_FILE_NAME(Raw file name)=SEVO001_Pos_1747_QE1_HILIC_036.raw SUBJECT_SAMPLE_FACTORS - SEVO001_Pos_1748_QE1_HILIC_038 Sample source:Urine | Disease:kidney stone RAW_FILE_NAME(Raw file name)=SEVO001_Pos_1748_QE1_HILIC_038.raw SUBJECT_SAMPLE_FACTORS - SEVO001_Pos_1749_QE1_HILIC_010 Sample source:Urine | Disease:kidney stone RAW_FILE_NAME(Raw file name)=SEVO001_Pos_1749_QE1_HILIC_010.raw SUBJECT_SAMPLE_FACTORS - SEVO001_Pos_1754supt_QE1_HILIC_044 Sample source:Urine | Disease:kidney stone RAW_FILE_NAME(Raw file name)=SEVO001_Pos_1754supt_QE1_HILIC_044.raw SUBJECT_SAMPLE_FACTORS - SEVO001_Pos_1755_QE1_HILIC_014 Sample source:Urine | Disease:kidney stone RAW_FILE_NAME(Raw file name)=SEVO001_Pos_1755_QE1_HILIC_014.raw SUBJECT_SAMPLE_FACTORS - SEVO001_Pos_1756_QE1_HILIC_040 Sample source:Urine | Disease:kidney stone RAW_FILE_NAME(Raw file name)=SEVO001_Pos_1756_QE1_HILIC_040.raw SUBJECT_SAMPLE_FACTORS - SEVO001_Pos_1757_QE1_HILIC_018 Sample source:Urine | Disease:kidney stone RAW_FILE_NAME(Raw file name)=SEVO001_Pos_1757_QE1_HILIC_018.raw SUBJECT_SAMPLE_FACTORS - SEVO001_Pos_1761_QE1_HILIC_050 Sample source:Urine | Disease:kidney stone RAW_FILE_NAME(Raw file name)=SEVO001_Pos_1761_QE1_HILIC_050.raw SUBJECT_SAMPLE_FACTORS - SEVO001_Pos_1762_QE1_HILIC_024 Sample source:Urine | Disease:NA RAW_FILE_NAME(Raw file name)=SEVO001_Pos_1762_QE1_HILIC_024.raw SUBJECT_SAMPLE_FACTORS - SEVO001_Pos_221_QE1_HILIC_016 Sample source:Urine | Disease:kidney stone RAW_FILE_NAME(Raw file name)=SEVO001_Pos_221_QE1_HILIC_016.raw SUBJECT_SAMPLE_FACTORS - SEVO001_Pos_N1_QE1_HILIC_052 Sample source:Urine | Disease:healthy control RAW_FILE_NAME(Raw file name)=SEVO001_Pos_N1_QE1_HILIC_052.raw SUBJECT_SAMPLE_FACTORS - SEVO001_Pos_N2_QE1_HILIC_042 Sample source:Urine | Disease:healthy control RAW_FILE_NAME(Raw file name)=SEVO001_Pos_N2_QE1_HILIC_042.raw SUBJECT_SAMPLE_FACTORS - SEVO001_Pos_N3_QE1_HILIC_034 Sample source:Urine | Disease:healthy control RAW_FILE_NAME(Raw file name)=SEVO001_Pos_N3_QE1_HILIC_034.raw SUBJECT_SAMPLE_FACTORS - SEVO001_Pos_N4_QE1_HILIC_048 Sample source:Urine | Disease:healthy control RAW_FILE_NAME(Raw file name)=SEVO001_Pos_N4_QE1_HILIC_048.raw SUBJECT_SAMPLE_FACTORS - SEVO001_Pos_N5_QE1_HILIC_046 Sample source:Urine | Disease:healthy control RAW_FILE_NAME(Raw file name)=SEVO001_Pos_N5_QE1_HILIC_046.raw SUBJECT_SAMPLE_FACTORS - SEVO001_Pos_N6_QE1_HILIC_020 Sample source:Urine | Disease:healthy control RAW_FILE_NAME(Raw file name)=SEVO001_Pos_N6_QE1_HILIC_020.raw SUBJECT_SAMPLE_FACTORS - SEVO001_QC_1_Pos_QE1_HILIC_008 Sample source:Urine | Disease:pooled control RAW_FILE_NAME(Raw file name)=SEVO001_QC_1_Pos_QE1_HILIC_008.raw SUBJECT_SAMPLE_FACTORS - SEVO001_QC_2_Pos_QE1_HILIC_032 Sample source:Urine | Disease:pooled control RAW_FILE_NAME(Raw file name)=SEVO001_QC_2_Pos_QE1_HILIC_032.raw SUBJECT_SAMPLE_FACTORS - SEVO001_QC_3_Pos_QE1_HILIC_056 Sample source:Urine | Disease:pooled control RAW_FILE_NAME(Raw file name)=SEVO001_QC_3_Pos_QE1_HILIC_056.raw SUBJECT_SAMPLE_FACTORS - SEVO001_BK_1_Pos_QE1_HILIC_006 Sample source:Blank | Disease:method blank RAW_FILE_NAME(Raw file name)=SEVO001_BK_1_Pos_QE1_HILIC_006.raw SUBJECT_SAMPLE_FACTORS - SEVO001_BK_2_Pos_QE1_HILIC_030 Sample source:Blank | Disease:method blank RAW_FILE_NAME(Raw file name)=SEVO001_BK_2_Pos_QE1_HILIC_030.raw SUBJECT_SAMPLE_FACTORS - SEVO001_BK_3_Pos_QE1_HILIC_054 Sample source:Blank | Disease:method blank RAW_FILE_NAME(Raw file name)=SEVO001_BK_3_Pos_QE1_HILIC_054.raw #COLLECTION CO:COLLECTION_SUMMARY Clean catch urine specimens were collected from kidney stone patients (n = 12) CO:COLLECTION_SUMMARY and healthy controls without known kidney disease (n = 6) with Stanford CO:COLLECTION_SUMMARY Institutional Review Board approval. Voided specimens were stored at +4°C until CO:COLLECTION_SUMMARY processing; samples were processed within 6 hours of collection. Whole urine was CO:COLLECTION_SUMMARY aliquoted for metabolomic analysis. The remaining sample was spun at 4°C and CO:COLLECTION_SUMMARY 3000g for 30 min. Cellular RNA samples were prepared as previously described CO:COLLECTION_SUMMARY (40): 0.1% v/v betamercaptoethanol (Millipore) and 1 mL Trizol (Ambion) were CO:COLLECTION_SUMMARY added to the pellet following centrifugation and frozen at -80°C. Spot CO:COLLECTION_SUMMARY creatinine was measured using an aliquot of frozen urine (Biotechne). Standard CO:COLLECTION_SUMMARY urine dipstick (Fisherbrand) was additionally measured. CO:SAMPLE_TYPE Urine #TREATMENT TR:TREATMENT_SUMMARY Patients were clinically diagnosed #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Urine specimens were thawed on wet ice, 100 µL aliquots were extracted with SP:SAMPLEPREP_SUMMARY addition of 80 uL of chilled extraction solvent containing stable deuterated SP:SAMPLEPREP_SUMMARY internal standards (Supplementary Table 3) at -20ºC (1:1 ACN:MEOH with 1% SP:SAMPLEPREP_SUMMARY Water) followed by an additional 320 uL of 1:1 ACN:MEOH at -20ºC. Specimens SP:SAMPLEPREP_SUMMARY were hand shaken to mix, then chilled at -20ºC for one hour. Next, specimens SP:SAMPLEPREP_SUMMARY were vortexed for 10 seconds and centrifuged at -9ºC for 5 minutes at 14000 SP:SAMPLEPREP_SUMMARY RCF. The supernatant was then transferred to a fresh tube for drying in a SP:SAMPLEPREP_SUMMARY centrivap at room temperature. Residues were then reconstituted in 100uL of 3:2 SP:SAMPLEPREP_SUMMARY ACN:H2O containing 60ng/mL CUDA (1-cyclohexyl-urido-3-dodecanoic acid). SP:SAMPLEPREP_SUMMARY Specimens were then vortexed, centrifuged for 10 seconds at 14,000 RCF, from SP:SAMPLEPREP_SUMMARY which the supernatant was sealed in glass autosampler inserts, 2ul were injected #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY a Waters Acquity UPLC BEH Amide column (150 mm length × 2.1 mm id; 1.7 μm CH:CHROMATOGRAPHY_SUMMARY particle size) with an additional Waters Acquity VanGuard BEH Amide pre-column CH:CHROMATOGRAPHY_SUMMARY (5 mm × 2.1 mm id; 1.7 μm particle size) maintained at 45°C and coupled to an CH:CHROMATOGRAPHY_SUMMARY Thermo Vanquish UPLC. Mobile phases were prepared with 10 mM ammonium formate CH:CHROMATOGRAPHY_SUMMARY and 0.125% formic acid and 100% LC-MS grade water for mobile phase (A) or (B) CH:CHROMATOGRAPHY_SUMMARY 95:5 v/v acetonitrile:water. Gradient elution:100% (B) at 0–2 min to 70% (B) CH:CHROMATOGRAPHY_SUMMARY at 7.7 min, 40% (B) at 9.5 min, 30% (B) at 10.25 min, 100% (B) at 12.75 min, CH:CHROMATOGRAPHY_SUMMARY isocratic until 16.75 min with a column flow of 0.4 mL/min. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Waters ACQUITY UPLC BEH Amide (150 x 2.1mm,1.7um) CH:SOLVENT_A 100% water; 10mM ammonium formate; 0.125% formic acid CH:SOLVENT_B 95% acetonitrile/5% water; 10mM ammonium formate; 0.125% formic acid CH:FLOW_GRADIENT Gradient elution was performed from 100% (B) at 0–2 min to 70% (B) at 7.7 min, CH:FLOW_GRADIENT 40% (B) at 9.5 min, 30% (B) at 10.25 min, 100% (B) at 12.75 min, isocratic until CH:FLOW_GRADIENT 16.75 min with a column flow of CH:FLOW_RATE 0.4 mL/min CH:COLUMN_TEMPERATURE 45C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive HF hybrid Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS MS-DIAL 4.60 (http://prime.psc.riken.jp/compms/msdial/main.html) was used for MS:MS_COMMENTS peak picking, annotation, and alignment. We use two different metabolite MS:MS_COMMENTS libraries (‘local’ and ‘global’) to annotate metabolites in our data. MS:MS_COMMENTS The local library contains metabolite information applicable to only the exact MS:MS_COMMENTS chromatographic method used in this study. The global library is MS:MS_COMMENTS chromatographically agnostic, instead relying on the pattern of metabolite MS:MS_COMMENTS fragmentation (MS2) to identify unknown features. Highest confidence annotations MS:MS_COMMENTS (MSI level 1) occur when a metabolite matches both our local and global MS:MS_COMMENTS libraries. Local: Our ‘local’ library is LC-MS/MS method specific and MS:MS_COMMENTS contains over 800 unique metabolites and 400 exposome compounds. The ‘local’ MS:MS_COMMENTS library was created from the analysis of authentic metabolite standards using MS:MS_COMMENTS the same chromatographic conditions used to analyze samples in this study. When MS:MS_COMMENTS the m/z and retention time of a metabolic feature matches that of the local MS:MS_COMMENTS library it is flagged as a potential match and then the MS2 spectra of that MS:MS_COMMENTS metabolite is compared to that in the global library. Global: Metabolites MS:MS_COMMENTS fragment reproducibly when a known energy is applied. Our global library is MS:MS_COMMENTS composed of metabolite MS2 spectra from several repositories which have been MS:MS_COMMENTS combined at the MassBank of North America (MoNA). MSI Level: All annotations are MS:MS_COMMENTS manually verified to ensure spectral similarity. The following numbers MS:MS_COMMENTS correspond with varying levels of confidence based on the data available: • 1: MS:MS_COMMENTS mz-RT and MS2 match • 2: mz-RT and MS2 match – MS2 match is not exact - MS:MS_COMMENTS roughly MSI2 occurs when there is a convoluted experimental MS2 spectra where MS:MS_COMMENTS the experimental spectra has all (or almost all) the peaks from the library MS:MS_COMMENTS spectra, but also contains many more peaks (likely from near RT or mz features MS:MS_COMMENTS allowed through the Quad) • 3: MS2 matches above 85% similarity and with MS:MS_COMMENTS visual conformation • 4: MS2 matches but stereospecific structure cannot be MS:MS_COMMENTS determined o Ie: unsaturated or oxidized lipid chains, peptides containing MS:MS_COMMENTS Leucine or Isoleucine, many flavonoids, sugars, bile acids #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak height MS_METABOLITE_DATA_START Samples SEVO001_Neg_128_QE1_HILIC_023 SEVO001_Neg_221_QE1_HILIC_017 SEVO001_Neg_1741_QE1_HILIC_027 SEVO001_Neg_1742_QE1_HILIC_029 SEVO001_Neg_1746_QE1_HILIC_013 SEVO001_Neg_1747_QE1_HILIC_037 SEVO001_Neg_1748_QE1_HILIC_039 SEVO001_Neg_1749_QE1_HILIC_011 SEVO001_Neg_1754supt_QE1_HILIC_045 SEVO001_Neg_1755_QE1_HILIC_015 SEVO001_Neg_1756_QE1_HILIC_041 SEVO001_Neg_1757_QE1_HILIC_019 SEVO001_Neg_1761_QE1_HILIC_051 SEVO001_Neg_1762_QE1_HILIC_025 SEVO001_Neg_N1_QE1_HILIC_053 SEVO001_Neg_N2_QE1_HILIC_043 SEVO001_Neg_N3_QE1_HILIC_035 SEVO001_Neg_N4_QE1_HILIC_049 SEVO001_Neg_N5_QE1_HILIC_047 SEVO001_Neg_N6_QE1_HILIC_021 SEVO001_BK_1_Neg_QE1_HILIC_007 SEVO001_BK_2_Neg_QE1_HILIC_031 SEVO001_BK_3_Neg_QE1_HILIC_055 SEVO001_QC_1_Neg_QE1_HILIC_009 SEVO001_QC_2_Neg_QE1_HILIC_033 SEVO001_QC_3_Neg_QE1_HILIC_057 Factors Sample source:Urine | Disease:NA Sample source:Urine | Disease:kidney stone Sample source:Urine | Disease:kidney stone Sample source:Urine | Disease:kidney stone Sample source:Urine | Disease:kidney stone Sample source:Urine | Disease:kidney stone Sample source:Urine | Disease:kidney stone Sample source:Urine | Disease:kidney stone Sample source:Urine | Disease:kidney stone Sample source:Urine | Disease:kidney stone Sample source:Urine | Disease:kidney stone Sample source:Urine | Disease:kidney stone Sample source:Urine | Disease:kidney stone Sample source:Urine | Disease:NA Sample source:Urine | Disease:healthy control Sample source:Urine | Disease:healthy control Sample source:Urine | Disease:healthy control Sample source:Urine | Disease:healthy control Sample source:Urine | Disease:healthy control Sample source:Urine | Disease:healthy control Sample source:Blank | Disease:method blank Sample source:Blank | Disease:method blank Sample source:Blank | Disease:method blank Sample source:Urine | Disease:pooled control Sample source:Urine | Disease:pooled control Sample source:Urine | Disease:pooled control 1_D3-Alanine iSTD 517373 588168 673457 667548 714537 289829 695346 690119 607630 687736 521549 611411 869255 540047 607284 470790 573488 640865 571613 398127 379274 586101 574311 484513 647413 690169 1_Glutamine_d5 12050329 13332943 17745062 13200436 11511200 14183022 11787174 11298157 16437727 16246692 15580974 15678661 15409957 13933315 14699901 15521026 14867628 14241311 18576102 13815817 39816368 42084296 41336452 14393988 14335705 14757913 1_d5_Hippuric Acid 9434069 6099653 11016036 11409662 4323870 12138060 5331529 5173880 11326387 4863236 9622102 12141577 4518062 7595826 11346098 10548800 12461027 4515443 10429470 12153540 21024460 21400578 22411400 6059097 6966032 6114162 1_CUDA 3766494 2762005 3824608 4613682 1780832 813550 315780 2719097 1293253 958633 1741127 2684129 4047951 4349256 5118355 5416663 4515980 3625992 4653970 4108924 6745014 7054283 6692376 2122863 2083519 2192982 Ibuprofen .beta.-D-glucuronide 36402 69737 47398 139058 0 25322 347676 485796864 4917122 16944 12853 0 541403776 36597 48964 0 0 15799 0 1215598 0 0 0 107956880 110685824 112328064 3'-O-Methylinosine 359319 2790224 576778 1265114 436862 1346049 146359 282184 2156270 1333144 567193 715218 5102460 317875 282645 603483 345444 1424488 280906 449216 0 0 0 638784 951046 984350 D-GLUCURONIC ACID 47459800 64277588 8748919 23710098 23778134 31607430 40769140 67336000 34090140 36892088 19084994 20529010 61690708 12598035 5527120 7501498 9467735 17517228 14227216 9236353 4377 108047 225253 23338722 26149864 25725008 Glycolic acid 16314973 225952 12933368 25444098 53955768 17246874 51738096 15221072 28906868 24110184 6020356 25040346 14132854 13213519 332597 357150 20015788 134235280 6195372 6932026 128199 185353 244155 19522364 22468578 22798238 Pro-Ser 193676 102717 63454 304567 759724 357857 224803 424729 188402 264595 63149 250614 184225 22746 169741 73782 1719816 571621 101072 21698 0 5261 3561 255826 265400 257230 Sulfoacetic acid 100585712 145197232 68435120 172555824 153041152 100013176 208265520 99256808 167391696 169768096 128176800 223565312 181628208 46833060 36069804 55047024 102975808 183609744 49600356 74331768 31606 32129 29369 115575520 141318720 138656288 2,6-Dihydroxybenzoic acid 9809530 16345369 5823966 23652976 171818128 37245500 119153136 45482212 17201728 85980616 28817224 63974064 103701752 18283972 14299352 17081018 29206204 39162992 58643940 26856528 3550 5016 6614 60926944 54307772 52560476 3-Hydroxypropanoic acid 5215543 650496 4889064 4622666 12066255 3696497 2362522 5673693 9176461 3981126 9129411 4895924 4448160 2992218 2170172 4207764 8139950 13905393 2680650 1867073 119187 128135 117235 4798878 5738753 5257052 2-(2-Hydroxyethoxy)phenol 337188 234032 12065 189287 1146864 118608 189849 0 42111 429668 3443636 58550 0 1561669 901578 91091 20555 194694 6518849 4778407 0 0 0 1030354 957370 880696 Piperine -CH2 +3H2 +O (hydroxydesmethyltetrahydropiperine) sulfate isomer (1) 44739248 81254 21987618 547844 36569204 512713 121592456 46843572 0 24178334 1271596 304135 55087996 52273760 6673721 21814418 6658520 0 108405 4730658 0 0 0 22970728 25396036 23763172 Guaiacol sulfate 235194176 92429760 26305256 88303304 151426816 89993264 141737168 199726464 56594348 100538664 175496016 37250680 160946976 183936592 75542640 21538934 39623900 181670880 145023568 133224600 85083 74748 61912 122886688 124109440 122293472 2-Methylglutaric acid 12898415 37125628 14940763 19253654 37725364 87175448 41615144 40037148 53065336 78912784 30431300 82864456 21749312 28600512 8713337 8422848 28482004 34998308 8505119 13353773 41758 90869 78611 33096892 35424504 37103128 Riboflavin 0 0 220191 17551 1039852 214813 81217 0 273255 235018 710665 422350 0 72945 111457 320320 258704 254069 85354 0 0 0 0 188119 290387 219692 2-Hydroxy-3-methoxybenzoic acid 527711 152216 28596 209259 1469118 498330 925875 2076536 39518 376358 1495644 37734 1353079 4831701 610084 74727 124783 936608 3194818 1486348 3580 6644 4173 862585 915583 814985 L-Threonine 22054732 5030610 8766963 31473340 46557472 10231822 22802738 8159623 22826958 21586850 8507981 16714574 21528094 10398033 8675530 5171468 19005690 31618884 6923751 7833104 191134 181534 111282 17504532 18153234 16981192 Glu-Lys 536878 107072 0 105286 892737 55998 1114015 398437 511767 338135 82990 543072 215163 150907 225932 82413 109686 1189827 126539 62275 0 0 0 326111 335592 287142 Azelaic acid 22756496 12990241 31300342 137815408 113941520 46448220 370573984 20528114 7414596 223267040 32838458 55871988 531003552 30454646 49765308 89288656 127540480 228955008 116078416 32939456 595622 1386464 870393 145235824 138497952 130240936 Ursocholic acid 458307 202719 151143 478191 634731 504636 0 0 1563902 1990918 27518 898099 470810 104899 29130 80319 114038 25765256 32677 41537 0 0 0 1504715 1700506 1676603 2-Isopropylmalic acid 140375056 23724020 24185236 22538354 438029216 21710150 16552480 22460650 9400776 9717547 15457760 21514716 105768072 12589096 9227978 13394968 34211952 39054292 11560589 12123446 0 3658 3628 54967596 52822536 51441512 D-Psicose 1135550 3432954 2154841 2013137 3238986 4831762 3158812 1982533 5525134 531945 2208687 2647976 1572029 1820558 872233 11067122 6063600 1226355 1643566 5103435 3992 0 4398 1741464 2673088 2370485 D-FRUCTOSE 3781717 17036026 4021740 1752131 14470602 64965696 7674299 9281891 2169405 5957210 2319855 2301944 10318138 1666951 2642994 2267407 1427415 3466766 2463404 3626925 50619 271390 539521 7247899 8074322 7798431 N-Acetyl-L-carnosine 18942864 16274889 8266862 40456788 78717040 17170548 49249616 32043358 43925700 21851332 12506079 23792380 15523272 19739728 10781470 14789843 56854544 45432048 9737858 29295250 0 0 0 26265658 31958384 29459450 L-Cysteine-glutathione disulfide 70014 91375 160042 48437 210741 19902 254074 113771 616916 179167 95872 116929 104684 34464 52417 46016 48261 171389 49301 25271 0 0 0 123896 125669 147018 Guanidinoacetic acid 6755444 1812234 7884231 8078868 28450866 7418088 5297880 9663135 2499994 19757642 7314617 21879028 13095946 3815944 6415864 4929686 12871459 32803160 4663580 9467694 0 0 0 10821825 11984930 12596026 Asp-Ile 2505565 2473506 532753 6711794 5116530 5155704 2972112 6983215 2196138 4258936 1097526 2009570 1927744 882584 524284 704643 1613657 8485680 1160181 645041 0 0 0 3194394 3040363 3001294 4-Nitrophenol 18689 72580 196114 2259382 121022 100059 82359 0 104796 64708 465377 160437 186233 49622 707568 1114383 894361 99392 597922 623574 277204 395598 325560 85802 72736 41850 2-Aminophenol acetate glucuronide (?) 494348 22324000 0 28378 15736277 60968 15464153 3987601 41250 4455659 613378 5886683 4288492 1057690 1731450 395147 303927 581320 3412984 4153520 0 0 0 5377020 5863814 5689318 2-Aminophenol formate sulfate (?) 630570 645270 669356 565690 1210555 786952 1887377 731446 2168546 2633770 101879 2451392 2170908 219949 134049 187257 209371 1303852 157806 33470 0 0 0 478526 675931 432560 .alpha.-Hydroxyisobutyric acid 25931246 25119120 30165156 43160744 61351184 37763636 34821372 46853948 58522472 62815944 27665272 42611048 27899418 20907192 8683578 13837573 24523970 69584816 14230956 24478676 3202 19912 19518 38038264 36415928 37709720 3-Indoxylsulfate 714839360 1053655232 377784288 827415232 1114863360 1359271296 768722048 697521600 692548416 1213189248 713950208 1439057664 606674432 654073600 526285024 439315104 307948416 1025380096 361518400 719887360 328230 236643 263223 809154176 878029632 846426304 1,3,7-Trimethyluric acid 8245664 193007 414287 2306367 20095316 6479129 97038664 34801648 23293 1442916 48459676 1227686 6108678 64185344 15127701 1776653 17215842 6790702 42060824 48994348 0 15314 24841 21295718 21109144 24560022 N-Acetyl-L-tyrosine 6266682 7234550 3725054 2949476 14000928 10713038 14591091 15749934 7069340 12177305 1705925 13171689 7277924 3288193 3070196 651692 1787147 6258071 1805278 1126152 0 0 4055 6623924 6398584 6477723 N-Acetylphenylalanine 1797880 3935572 3004287 3864720 7081752 11466341 7436016 8946910 2576507 5277912 4867739 5073486 6109154 3259812 3261996 503684 2727878 5133464 5475408 2809273 0 0 0 5254687 4966779 4226695 2-Hydroxyphenylacetic acid 31311668 12403308 18043856 43447636 52833856 38991368 33988388 12786543 6696560 34504572 22858728 32038730 28102318 21053490 14026538 20387176 32448400 42646128 10897626 22817200 2911 16752 18182 28554712 26152166 24626088 4-Methylcatechol sulfate + glucuronide 651234 1464019 0 19724 135865 177015 61838 2419990 0 30544 30534 76583 43548 209415 69208 334364 16072 154360 38496 90728 0 5536 9364 114038 78719 96879 Resveratrol 4'-O-D-glucuronide 0 161397 0 0 1623331 0 0 0 0 150861 38589 0 2843254 0 0 40172 0 0 0 84303 0 0 0 276307 292861 351837 3,4-Dihydroxyphenylacetic acid 2205756 338769 343889 249214 1052472 216846 659525 327401 518892 729839 956641 348606 415384 713216 257494 45767 96958 513790 458676 1499087 5148 3602 6160 637873 732389 693387 3-Acetylphenol sulfate 2373086 2169980 195833 2769536 6676710 2095832 9767816 275971456 513508 4035210 10594359 2255459 20016020 3984542 3093431 5368601 2106142 1924806 12528174 10090722 48091 42864 58812 20132180 19762112 20732852 4-Hydroxy-3-methoxymandelic acid 11813537 34077800 7089336 20106248 37042844 24304380 24258358 17397296 42796656 30447142 16891592 21879544 45849400 11536176 4411606 3745047 13970370 26640060 4965815 6314324 0 0 0 19913800 18212280 17882878 Enterolactone sulfate 978788 65912 116618 393155 1823814 691026 921031 580672 65013 20459876 82633 330652 2029773 584118 5432434 2122606 215436 22169 1449646 1110941 0 4151 0 2295122 2200282 2201538 3'-Sialyllactose 2504270 9311786 1526233 4904153 4479134 5808168 6447248 5991577 5230662 3716328 2356822 3574064 3182916 2485024 584797 1103481 1936584 4514414 1469883 1579755 0 0 0 3667788 3523005 3635231 Ascorbic acid 31889662 9408065 778015 4972625 13657965 10750201 41289140 28329702 9666073 8596228 4240565 19141592 3654218 4993288 895049 829894 2462644 7863760 2265217 1323749 0 0 0 13158375 14766365 15094565 Asp-Glu 1151254 1366875 649461 1703899 1440570 1091461 2100035 1203867 1841094 1672374 817246 1289367 2413112 1000994 428375 516438 701122 2434228 488870 563074 0 0 0 1136522 1329872 1269088 Aspartic acid 944200 5198004 256294 1126242 1589972 2736052 1943020 1991624 1046093 2780628 1820754 1865318 1464918 311750 417110 647697 858255 1139072 285997 424104 9064 46682 30700 1289079 1563784 1519584 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid 2758090 5347702 3421849 5070142 4821870 5007709 7052556 5774323 8543974 5090693 3793336 7871449 4228747 2847183 899264 1760331 2824788 6494944 1574560 1332858 0 0 0 4036903 4918004 4940362 3-Hydroxyindolin-2-one glucuronide (?) 1416176 1699390 288397 275142 1416198 1660744 1556956 1519268 943784 2398035 360104 2361310 425322 1735423 347679 304865 131805 1103243 34296 505085 0 0 0 1179446 1152114 1231790 Phenylalanine 4353063 1534462 2033642 4578538 7132020 3531690 2104889 4148941 5719912 3077777 2167383 3357294 5874592 1948101 1085191 1361517 3017352 4808376 943652 1197560 17335 8440 9595 3242858 3871080 3218358 Asp-Val 1042890 1053590 283861 2682398 1967330 1388486 1240510 1569323 928674 1099651 546313 1247712 1097273 490847 258177 400143 679648 1709078 467444 342778 0 0 0 878355 1032772 1069000 Carnosine 2571025 177758 398207 1280954 25400726 829003 1510225 5238760 3375020 1568572 872631 462132 9614368 958515 7588050 661788 8624511 11395327 2327884 554422 0 2880 2728 4243214 5596665 5304954 Daidzein 4'-sulfate 253532 70946 118688 15578831 53134 127232 1498051 123082 132524 160284 58928 164393 311214 107603 67310 1008959 107244 4631152 140311 131930 115463 129689 158043 974294 914982 976234 Phenol sulfate 237191264 1216188544 400716128 383397760 209020688 267391744 151873312 460584992 1938051328 417922464 156739712 596276992 458635072 177117008 131188184 540061440 581400896 213124448 212528896 498579648 331350 194636 211716 499117120 515882688 485977888 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone sulfate 750127 564816 4342296 115713728 35783544 817283 10838634 123190248 0 9485170 1132883 0 23806244 799346 679810 471448 1441328 946620 1469757 1407128 13321 37976 20230 15285455 16757336 16448253 Creatine 2920935 2113379 2402993 2447368 2919140 1555282 1424981 7898778 2814402 7626508 5346874 21960008 1469364 667890 5619224 513163 2809678 17021006 118196 746462 2657 2922 0 5099844 5109784 4990420 Sebacic acid 25156044 11809391 27760602 169663600 42750552 56941688 24418170 20966908 9650311 66157612 14807180 48715376 43568016 31518546 19259000 44934320 45944280 65849444 14128769 13741357 99717 196954 120080 22748342 23263848 22972936 Sucrose 1805172 3633343 432239 3700264 6966078 6512315 36102600 48738856 6020591 494024 16990968 4205526 8083492 4690280 329489 1072444 2780569 3814259 703091 1880396 130229 107380 111775 8267800 9104349 8804997 3-Dehydroepiandrosterone sulfate 896282 770041 4979993 53902276 759799 1393460 1290858 0 1671561 494952 318466 6972216 76505 1288507 594897 1907339 9962460 43654720 1804189 461112 0 0 0 5342094 4812223 4986194 N-Isobutyrylglycine 10802101 18220742 4257250 13263831 33511992 28089036 24417924 33356116 12249328 44043032 61421812 66301076 35015704 6435210 6370424 13529451 20115226 31197738 8495044 7435370 63142 131713 134208 24363962 24207982 24941118 Creatinine 264335152 345753536 152876528 318667392 431200960 278782656 250371600 252486208 338034784 270159488 228086272 226967312 180526656 175385088 112693704 178388416 304631200 347317664 131674496 145252784 25746 678218 609992 245036160 260608384 244394016 Stercobilin isomer (biliverdin +6H2) 10070 0 70474 0 214079 0 408975 0 0 418422 0 0 0 217462 811532 62973 0 0 148540 192541 0 0 0 114498 162921 144268 Ala-Ala 785524 1339971 156772 1722054 1026583 731402 2482792 2054684 495532 596297 382966 384475 844446 453808 372844 608612 2692696 681945 160565 248008 19950 23521 11044 975071 1084394 939002 Naringenin-4'-O-.beta.-D-glucuronide 147434 2673900 0 754300 252814 250947 288968 2034586 48356 238213 131496 77945 2373260 1557219 64669 41567 52366 204856 9680 45861 0 0 0 593828 613689 626566 .beta.-Glycerophosphate 4866139 10533997 2729626 5627727 3068770 6981211 9603151 8722027 11019069 5209187 4056558 6620304 2892759 1769159 1069464 3092899 3145536 5137306 1125466 2697954 24030 30858 28997 3951508 4341422 4431614 Carboxyibuprofen 1655648 216826 100650 189076 223048 0 263883 457552512 1283639 83634 357599 0 315966400 294348 297671 49089 58678 0 535638 3386496 7034 16731 74429 126792000 118343792 116308168 4-Hydroxy-5-(3-(sulfooxy)phenyl)pentanoic acid 1082759 10526398 182945 1998974 414030592 0 5089322 4434260 100996 7294039 276076 9796038 33929016 7724184 3143383 287913 27858040 23228348 423890 474375 3949 4055 5705 69905840 70124408 68475280 5-hydroxyphenyl-gamma-valerolactone sulfate 49319 398692 12234 1172025 73741168 25195 0 327216 14873 30644 1027637 634951 1494085 362056 392339 20548 15917074 1143195 327601 253668 23105 23281 22193 6374208 6157802 5762252 Uridine 4372107 11169352 7798018 6397618 9971903 13116975 5488527 2121706 5266921 9022334 8951865 13694894 2822772 3876498 6910852 6099097 3905006 26029280 2748853 3835806 0 6130 9620 6170340 6754248 6814837 Mucic acid 137089 1843920 429163 121042 98991 127287 180248 439714 511896 302469 153158 566837 702478 125505 135679 190219 132245 429694 112755 170472 0 3429 6667 425457 325937 305655 Glucaric acid 1475964 33145002 7886322 2405792 2244004 3687804 11026727 8211705 10607764 6985570 3670848 9695852 9818848 1690436 3572706 2807652 3978414 6444754 3090200 2696701 0 2677 2695 5334508 6939374 6167703 Phosphoenolpyruvic acid 182707 1194065 51915 194377 36417 369365 255718 379200 295444 179343 269891 447559 929724 9624 34546 68397 154415 135874 36259 147979 2970 4963 0 134729 204801 242877 N-epsilon-Acetyllysine 9062206 1576398 7892640 15133211 15554431 4995762 14505206 10719157 14447786 13366687 6846823 10188404 15442616 5412540 4011871 4285702 10195212 14433063 3924769 4992658 3547 5108 3313 10314327 9808721 9677935 Indolylacryloylglycine 3861266 7108912 1262186 2589828 36137420 7563602 10653572 26596144 118691 9072544 1604912 9175822 28430350 13591919 4554628 12135782 7934324 25956176 11725694 7978814 0 0 0 11106414 11339429 11511581 5-Hydroxyindole-3-acetic acid 405090 460313 200018 750064 574495 287082 317252 917466 160193 261922 481734 579716 588325 648171 383464 325778 398208 345655 533213 491572 0 6077 6094 459076 446550 372016 4-Morpholinopropanesulfonic acid 1790747 5248085 5996094 4676526 15752379 12159575 3373682 7865769 2215290 3651730 2508690 7356445 2134926 956286 466900 1965854 9212388 3977792 869815 829993 3320 0 5520 5000108 5333026 6082544 Asp-Ala 2607503 2584576 576554 4830798 4795407 3606323 4502647 4093694 1713907 5067913 919158 2035457 1954742 719605 1066564 739796 1611688 5735730 1106896 569710 0 0 0 2569402 3077443 3119688 N-Acetyl-D-galactosaminitol 13524072 7472238 10724901 9275245 9992420 35758924 9828480 12306937 23501336 15218952 10430809 37429628 28064114 11097460 3990870 4003772 8217784 22119264 5769514 5675669 0 5609 11629 10431589 11560611 11180552 Asp-Ser 1933022 1767062 287568 3578897 3251652 2205616 2351767 4854886 1614328 2182782 825491 1375956 4499860 875505 658500 633891 1196428 2801806 813149 553618 0 26151 37419 620854 923995 889781 4-Ethylphenol sulfate 20915428 566930 2411400 8035060 12869763 2304117 65643008 5762143 1984657 18712826 19075720 7430942 2651046 2703448 2520312 118122848 2621926 714084 2083508 61794036 4830 0 0 16073230 16019585 16577964 N-Acetyltryptophan 1265537 8172012 9850619 3232057 8322818 25204496 6378663 6710588 11178612 8785012 2304308 27782588 9089573 7054672 4252122 2590265 2941729 21625834 2370133 3117415 0 5996 5588 6571095 6820928 7582116 Mannitol 236553200 270442208 15684424 93014040 621487232 97259208 134335152 749927040 218434944 260401312 57817476 52933924 190470976 85130560 38207432 35109604 91039720 91165336 29236618 39837960 336782 1383840 1472454 170642624 178599200 169355968 Xanthurenic acid 1471831 1246133 2088633 3685088 4142358 4431596 1287861 1986557 1145594 3284114 3659387 1210995 4796796 1401654 1403279 1643842 3277607 3522078 1293131 2380176 0 0 0 1405578 2997796 2844110 Hypoxanthine 89518120 364566336 166286656 85673216 126687336 102658144 100364976 42401268 263168288 350939808 247621360 297280032 104059680 232075120 116092224 112160552 102134208 541951424 49168384 523944128 14698 71381 99846 182617344 187695008 207659344 4-Hydroxybenzoic acid 2405766 377180 443524 799351 619838 625544 6404128 1822537 516657 862679 380709 827488 24525112 395955 363258 354014 334057 998851 953671 2004898 23509 48632 69047 2149482 2379954 2503706 6'-Sialyllactose 322391 1252759 0 372530 464257 884547 753081 859487 805985 377916 300424 351283 429138 423968 66130 109094 197110 682638 100369 204929 0 0 0 371040 494183 516635 Hemistercobilin glucuronide 680350 0 0 0 1488515 0 4023842 0 0 6595913 0 1040393 0 332993 301006 0 0 0 0 24986 0 0 0 687287 630730 668726 Hydroquinone sulfate 420247008 212303920 87865464 427361824 714332864 209675840 648875968 641766976 230210336 904966336 770833920 279866656 544598720 700881280 401350144 180894592 210941520 652764416 677353536 654275072 122559 53956 107907 491400928 504996928 502414496 Asp-Asp 1551935 2389288 1034539 2308326 1432949 1262791 2573325 1606754 2401700 2041796 1150332 2156596 2843572 1217320 688585 715499 1579308 2887768 745714 773360 0 0 0 1241105 1307162 1420563 Naringenin 225875 385411 15766 2211989 73994 14577 15351 2314555 0 40743 762604 56857 265153 410534 0 0 0 0 48146 29255 0 0 0 251553 218095 205772 Glycochenodeoxycholic acid 1316982 62019 0 16166 169852 186779 76469 534441 0 1008817 578294 28979 418461 293097 428158 261822 212544 84341 294396 217221 0 0 0 277233 298982 345150 D-Pantothenic Acid 16286172 15362324 57522224 35165420 331941920 63298532 39080668 39246472 63586272 170652976 87917296 110535552 171968864 19144876 23095752 19593064 44151652 157030368 29347472 16599984 0 6825 7650 86804880 87829248 93167240 Bergaptol 0 25954 33772 3268032 0 39954 0 145316 0 53283 10378 0 669817 135082 0 20464 711035 0 12450 0 3513 0 4722 131269 168273 162011 2,3-Pyridinedicarboxylic acid 615601 2955836 140414 239825 261045 345308 312958 656619 693947 463704 190985 487673 202943 152670 39303 108450 133486 244059 63663 272896 2518 0 3333 679282 232503 229825 2,3-Dihydroxybenzoic acid 17988572 41297840 11197180 80837880 245603616 205458560 184581856 119391744 30278898 180106368 43184668 59241948 144808368 40647084 66811196 66253696 34890464 138067360 100995096 47147976 5493 19729 18858 115687280 117947976 111069600 3-Methylxanthine 263829376 85775472 27910370 142349440 281185792 408730144 475056480 135130176 53698148 38151168 1661723264 161131152 119454704 745215040 269028960 53021552 417014368 116674112 187425808 876329600 3092 98478 143874 291516896 305732128 271061952 Asp-Gln 885688 1487405 232419 2443245 1234472 1122053 1854785 1394643 1037673 1554175 450756 1274628 1150487 613210 308259 356897 731479 1738572 533752 483361 0 2714 0 894393 848823 918746 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid sulfate 7135898 4245142 31478602 41644160 101759344 14298613 50509872 150281728 784049 24273526 2091989 16763058 117370856 55552336 16635761 2755870 24191066 51006516 3097740 761787 9616 0 0 34358136 34007792 34403664 trans-Aconitic acid 4122747 4003784 5300036 7066228 11044934 7245909 9382855 9247999 8803292 7946976 5945410 6977820 8185644 4905305 3010126 2066970 5328010 8912198 4610108 2511202 87172 93232 65224 6335716 7662994 6795720 Lactose 629637 1585800 298868 673958 708260 2365714 1153544 3618234 1489632 521203 1404635 525217 553925 610417 97811 412064 361198 721580 1786451 235132 0 0 0 961334 984138 979090 D-2-Phosphoglyceric acid 200657 679911 265932 85127 175064 290320 436903 888574 221897 437532 786798 322841 66824 16579 84689 176271 193796 125041 148979 172802 10034 4740 6125 127819 90749 101769 5.beta.-Androst-1-en-17.beta.-ol-3-one glucuronide 569038 748630 587175 2584363 1384191 1085779 657926 775569 1805158 930226 421782 1022709 522766 798319 324456 569177 1746666 3310140 558013 590295 0 0 0 1073457 1118262 1125932 Kynurenic acid 15721515 24352896 6178122 32867302 54538432 51923668 145392400 58580708 15527875 16884138 14062669 12563496 37772124 16096203 7419849 9705632 22218842 27563226 6531502 12459705 0 0 0 29022550 30796630 30122312 D-(+)-Arabitol 34535492 84594264 49375748 67246648 178818640 37463812 121905528 50088628 133631008 95895168 28566592 65446116 37951432 57932780 8405927 16314248 53247492 123972800 7892580 12936197 8863 198776 287637 72657736 62324556 69670040 Glu-His 290889 46179 0 56518 729544 19755 844170 231217 227027 241180 36317 339233 122784 115399 172225 68692 74876 924313 159255 73640 0 0 0 268181 218749 188159 Carbamoyl-aspartic acid 2292535 5105028 245644 568279 781106 328311 1493595 1105078 715102 536357 338780 626271 626010 478600 559127 728499 320932 531074 273520 1713666 0 0 3385 2584930 496082 559630 3-Hydroxyindolin-2-one sulfate 50591536 49984360 29242982 68227192 142658816 117220808 48872284 4432308 8408554 403551264 57986640 248133216 27838720 57607356 27425116 27052192 3396644 123047768 27639610 11461792 10905 4822 18409 33874144 33271608 35122588 Histidine 120120432 7520049 93290544 195900352 313706112 34482648 117726904 31062652 227004096 89319464 38969092 89033680 99216512 43977988 48680332 35617076 100038800 242191232 36598772 44222096 10706 181807 108750 106869888 108918840 107823264 Citraconic acid (2-methylmalate) 168631 11708628 2195644 4230088 29794276 6177558 8442892 156615 354031 26499224 82287104 2884903 11912353 18154396 21413218 1599873 1783525 3895062 80365344 30163654 66162 270391 229004 14260986 15528960 16315826 Pterine 1026883 904209 417100 929521 795311 483705 490854 413260 481958 933051 667964 1016278 639020 258710 372519 451152 749112 1880462 386907 1634418 0 5224 17120 647181 669527 810194 2'-O-Methylinosine 345336 28603 343615 1031235 207310 308273 132016 259334 912716 639825 486244 237977 4493757 210049 282645 278649 267345 1071854 57799 269547 0 0 0 663476 589069 643145 Taurolithocholic acid sulfate 523174 157229 224888 124653 1271905 275986 418957 171341 0 2862191 722628 99358 49570 241111 398352 347901 226273 66960 330032 239668 0 0 0 322211 301490 370781 Asp-His 1122946 647456 60315 1369762 2095728 1810645 2117842 2058903 1408868 1972550 521848 1283687 1759039 591530 491936 428209 1024205 3280599 715984 561143 0 0 0 1300441 1213439 1213162 Blood Group A Trisaccharide 10120 14210 0 43098 300231 614347 27564 730767 1279092 88458 0 28484 147547 0 0 0 417828 25350 365423 16349 0 0 0 164045 185043 233856 Sulfanilic acid 761878 69294 314668 26327654 303486 28392 1619529 91230 2633794 56092 77937 314561 0 51250 38360 35101 35056 245359 26549 235245 39191 34342 27713 612465 853424 786491 L-2-Hydroxyglutaric acid 27626082 79331000 47356076 50130132 54661740 72973552 70765344 74572392 53360248 63902932 46325724 63030424 82966056 23095616 19347794 11975414 26570148 70831696 15988101 24214246 3545 109223 206911 37463460 62597016 63650632 4-Pyridoxic acid 21465486 47494232 23279222 90412768 467619488 46448416 46478296 37456096 40512684 92801936 59879792 67433632 3819425792 23257730 23266840 16485914 27916332 44443424 47922316 25260742 3288 8644 160271 935082240 832710656 838839680 Suberylglycine 405617 4671982 885207 5974614 3766717 1346762 3181260 9115606 3271575 3469320 1407940 4251622 672939 1932726 336102 1404189 4278315 2534812 532477 71686 0 0 0 3615253 4032672 4299066 Oxypurinol 279845 528994336 133273 147178 0 86228 43763 18143 96567 45107 58879 157885 23382 1285569 34378 57677 78206 24806 50763 845344000 32611 83640 50202 134473168 143670928 147515472 Homovanillic acid sulfate 14583886 84414016 16545561 36569196 60347032 92894136 50730456 66973964 65048016 78744136 29776114 49859140 100907024 25461008 6204306 11568784 21752496 57490020 7741266 19081048 78322 64358 67245 48580092 47210728 48240064 3-Hydroxybenzaldehyde 1324183 886187 1027322 1487100 2643719 893651 1509784 128006 156102 4008523 499946 1239564 1455398 1432610 853396 1540927 892665 993289 609076 1022656 51384 98264 83523 1320030 1020889 1139528 3,4-Dihydroxybenzaldehyde 1187575 3251446 830100 1870388 3540072 2495176 2928286 2039065 4299049 2925628 2736706 2053929 5138175 1060066 510476 745132 1482244 2631821 881149 617111 14770 42093 55074 1988594 2038390 2115096 Phloroglucinolcarboxylic acid 147724 16532051 117806 3268363 4190049 16057835 7953238 19413072 1211914 18273976 348872 12474638 43737648 337608 74838 257853 324906 18294528 519629 512070 12707 7976 12501 8191402 9751946 8922144 Catechol glucuronide (?) 5424819 618646 60251 530101 7555311 207478 2529662 1631824 639646 1845968 9456388 862007 1201367 5821934 1692607 147118 83311 1541073 16135626 6583362 0 0 0 3302642 3217484 3324298 Homogentisic acid 10069898 10648964 7972156 21162108 24023618 27540674 44928208 20653848 14248549 29209890 8246266 9285730 34008032 2944082 16417228 5623933 30598146 31532858 11282858 19850752 6109 9298 9248 17830318 17030962 18263418 Acetaminophen sulfate 1918106880 5540024 49862644 36785332 436619392 3219592 1862762112 2486899456 2621072896 138091760 2965458 4989804 22762762 9035092 4926502 1422165 6934685 4277360 3324092 1678301 276687 291874 454619 1458814464 1478412288 1466722944 N-Acetyl-valine 60829540 45891868 15685502 36636488 69405560 41985684 24262082 328577408 112372240 31636484 10689442 58646536 49528948 25116640 2968446 19483152 20592502 95247864 7021566 13642223 86688 166464 141569 60666092 61176728 61340304 DL-Sulforaphane N-acetyl-L-cysteine 0 580473 600494 0 1211270 0 19954 36181 32506 14276362 0 786638 0 0 0 2601797 1750212 866165 0 778379 4640 0 0 1383013 1145934 803619 Gly-Lys 606236 34823 359335 330609 961514 995347 1196273 605226 1030596 980232 403587 833046 1003708 519144 256531 488621 599961 1325750 290004 354632 0 0 0 631518 678700 643599 Baicalin 0 559674 0 20603770 0 0 2270894 0 0 0 137367 0 428078 0 0 505966 0 23706510 0 128213 0 0 0 2560115 2714566 2245495 (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid 3935368 1448467 282683 749706 7509733 7515993 13609594 6428414 2757119 26476228 369695 25572470 12922462 1083647 1814862 1312502 1721746 4261592 881251 1130622 0 4673 3911 6298394 6614236 5516028 DL-Cystathionine 2893600 312972 348375 428924 4279910 2896328 4293411 1697264 2301820 21987892 1404328 3089242 1964844 1766059 1550718 1399124 13240194 3087199 317520 889404 0 2195 5236 3673177 3971216 3992748 3-Hydroxyacetaminophen 36462400 74067 72206 2594708 3307334 551094 21973888 21764750 55273876 2704680 408575 1057792 1645966 237542 735227 28884 31210 1024329 1873233 75697 2929 12784 39832 11498098 11900881 11614056 p-Acetamidophenyl .beta.-D-glucuronide 92292992 0 28669 27222 2011884 0 59108456 120325920 128448904 208596 41432 17782 0 15451 12178 0 0 0 107517 57386 0 0 0 31036464 31641208 31763612 Uracil 7232556 9214456 10267871 20658024 20653118 10586568 7684738 3316919 9895088 27165968 19417728 16224612 3733194 7762820 11086086 9929021 7369621 45914520 2844400 9489772 25104 41729 39149 10875798 12024380 11591936 Ethyl-beta-glucuronide 265181 1198853 35983 409486 8764453 1068474 230673 391558 535798 385966 229409 189631 19190418 210804 2563394 101882 155753 125667 98257 2903670 0 0 10431 2033958 2298164 2054904 Piperine -CH2 +3H2 (desmethyltetrahydropiperine) sulfate 12708113 0 7469840 228966 11989630 88960 12289819 16128232 0 5348750 162818 34772 10740572 16888148 3712644 10889200 3307248 0 37601 1304105 0 0 0 5741626 5756209 5885500 2-Aminophenol acetate sulfate (?) 1623690 204508624 880978 3363642 51917768 1197456 88207040 457131040 466730 52724176 1890867 1010203 62474140 28069144 21075310 2891555 3717984 8976783 10398929 564297 28195 18478 30644 59877588 63665888 61130784 3-Methyl-L-histidine 28263838 81401520 39651496 58700236 142271744 129557000 52173500 24533222 114525016 84597984 145421552 123514688 6514746 73697328 97472840 16864316 495415840 47444012 7282755 16270053 5761 67937 89687 97233080 96107088 97611352 Glutaric acid 4942632 3235166 2659519 4948040 7575428 11148439 3988382 13627749 11479668 3951189 4895732 15871055 3229019 2966249 2328025 1932223 1903788 11500453 9730450 2941060 75873 116479 101612 5257558 5630060 4122812 Phenylacetylglutamine 1363534848 1085611776 265961120 405549952 1653640960 1606444288 1792916096 1956724864 1119793280 1729429504 729667840 1887422464 675121792 715127488 411892064 197242896 209777600 1393593088 499598528 321319424 87528 142491 145767 1273827712 1250019968 1335665920 Dihydrodaidzein 40692 305120 99659 2623787 498930 126852 456101 0 253983 565584 324232 27561 84001 214832 107469 74734 27337 368962 354178 27192 0 0 0 68670 62281 56501 Chlorthalidone 50374 33829848 36160 43231 36902 27398 23354 0 22682 0 37541 47958 61505 25705 34433 106807 47071 137414 51080 19504 64960 68177 59498 190573 218778 387735 2-Hydroxy-3-methoxybenzaldehyde 1117792 1359028 1012197 1567875 2230847 897620 2666194 2420107 2199410 4205122 1285440 772880 4698162 7647052 923650 1572863 1149616 2100624 2404725 1079540 3481 16826 14964 1932836 2141487 1909041 p-Cresol glucuronide 1218244096 491112704 17389152 72684992 860885312 707230976 1221323520 1131619072 284516992 642131200 216132976 1842983936 45180956 297444992 39723904 5918255 5147954 578450432 33600292 36706136 0 0 0 641024320 714502528 707986176 Threonic acid 7493262 22880596 17064038 15359288 16509951 21034578 44886300 28331158 32480250 35911184 3364130 25562746 221577888 12319422 4463688 7397676 14050804 30698000 16204684 4326424 9382 94560 101422 21526672 18718914 19702252 Salicylic acid .beta.-D-O-glucuronide 6800740 130726 90558 78841 187465 286987 104963720 10848221 245665 119100 53608 51353 9419496 0 36720 137281 0 190491 150089 615382 0 3551 0 6358774 6518692 6524384 Glu-Thr 2045916 313002 767338 891286 3441006 449217 5117928 1670749 1661820 3076676 387059 1338478 802266 872541 575988 261041 637358 3101339 738302 509923 0 0 0 1516839 1298106 1264236 4-Hydroxyphenyllactic acid 8914690 11966380 5201163 10469404 16785360 17076038 12089563 42691460 20068478 15912031 4477740 7823985 12824557 6808985 6184206 2402884 5045350 13225878 3715530 9693795 0 31921 22805 12051562 12311787 12925253 Lactic acid 5866369 83759608 40943400 63297644 92878880 60730008 42675872 189549088 262873568 33675076 15553082 24447392 88416064 17074502 2302944 1199858 12391466 98020280 6797962 4632168 105209 183501 218083 52156072 57340436 57695012 Lactobionic acid 374776 1132970 814796 707838 1274513 1505904 1125814 995410 1077394 1131969 765587 1423089 11586917 500262 272614 313930 452671 1563880 418058 237723 0 0 0 934367 1402453 1285377 Propofol .beta.-D-glucuronide 0 15732 190722384 12806 0 0 0 0 63004928 165801584 57232040 181356352 0 0 0 0 11347 0 0 0 0 0 0 36088008 36896692 38573076 Hydrochlorothiazide 0 0 0 0 0 106613280 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7562850 6410384 5267210 (-)-N-Acetylneuraminic acid 13083926 27125096 10539170 26436008 27836870 27220024 29935334 23433034 31110300 23740698 17717640 23101654 20825294 12765062 4600583 6295960 12063536 23921268 6939240 8868680 3005 3175 0 17018028 20381554 19191816 N-Acetylhistidine 5435048 4278948 6489780 6969916 10296917 3630861 7742285 5188494 9843493 8901002 2329703 9438206 7819955 4839450 1633890 2062363 4288836 14831543 1477372 1838483 0 26278 15899 5591581 6174696 6228918 Mesalamine 11624921 6672600 558284 1588858 8896886 2813770 12714783 8400357 1966037 11613448 10325393 1423672 3032383 2979508 7685246 1420485 1185980 2966443 21260164 5499737 3986 5168 21172 6577382 6896252 6863865 Ethylenediaminetetraacetic acid 43054 85815 2554097920 69685 56866 28972 63119 25653 56780 75790 65114 94329 57994 34682 35373 52452 25345 58773 29205 55024 0 33810 33165 15473 54364780 51818360 Lysine 572461 156747 1424629 381097 590218 503334 667300 240090 422367 402462 107925 1012230 297786272 269234 836352 178470 536121 928317 112279 313894 0 0 3611 1562846 2082733 1929246 Succinic acid 33438752 4371418 24384994 12437360 58666940 21557694 62907120 29958750 25837026 93743496 26851476 187829248 93137560 20995506 16941394 14805840 11062830 84028776 116466624 30090252 152194 271325 175243 40389600 42909852 52556224 3-(3-Hydroxyphenyl)-3-hydroxypropanoic acid 27302412 78863152 5285144 103697736 101798168 105972016 49930396 416923680 3461125 213142912 23234332 430751968 70916184 13054055 28605072 8788428 12363629 74801376 99431696 7828863 13784 53462 50487 107620832 107975144 111208080 Ethyl sulfate 92620 66159000 434783 2621517 369965632 3447920 668086 1843382 0 11687325 880805 1292555 746744320 2315363 40571052 341815 1174255 2828394 594479 118307176 4676 0 7218 85036048 77341056 65605576 3-Coumaric acid 503584 426313 373292 3610352 1941121 1407830 7314932 127060 0 3007960 1684142 3011826 2778944 1656532 1278847 494874 1301154 2644322 2837663 1206957 4102 7905 14022 1401210 1308733 1188965 S-Methyl-3-thioacetaminophen 1580560 0 68308 1075662 0 0 20159894 3022750 56031264 216253 0 0 0 29562 22310 0 731348 0 34728 118231 0 0 0 9035600 9649735 8807853 Citric acid 90658184 49335572 130150512 198790432 306423936 247638368 184712048 86653728 238066656 175961712 264560816 257389472 190492928 195566656 245006224 51193384 377928800 305339040 84051328 53547404 46258 192280 221214 211849488 252069776 257177120 Ferulic acid 592150 1821069 71384 3602073 5487678 4397213 11371527 7731490 1252083 1474040 5873726 506708 8336912 3716388 3290400 1432362 1236587 7126117 14415532 11169870 0 0 3311 5243466 4386488 5118100 N-Acetyl-L-glutamine 1457069 249540 1403951 1047398 3565374 491913 1196723 1825147 898806 2902536 390134 2588251 1309108 1034656 600310 189629 788004 2557038 263613 426556 3718 57544 18918 1602141 1545298 1527417 N-(2-Furoyl)glycine 156569120 104956176 2132648 30048644 393669120 15628752 85035120 25583402 4888150 32626954 528831776 12049916 85555824 313249568 187411776 37376620 14709824 68709072 1006932736 371645664 25752 91432 270996 226982224 225411632 229789680 N-Acetylalanine 4616868 2712203 1536043 1093310 5535770 2676004 2064132 2895446 1459028 2408388 5625148 2562699 2606683 1325243 1876848 1672247 1020021 2861121 6290768 2664722 91209 78573 127217 2754217 2741076 2950069 Indoxyl-beta-D-glucuronide 410144 6126309 0 0 101625 705385 0 0 0 0 0 0 0 0 0 0 213146 0 0 15359 0 0 0 490691 532175 559526 3-O-Methylgallic acid 87648 141500 318336 385573 2580052 28828 244589 233128 97492 81320 131980 37302 631289 96208 7807 138082 20764 167724 242462 163313 0 5865 7641 482358 414905 370153 Dodecylbenzenesulfonic acid 2788728 1994958 2915860 731398 1168131 1538672 2250596 2130688 1704731 2537905 513100 1085575 1636241 3354367 3075604 2144605 1326036 2678647 2467834 1587259 178321 181151 205036 2593556 2320855 2092757 Hydroxyphenylacetylglycine (3- or 4-) (?) 10324542 49691996 36088360 7478712 22910320 55425572 42092752 43817008 26987738 52509256 32861104 59743180 12969537 32525570 58238528 27503642 4937154 652700032 22256750 26274432 0 0 7484 46849760 61940328 68829360 5-(3',5'-dihydroxyphenyl)-4-hydroxypentanoic acid sulfate 34767 151950 210543 9698229 3097264 0 1280458 1862164 227254 1364283 29027 0 1349542 0 21288 7849 60835 94321 26133 27792 19034 10538 0 608646 745068 677361 Uric acid 35258528 14202102 32674814 46918612 51981536 83683720 49791276 60098824 34807608 57815048 32028108 46751800 37420740 29395284 21498428 19225696 40086416 39483996 16737031 14253123 3614 8982 9298 52792580 53846048 52518248 Cystine 2836659 1464348 4938006 2034902 3183633 7457744 4638309 2691465 4720518 12208906 1327187 5894163 272864320 3101524 3205219 735729 2390756 17132892 2187609 3643330 7808 20131 57188 10999518 14271123 11509760 2-Hydroxyquinoline 968637 844651 2988378 3783078 572987 670591 22316 129697 1533891 254329 745674 16982 3457803 1705437 2865370 2540965 5720432 2107473 2181732 2984246 56027 38011 28647 1243455 1507780 1607785 7-Hydroxycoumarin sulfate 341179 798604 319718 2884342 220009 24025100 9643562 566026 7699860 3798114 4548933 403720 1106085 613205 2562700 332657 1375524 2022439 211115 309718 99884 93300 116538 2870662 2677172 2865794 3-Cysteinylacetaminophen 38560724 0 327205 555991 1515959 0 31988788 45807124 119369720 478756 40638 14989 0 49111 0 55228 29222 0 20675 0 0 0 0 15135158 16575701 15987696 N-formylanthranilate 1382724 609241 2341618 3545252 2974810 6692233 1883868 1035939 1090987 5149682 1205758 6392656 3736613 1028065 2027534 1250616 2579340 3492917 865015 3053013 11080 44688 281950 2375998 2278810 2358217 Urocanic acid 19175092 17137588 10822559 31482776 21860272 13725960 13349495 13715430 26835656 85500960 23211288 17549854 22540540 19669872 5904156 11321974 36962588 46260284 7737955 11989897 69874 144233 68625 24638654 24774356 25640472 Xanthine 56112760 159484336 60933960 53084008 49845276 55262528 73742176 51588344 99138936 152813808 47512800 100087480 43482392 93456080 33811808 39470068 62320172 182381280 24634040 241462528 4234 131762 51962 126880952 137552032 138941760 4-Hydroxyomeprazole sulfide 273945 0 0 67159 221016 0 75089 0 0 66922 361764 0 0 0 0 3110667 0 35330 0 0 0 0 0 0 37841 0 3-Hydroxyphenylacetylglutamine (?) 5186515 7503548 942178 3124940 18526704 5703714 10080519 18540162 7342889 4207467 2826320 3959658 9762127 3667740 851961 656424 1705416 7559277 1029980 917697 0 0 0 6231714 6678306 6765159 trans-Traumatic acid 13179358 1314641 28051112 13282084 15628099 21651744 12470277 5230369 1059983 11780466 3932884 22369984 8515796 6289792 6399758 6964564 4540226 11614169 2910038 2623853 4283 42253 15443 9898423 9785341 10421702 Daidzein glucuronide (1) (Metlin) 67927 0 18021 1357639 0 0 184068 0 0 0 0 0 60445 0 0 38090 15287 744576 0 13462 0 0 0 146229 119147 140053 Glyceraldehyde 3618546 3522338 1367650 3883543 3854469 189450848 3644634 4440836 6209888 3827760 2560507 2613916 2760914 2252050 1060216 1241212 2176743 4022857 1178046 1731626 259646 166840 209225 36994924 37757560 35432316 Serine 22283850 7889844 7768724 37489432 49499688 13276210 37805464 14562377 29034364 25726880 12166933 30699060 21413978 12320841 12548215 8877021 23099258 33904192 10269797 10936719 209037 231559 188541 20297746 22034366 21677148 D-(+)-Raffinose 0 59167 44951 10940 0 19446 96428 25078 60208 0 0 0 358689 0 0 9573 0 22502 0 0 0 0 0 31322 0 17847 vanillin 124158 878593 2248782 154145 804710 728702 2072072 2802973 3194912 177531 2830131 742011 89000 1432277 589178 121541 47739 646175 2638690 2617372 8619 34225 27663 723734 724972 934386 Anserine 1499636 248070 218063 1468463 2742994 1001072 632816 1957577 1325046 1855939 1079834 1102739 10601710 711602 18513070 407343 22915820 3065154 477820 749422 0 0 8055 3583377 3563550 3608321 3-Hydroxybenzoic acid sulfate 21645926 14438880 10895748 7327074 15318063 49038428 393471392 298353696 16636218 13147328 871409 11840376 219580992 2350563 2369604 3749588 2426813 8742471 16530248 9818238 3486 5969 4363 92293664 97874488 93596952 Asp-Tyr 511525 521160 0 1006338 377834 397300 358856 473543 150689 609319 113106 244976 189875 140858 81412 86313 155047 744771 156954 97522 0 0 0 293482 394297 324628 Phosphoric acid 672588416 840123200 528415584 879717696 726811200 583396800 796718016 835201664 654495232 496783008 652057472 620248000 360489088 602258432 524810336 685450880 597950848 424775936 471204928 498330848 1923404 2536964 2077226 626304576 638738752 673264832 Urolithin A glucuronide + sulfate 0 0 16883 0 0 0 0 0 0 3884697 0 56279 0 0 10845 15614 16046 0 18587 18225 10222 17413 7866 197325 183956 120944 3-Hydroxyoctanoic acid 1404652 343613 398502 4474171 2049118 1267880 549971 236700 568698 2173481 698162 1482413 296870 803279 724176 662467 1662166 802984 799674 1519220 0 4476 0 1200540 1024021 1149953 2-Hydroxy-3-methylbutyric acid 13590172 10880530 14865983 26810690 42981804 26054144 19781144 34856716 23707832 30932088 11548438 20654614 39018368 6426064 5662576 8315802 16494895 30945322 7081868 17444286 3980 17726 17315 22620220 22965364 22962082 N-Acetylcytidine 8984194 15842164 5870882 11067496 13852280 9346598 11770752 9703530 13779314 11519230 8825192 12201710 5832568 7914254 3510602 5189650 8407383 13761844 2997668 5550638 0 0 0 8771456 8826288 9276586 1,7-Dimethyluric acid 220811840 4914156 4983908 66556464 353156864 131460808 665421760 353059328 8417439 60656916 423972032 69291504 238197792 387565088 96968936 33332206 107033680 148631296 432504992 189339952 0 5392 5587 249088720 230474704 249345872 S-Sulfocysteine 10477251 879480 3646367 3970592 8834621 2402194 5431122 4557055 7877816 7210168 1836934 4268180 22483098 2231787 2035053 3698881 2684756 5945090 3613180 3723048 21644 17910 12092 4673296 4370994 3977421 3-Hydroxy-3-methylglutarate 46881204 294551328 5120413 48854112 31499346 30044710 8484839 165138800 7140494 7714160 24902774 8794644 49153668 30181588 8416065 7931021 35669464 7429593 19262128 13198505 7980 161942 350177 52811328 44592736 37754920 4-Hydroxy-6-methyl-2-pyrone 2992807 2536730 5713718 7190941 9124480 7098950 6362948 3925703 1181980 12000679 8225636 9433207 16215068 11455517 8388039 6891118 7124008 19340434 13088155 6901576 3061 17032 14780 5127617 6715968 6076779 Targinine 26734 162604 192850 239085 47186 156074 291198 0 186448 206472 100296 191609 1803930 9368 51704 0 182175 135003 0 92180 0 0 0 99645 54172 144989 Asp-Thr 1177238 1429843 351943 2542968 1771747 1271506 2144716 1600913 1256015 2327476 609352 1294873 2513533 591634 338093 392629 634049 2154879 756508 384157 0 0 13639 1043642 1184820 1207914 Allantoic acid 243445 5871020 83350 1978034 1095846 597701 688043 1366524 333350 2054390 105362 69537 746078 74358 144078 389026 703113 9288670 152586 96762 755591 586160 615408 824182 1046882 915256 N,N-Dimethylarginine 15443385 6096962 15044363 23551376 22667998 10362254 22795652 15762728 23072360 31811296 14493287 27089790 16292850 13389148 7969060 6696047 16241976 38698940 8609123 10339060 0 3275 4170 18790946 17509462 17941486 .alpha.-L-Asp-L-Lys 2892317 2612224 363696 3705733 3450949 3736994 6659278 3806594 3999304 9191139 1674236 7056298 1693522 1317655 636741 895794 1655569 5868408 3193112 1372286 0 0 0 2959144 2907393 3028428 Isocitric acid 573868480 291233184 728123008 945546432 1446500608 1002971968 1211301248 1219338112 1063494784 1095364352 795958656 973712768 1114358400 740939328 522787200 6427950 749449728 1130621568 807443968 360506528 159092 309752 345713 855248448 995007808 919393984 D-Pyroglutamic acid 19293848 14598334 5441370 21012704 36668476 13750920 11286884 41776456 16515846 15718085 20039310 12021517 17699228 11555622 8091548 6752300 9994893 15262104 16084952 12386175 449324 3009204 2496044 19708892 21556186 19867130 Arginine 3830828 1443938 2835631 7955398 7844613 5042894 6841342 8638346 3825176 6150192 1674375 6188722 275878176 1906337 2374445 1437634 7912132 8811351 2559458 1535901 40448 55445 63422 20484644 23227092 22380080 Allopurinol 86810 19102760 83788 584373 0 13298 0 138668 31136 42989 26943 116589 0 144676 265645 54050 42942 36589 2337445 286120 4346 56790 73120 560793 723929 668604 Malonic acid 1351726 304578 1087077 3112983 3958502 1426593 2830094 3520043 2675966 3381684 770918 3794820 7044712 961678 571380 543956 785855 5070706 1763152 466022 5858 4198 6348 2353144 2621203 2716008 Finasteridecarboxylic acid 2014662 0 0 0 0 0 1471199 0 20661 0 0 0 0 2325960 0 0 0 0 0 0 0 0 0 184085 171144 182561 Adenosine 273047 76535 179128 98368 281412 232760 204434 299611 0 355001 129774 185309 0 48796 147084 338277 467665 778616 73562 219424 0 0 0 288571 119061 164585 N-Acetylglycine 2738625 3950214 4107776 6535256 12381648 5170298 12173966 6483372 13838594 20294500 8832538 28046146 10505990 4762411 3533354 2361142 2677936 12539842 1487070 1501646 502692 413786 345646 8899312 8390228 8667092 3-(Hydroxymethyl)phenol 4673173 3751550 4534960 6399448 10858549 3674638 3664329 1742907 11094959 5641756 2212870 1381726 11203719 3393727 2502272 4217064 4860360 6150702 198800 2769510 0 3459 0 6006079 5501154 5913666 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone sulfate (?) 336368 315124 397321 8953685 2582994 118702 651601 6958218 13526 1120205 818248 321825 3322891 936272 562124 136109 452587 1328830 2579224 1894638 19087 17553 14744 1577843 1532701 1495925 2-Hydroxyhippuric acid 1108005888 20942810 10933205 11308637 23607130 35695476 1821651072 1020706624 24866958 24261168 8633743 18491992 869138304 6646571 4471412 13878991 9480381 20049552 20292304 8545340 10242 62497 171610 378869312 393559424 395412928 Proline-hydroxyproline 8191268 3178123 2562162 15635857 14298685 8949586 10002108 8604322 7183664 11047968 6159666 11967930 5451106 3866155 2670987 1204023 6205333 23779730 2167706 1682758 0 0 3336 7783322 8239874 8335004 N-Acetylaspartylglutamic acid 2360445 1412407 582290 3223081 2850750 2782647 2440280 1272595 4476978 4118435 940039 2234886 1462680 1096806 931240 917092 2553227 5176273 723729 1186807 0 0 0 2096455 2380201 2282979 Umbelliferone 157495 186263 128082 599905 95391 2797324 50161 324072 1134272 619152 1907080 97000 191001 83826 76555 36465 65198 125495 320116 42250 0 0 4118 496559 518730 554692 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone glucuronide (Isomer 1) 79351 21521 142130 265010 2435476 23665 337772 528991 0 107527 62227 27990 444588 1366159 326725 9365 231819 320057 81906 35294 0 0 0 398587 437361 414357 N-Acetyl-aspartic acid 1537526 289832 518313 795994 1483427 493455 694530 3220926 1271537 1462214 511253 1322579 670667 518314 351882 363187 479016 1485903 436026 463684 3322 3912 3720 824066 936764 887329 N-Acetylglucosamine 1064446 593751 2597605 576853 651107 4093478 1965931 715119 5792238 1248541 3051554 5900393 2757029 883981 1030449 515269 894186 3771942 2480134 1728749 0 0 0 951570 1038179 1005544 N-Acetylmannosamine 2941298 3124680 2522072 3050863 3606127 4093478 3548793 1649360 6388818 4270060 2826545 5900393 2718672 2868894 949595 1053410 1874354 4030707 2480134 1840265 0 0 0 2510988 2568336 2543006 2'-O-Methylguanosine 5919760 9577446 4039568 9303480 7723032 6088610 5848459 4748570 8983101 8604714 5479846 6564588 8127507 5364831 2320953 2843072 4396906 9315400 2526427 4890485 0 0 0 5985492 5946114 5940201 7.alpha.,17.alpha.-Dimethyl-5.beta.-androstane-3.alpha.,17.beta.-diol glucuronide 1159200 952412 10653082 4735481 1472754 885162 854851 1262682 9039353 4456324 540670 365887 319235 1356394 768448 537054 839604 2058207 504740 330501 0 0 0 1992810 2117216 2206171 (-)-Hydroxycitric acid lactone 6742016 9552307 4549348 3477374 8005905 3372724 7836406 4012778 6577099 11816272 4805994 5376012 6464060 1463183 550799 2180463 1268296 5152418 526243 517801 100724 90981 71822 9620861 9030055 9085580 3-Methylcrotonylglycine 2108219 11516451 16350435 12080160 22287386 38555096 7195371 7848628 16486659 27372972 42150368 46586768 10048719 3705923 3365837 7970142 45420180 15633182 3412910 3235849 11205 29969 40863 10943419 15777610 17192890 3-Methylcatechol 5777428 3060342 946386 394947 4709888 2681854 4493542 8893081 1661043 3243659 815313 6274031 3027244 2960226 1198085 6609288 817515 8339442 1135528 1112300 0 5386 0 3152070 3330302 3593600 3-(1-Pyrazolyl)-alanine 331090 675686 220083 232149 251663 233845 61374 374819 44740 2010792 154422 111897 185144 120404 30661 64117 176024 12688610 959908 31364 0 40263 12962 693612 842883 728219 4-Methylcatechol glucuronide 625610 102426 55196 0 1727519 93003 850549 0 80156 65058 1599087 167377 96610 749118 172757 0 12878 49102 4194906 1499746 0 0 0 706184 497908 657061 2-Hydroxycinnamic acid 97988 293776 187940 391784 570583 348078 1100232 1696196 0 628804 183912 548830 1224915 163743 103443 304267 608419 3277681 261194 189411 0 4760 17592 672823 628138 504803 Allantoin 17987912 43562468 15479117 18864250 45559352 34114532 44561412 45717468 18209326 12914813 30416398 12446579 35290020 11082058 11933937 22975486 26516570 35608644 30127480 8561546 0 28376 37965 29866828 30348640 29526202 Undecenedioic acid (1) 9423857 2780655 27384838 24850598 5952669 17966172 8864127 3820746 3062982 48883636 5807117 37514968 45767036 17914238 30424530 13098755 34465080 38831768 18361560 15951684 2966 11109 7270 21637498 19690898 21090892 Losartan 7655391 0 0 0 151108 0 0 628126 0 0 0 0 0 0 0 0 0 0 40805 0 0 0 0 271634 226033 400371 Asp-Arg 736263 1017544 110918 944652 1360594 2146997 3753658 2228063 1536330 2670761 637375 1810456 1812080 541503 366176 335313 830235 4296266 1110613 468468 0 0 0 1361227 1543637 1639416 Pseudouridine 24146650 46318284 14783439 37191252 38731576 30500854 35736380 45082724 38082700 37688052 23116490 33119516 32811906 20360008 7793430 10341098 16147596 33710632 9581644 12076968 22308 72120 79314 27750288 28636794 28616922 Metoprolol acid 1776729 0 0 0 0 0 0 0 0 5688435 0 0 0 0 0 0 0 0 0 0 0 0 0 328848 345142 263097 1,4-Cyclohexanedicarboxylic acid 18630870 15413981 20942350 39636576 14838707 20098098 17790858 31392688 29718376 29809264 16788740 35762284 13672557 13983493 5295715 8805489 12689760 24214924 7577531 8678593 17800 35394 40835 20842002 20664824 21502202 Orotic acid 17743236 168585904 11176093 22839818 17175344 964621 15549188 12679638 22437380 28385216 10152424 25298284 7705865 17637010 9030258 7654126 17646906 17756038 6455764 54683560 5136 7336 6882 41222252 36225996 37292636 N-Formylmethionine 706789 603189 328887 436334 2267550 822891 411499 845948 584875 2168057 170237 3000086 17472632 275304 916962 241451 281133 1116506 193424 140317 0 5448 177318 1414262 1406838 1713882 Caffeic acid 1173008 4353301 224580 2348113 10366539 2111876 12816586 8654620 72009 2138398 5612248 632284 27130826 6266262 4577857 405690 2371944 8490207 11905914 10931337 0 6433 3422 6690534 6748009 6490624 1-Methyluric acid 160939216 56761764 21083740 93907832 189078912 172322496 523023168 411558368 58144924 49535780 322795456 110369224 165616032 218088464 78900224 31162446 98829576 102778848 114987440 75384784 0 0 0 195381600 196316160 187393824 Hippuric acid 1575903104 1514064896 1221999872 443499584 1806766976 783368832 2718520832 2581959168 1002076288 4619145216 401458240 678737664 3231706624 2945637632 1442512128 769841792 548886720 4938035712 1541150720 709779328 243558 1472506 3711582 2091217024 2087421568 1972047104 Tryptophan 3434270 521549 1867823 4479064 5619076 1262689 1212614 1389268 4793103 1202997 931778 1870169 3144783 1235254 976871 826521 1867572 2929385 466614 875988 0 0 0 2296344 2376240 2273366 Urolithin A glucuronide 222784 0 0 0 390056 0 64977 0 0 18072018 0 152294 171133 0 31350 0 0 0 0 0 0 0 0 1686102 1934644 1886313 HOMOVANILLATE 510666 1845740 1398709 5266861 5264000 3551339 1535965 4970766 526614 12504424 10790814 7869954 6880408 7736909 6411564 969244 1154353 5186646 3915803 15324080 0 44929 31054 2424053 2586716 2709239 Homoarginine 411193 18328 3030524 1443079 358047 366459 48675 0 359408 109394 13360 591867 4239792 179807 404369 323922 373251 621613 26108 151312 0 0 0 590945 672038 701001 3-(3-Hydroxyphenyl)propionic acid 164667 515347 708024 31151356 4694223 6771622 1747563 4174185 0 18682138 1474705 13837340 17962684 611890 7140198 516610 501137 9622402 20077296 1636912 0 4770 7705 5371886 5715971 5679156 Dihydrohippuric acid (?) 93390 1781428 3849430 1064960 1692871 3833698 2184124 6821714 1698958 18982228 3317681 3920709 10607707 6179553 158717 105752 769820 62960808 7732612 390000 0 0 4503 6474436 6464846 6690524 D-Arabinonic acid 144449728 258200752 130214120 159656320 635718592 231172240 1002857344 200196592 355760672 284996032 94060464 606485312 544595776 166559648 95186736 34147892 166397376 414708480 87379760 88374080 2649 117567 199740 263403536 360079104 349286304 Pyridoxal 423651 363773 72719 326956 1361142 286189 1161168 508384 359546 694144 1302793 342079 18748180 605593 586704 191758 769540 340441 3248992 1164108 0 12716 41435 445237 1175612 1363388 Glyceric acid 1597942 250239 158694 600844 2007094 430207 417827 7965323 876848 560168 316765 307430 1673042 232165 231027 307891 345358 691615 347622 212702 39174 93418 148154 971526 954494 970350 2'-O-Methylcytidine 1302939 598468 921386 1657099 2147274 711231 1317435 350701 2188497 2858063 1982929 1557682 2348320 892926 741852 835085 1153784 3236880 463396 1125392 0 0 0 1395829 1430154 1478595 GLYCOCHOLATE 2752611 29758 57083 425623 709349 282507 391775 730627 165384 4717894 657120 454998 768985 155540 583162 324510 454509 1491516 530694 327597 0 0 0 827010 754815 869148 Fluconazole 105496 1660048 414989 12618844 2450381 330116 1569061 369214 2150261 1245655 312760 1197924 11631599 868179 662592 513956 506750 27776686 618881 641356 0 0 0 664724 830632 986743 N-Acetylglutamic acid 928396 241376 296261 610731 1305042 415427 435748 2964192 694802 819937 353441 717610 578629 395686 258226 195322 391815 812902 222725 290234 0 4250 12970 532313 649553 645688 D-Gluconic acid 107328936 298791040 2643400704 241685888 248608640 234036352 396270752 166954304 1031636416 2157939712 2489346816 2599210752 260193088 83784256 21120812 44340628 135641376 331019136 58085356 45632132 2883 68366 41351 955404160 1074009984 1116946816 3'-.alpha.-Sialyl-N-acetyllactosamine 157218 481357 108955 319160 463814 340188 820547 544187 607996 471981 180393 509479 342992 187837 47535 67562 206678 458849 121420 108209 0 0 0 355810 296422 282620 Urolithin A 2077766 43872 0 0 506298 31355 0 0 0 136985568 40397 1202415 429212 0 31179 0 0 0 0 0 3022 5978 0 14426191 14523988 14249296 N-Acetyl-D-galactosamine 4-sulfate 1817436 3325316 1380421 3025412 3465016 2720713 3712174 2287655 7441494 5250088 2383168 4246753 2137561 2088150 605316 1029027 2173432 3173398 1121414 1666594 0 0 0 2613792 2748794 2771966 Pro-Gly 571517 5210790 712591 1146135 7613389 8312116 1525506 2766258 852656 2288543 299675 1581764 1720682 178616 687480 238817 4041920 3045323 262769 261941 2715 9013 29990 1778078 2059500 2096636 Hexahydrohippuric acid 33465214 36772816 106468800 21628674 39214068 70805824 42008264 139178528 47658972 166032016 78070048 103075024 183388256 171167408 77761448 48861652 67459488 1465387648 174905776 22882214 0 0 13768 184198560 178614464 174088128 6'-Sialyl-N-acetyllactosamine 416799 1222936 342811 862214 878629 852651 1229056 923342 1297532 774307 504878 773321 728047 473246 136893 193726 451575 905809 260831 267510 0 0 0 624243 637306 699037 N2,N2-Dimethylguanosine 13472032 23047024 9861437 20037212 19310694 16250486 17961672 18614690 22965500 17903186 14651267 18827216 15690248 12227008 5334662 7080813 9919809 19903736 5237853 6256616 0 0 0 14658036 14652903 15876776 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone glucuronide 380967 104332 0 67011 1118686 84757 410768 0 0 384035 1917051 52927 389960 735405 395232 82066 16440 188785 1858966 2187616 0 0 0 527300 534059 606483 Acetaminophen 85158312 125989 1821329 1094056 15429031 15946 80722872 101913792 105538432 5360162 283614 20444 837469 358409 277963 77991 263264 114378 257352 199792 5271 35891 50347 61729916 65946928 63776508 Dehydroascorbic acid 75906 75843984 36541116 78892 103522 122275456 169661472 136515056 245664 50355496 66184 71392152 119642504 139395552 3445830 112779 90763 750842 52498 55073 43011 46887 45351 98109808 111191392 107899624 3-Hydroxyhippuric acid sulfate 3307873 65453964 180031 4655816 12099103 837133 20418776 137511488 374536 51715108 2600466 10787982 10327166 2430636 539879 361068 426824 24624254 1515452 343188 0 0 0 19038554 20220168 17302558 Gly-Asp 408600 513286 936942 628825 1887384 1228879 1213320 840983 1023888 1939327 163412 1623803 1498087 183022 227561 215899 2006852 3511043 278487 209099 0 0 0 1071005 1163189 1110557 Erythronolactone 1007116 202596 579898 377934 1893364 884296 2665657 873342 978211 3063816 762940 6757456 3413410 628049 431462 390530 410413 2872841 3413707 797274 16945 34470 37210 1207764 1326138 1734871 Pro-Gln 168048 60116 19010 129607 766704 44381 146193 212804 0 0 0 0 287191 39780 72659 102522 1553292 402607 163291 21131 0 0 0 138422 90674 91480 Glu-Val 6212896 2524619 5767948 6247869 15646157 3970294 10239080 10085526 8591512 10020979 3431198 8177761 4680936 3604695 2931556 2668826 5878770 14509774 2944282 3083671 0 0 0 6575936 6969994 7224552 L-Fucitol 23760782 75158624 11169467 29576522 44459912 63348224 29664282 34015008 19038868 21797798 13249725 29413768 62179864 16152804 9183692 14509079 13173815 24663992 12505676 9212926 4528 46673 77638 28228792 29567250 29813580 N2-Methylguanosine 1612366 3057323 2714048 3171987 2718844 2353035 2163088 1255346 3467972 4577478 2325906 5022410 1784693 2374116 851226 1237422 1533533 6304294 575444 2317380 0 0 0 2608927 2574644 2615764 3-Dehydroshikimic acid 3149189 288612 12368 206042 13832489 74290 6176274 2718842 18701 11546045 21282172 251857 401841 4601007 5996964 371703 154939 156836 20723968 13675920 4003 3843 8752 8255960 7801426 8763834 Benzenesulfonic acid 161309 107589448 21194 7789905 207891 72499640 805365 56572 328747 109728 81320 69600 43343 238100 18038 26668 16532 175093088 0 261959 30475 23535 30896 33846096 32851844 29554326 2-Aminoethyl dihydrogen phosphate 381410 618361 223451 313928 100766 626121 470395 397467 994108 598699 290065 589762 366290 55110 75032 229075 154711 457535 58004 181776 2153 0 0 266817 356757 358256 2-(N-Morpholino)ethanesulfonic acid 10608274 18282268 1390237 12093047 9562267 12605765 10971804 8923064 9341146 6675570 6732417 14108248 12017792 4124042 617290 1239106 1987309 7270540 2349085 1384874 0 122214 289040 11008102 10641940 10735567 2'-O-Methyluridine 863222 374643 686014 898860 1218131 750304 665931 0 2071512 633573 990309 49517 12004281 447152 704575 498361 447022 871959 283348 450394 0 0 3997 1493101 1603744 1402322 L-Gulono-1,4-lactone 2755146 3558066 1515829 3801522 12284598 26177658 2406574 10010389 2009956 2951218 2447771 2541375 2428582 1891987 5449332 9412529 1691208 1725547 1275875 7004128 3033 1112690 346760 3678206 3888730 3183870 Sulfate of C8H8O4 (Vanillic acid?) 256211664 1906054144 447743680 1223766272 2061908992 1189176832 1458980608 1075982208 857090880 2286598144 353532768 548121792 2670323456 513446112 355867392 1357936768 812518528 1785605888 367314400 1278859264 171948 173490 155416 1208631040 1187679744 1232053632 Suberic acid 7260808 14665312 11789496 32183916 18859888 14879820 23569886 11623811 10956982 51957352 13417668 23780308 336221344 15247144 11651115 15066740 22968480 62869308 17484332 16122730 95120 134999 117045 21401420 21525462 21593896 Propyl sulfate (?) 32472334 69939792 20400072 147760912 120278384 18128612 112113392 91953744 7529048 155737584 4275284 22500086 50903400 37915740 24347702 19800242 12038503 21668356 6839482 36605404 35127 30451 30854 55961844 57676944 58640176 4,5,7-Trihydroxyisoflavone 0 28040 7698 11690268 0 9636 29760 0 0 0 66575 0 18313 0 0 80298 0 1252051 0 14442 3278 0 0 315318 323033 244401 Xanthosine 2397244 6323568 2426687 3850884 1712497 907152 1154059 1704313 3712238 1744338 1963302 2934691 1298880 2090663 915747 2409378 3131223 3008425 403912 2268751 0 0 0 2394258 2511453 2503246 Adenosine 5'-monophosphate 24015 45316 37308 69713 0 0 18093 0 546706 0 12444 48161 0 0 0 0 0 22502 0 0 2729 3406 0 0 17889 37315 Inosine 690402 3506570 1861636 2496184 1029929 1511814 1259099 922419 2902938 1537733 916699 1496378 717897 1559232 553133 766829 755134 4135232 289474 2724812 0 0 6211 1612772 1903730 1679754 Ethylmalonic acid 54219860 22213966 29083986 42424544 49161472 29635004 37872460 58453436 70538040 59173876 23139072 43043808 9060716 25285222 15947537 14705057 41914380 47490264 19446454 23596050 16242 53486 73229 33868208 32259722 32556514 Asp-Pro 509447 17822 627254 1400879 1855916 702480 928698 1046367 1320648 1095856 780522 1037208 632630 488803 526168 474459 2314394 3308668 710310 568337 0 3105 0 911746 1048887 1078012 DL-Isocitric acid lactone 21400696 9261034 7873898 12325795 12830884 11158098 16319253 9051532 15860003 11439486 7735614 19096356 7195014 11750461 9574556 15860892 14039221 10831952 7480968 13707801 35233 40283 33520 15172952 10849996 10186707 4-Allylpyrocatechol sulfate 3331372 4310721 1164224 23175436 2079175 548394 1811734 1426875 1199858 6043920 2131595 1000368 3121647 44684480 855428 4978588 7287078 12368377 1165657 1662010 49057 46468 44828 3572835 3557180 3556756 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone 201216 16860 75400 14261 5514085 1313380 2010651 4906719 1018147 1136834 33387 4562196 801858 69248 410394 183971 64832 20466 22074 112179 0 4106 4889 1269746 1356128 1383342 Phenaceturic acid 14541642 29092414 5660642 24354682 28244940 44291220 28758526 47555616 18158302 17028300 103829488 64344732 5176926 21085394 9972941 14312812 42007860 22246530 64052816 1458303488 26349 37393 24111 93944168 89978976 84251048 (+)-11-Nor-.DELTA.9-tetrahydrocannabinol-9-carboxylic acid glucuronide 0 0 0 2897768 0 0 0 0 6970048 0 0 0 0 0 0 0 0 0 0 0 4584 0 0 187868 210407 150608 Guanine 379827 358643 884231 987216 391291 783934 2309484 363574 751011 2115194 1498707 2226244 199236 1502589 599992 783105 536657 2856536 443815 1789483 11956 4724 10178 955453 810308 972298 4-Acetamidobutyric acid 92753896 322278368 126761656 176946352 209943616 143101888 147829008 157771552 186383968 172488544 131200064 125591600 153468416 107988328 65353764 93259512 115413528 249646864 73751536 92453720 91482 132262 167855 155030240 153877408 148361168 3-Hydroxyphenylacetic acid sulfate (Metlin) 8720380 33404508 17107970 12007355 114756432 18241996 29997744 17841050 3363506 145323920 3520419 12502132 92218992 13747687 6579658 12026810 12564031 7846369 5995044 6139580 117372 107925 83917 30064100 29133828 30653942 2-Keto-L-gulonic acid 2734623 6491337 8555191 2513128 5761206 10169103 10551332 3472896 3542035 7947243 1514295 3015288 9848463 1417061 1393680 1253616 2081441 2637911 1820684 1012056 3055 80766 204719 3086285 4521835 4698466 5-Hydroxyindolin-2-one sulfate 218386896 68814120 22938626 80521856 246065360 113004040 307747264 189551072 46849168 617316864 80065504 202424400 57958972 100165744 51761500 43956416 6512426 145683408 58699984 18231678 14867 14512 16315 152391872 153602240 162024960 N.alpha.-Acetyl-L-lysine 3279186 5649853 9807800 7998568 12505593 3811242 6196710 8388787 6356205 18081372 3289984 18867852 8190406 7458144 3206810 1879083 4634885 9862231 1593634 1920787 2659 5352 0 7342382 7372093 7392404 5.alpha.-Androstan-3.beta.-ol-17-one glucosiduronate 2128155 12352541 3641096 24598786 16016807 15603639 2169180 6340933 11475603 4337172 5708007 3964485 7088037 2291066 3296796 6895866 17313402 18845214 7108492 4504234 0 0 0 8300040 8569084 8381134 Androstan-3-ol-17-one 3-glucuronide 5363112 6166528 3583710 19083458 11823063 6256518 9240781 2004718 7312695 8898787 6511982 3116326 4680604 16843398 4509728 4592169 9742901 8942200 6895802 5116414 0 0 0 6423230 6547904 7480331 Asp-Asn 1084997 1229848 0 3105995 1013936 1147443 1551271 1514560 1190060 1349086 466814 949489 1133805 540640 264068 345469 572901 2074809 604771 363488 0 6186 6141 849569 818315 846639 rac-N,N-Didesmethyl-O-desmethylvenlafaxine glucuronide 0 0 0 0 0 0 0 0 4598793 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321329 324861 334737 3-Phenyllactic acid 1000627 602513 446910 3627776 3080940 1214734 1516380 7254214 2716151 3322514 607311 1438603 1391528 441258 1296289 334402 1340161 1921025 1115725 2393208 0 6767 5072 1785606 1813588 1951613 Lactitol 123882 193549 0 199454 441954 11439500 346153 734558 467790 48763 41789 47240 310617 79481 48231 91946 77489 282677 82149 67720 0 0 0 655316 637889 564214 Blood Group H Disaccharide 3899814 1893254 564863 135767 7293210 2038443 9171083 8294492 903068 10165376 22208774 1226347 2496129 2996806 8387554 994078 1223301 1087514 20988628 17163622 0 0 0 5707685 5650435 5722616 Guanidinosuccinic acid 10493068 59797276 2486648 12360629 17369022 28948660 20935540 23614814 12536365 33421752 20958780 21078774 18947054 3297830 4425188 6470164 9654831 13169482 2654091 4864827 0 0 0 14921563 17407008 16793872 gamma-Glutamyltyrosine 210981 189730 111326 267252 933000 243948 709501 158331 165166 240512 0 145359 36491 73357 169862 31202 38940 474732 76088 20250 0 0 0 120398 187495 189766 Maleic acid 12451566 3357100 7318540 12324806 32559488 5488406 11917468 25653480 13696612 12646257 23472232 11798879 8729902 20385036 13294916 4171715 16287128 10765464 41354276 34865076 27070 66030 28209 17258046 15272482 16252378 Morphine-3-glucuronide 0 0 0 0 0 0 0 13133999 16735 45458 0 0 0 0 0 0 0 0 0 0 0 0 0 804922 746312 780123 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulfate (Isomer 1) 6875802 2713551 26030940 79167128 165122672 9496183 12685175 63377184 426055 14760656 1978785 4116894 102267768 51359344 27424634 6275350 91348032 47335516 5790780 1943960 49534 35941 23558 39289392 39783720 42634192 Asp-Gly-Asp 594292 1016050 335282 1053523 628138 680869 1760300 890630 1121618 938914 521290 1160786 1039796 428095 210272 286182 314222 1548572 319202 312189 0 0 0 642106 620226 650914 p-Cresol sulfate 2782078208 1300596096 485996096 420603040 3019755264 2110581120 3193908992 3505981440 662064576 2852287232 1459967616 3487599360 1522866816 2060521984 955225664 446000544 290317056 2496460032 1046581824 1005424832 939979 586424 800677 2149651968 2202288128 2187734016 3-Hydroxybutyric acid 28635338 2714888 26563898 9432997 49422528 17595066 8082400 81264208 64434304 83560232 4074466 45770968 17458026 3898668 7006932 4717586 8560418 17821344 5069759 4023539 197402 254193 209873 25536918 28276362 27891680 3-Hydroxyanthranilic acid 4422817 1866308 8186836 4882692 7241128 12651168 5975252 2354268 1103473 5668252 2529846 10236224 7476457 6465570 5610289 3235759 5654538 8096280 2058684 4315695 4950 15088 22037 3554239 3808004 3556217 Vanillic acid 773876 230913 1283012 728042 18194714 7051076 6138391 6479326 102490 2573728 76817 3191858 2369534 1914622 419249 3123808 19379770 1565009 2036155 918045 4010 8034 15546 3534821 3647370 3826586 Pimelic acid 53873424 40230572 30082012 107315472 119236832 55686988 105236856 98930416 87596984 692921152 39283220 117067760 69774712 49502128 46161976 35856252 57615556 108222064 39746720 42874728 49951 158346 139773 118012888 121260304 112501360 PHENYLACETIC ACID 355325 1541238 14019 934470 3764026 798525 4683328 3237718 28113 697183 2202062 321956 9522817 2342805 1627848 211921 782072 3399658 4497910 3812736 3382 7919 5943 2302748 2405134 2867046 Adipic acid 28144310 18232254 53583412 64030968 65051720 37554796 67998136 30369884 140847776 69081216 29438892 35301996 25455632 91045920 17400438 13795437 25427314 22293568 30525074 18737056 335279 326930 260312 57610224 55931220 57120556 3-Hydroxycinnamoylglycine sulfate 44912 267727 0 131658 87321 10238 425159 732731 0 454057 11613 1695992 140339 33929 12143 0 0 252555 7176 0 0 0 0 241496 216359 211039 Glucose 9651418 16541547 2057632 8563354 13278972 403025792 14870883 13883425 11798949 9848998 5505503 7650040 23374222 7459901 2300752 2008141 4279008 10843826 7629870 3684760 71368 462726 1484520 82167888 87001712 81449912 N-Tigloylglycine 15778979 20480708 9819040 33816204 48772188 35058812 22280626 54126384 32630892 44522864 58875048 114113400 25936496 10566265 15105563 17647634 50247404 18493344 12890891 7675992 11561 42517 40973 31808696 30967638 30989644 Piperine -CH2 +3H2 (desmethyltetrahydropiperine) glucuronide isomer (2) 16237340 0 3863414 0 20750016 395945 57588632 23855170 0 10996414 89836 431355 21121572 27288146 2627768 1753832 741183 0 0 440920 0 0 0 14076701 15568706 11942137 Phenyl glucuronide 608936 4033112 127576 694810 262272 461485 461546 429830 5355467 538943 209316 989152 227558 358718 86344 576035 455578 286644 186026 203260 0 0 0 758748 707764 694471 N-Acetylleucine 9364433 2999293 10425116 10024193 15925032 7382043 8869439 16938684 9920272 4673191 2960367 5165558 13696416 6583867 5768331 2921244 10417618 8666627 2698850 4378040 8139 18207 24020 9928280 8776353 7828104 Gentisic acid 481510 1169569 98787 592619 1931279 1160721 1827489 5930802 1336234 4514085 928693 766446 2000158 557021 547937 392043 348219 1033561 1750426 827183 5115 5875 5561 1455300 1658558 1545584 Methylsuccinic acid 1885868800 1590492544 1055029120 1688452736 2235162624 1173738752 959498944 2967950336 1483063168 3081080064 1532597248 2701154304 620170944 1224662400 1303382656 765195328 1503247872 2268219648 1759453312 1169806976 44888 100409 105498 1838327040 1931068288 1821897984 Cefpodoxime 0 0 13419 19811650 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1192859 1252859 1166568 3-Hydroxyhippuric acid 51085576 222000672 6840864 117892560 265453920 215717024 193692448 607625600 12007876 425618688 51818152 406553184 325580000 29465428 23773600 10225646 20432462 400721856 95312968 18072242 0 193100 436670 205383888 208424528 210063152 Citramalic acid 3877810 11965613 7512847 2871686 11860192 7673274 12436756 13102246 12102033 3358644 1983702 5083069 24654380 3621284 3397909 882431 2608224 8534332 1373676 2050211 4531 91674 192057 8710983 12668640 12352066 DL-Indole-3-lactic acid 4466826 6630733 3641229 5013097 5975118 3998318 2665477 5707840 5887648 2090454 1215949 549596 2719556 1946716 4841432 929385 764278 689233 1131787 5831650 0 0 0 4246660 3642852 3547303 L-Homocitrulline 8596138 3297133 2514079 10279114 11835117 6510784 14656317 4800700 7910770 11359901 4913482 7155890 6393079 2246889 4086268 3013221 7179464 7230697 4031239 2869190 3006 0 5200 6184151 6560920 6664533 N-omega-Acetylhistamine 670441 786415 294566 542385 746762 2283164 158532 7369962 947494 1848974 1653615 1302547 1492549 123436 530314 1306947 793260 5662330 108569 818909 0 0 0 1710796 1895067 1634360 N-Methylglutamic acid 8037828 780330 6359375 14166210 25114618 16270934 7217964 10941133 5964194 15392519 5215930 9471942 6610900 5626952 6681633 5544602 34553496 18724844 4138754 6035522 6249 120834 85994 10898035 12076283 11524894 Blood Group B Trisaccharide 41227 169168 0 131407 0 34556 219051 0 69210 166674 126122 64500 0 46586 0 13581 0 55109 1461689 0 0 0 0 26140 65259 46992 Taurine 54345552 4711995 1657781 101698264 61025920 25582596 2921946 9848432 2317166 38525732 27197226 11194421 3691999 1438344 18968730 8871164 23256460 36076740 3252500 11018013 3250 11943 0 25705502 26847804 24817522 Urolithin A sulfate 598259 148120 126316 124251 353642 103255 414891 102969 117679 26310738 89956 294595 2281498 129066 145013 103532 129735 214839 133362 86894 88911 79119 101622 2092671 1996867 2080729 Tauro-alpha-muricholic acid 400834 0 16450 125219 58737 0 81512 31628 0 312721 53616 0 0 0 80185 28958 81166 75392 51587 22559 0 0 0 18718 84917 74493 3-Oxo-1,8-octanedicarboxylic acid 3267542 48858444 5558198 24974238 9984478 19328446 12822297 16411198 21037086 24559708 38477404 15187009 9747285 2789906 1521252 4317734 7024131 7600270 4239103 1876557 0 4072 3949 12273503 13949084 12677339 N-Acetyl-L-methionine 237263 66502 199575 268199 634186 391650 115652 378966 586563 770405 301462 754854 770464 184947 225053 0 255458 581197 678795 224585 0 0 4080 325717 326182 320440 Cysteic acid 115305 15136 27843 1530145 55016 48956 40813 39562 115004 50370 74225 105890 0 12944 21486 36167 41451 95989 1306403 44413 4119 61164 48648 25610 103310 74346 Valproic acid .beta.-D-glucuronide (?) 2139831 713890 174141 3335662 5356143 1007057 4647312 1394061 1444274 1309406 651901 1042767 576208 705262 364514 1154737 3246100 925137 510066 2236824 0 0 0 1708756 1535529 1780682 N-Cinnamoylglycine 1606311 8304640 29751388 9684004 187020320 23924864 495171104 11397645 39387156 655681600 13979992 52755240 95427464 158046032 63441956 53707164 13835653 14739110 44080900 13563686 0 0 0 147100992 160859616 168074624 Glu-Leu 314337 1769368 540560 1406883 3122126 2085107 2233089 915299 607692 1103920 303615 510689 1047709 452388 125148 1335481 397481 617783 173331 1521942 0 0 0 1210464 1114099 1084258 Catechol 18108088 9531953 4045198 19138768 32950066 9478641 31454812 30062634 10599769 41520064 36996180 12567743 25082314 31281602 18671424 7991649 9567764 30226052 30495914 31359438 10701 19915 28905 22138726 21655868 21545746 Acesulfame 318178592 56402456 3339540 30889 166109 607742912 240737440 2723354880 109709 119222 55116 840771 353116 1395453 14641830 1362565504 386962880 630856 12792 0 0 12857 20300 459303616 418956928 424960640 Kynurenine 189079 91218 167425 219850 315944 135892 182426 238677 869722 33544 56026 76252 107643 33060 52870 46556 26050 0 58094 17032 0 7434 0 141431 173446 183604 Salicylic acid 27101824 2163621 6070450 14041786 4450770 6508320 100760368 12050575 1774282 5114464 2780588 14498922 242413040 4790640 2694072 3141974 5783868 10353242 8504268 14329968 115420 231147 116494 30177772 29468364 30687644 4-Hydroxymandelic acid 1404286 2012142 799000 5051651 7638772 3921809 3375441 3665551 2452410 3348868 2012328 1899127 2118752 1297194 1330836 1266245 2954487 2900241 1499448 1116064 4305 5539 6466 3061699 3108176 2426939 3-Methylhippuric acid 241650 1276331 304786 1978188 799992 1135591 384147 1031674 778141 573697 7940056 963158 351714 1061524 247121 237608 356415 1382977 789510 1280639 27566 41340 25925 816540 1039057 939975 3'-O-Methyluridine 188782 139565 296393 534902 659940 443460 122681 0 1085960 926886 925315 217548 2780288 283956 451152 314868 279259 1496112 95217 354525 0 0 5303 639385 783167 783458 Enterolactone glucuronide (Isomer 1) 7646990 2165195 219885 1196456 19510126 16431418 17275334 3819604 704034 197965984 636931 8518185 30129340 8472103 28941940 2388513 464972 637940 12787094 2379834 0 0 0 22283700 22783634 24614006 3-Hydroxycinnamoic acid sulfate 847529 18630184 1305416 17511956 9219859 30266666 23803046 79390312 529363 116232960 3035682 65652148 19704166 4281010 3768258 1430583 729763 25875006 3671786 1184338 47702 56356 46994 27441872 27681918 29300654 3,4-Dihydroxybenzoic acid 3004217 4487040 351100 2182482 8166701 2709166 33585152 17727042 732241 3976114 4719588 1396431 12290831 2881946 1455565 796838 2240184 5036043 7560192 4777459 2876 6087 5938 6102033 5763182 5734504 5-Hydroxylysine 1494140 33769 375966 20864 938053 577780 1297734 273891 356214 431665 270948 764731 2637097 219543 1307747 132994 716028 1306337 110024 215513 0 0 3547 728162 713368 737859 L-Saccharopine 568773 1443371 147441 1017495 2014663 859507 879811 2373522 2171398 991576 660383 698016 622841 762192 202404 276310 439295 1572068 303381 492129 0 0 0 912701 843435 786588 Glutamine 78675720 18095658 65577256 139603744 201312464 25051956 127609976 32865152 143134256 122413064 61310840 139722896 67748712 54427152 53194796 35617112 88601384 185077392 44822304 47163000 6326 65732 68376 88237600 90874664 94259888 P-Anisic acid 389267 575121 292937 412691 661723 371403 128615 321462 488262 759673 652432 336724 898066 718148 147140 38534 300110 726874 237724 282773 3621 12086 25138 289312 206148 370272 Theophylline 20554268 507299 1847666 5067933 17633172 14719433 62455672 3112556 292344 3192995 34842540 3877385 19395858 120622216 29573812 4734650 32292230 17698448 131146616 115295968 0 151717 333107 26662190 27124908 26822026 Glycyl-L-4-hydroxyproline 358598 25304 84746 584319 677317 360131 472468 170421 159560 393326 162406 232806 180575 146070 101883 50555 254488 1585288 81170 122977 2522 15994 5566 267795 304924 302899 5.alpha.-Androstan-3.alpha.,17.beta.-diol-17.beta.-glucuronide 474124 470224 29796 239487 1171142 358886 925738 471605 216203 549904 474588 244314 575616 643910 422598 186044 436837 240562 715465 46451 0 0 0 441292 476980 506638 2,8-Quinolinediol sulfate (?) 1328764 40590956 0 3692782 24595360 13788908 11592022 10906511 27047900 336803200 30507026 17133306 0 16131209 15880601 7397269 6252048 0 7167948 8143058 2937 0 0 30030348 28219556 29006330 4-Hydroxyhippuric acid 45165512 209073616 13361058 90504768 139765840 111240712 132171864 1360926720 39592380 95478520 30064442 194536080 261038080 28251954 12018390 13310713 39168704 253072384 38460376 11803186 3854 172534 407851 170629520 187456048 190836832 5.alpha.-Androstan-3.beta.-ol-17-one sulfate 1073802 10798019 10383388 49487684 6717870 2290409 553804 0 0 4352537 5250145 3085856 1105238 6315266 8978824 11191549 20179430 18809920 8227297 6370777 0 0 0 4807232 5519566 4820972 Guanosine-3',5'-cyclic monophosphate 192373 138343 152097 226119 321084 46107 451408 87650 297331 356945 94175 236371 260048 107008 44531 32028 96464 452171 46507 112888 0 0 0 223825 201440 222886 N-Acetylsulfanilic acid 88603384 7732944 37861900 887228288 15471854 4368520 88674400 921914 222627872 0 209504 37604172 59516 523757 915661 0 765116 29744032 226059 40155832 0 5064 8568 75976776 83712152 83422328 Daidzein 768856 0 0 12533826 0 0 0 0 0 0 0 26306 0 0 0 28221 0 1556068 0 0 0 0 0 424816 440968 260384 N-Isovalerylglycine 140809280 244426736 293572768 574021504 490686048 427006880 257893696 307584960 250206928 299745920 430970208 797181120 153887728 207063040 129885272 206053200 688386752 559784000 163660864 136345408 85867 147458 144707 329591168 325409440 297235456 Chenodeoxycholic acid 24-acyl-.beta.-D-glucuronide 161423 79242 62763 65090 712871 97371 0 545471 340529 316320 113024 130660 42314 85463 38959 64848 10293 1591612 0 120086 0 0 0 198042 225424 186147 Homocystine 154085 0 51879 476621 129376 127272 217000 21060 145006 51978 78200 133258 2776220 48755 35613 37189 96582 153333 20339 63352 0 0 0 129673 166673 138885 Asp-Leu 1595034 1353820 409402 3675546 2292804 2074500 1642513 2247286 1127218 2696574 612400 2282099 1092248 522887 292245 337880 601395 2662634 487939 393986 0 0 0 1341353 1488114 1448988 6-Sialylgalactose 292843 853233 150981 621464 516477 566130 535604 695224 501757 447438 215914 375412 392182 294132 59481 102390 145117 492730 123989 171004 0 0 0 357884 375943 352339 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name MSI Alignment ID Average Rt(min) Average Mz INCHIKEY 1_D3-Alanine iSTD 2 566 8.037 91.05817 Internal Standard 1_Glutamine_d5 1 3081 8.524 150.09241 Internal Standard 1_d5_Hippuric Acid 1 5079 3.123 183.08168 Internal Standard 1_CUDA 1 15623 1.102 339.26593 Internal Standard Ibuprofen .beta.-D-glucuronide 3 18034 5.183 381.15576 ABOLXXZAJIAUGR-JPMMFUSZSA-N 3'-O-Methylinosine 2,4 11656 4.105 281.08942 ABXDBVMGRKZFRC-VTFQDDHLSA-N D-GLUCURONIC ACID 1,4 5749 9.107 193.0347 AEMOLEFTQBMNLQ-AQKNRBDQSA-N Glycolic acid 2 228 7.255 75.00756 AEMRFAOFKBGASW-UHFFFAOYSA-N Pro-Ser 3 6322 8.574 201.08711 AFWBWPCXSWUCLB-WDSKDSINSA-N Sulfoacetic acid 3 2414 8.308 138.96979 AGGIJOLULBJGTQ-UHFFFAOYSA-N 2,6-Dihydroxybenzoic acid 1,4 3193 1.042 153.01865 AKEUNCKRJATALU-UHFFFAOYSA-N 3-Hydroxypropanoic acid 2 521 2.327 89.02328 ALRHLSYJTWAHJZ-UHFFFAOYSA-N 2-(2-Hydroxyethoxy)phenol 4 3211 2.307 153.05505 AMCOCUDBDKVWRZ-UHFFFAOYSA-N Piperine -CH2 +3H2 +O (hydroxydesmethyltetrahydropiperine) sulfate isomer (1) 4 17548 1.321 372.11252 AMKBCTSEBOUHCV-UHFFFAOYSA-N Guaiacol sulfate 1,4 6429 1.092 203.00182 AQTYXAPIHMXAAV-UHFFFAOYSA-N 2-Methylglutaric acid 1 2825 2.268 145.04961 AQYCMVICBNBXNA-UHFFFAOYSA-N Riboflavin 2 17719 6.001 375.13171 AUNGANRZJHBGPY-SCRDCRAPSA-N 2-Hydroxy-3-methoxybenzoic acid 4 4096 3.172 167.0343 AUZQQIPZESHNMG-UHFFFAOYSA-N L-Threonine 1 1486 8.184 118.05003 AYFVYJQAPQTCCC-UHFFFAOYSA-N Glu-Lys 3 11226 9.787 274.14117 BBBXWRGITSUJPB-YUMQZZPRSA-N Azelaic acid 3 5306 1.368 187.09706 BDJRBEYXGGNYIS-UHFFFAOYSA-N Ursocholic acid 4 19351 1.436 407.28052 BHQCQFFYRZLCQQ-QPKJLDHASA-N 2-Isopropylmalic acid 3 4587 2.638 175.06076 BITYXLXUCSKTJS-UHFFFAOYSA-N D-Psicose 2,4 7228 5.892 215.03242 BJHIKXHVCXFQLS-PUFIMZNGSA-N D-FRUCTOSE 4 4825 8.77 179.0555 BJHIKXHVCXFQLS-ZXEDONINSA-N N-Acetyl-L-carnosine 3 10775 8.32 267.1106 BKAYIFDRRZZKNF-VIFPVBQESA-N L-Cysteine-glutathione disulfide 3 20106 10.079 425.08115 BNRXZEPOHPEEAS-UHFFFAOYSA-N Guanidinoacetic acid 2 1403 8.154 116.0455 BPMFZUMJYQTVII-UHFFFAOYSA-N Asp-Ile 4 9282 8.163 245.1144 BSWHERGFUNMWGS-HAFWLYHUSA-N 4-Nitrophenol 2 2386 1.032 138.01888 BTJIUGUIPKRLHP-UHFFFAOYSA-N 2-Aminophenol acetate glucuronide (?) 5 14734 7.282 326.08878 BTQJGXYGJLXISC-ZAOAHOKWSA-N 2-Aminophenol formate sulfate (?) 5 7280 1.229 215.99719 BUJVAHSUQOZUFZ-UHFFFAOYSA-N .alpha.-Hydroxyisobutyric acid 1 961 2.299 103.03894 BWLBGMIXKSTLSX-UHFFFAOYSA-N 3-Indoxylsulfate 1 7003 1.296 212.00218 BXFFHSIDQOFMLE-UHFFFAOYSA-N 1,3,7-Trimethyluric acid 1,4 6852 1.747 209.06773 BYXCFUMGEBZDDI-UHFFFAOYSA-N N-Acetyl-L-tyrosine 3 7704 4.932 222.07733 CAHKINHBCWCHCF-JTQLQIEISA-N N-Acetylphenylalanine 2 6649 2.624 206.08173 CBQJSKKFNMDLON-UHFFFAOYSA-N 2-Hydroxyphenylacetic acid 2 3113 1.367 151.03937 CCVYRRGZDBSHFU-UHFFFAOYSA-N 4-Methylcatechol sulfate + glucuronide 4 17868 7.561 379.03488 CCYCJRGRKNQPJI-NJMOVEGISA-N Resveratrol 4'-O-D-glucuronide 4 19151 6.598 403.10342 CDEBVTGYVFHDMA-OTPOQTMVSA-N 3,4-Dihydroxyphenylacetic acid 2 4099 2.062 167.03442 CFFZDZCDUFSOFZ-UHFFFAOYSA-N 3-Acetylphenol sulfate 1 7221 0.957 215.00197 CGFRVKXGZRODPA-UHFFFAOYSA-N 4-Hydroxy-3-methoxymandelic acid 2,4 6029 4.267 197.04515 CGQCWMIAEPEHNQ-UHFFFAOYSA-N Enterolactone sulfate 4 17786 0.974 377.0708 CGSFDOCYHBJLFW-PBHICJAKSA-N 3'-Sialyllactose 4 24848 9.682 632.20636 CILYIEBUXJIHCO-KZWSUNNPSA-N Ascorbic acid 2 4557 6.579 175.02411 CIWBSHSKHKDKBQ-JLAZNSOCSA-N Asp-Glu 1 10376 9.507 261.073 CKAJHWFHHFSCDT-WHFBIAKZSA-N Aspartic acid 1 2069 8.775 132.02936 CKLJMWTZIZZHCS-UHFFFAOYSA-N 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid 4 10746 9.246 267.07227 CLRLHXKNIYJWAW-YOQZMRDMSA-N 3-Hydroxyindolin-2-one glucuronide (?) 5 14609 7.692 324.07297 CNZUPXLASXYOKM-IYZOAKKSSA-N Phenylalanine 2 3919 6.786 164.07097 COLNVLDHVKWLRT-UHFFFAOYSA-N Asp-Val 3 8303 8.584 231.09872 CPMKYMGGYUFOHS-FSPLSTOPSA-N Carnosine 1 7900 9.531 225.0994 CQOVPNPJLQNMDC-ZETCQYMHSA-N Daidzein 4'-sulfate 4 15180 1.052 333.00812 CQRHJEVIKOKQMO-UHFFFAOYSA-N Phenol sulfate 3 4425 1.031 172.99046 CTYRPMDGLDAWRQ-UHFFFAOYSA-N 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone sulfate 4 12039 1.355 287.02362 CVGUPVHDNVLHLW-UHFFFAOYSA-N Creatine 2 1983 8.02 130.06136 CVSVTCORWBXHQV-UHFFFAOYSA-N Sebacic acid 3 6327 1.388 201.1127 CXMXRPHRNRROMY-UHFFFAOYSA-N Sucrose 1 15740 8.377 341.10944 CZMRCDWAGMRECN-UGDNZRGBSA-N 3-Dehydroepiandrosterone sulfate 2 17299 1.267 367.15878 CZWCKYRVOZZJNM-USOAJAOKSA-N N-Isobutyrylglycine 2 2751 3.536 144.06572 DCICDMMXFIELDF-UHFFFAOYSA-N Creatinine 2 1222 4.756 112.05069 DDRJAANPRJIHGJ-UHFFFAOYSA-N Stercobilin isomer (biliverdin +6H2) 5 24470 5.309 593.33521 DEEUSUJLZQQESV-UHFFFAOYSA-N Ala-Ala 1 3569 8.326 159.07686 DEFJQIDDEAULHB-IMJSIDKUSA-N Naringenin-4'-O-.beta.-D-glucuronide 4 20996 6.451 447.09421 DFIUUCDSSKATFP-BQWZWCMPSA-N .beta.-Glycerophosphate 1 4327 8.926 171.00539 DHCLVCXQIBBOPH-UHFFFAOYSA-N Carboxyibuprofen 2 8539 1.364 235.09787 DIVLBIVDYADZPL-UHFFFAOYSA-N 4-Hydroxy-5-(3-(sulfooxy)phenyl)pentanoic acid 4 12205 3.068 289.03943 DMBFBGLRQKIWGT-UHFFFAOYSA-N 5-hydroxyphenyl-gamma-valerolactone sulfate 4 10989 1.054 271.02893 DPRDYFJWDRNYAZ-UHFFFAOYSA-N Uridine 1 9105 4.772 243.06233 DRTQHJPVMGBUCF-XVFCMESISA-N Mucic acid 2 6824 10.172 209.03004 DSLZVSRJTYRBFB-DUHBMQHGSA-N Glucaric acid 4 6825 9.577 209.03024 DSLZVSRJTYRBFB-LLEIAEIESA-N Phosphoenolpyruvic acid 2 4067 9.105 166.97464 DTBNBXWJWCWCIK-UHFFFAOYSA-N N-epsilon-Acetyllysine 2 5311 7.998 187.10857 DTERQYGMUDWYAZ-ZETCQYMHSA-N Indolylacryloylglycine 4 9115 4.361 243.07777 DUIFVCFSAWHIOD-AATRIKPKSA-N 5-Hydroxyindole-3-acetic acid 2 5537 1.683 190.05038 DUUGKQCEGZLZNO-UHFFFAOYSA-N 4-Morpholinopropanesulfonic acid 3 6769 4.303 208.06488 DVLFYONBTKHTER-UHFFFAOYSA-N Asp-Ala 3 6445 9.223 203.06682 DVUFTQLHHHJEMK-IMJSIDKUSA-N N-Acetyl-D-galactosaminitol 4 7709 7.19 222.09819 DWAICOVNOFPYLS-OSMVPFSASA-N Asp-Ser 3 7524 9.659 219.0511 DWBZEJHQQIURML-IMJSIDKUSA-N 4-Ethylphenol sulfate 3 6296 0.963 201.02213 DWZGLEPNCRFCEP-UHFFFAOYSA-N N-Acetyltryptophan 1 9278 2.742 245.0936 DZTHIGRZJZPRDV-GFCCVEGCSA-N Mannitol 1,4 4941 7.736 181.07106 FBPFZTCFMRRESA-KVTDHHQDSA-N Xanthurenic acid 2 6497 6.425 204.02959 FBZONXHGGPHHIY-UHFFFAOYSA-N Hypoxanthine 1 2260 4.77 135.03023 FDGQSTZJBFJUBT-UHFFFAOYSA-N 4-Hydroxybenzoic acid 2,4 2348 1.527 137.02345 FJKROLUGYXJWQN-UHFFFAOYSA-N 6'-Sialyllactose 4 24846 9.811 632.20581 FLXUDTRTHITHST-UHWLIUQISA-M Hemistercobilin glucuronide 4 22155 6.376 481.21957 FNQYLCBSASBCSI-NHUYWXRWSA-N Hydroquinone sulfate 4 5437 0.924 188.98587 FPXPQMOQWJZYBL-UHFFFAOYSA-N Asp-Asp 3 9400 9.611 247.05695 FRYULLIZUDQONW-IMJSIDKUSA-N Naringenin 4 10998 1.137 271.06213 FTVWIRXFELQLPI-UHFFFAOYSA-N Glycochenodeoxycholic acid 2,4 21052 4.429 448.30789 GHCZAUBVMUEKKP-GYPHWSFCSA-N D-Pantothenic Acid 1 7463 3.477 218.10326 GHOKWGTUZJEAQD-UHFFFAOYSA-N Bergaptol 3 6294 1.104 201.01926 GIJHDGJRTUSBJR-UHFFFAOYSA-N 2,3-Pyridinedicarboxylic acid 4 4028 9.082 166.01382 GJAWHXHKYYXBSV-UHFFFAOYSA-N 2,3-Dihydroxybenzoic acid 2,4 3189 2.64 153.01849 GLDQAMYCGOIJDV-UHFFFAOYSA-N 3-Methylxanthine 2 3982 2.733 165.04103 GMSNIKWWOQHZGF-UHFFFAOYSA-N Asp-Gln 3 10325 9.629 260.08908 GSMPSRPMQQDRIB-WHFBIAKZSA-N 4-Hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid sulfate 4 13329 2.481 305.03433 GSTPJGFSDIEVSY-UHFFFAOYSA-N trans-Aconitic acid 2,4 3292 8.02 154.99794 GTZCVFVGUGFEME-HNQUOIGGSA-N Lactose 2,4 15741 8.88 341.10953 GUBGYTABKSRVRQ-QKKXKWKRSA-N D-2-Phosphoglyceric acid 3 5141 9.589 184.98535 GXIURPTVHJPJLF-UWTATZPHSA-N 5.beta.-Androst-1-en-17.beta.-ol-3-one glucuronide 4 21587 6.032 463.2345 GZINRGWAIOLDPR-FJHZSEBYSA-N Kynurenic acid 1 5395 6.104 188.0347 HCZHHEIFKROPDY-UHFFFAOYSA-N D-(+)-Arabitol 1,4 3120 7.001 151.06035 HEBKCHPVOIAQTA-QWWZWVQMSA-N Glu-His 3 11777 9.784 283.10501 HKTRDWYCAUTRRL-YUMQZZPRSA-N Carbamoyl-aspartic acid 3 4569 7.862 175.03574 HLKXYZVTANABHZ-UHFFFAOYSA-N 3-Hydroxyindolin-2-one sulfate 4 8064 1.405 227.99741 HLYCAHONCGGOOJ-UHFFFAOYSA-N Histidine 2 3262 9.305 154.06155 HNDVDQJCIGZPNO-YFKPBYRVSA-N Citraconic acid (2-methylmalate) 2 1939 1.387 129.01836 HNEGQIOMVPPMNR-IHWYPQMZSA-N Pterine 1 3762 5.105 162.04141 HNXQXTQTPAJEJL-UHFFFAOYSA-N 2'-O-Methylinosine 2,4 11655 3.978 281.08899 HPHXOIULGYVAKW-IOSLPCCCSA-N Taurolithocholic acid sulfate 4 11602 5.597 280.62265 HSNPMXROZIQAQD-GBURMNQMSA-N Asp-His 3 10880 9.799 269.08923 HSPSXROIMXIJQW-BQBZGAKWSA-N Blood Group A Trisaccharide 4 24217 8.851 574.19891 HUMHYXGDUOGHTG-HEZXSMHISA-N Sulfanilic acid 3 4375 5.116 172.00664 HVBSAKJJOYLTQU-UHFFFAOYSA-N L-2-Hydroxyglutaric acid 4 2925 8.239 147.02899 HWXBTNAVRSUOJR-UHFFFAOYSA-N 4-Pyridoxic acid 1 5008 2.62 182.04523 HXACOUQIXZGNBF-UHFFFAOYSA-N Suberylglycine 3 8244 7.12 230.10335 HXATVKDSYDWTCX-UHFFFAOYSA-N Oxypurinol 3 3101 4.538 151.02547 HXNFUBHNUDHIGC-UHFFFAOYSA-N Homovanillic acid sulfate 4 10351 3.79 261.0076 IACOAKYXFIWAQN-UHFFFAOYSA-N 3-Hydroxybenzaldehyde 2,4 1595 1.368 121.02859 IAVREABSGIHHMO-UHFFFAOYSA-N 3,4-Dihydroxybenzaldehyde 3 2352 4.267 137.02357 IBGBGRVKPALMCQ-UHFFFAOYSA-N Phloroglucinolcarboxylic acid 4 4217 5.845 169.01338 IBHWREHFNDMRPR-UHFFFAOYSA-N Catechol glucuronide (?) 5 11886 7.305 285.06168 ICPYZFZFSLTYID-SDQGTYQYSA-N Homogentisic acid 2,4 4094 2.623 167.03415 IGMNYECMUMZDDF-UHFFFAOYSA-N Acetaminophen sulfate 3 8222 1.384 230.01248 IGTYILLPRJOVFY-UHFFFAOYSA-N N-Acetyl-valine 3 3502 1.849 158.0816 IHYJTAOFMMMOPX-UHFFFAOYSA-N DL-Sulforaphane N-acetyl-L-cysteine 4 15572 6.537 339.05176 IIHBKTCHILXGOT-KMYGYIBBSA-N Gly-Lys 3 6405 9.624 202.11923 IKAIKUBBJHFNBZ-LURJTMIESA-N Baicalin 4 20904 6.55 445.07791 IKIIZLYTISPENI-YRIDSSQKSA-N (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid 2 5539 1.88 190.05072 ILGMGHZPXRDCCS-UHFFFAOYSA-N DL-Cystathionine 1 7647 9.82 221.05991 ILRYLPWNYFXEMH-UHFFFAOYSA-N 3-Hydroxyacetaminophen 4 4038 1.294 166.05005 IPFBMHOMTSBTSU-UHFFFAOYSA-N p-Acetamidophenyl .beta.-D-glucuronide 1 14729 7.68 326.08844 IPROLSVTVHAQLE-BYNIDDHOSA-N Uracil 2 1191 2.23 111.01892 ISAKRJDGNUQOIC-UHFFFAOYSA-N Ethyl-beta-glucuronide 1 7652 7.712 221.06636 IWJBVMJWSPZNJH-UQGZVRACSA-N Piperine -CH2 +3H2 (desmethyltetrahydropiperine) sulfate 5 16682 0.973 356.11807 IXGUHQPGZVROHA-UHFFFAOYSA-N 2-Aminophenol acetate sulfate (?) 5 8232 1.029 230.01299 JCVGTUVGDOWZJE-UHFFFAOYSA-N 3-Methyl-L-histidine 1 4170 9.352 168.07701 JDHILDINMRGULE-UHFFFAOYSA-N Glutaric acid 2 2028 2.937 131.03392 JFCQEDHGNNZCLN-UHFFFAOYSA-N Phenylacetylglutamine 1 10518 5.951 263.10413 JFLIEFSWGNOPJJ-JTQLQIEISA-N Dihydrodaidzein 4 9944 1.176 255.06664 JHYXBPPMXZIHKG-UHFFFAOYSA-N Chlorthalidone 4 15446 1.38 337.00653 JIVPVXMEBJLZRO-UHFFFAOYSA-N 2-Hydroxy-3-methoxybenzaldehyde 4 3116 2.04 151.03946 JJVNINGBHGBWJH-UHFFFAOYSA-N p-Cresol glucuronide 3 11765 6.584 283.08289 JPAUCQAJHLSMQW-NJMOVEGISA-N Threonic acid 2 2251 9.329 135.02884 JPIJQSOTBSSVTP-GBXIJSLDSA-N Salicylic acid .beta.-D-O-glucuronide 4 13882 8.298 313.05658 JSCWDKKMLIQCMR-UNLLLRGISA-N Glu-Thr 1 9419 9.355 247.09361 JSIQVRIXMINMTA-ZDLURKLDSA-N 4-Hydroxyphenyllactic acid 1 4928 3.803 181.0502 JVGVDSSUAVXRDY-UHFFFAOYSA-N Lactic acid 2 518 3.816 89.02322 JVTAAEKCZFNVCJ-UHFFFAOYSA-N Lactobionic acid 4 16732 9.535 357.10403 JYTUSYBCFIZPBE-AMTLMPIISA-N Propofol .beta.-D-glucuronide 4 16512 4.347 353.16113 JZSJIASBMOIIKI-RUKPJNHUSA-N Hydrochlorothiazide 4 12700 1.362 295.9574 JZUFKLXOESDKRF-UHFFFAOYSA-N (-)-N-Acetylneuraminic acid 4 13545 8.837 308.099 KBGAYAKRZNYFFG-BOHATCBPSA-N N-Acetylhistidine 1 6007 8.068 196.07225 KBOJOGQFRVVWBH-ZETCQYMHSA-N Mesalamine 2 3146 3.498 152.03429 KBOPZPXVLCULAV-UHFFFAOYSA-N Ethylenediaminetetraacetic acid 3 12372 9.763 291.08401 KCXVZYZYPLLWCC-UHFFFAOYSA-N Lysine 2 2848 9.518 145.09735 KDXKERNSBIXSRK-YFKPBYRVSA-N Succinic acid 1 1452 4.175 117.01846 KDYFGRWQOYBRFD-UHFFFAOYSA-N 3-(3-Hydroxyphenyl)-3-hydroxypropanoic acid 3 4931 2.252 181.05028 KHTAGVZHYUZYMF-UHFFFAOYSA-N Ethyl sulfate 3 1750 1.414 124.99036 KIWBPDUYBMNFTB-UHFFFAOYSA-N 3-Coumaric acid 2 3843 1.357 163.03934 KKSDGJDHHZEWEP-SNAWJCMRSA-N S-Methyl-3-thioacetaminophen 4 5993 1.329 196.04301 KNDKLDWGYWQCCJ-UHFFFAOYSA-N Citric acid 2 5618 9.342 191.01926 KRKNYBCHXYNGOX-UHFFFAOYSA-N Ferulic acid 1 5762 1.763 193.05013 KSEBMYQBYZTDHS-HWKANZROSA-N N-Acetyl-L-glutamine 3 5301 7.717 187.07208 KSMRODHGGIIXDV-YFKPBYRVSA-N N-(2-Furoyl)glycine 1 4148 4.031 168.02946 KSPQDMRTZZYQLM-UHFFFAOYSA-N N-Acetylalanine 2 1973 5.151 130.04994 KTHDTJVBEPMMGL-UHFFFAOYSA-N Indoxyl-beta-D-glucuronide 2,4 13540 6.724 308.07816 KUYNOZVWCFXSNE-BYNIDDHOSA-N 3-O-Methylgallic acid 4 5061 5.704 183.02907 KWCCUYSXAYTNKA-UHFFFAOYSA-N Dodecylbenzenesulfonic acid 4 14703 3.096 325.18509 KWXICGTUELOLSQ-UHFFFAOYSA-N Hydroxyphenylacetylglycine (3- or 4-) (?) 5 6762 2.739 208.06123 KXGBGKNQHLRGKR-UHFFFAOYSA-N 5-(3',5'-dihydroxyphenyl)-4-hydroxypentanoic acid sulfate 4 13326 5.549 305.03418 KZIXDBSFYKKBMP-UHFFFAOYSA-N Uric acid 3 4088 7.727 167.02039 LEHOTFFKMJEONL-UHFFFAOYSA-N Cystine 1 8776 9.872 239.01643 LEVWYRKDKASIDU-IMJSIDKUSA-N 2-Hydroxyquinoline 2,4 2747 1.053 144.0446 LISFMEBWQUVKPJ-UHFFFAOYSA-N 7-Hydroxycoumarin sulfate 4 8909 0.963 240.98131 LJOOSFYJELZGMR-UHFFFAOYSA-N 3-Cysteinylacetaminophen 3 10869 7.493 269.06024 LLHICPSCVFRWDT-QMMMGPOBSA-N N-formylanthranilate 3 3901 1.609 164.03452 LLLPDUXGHXIXIW-UHFFFAOYSA-N Urocanic acid 1 2359 3.528 137.03494 LOIYMIARKYCTBW-OWOJBTEDSA-N Xanthine 3 3103 5.476 151.02547 LRFVTYWOQMYALW-UHFFFAOYSA-N 4-Hydroxyomeprazole sulfide 4 13966 1.947 314.09705 LVUFHVGKGMRSQW-UHFFFAOYSA-N 3-Hydroxyphenylacetylglutamine (?) 5 11544 7.131 279.09915 LZJXOHRONRTVRW-JTQLQIEISA-N trans-Traumatic acid 4 8045 1.361 227.129 MAZWDMBCPDUFDJ-VQHVLOKHSA-N Daidzein glucuronide (1) (Metlin) 4 20280 6.871 429.0834 MMIBOZXVZLENRZ-DAZJWRSOSA-N Glyceraldehyde 1 534 7.741 89.02335 MNQZXJOMYWMBOU-UHFFFAOYSA-N Serine 2 997 8.585 104.03439 MTCFGRXMJLQNBG-UHFFFAOYSA-N D-(+)-Raffinose 1,4 22775 9.5 503.16174 MUPFEKGTMRGPLJ-ZQSKZDJDSA-N vanillin 2,4 3105 1.022 151.03894 MWOOGOJBHIARFG-UHFFFAOYSA-N Anserine 1 8820 9.486 239.11481 MYYIAHXIVFADCU-QMMMGPOBSA-N 3-Hydroxybenzoic acid sulfate 4 7352 3.3 216.98097 MZYPOJMKJHCOQG-UHFFFAOYSA-N Asp-Tyr 3 12672 8.739 295.09381 NALWOULWGHTVDA-UWVGGRQHSA-N Phosphoric acid 2 705 9.896 96.95901 NBIIXXVUZAFLBC-UHFFFAOYSA-N Urolithin A glucuronide + sulfate 4 22186 7.447 483.02524 NCXKKLRPGATBDC-JKPQCYAASA-N 3-Hydroxyoctanoic acid 4 3573 5.747 159.10194 NDPLAKGOSZHTPH-UHFFFAOYSA-N 2-Hydroxy-3-methylbutyric acid 2,4 1464 1.808 117.0548 NGEWQZIDQIYUNV-UHFFFAOYSA-N N-Acetylcytidine 1 11830 4.88 284.08942 NIDVTARKFBZMOT-PEBGCTIMSA-N 1,7-Dimethyluric acid 1 5914 4.051 195.05171 NOFNCLGCUJJPKU-UHFFFAOYSA-N S-Sulfocysteine 3 6237 7.934 199.96878 NOKPBJYHPHHWAN-REOHCLBHSA-N 3-Hydroxy-3-methylglutarate 1,4 3693 6.816 161.04477 NPOAOTPXWNWTSH-UHFFFAOYSA-N 4-Hydroxy-6-methyl-2-pyrone 2,4 1759 1.335 125.02332 NSYSSMYQPLSPOD-UHFFFAOYSA-N Targinine 2 5315 9.094 187.11952 NTNWOCRCBQPEKQ-YFKPBYRVSA-N Asp-Thr 3 8423 9.484 233.07779 NTQDELBZOMWXRS-IWGUZYHVSA-N Allantoic acid 2 4570 8.603 175.04663 NUCLJNSWZCHRKL-UHFFFAOYSA-N N,N-Dimethylarginine 1 6340 8.897 201.1353 NWGZOALPWZDXNG-UHFFFAOYSA-N .alpha.-L-Asp-L-Lys 3 10331 9.801 260.1257 OAMLVOVXNKILLQ-BQBZGAKWSA-N Isocitric acid 3 5622 8.029 191.0193 ODBLHEXUDAPZAU-UHFFFAOYSA-N D-Pyroglutamic acid 2 1890 7.739 128.03442 ODHCTXKNWHHXJC-UHFFFAOYSA-N Arginine 1 4479 9.43 173.10367 ODKSFYDXXFIFQN-BYPYZUCNSA-N Allopurinol 3 2262 2.513 135.03053 OFCNXPDARWKPPY-UHFFFAOYSA-N Malonic acid 2 948 4.19 103.00263 OFOBLEOULBTSOW-UHFFFAOYSA-N Finasteridecarboxylic acid 4 19083 1.81 401.245 OFTBMAPJHKDDJV-MKMSXTRJSA-N Adenosine 1 10706 4.812 266.09027 OIRDTQYFTABQOQ-KQYNXXCUSA-N N-Acetylglycine 2 1400 7.476 116.03442 OKJIRPAQVSHGFK-UHFFFAOYSA-N 3-(Hydroxymethyl)phenol 2 1676 2.133 123.04408 OKVJCVWFVRATSG-UHFFFAOYSA-N 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone sulfate (?) 5 13175 1.172 303.01855 OMISYDASOKPVDK-UHFFFAOYSA-N 2-Hydroxyhippuric acid 1 5822 2.397 194.04538 ONJSZLXSECQROL-UHFFFAOYSA-N Proline-hydroxyproline 1 8035 8.558 227.10353 ONPXCLZMBSJLSP-CSMHCCOUSA-N N-Acetylaspartylglutamic acid 1 13186 8.202 303.0835 OPVPGKGADVGKTG-UHFFFAOYSA-N Umbelliferone 3 3681 1.086 161.02374 ORHBXUUXSCNDEV-UHFFFAOYSA-N 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone glucuronide (Isomer 1) 5 18125 7.013 383.09946 OTBJYBQGMPICIK-MZPFBAALSA-N N-Acetyl-aspartic acid 1 4508 7.746 174.04036 OTCCIMWXFLJLIA-BYPYZUCNSA-N N-Acetylglucosamine 1,4 7583 7.112 220.08278 OVRNDRQMDRJTHS-FMDGEEDCSA-N N-Acetylmannosamine 1,4 7581 7.025 220.08238 OVRNDRQMDRJTHS-OZRXBMAMSA-N 2'-O-Methylguanosine 2 12724 5.655 296.10071 OVYNGSFVYRPRCG-KQYNXXCUSA-N 7.alpha.,17.alpha.-Dimethyl-5.beta.-androstane-3.alpha.,17.beta.-diol glucuronide 4 22580 6.052 495.29709 PCMAVZDVKFXHRU-JAOKJGKVSA-N (-)-Hydroxycitric acid lactone 4 5451 8.624 189.00398 PFHZIWAVXDSFTB-CVYQJGLWSA-N 3-Methylcrotonylglycine 2 3383 2.767 156.06595 PFWQSHXPNKRLIV-UHFFFAOYSA-N 3-Methylcatechol 1,4 1673 0.902 123.04403 PGSWEKYNAOWQDF-UHFFFAOYSA-N 3-(1-Pyrazolyl)-alanine 2 3256 7.512 154.06133 PIGOPELHGLPKLL-YFKPBYRVSA-N 4-Methylcatechol glucuronide 4 12900 6.735 299.07739 PLHZIQGSGAGOQO-NJMOVEGISA-N 2-Hydroxycinnamic acid 2 3845 1.635 163.0394 PMOWTIHVNWZYFI-AATRIKPKSA-N Allantoin 1 3427 5.517 157.03615 POJWUDADGALRAB-UHFFFAOYSA-N Undecenedioic acid (1) 4 7115 1.348 213.11325 PRHYKPOPIDLQKJ-SOFGYWHQSA-N Losartan 1 19957 1.275 421.1557 PSIFNNKUMBGKDQ-UHFFFAOYSA-N Asp-Arg 3 12152 9.808 288.13147 PSZNHSNIGMJYOZ-WDSKDSINSA-N Pseudouridine 1 9107 6.895 243.0625 PTJWIQPHWPFNBW-GBNDHIKLSA-N Metoprolol acid 3 10713 5.644 266.14047 PUQIRTNPJRFRCZ-UHFFFAOYSA-N 1,4-Cyclohexanedicarboxylic acid 2,4 4351 1.697 171.06573 PXGZQGDTEZPERC-UHFFFAOYSA-N Orotic acid 2 3303 7.312 155.00922 PXQPEWDEAKTCGB-UHFFFAOYSA-N N-Formylmethionine 2 4632 4.086 176.03822 PYUSHNKNPOHWEZ-YFKPBYRVSA-N Caffeic acid 2 4811 1.574 179.03455 QAIPRVGONGVQAS-DUXPYHPUSA-N 1-Methyluric acid 1 4923 5.88 181.03606 QFDRTQONISXGJA-UHFFFAOYSA-N Hippuric acid 2 4749 3.102 178.05028 QIAFMBKCNZACKA-UHFFFAOYSA-N Tryptophan 1 6451 6.752 203.08221 QIVBCDIJIAJPQS-UHFFFAOYSA-N Urolithin A glucuronide 4 19144 6.977 403.06778 QMPHAAMUHRNZSL-JKPQCYAASA-N HOMOVANILLATE 2,4 4927 1.42 181.05019 QRMZSPFSDQBLIX-UHFFFAOYSA-N Homoarginine 2 5314 9.324 187.11934 QUOGESRFPZDMMT-YFKPBYRVSA-N 3-(3-Hydroxyphenyl)propionic acid 1 3996 1.305 165.05513 QVWAEZJXDYOKEH-UHFFFAOYSA-N Dihydrohippuric acid (?) 5 4886 2.821 180.06573 QXHJRNVPNQKMLR-UHFFFAOYSA-N D-Arabinonic acid 4 3969 8.324 165.03963 QXKAIJAYHKCRRA-JJYYJPOSSA-N Pyridoxal 2 4044 2.097 166.05023 RADKZDMFGJYCBB-UHFFFAOYSA-N Glyceric acid 2 1015 7.746 105.01836 RBNPOMFGQQGHHO-UHFFFAOYSA-N 2'-O-Methylcytidine 2 10039 5.037 256.09406 RFCQJGFZUQFYRF-UHFFFAOYSA-N GLYCOCHOLATE 4 21615 6.097 464.30246 RFDAIACWWDREDC-FRVQLJSFSA-N Fluconazole 3 13355 1.369 305.10663 RFHAOTPXVQNOHP-UHFFFAOYSA-N N-Acetylglutamic acid 2 5398 7.742 188.05582 RFMMMVDNIPUKGG-YFKPBYRVSA-N D-Gluconic acid 4 5905 8.656 195.05049 RGHNJXZEOKUKBD-SQOUGZDYSA-N 3'-.alpha.-Sialyl-N-acetyllactosamine 4 25094 9.425 673.23175 RGZDLTASXRMKKF-RXEVBYPSSA-N Urolithin A 3 8015 1.246 227.03497 RIUPLDUFZCXCHM-UHFFFAOYSA-N N-Acetyl-D-galactosamine 4-sulfate 4 12975 5.322 300.03958 RKFMAQNDSSSRTH-OSMVPFSASA-N Pro-Gly 3 4358 8.26 171.07684 RNKSNIBMTUYWSH-YFKPBYRVSA-N Hexahydrohippuric acid 3 5121 2.664 184.09735 ROXXNENGCGLRSW-UHFFFAOYSA-N 6'-Sialyl-N-acetyllactosamine 4 25092 9.602 673.23114 RPSBVJXBTXEJJG-RAMSCCQBSA-N N2,N2-Dimethylguanosine 2 13687 5.442 310.11642 RSPURTUNRHNVGF-IOSLPCCCSA-N 5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone glucuronide 4 18124 6.369 383.09903 RUSMDDXSDLDLKU-CFWLQDGUSA-N Acetaminophen 1 3061 1.386 150.05508 RZVAJINKPMORJF-UHFFFAOYSA-N Dehydroascorbic acid 1 4443 4.634 173.00856 SBJKKFFYIZUCET-JLAZNSOCSA-N 3-Hydroxyhippuric acid sulfate 3 11186 7.254 274.00333 SBLCKJXUMHOIBU-UHFFFAOYSA-N Gly-Asp 3 5461 9.23 189.05125 SCCPDJAQCXWPTF-VKHMYHEASA-N Erythronolactone 2 1450 4.381 117.01842 SGMJBNSHAZVGMC-PWNYCUMCSA-N Pro-Gln 3 9057 8.638 242.11449 SHAQGFGGJSLLHE-BQBZGAKWSA-N Glu-Val 3 9287 8.398 245.11464 SITLTJHOQZFJGG-XPUUQOCRSA-N L-Fucitol 4 4003 5.211 165.07608 SKCKOFZKJLZSFA-KCDKBNATSA-N N2-Methylguanosine 1 12722 6.39 296.10013 SLEHROROQDYRAW-KQYNXXCUSA-N 3-Dehydroshikimic acid 4 4334 1.922 171.02928 SLWWJZMPHJJOPH-UHFFFAOYSA-N Benzenesulfonic acid 3 3412 1.813 156.99564 SRSXLGNVWSONIS-UHFFFAOYSA-N 2-Aminoethyl dihydrogen phosphate 2 2479 9.309 140.01083 SUHOOTKUPISOBE-UHFFFAOYSA-N 2-(N-Morpholino)ethanesulfonic acid 4 5835 4.986 194.04906 SXGZJKUKBWWHRA-UHFFFAOYSA-N 2'-O-Methyluridine 2 10083 2.135 257.07788 SXUXMRMBWZCMEN-ZOQUXTDFSA-N L-Gulono-1,4-lactone 4 4690 7.784 177.03967 SXZYCXMUPBBULW-SKNVOMKLSA-N Sulfate of C8H8O4 (Vanillic acid?) 5 9371 2.645 246.99182 TXRKUXPAEPOCIX-UHFFFAOYSA-N Suberic acid 1 4470 1.547 173.08116 TYFQFVWCELRYAO-UHFFFAOYSA-N Propyl sulfate (?) 5 2437 4.741 139.00636 TYRGSDXYMNTMML-UHFFFAOYSA-M???????????????????????? 4,5,7-Trihydroxyisoflavone 2,4 10866 1.156 269.04608 TZBJGXHYKVUXJN-UHFFFAOYSA-N Xanthosine 1 11756 7.32 283.069 UBORTCNDUKBEOP-UUOKFMHZSA-N Adenosine 5'-monophosphate 1 16046 8.963 346.05551 UDMBCSSLTHHNCD-KQYNXXCUSA-N Inosine 1 10752 6.153 267.07358 UGQMRVRMYYASKQ-KQYNXXCUSA-N Ethylmalonic acid 2 2026 2.24 131.03391 UKFXDFUAPNAMPJ-UHFFFAOYSA-N Asp-Pro 3 8159 9.083 229.08284 UKGGPJNBONZZCM-WDSKDSINSA-N DL-Isocitric acid lactone 4 4451 8.317 173.00867 UKZDIMBDWHZXOK-UHFFFAOYSA-N 4-Allylpyrocatechol sulfate 4 8140 0.861 229.01764 USWXDXYEVISELK-UHFFFAOYSA-N 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone 4 3771 3.869 162.05547 UTTJAIFHRUAFED-UHFFFAOYSA-N Phenaceturic acid 2 5710 2.652 192.06631 UTYVDVLMYQPLQB-UHFFFAOYSA-N (+)-11-Nor-.DELTA.9-tetrahydrocannabinol-9-carboxylic acid glucuronide 4 23157 5.551 519.2243 UWXZAZRSQQLWKH-AREXMYMPSA-N Guanine 2 3055 6.371 150.04118 UYTPUPDQBNUYGX-UHFFFAOYSA-N 4-Acetamidobutyric acid 2 2761 2.178 144.06586 UZTFMUBKZQVKLK-UHFFFAOYSA-N 3-Hydroxyphenylacetic acid sulfate (Metlin) 3 8273 3.481 230.99704 VBCLPDSIELLWDI-UHFFFAOYSA-N 2-Keto-L-gulonic acid 2,4 5747 8.33 193.03465 VBUYCZFBVCCYFD-NUNKFHFFSA-N 5-Hydroxyindolin-2-one sulfate 4 8056 1.711 227.99721 VDYXBEFIBYPOSV-UHFFFAOYSA-N N.alpha.-Acetyl-L-lysine 1 5312 8.207 187.10863 VEYYWZRYIYDQJM-ZETCQYMHSA-N 5.alpha.-Androstan-3.beta.-ol-17-one glucosiduronate 4 21653 5.807 465.24985 VFUIRAVTUVCQTF-PALHZPRPSA-N Androstan-3-ol-17-one 3-glucuronide 4 21652 5.975 465.24973 VFUIRAVTUVCQTF-SDHZCXLISA-N Asp-Asn 3 9344 9.736 246.07304 VGRHZPNRCLAHQA-IMJSIDKUSA-N rac-N,N-Didesmethyl-O-desmethylvenlafaxine glucuronide 4 19498 7.711 410.18231 VNRFTNKWISCOMJ-KUIQUDTGSA-N 3-Phenyllactic acid 2 3994 1.833 165.05501 VOXXWSYKYCBWHO-UHFFFAOYSA-N Lactitol 1,4 15878 8.675 343.12473 VQHSOMBJVWLPSR-QMRWEYQWSA-N Blood Group H Disaccharide 4 17498 8.125 371.11951 VSRVRBXGIRFARR-IFBIAYTPSA-N Guanidinosuccinic acid 1 4512 8.775 174.05159 VVHOUVWJCQOYGG-UHFFFAOYSA-N gamma-Glutamyltyrosine 2 13635 8.594 309.1095 VVLXCWVSSLFQDS-QWRGUYRKSA-N Maleic acid 2 1333 1.614 115.00262 VZCYOOQTPOCHFL-UPHRSURJSA-N Morphine-3-glucuronide 3 21476 5.524 460.16263 WAEXKFONHRHFBZ-ZXDZBKESSA-N 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone sulfate (Isomer 1) 4 12038 0.946 287.02359 WAXYAOJFDCCESK-UHFFFAOYSA-N Asp-Gly-Asp 3 13248 9.689 304.07889 WBDWQKRLTVCDSY-UHFFFAOYSA-N p-Cresol sulfate 1 5267 1.019 187.00662 WGNAKZGUSRVWRH-UHFFFAOYSA-N 3-Hydroxybutyric acid 2,4 966 1.831 103.03909 WHBMMWSBFZVSSR-UHFFFAOYSA-N 3-Hydroxyanthranilic acid 2 3149 1.376 152.03435 WJXSWCUQABXPFS-UHFFFAOYSA-N Vanillic acid 2 4102 1.319 167.03781 WKOLLVMJNQIZCI-UHFFFAOYSA-N Pimelic acid 1 3564 1.804 159.06567 WLJVNTCWHIRURA-UHFFFAOYSA-N PHENYLACETIC ACID 2 2264 1.533 135.04416 WLJVXDMOQOGPHL-UHFFFAOYSA-N Adipic acid 1 2827 2.137 145.04967 WNLRTRBMVRJNCN-UHFFFAOYSA-N 3-Hydroxycinnamoylglycine sulfate 3 12966 6.951 300.0188 WPJJXVNETDTTMH-SNAWJCMRSA-N Glucose 1,4 4819 7.742 179.05533 WQZGKKKJIJFFOK-GASJEMHNSA-N N-Tigloylglycine 1 3387 3.214 156.06602 WRUSVQOKJIDBLP-HWKANZROSA-N Piperine -CH2 +3H2 (desmethyltetrahydropiperine) glucuronide isomer (2) 5 21182 6.542 452.19235 WSOJSYWXCFPGPH-QAKXDBDYSA-N Phenyl glucuronide 3 10871 6.944 269.0668 WVHAUDNUGBNUDZ-GOVZDWNOSA-N N-Acetylleucine 2 4396 2.093 172.09738 WXNXCEHXYPACJF-UHFFFAOYSA-N Gentisic acid 1,4 3196 3.209 153.0188 WXTMDXOMEHJXQO-UHFFFAOYSA-N Methylsuccinic acid 2 2036 2.691 131.03409 WXUAQHNMJWJLTG-UHFFFAOYSA-N Cefpodoxime 2 20153 6.152 426.05563 WYUSVOMTXWRGEK-HBWVYFAYSA-N 3-Hydroxyhippuric acid 1 5834 5.699 194.04568 XDOFWFNMYJRHEW-UHFFFAOYSA-N Citramalic acid 2 2924 9.511 147.02899 XFTRTWQBIOMVPK-UHFFFAOYSA-N DL-Indole-3-lactic acid 1 6511 2.112 204.06656 XGILAAMKEQUXLS-UHFFFAOYSA-N L-Homocitrulline 2 5413 8.562 188.10349 XIGSAGMEBXLVJJ-UHFFFAOYSA-N N-omega-Acetylhistamine 1 3160 5.904 152.08221 XJWPISBUKWZALE-UHFFFAOYSA-N N-Methylglutamic acid 1 3611 8.428 160.06085 XLBVNMSMFQMKEY-BYPYZUCNSA-N Blood Group B Trisaccharide 4 23484 9.278 533.17242 XNBZPOHDTUWNMW-UHFFFAOYSA-N Taurine 2 1701 7.735 124.00645 XOAAWQZATWQOTB-UHFFFAOYSA-N Urolithin A sulfate 4 13441 1.186 306.99252 XRCVSYCEPGFDDG-UHFFFAOYSA-N Tauro-alpha-muricholic acid 2,4 23056 6.069 514.28522 XSOLDPYUICCHJX-QQXJNSDFSA-N 3-Oxo-1,8-octanedicarboxylic acid 4 7255 2.813 215.09253 XTQIBFVBYWIHIP-UHFFFAOYSA-N N-Acetyl-L-methionine 2 5540 3.252 190.05363 XUYPXLNMDZIRQH-UHFFFAOYSA-N Cysteic acid 1 4135 8.942 167.99661 XVOYSCVBGLVSOL-REOHCLBHSA-N Valproic acid .beta.-D-glucuronide (?) 4 14343 5.665 319.14032 XXKSYIHWRBBHIC-JVWRJRKNSA-N N-Cinnamoylglycine 1 6510 2.653 204.06647 YAADMLWHGMUGQL-VOTSOKGWSA-N Glu-Leu 4 10271 5.498 259.13046 YBAFDPFAUTYYRW-YUMQZZPRSA-N Catechol 1,4 1115 0.924 109.02857 YCIMNLLNPGFGHC-UHFFFAOYSA-N Acesulfame 3 3732 1.218 161.98599 YGCFIWIQZPHFLU-UHFFFAOYSA-N Kynurenine 2 6728 6.805 207.07703 YGPSJZOEDVAXAB-UHFFFAOYSA-N Salicylic acid 2 2345 1.366 137.02341 YGSDEFSMJLZEOE-UHFFFAOYSA-N 4-Hydroxymandelic acid 2 4100 5.2 167.03447 YHXHKYRQLYQUIH-UHFFFAOYSA-N 3-Methylhippuric acid 3 5708 2.357 192.06621 YKAKNMHEIJUKEX-UHFFFAOYSA-N 3'-O-Methyluridine 2 10082 2.324 257.0777 YKNATSNMFLEFRB-ZOQUXTDFSA-N Enterolactone glucuronide (Isomer 1) 5 21881 5.955 473.14636 YPASCVZALRQWQG-IWBFYZQRSA-N 3-Hydroxycinnamoic acid sulfate 4 9091 1.988 242.99736 YPXHXDXMTWPQTO-UHFFFAOYSA-N 3,4-Dihydroxybenzoic acid 2 3187 2.413 153.01848 YQUVCSBJEUQKSH-UHFFFAOYSA-N 5-Hydroxylysine 2 3718 9.782 161.09259 YSMODUONRAFBET-UHNVWZDZSA-N L-Saccharopine 3 11310 9.769 275.12552 ZDGJAHTZVHVLOT-UHFFFAOYSA-N Glutamine 2 2843 8.517 145.06116 ZDXPYRJPNDTMRX-UHFFFAOYSA-N P-Anisic acid 2 3106 1.22 151.03897 ZEYHEAKUIGZSGI-UHFFFAOYSA-N Theophylline 1 4834 1.421 179.05669 ZFXYFBGIUFBOJW-UHFFFAOYSA-N Glycyl-L-4-hydroxyproline 3 5300 9.14 187.07201 ZJQXGJBINIMBOY-UHNVWZDZSA-N 5.alpha.-Androstan-3.alpha.,17.beta.-diol-17.beta.-glucuronide 4 21714 6.346 467.26578 ZJYZOWMDMWQJIV-WWLGJQRMSA-N 2,8-Quinolinediol sulfate (?) 5 8850 2.655 239.99759 ZLYUIVZAQHFCNP-UHFFFAOYSA-N 4-Hydroxyhippuric acid 1 5829 5.871 194.04553 ZMHLUFWWWPBTIU-UHFFFAOYSA-N 5.alpha.-Androstan-3.beta.-ol-17-one sulfate 4 17406 1.318 369.17468 ZMITXKRGXGRMKS-LUJOEAJASA-N Guanosine-3',5'-cyclic monophosphate 1 15924 8.248 344.04013 ZOOGRGPOEVQQDX-BDXYJKHTSA-N N-Acetylsulfanilic acid 3 7141 4.803 214.01781 ZQPVMSLLKQTRMG-UHFFFAOYSA-N Daidzein 1,4 9776 1.268 253.05092 ZQSIJRDFPHDXIC-UHFFFAOYSA-N N-Isovalerylglycine 1 3501 2.637 158.0816 ZRQXMKMBBMNNQC-UHFFFAOYSA-N Chenodeoxycholic acid 24-acyl-.beta.-D-glucuronide 4 24108 6.277 567.31805 ZTJBLIAPAIPNJE-BWGRGVIUSA-N Homocystine 2 10742 9.559 267.04807 ZTVZLYBCZNMWCF-UHFFFAOYSA-N Asp-Leu 4 9285 8.105 245.11459 ZVDPYSVOZFINEE-BQBZGAKWSA-N 6-Sialylgalactose 4 21779 9.575 470.15207 ZWJUGLBUMFWRAR-TXFPQSCTSA-N METABOLITES_END #END