#METABOLOMICS WORKBENCH bcdefelice_20240729_074042 DATATRACK_ID:5042 STUDY_ID:ST003356 ANALYSIS_ID:AN005497 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 POSITIVE 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_Pos_128_QE1_HILIC_022 SEVO001_Pos_221_QE1_HILIC_016 SEVO001_Pos_1741_QE1_HILIC_026 SEVO001_Pos_1742_QE1_HILIC_028 SEVO001_Pos_1746_QE1_HILIC_012 SEVO001_Pos_1747_QE1_HILIC_036 SEVO001_Pos_1748_QE1_HILIC_038 SEVO001_Pos_1749_QE1_HILIC_010 SEVO001_Pos_1754supt_QE1_HILIC_044 SEVO001_Pos_1755_QE1_HILIC_014 SEVO001_Pos_1756_QE1_HILIC_040 SEVO001_Pos_1757_QE1_HILIC_018 SEVO001_Pos_1761_QE1_HILIC_050 SEVO001_Pos_1762_QE1_HILIC_024 SEVO001_Pos_N1_QE1_HILIC_052 SEVO001_Pos_N2_QE1_HILIC_042 SEVO001_Pos_N3_QE1_HILIC_034 SEVO001_Pos_N4_QE1_HILIC_048 SEVO001_Pos_N5_QE1_HILIC_046 SEVO001_Pos_N6_QE1_HILIC_020 SEVO001_BK_1_Pos_QE1_HILIC_006 SEVO001_BK_2_Pos_QE1_HILIC_030 SEVO001_BK_3_Pos_QE1_HILIC_054 SEVO001_QC_1_Pos_QE1_HILIC_008 SEVO001_QC_2_Pos_QE1_HILIC_032 SEVO001_QC_3_Pos_QE1_HILIC_056 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_1-Methylnicotinamide-d3 515537440 389833600 502357408 228831584 284336896 594151616 217772768 178264640 574953472 371782592 425864992 506847616 226045824 578005120 524921440 611389824 573633280 419808288 614893504 419196064 1060859904 1041115072 1072871616 354671136 348609664 343505888 1_Acetylcarnitine_d3 261995088 596019776 831506176 300526048 291671072 530225440 533436288 525434656 577927104 263599712 716034496 422439008 582280768 1095193216 760809664 1059486144 830470144 650020480 977491328 458217184 1455329920 1724109696 1592660608 544261440 540484608 524914464 1_Alanine_d3 37879120 33331550 49712360 36884616 31896388 38751712 41861340 30635970 45229928 40568580 40268740 35199920 46749904 43729636 35034072 45589260 38801340 32309350 65671108 41189940 71233800 84931464 81031216 35046536 38362164 35907048 1_Arginine_d7 1408547 1270361 1763892 1251377 1315974 2174194 1558211 1200336 2129819 2102160 1811030 2499320 1735342 1630899 1694958 1499018 1625654 2212189 2580393 1394156 1768389 2456428 2541408 1975026 2126624 2213457 1_Carnitine_d3 105636456 189427200 277961248 122131144 108097136 61893928 84146976 81471264 64099320 142902208 246964032 183259840 155829840 279540704 407041664 373742720 264658144 182796848 303011584 215438880 1220816256 1449154176 1489640448 121113960 113904200 110170088 1_Choline_d9 138551216 89148136 196113072 135816896 114392400 112713056 125264552 68736624 199083904 155986880 184242864 205150336 101408200 188922928 253260864 234944096 203646656 163061744 265050432 143887296 360279648 361000384 352862624 142011408 134475488 141802080 1_Creatine_d3 908551 816203 1417671 1047460 614951 1678121 1248118 194035 1162423 363934 759757 145713 2273165 2170516 532667 2869823 1042428 0 6338292 1919873 15966870 18681136 17339030 691255 797537 545781 1_Creatinine_d3 3696449 3062464 8429260 2964746 1582332 3563906 3456076 3300907 3090950 2921052 5059080 4787646 4307593 4694662 9501534 8760518 4462702 4003086 9311440 6014586 323445216 322163456 328125632 3663357 4197266 3986288 1_CUDA iSTD 86733288 78562552 92479128 104956904 47573432 30369472 14233467 71643016 38959012 33280222 57532072 66196632 108530248 108517112 125671168 128746464 115773048 86001440 117861208 109435616 133347216 133178384 131448376 63587744 64203136 61448068 1_Glutamic Acid_d3 9260446 9505394 27747326 8473156 7976571 10130112 9426366 8899846 12488309 10945407 11602671 13944860 9990410 11049437 11187634 12088943 9985531 11783610 16782480 10566992 18915182 27473238 24697924 16977906 10350079 10778659 1_Glutamine_d5 37657308 50452444 64055396 28223592 27032200 50590616 36119468 48635372 44926720 42786948 43234180 42259092 54885240 46114608 47049212 49182684 35821748 30898166 61363464 47300924 76087656 86894600 75502264 44958208 41237704 41808660 1_Lysine-d8 2333993 1520940 2481428 950894 1793838 2803687 2555306 1534486 4160478 2842527 2012596 3961753 1979842 2564070 3983718 1428260 2612886 4071019 4119444 2597714 1952296 2339391 2168202 3018030 3331837 3267310 1_Methionine_d8 12086164 20056514 30081164 22444376 10698455 20014044 11847973 11807976 25678640 14343465 13043875 26636066 16431298 15546744 11808355 19302432 22770110 15161307 8408633 10184319 18986720 20098060 24406274 14273584 14170188 14410208 1_Phenylalanine-d8 41514460 39417600 55538416 40575756 35248484 45893384 38845040 40864260 47105376 41653084 45448288 49496252 42093436 49250524 51801968 50630716 47691008 38969164 59017484 43448228 34922428 58333140 47124900 41344760 41341652 42736696 1_Serine_d3 1154552 1358532 2091870 1101694 1101003 4155418 2130852 1275234 1883794 1327840 1730683 1448571 1516906 1260167 1407761 1760391 1253568 1076930 1993409 1291226 1267976 1960273 1948291 1382552 1335108 1565734 1_TMAO_d9 53658980 72360840 122031360 71305472 46318444 82367096 60085624 278812 53657488 59669492 74446248 97550312 67607856 86957624 98076216 89390640 107790376 76455456 102207384 77937544 134698112 142997600 143056448 55990876 54322852 54734312 1_Tryptophan-d5 13283588 17618188 23180880 11298706 10263561 19803036 17088884 11585604 16503743 16354609 15124155 18824998 14929824 16208884 18610540 18580084 18233996 16949436 19335580 15101406 15783745 18809350 17231030 14192764 14564036 12852626 Ibuprofen .beta.-D-glucuronide 0 0 0 0 0 0 0 296504640 1252734 0 0 0 310416544 0 0 0 0 100834 0 4815844 0 0 0 40305908 36561936 42454652 Pro-Ser 3161078 1946190 3831606 4202338 12654068 5884804 3595270 11240095 2941058 5704446 1366068 5514470 5699381 1304534 4921794 1745356 40852480 5446519 2861124 1446673 0 23909 8926 7308237 6750356 7112722 Isoleucine 16231769 12100519 16367210 37810020 34186308 22341436 15495268 21441518 40772148 18916402 11067303 22825694 16412474 13883795 9937536 11155912 20625548 44645176 6995634 6684612 624888 1060150 831998 20055726 20523408 18930618 Ornithine 3254530 3109016 1580295 2947252 4047416 3120364 6423922 4920444 2703940 4273267 1461719 3426498 636015488 2157958 4435044 1312135 3197614 9731241 2376078 2366620 105553 91326 128878 24005224 36088724 32925094 LikelyColonicOrigin_Piperine -CH2 +3H2 +O (hydroxydesmethyltetrahydropiperine) sulfate isomer (1) 33375114 561202 24598800 444341 29696172 380900 60738264 41316980 0 17931692 1152431 279286 44828596 54075408 5954340 25654260 7204028 47930 210594 3969327 0 0 6462 14925819 15119094 16304693 Riboflavin 160799 1234430 7878149 2099819 46437116 10415140 5845573 228390 9708127 10983658 28943616 24202120 613970 4447726 5079817 14050980 9854626 11972606 3594634 1171546 0 0 0 10759823 10558864 10733035 2,5,7,8-Tetramethyl-2-(.beta.-carboxyethyl)-6-hydroxychroman 102042 403798 138155 302121 461261 319951 661560 14603046 233028 3742831 98949 3313178 426457 262124 77184 660519 368528 430593 157954 212796 25410 12719 13018 1853747 1861372 2025022 L-Threonine 49112040 12366002 18256672 57427784 75248328 26674310 53615432 16265690 51310976 42499604 18669926 34146084 44031316 21898404 17762508 10722944 26906830 51784840 15600929 17277648 248929 367393 207060 34223004 36179292 34515008 (+)-Dihydrocervone 1918161 4778024 1406882 1876434 619622 1538979 2524588 5464722 6153338 1037204 2288699 1603964 3261019 1405065 167625 690737 1350639 811740 326764 15958190 0 0 0 2917034 2981900 3000370 3-Methyloxyindole 1926094 197241 751753 464655 1998586 336568 10583701 41878456 155841 2302258 241085 1322783 5134554 1710105 561065 804427 108974 239478 391508 185582 8683 6328 33090 4713936 4439732 4090592 D,L-N,N-Didesmethyl-O-desmethylvenlafaxine 0 0 0 98143 328011 607818 211291 481104 1458388352 76898 209901 38806 111084 278786 143854 266350 809880 126043 313862 125342 10101 6568 26762 258010400 244552736 244822336 N-Acetyl-L-carnosine 761038400 374861664 517012672 1084771712 1645761792 564377728 1169340032 825616768 1127218816 853717248 534762752 756117568 807234304 820950208 511002176 464736928 1056176640 1198893440 578087680 857856832 0 30114 16137 910790976 879804352 954706624 L-Isoserine 4297800 3530682 2794654 2388852 2366203 2499921 3457630 3982089 7497372 3946120 3426696 4627020 1760742 3873082 910660 927279 2224162 3951232 952455 1371087 52636 138605 77091 3020166 3165840 3029602 L-Cysteine-glutathione disulfide 135654 218846 312843 107815 403827 61802 538219 210763 1211632 402155 167422 291051 238758 108101 97820 103285 118657 410807 137831 61070 0 0 0 258473 273982 325974 Guanidineacetic acid 289531840 91921792 297968672 304245440 717711296 329474112 282159360 419928736 95010424 670332864 365278688 615683840 464173312 229584544 265404016 206554080 358679264 846351168 269944352 395114048 743030 1029544 1126794 385234656 419810592 411879680 Rosuvastatin 0 0 0 0 0 0 166946480 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38567104 40216908 35062644 2-Pyridylacetic acid 1044953 1544696 1182940 10235319 1980829 2461048 19755004 871313 761823 1234144 6806336 2752444 6422666 1085872 803205 1881076 1514690 17532798 2389460 1698546 33117 58468 74792 3339381 4269572 4280026 1-Methyl-L-histidine 1509857408 1562103040 1347869952 2188401408 2600298240 2017960576 1914331520 2086785152 1994240000 1838208768 1789644032 1829991424 1819120640 1343781376 1054610368 913200256 1991769472 2017855872 1013981952 1310437888 167789 15655042 5916242 1472519424 1798779648 1875286784 Adipoyl-L-carnitine 13121875 66522652 4913083 10939684 15928280 159973 18294594 23715384 8784504 22711268 21962300 17468966 14697717 24761772 4253147 8097366 16421592 13931204 4757309 7146472 0 35563 0 14192857 13751897 14261134 LikelyColonicOrigin_2-Aminophenol acetate glucuronide (?) 311329 20028336 0 0 10001284 160389 8083064 3355250 0 2543976 834938 3902728 5175300 1015716 1191007 281489 141439 505292 3202354 2848944 0 0 0 3664352 4091724 3752204 2-Aminophenol 79830824 72633888 1775237 7404599 209785088 15189065 39997904 23103882 13580201 38290804 280245824 17845176 62758800 175752768 112557264 26992920 40529472 50839400 354592256 259173088 75962 124689 226645 125841376 124724536 123901496 Lys-Asp 19680422 16805546 3121709 23333260 21612134 23340352 46845668 28977208 29104876 65948028 9859908 46078812 16392344 8744719 3431366 4959183 10363972 40554964 16973946 7614300 0 85546 8497 19874288 22973018 22364658 (S)-Cotinine N-oxide 41999 79039 22348 28750802 461561 166005 364561 526117 34778 124459 70868520 46723 156030 169144 139985 117735 113049 82438 633924 358724 4332 22564 5733 6277440 6120212 6507865 Stachydrine 189544608 4395171328 3407164160 2741439744 1691924864 132030816 4112976640 2675571712 1418534016 585833024 157456416 975459392 109019752 5405340672 228286896 584464320 3719520256 778385536 588336256 347453856 4647211 3113680 2456321 2264551424 2215179776 2041360384 DL-Phenylalanine 284232896 99930512 139946944 266798384 390473984 282317952 165019184 220934784 414068000 200133392 156668960 227048256 398507680 152286368 94473808 120596136 242299360 325004224 79069648 102825464 420792 440296 266207 211791040 212825280 210873312 Carnosine 41380388 1629264 7514347 14986823 281004384 10144752 20946944 53974616 56263764 17511930 7095288 7203340 5982926 10997294 78396960 4476877 87325896 168799984 25073408 6265776 6748 50525 59966 60961576 65719288 59223996 His-Gln 200410 79499 210642 2206308 578936 383254 644895 289313 416023 571874 110812 649361 1809411 128288 84007 77863 303892 1073118 327265 93197 0 0 0 463278 748508 751309 O-Demethylmetoprolol 10971008 0 0 0 0 0 0 0 0 12890681 0 0 0 0 67341 0 0 0 68987 0 7055 13188 0 1335050 1577908 1475882 Creatine 1173178112 911363904 1225589632 1146961408 1381078400 941099008 955200576 2039811712 1245816704 1995184768 1606696320 2751006720 770502784 684888832 1447683200 552062080 1160702592 2589645312 265827232 616642688 1227852 2830782 3189318 1505837952 1566544128 1541822336 3-Aminophenol 7784928 285645 333894 559355 5570374 1459788 5769946 15852569 12285302 1230855 14623901 1433534 2933404 1862184 1724821 699315 495824 1263911 2728812 3851500 64266 139625 237840 5166666 4979072 4750722 N-Methyl-L-proline 28506288 273421088 55028296 19159130 3618339 63427968 173347616 482778144 33616340 46717376 100531400 34317840 40130084 97653984 11215743 12681872 52857944 12019695 112357096 14815736 205519 525566 595793 124820000 122188992 124222752 Octanoylcarnitine 187909648 72606896 11484146 126522384 79088592 77990784 42326748 30803334 16814266 40182084 21980068 49069088 14915376 37118216 15162869 10189216 42994016 35645256 12363526 47854844 6061 5503 0 51814100 48203064 49087320 N-Methylhistidine 101759168 155487008 85227384 79819656 207412832 179536144 125418856 200076832 72667872 129059920 54025216 92145696 54924632 67233656 21108924 44275940 64816208 64597512 26787224 73140416 60052 1324171 585794 512376800 93052432 88994096 Sucrose 1947964 2916182 1891910 3475020 4158967 4432614 11993426 6632862 5994280 813957 8429100 5844610 5751013 7508479 1887103 4784396 5247686 4345940 2440918 5428504 599378 513579 548434 6303402 6759294 5940880 Theanine 500236 1044139 141295 1237496 812885 3185409 3826514 2360686 648492 679998 828822 138374 3560093 335173 320198 547545 1089869 1365984 1110222 82771 23432 49490 46905 799767 814272 593583 Finasteride 20242952 99728040 25702528 7649786 13613422 17543142 14102689 475763264 17913954 9321769 5997469 10467900 7608959 4681684 3890892 4163688 7746093 11579085 73774928 2594304 1025174 5853108 3154774 20788980 19304568 19903296 2-Acetylpyrazine 1755720 22773450 10179499 32798886 11762332 23016884 9528905 9950116 17068468 7332762 13581962 7728088 10493625 5599260 5316650 4684036 22740654 95302872 4454446 3257153 73716 537031 504225 18172378 17781742 18149594 Clopidogrel carboxylic acid 0 0 0 86134 0 0 0 743407488 0 0 0 0 0 0 35333 0 0 0 0 0 0 0 0 50289984 51558348 50920448 D-Asparagine 27383594 10896474 69935064 43566328 72702600 17967628 38486004 15376555 39294348 82994736 49228004 75112664 38536832 13722911 16089269 9380690 17791496 37618980 17643698 14280479 414644 500213 513312 40244268 47714840 44777576 Midazolam 0 0 14634314 0 0 0 0 0 5341620 0 34576 99586 0 0 0 0 0 0 0 0 0 0 0 929119 907773 737558 Creatinine 8137729536 9118929920 7437937664 8652335104 9006410752 8823092224 8741176320 8874626048 8796993536 8515312640 7847212032 8531122688 8747599872 8218374656 6466286080 7187963392 8312235520 8936477696 6248983040 7196498944 44673796 74749576 75392056 8870819840 8632686592 8532660736 Ala-Ala 4464010 6018439 1607229 7897588 3885778 5418176 12670012 10043852 2560735 3590470 2018294 4290076 6140898 3190114 2684249 3463766 10896241 3556691 1277856 1144052 32962 34644 25084 5016697 5454448 4801690 Niacinamide 13518044 7900262 47791364 23200118 14415659 12514004 7656348 5369258 8268008 16571352 17959992 23402968 17394212 7639076 9282678 25607616 5261226 24502394 5742546 15629778 630325 693933 609594 13305764 13775891 13584108 Glycine 15584142 2633356 9655307 15990989 38886368 4965974 69960168 6856684 26374518 24887728 8751643 80049760 16592377 13961732 10404622 4202828 21693032 21443156 8541937 10539238 81670 191373 160921 18217682 21568304 19373656 Carboxyibuprofen 310497 779421 1055132 1097887 429035 338002 790558 30338432 240046 1930192 741698 298800 22652790 830404 539714 1000645 1306681 2386268 513385 960690 0 5661 0 5347981 4227348 4857936 3-Methoxytyramine 2418244 5101111 3234648 4991816 3115062 3500739 4603919 2050469 5643466 2186918 3006039 2746983 1495458 5126468 907842 1441324 2937075 2901927 1258381 2074411 0 8036 5609 2978067 2883318 2801530 LikelyColonicOrigin_Piperine -CH2 +3H2 +O (hydroxydesmethyltetrahydropiperine) glucuronide isomer (2) 3326028 0 528039 0 2219579 0 9053866 4526369 0 1456831 0 0 2752900 2427390 47346 324915 0 0 0 0 0 0 0 1769087 1865906 1943099 Melatonin 7179731 609941 13075 96313 175562 67313 201676 35430064 186628 151677 286496 72739 188067 183128 135454 61341 70099 72848 153066 257222 0 0 0 1868967 1901599 1779821 N-epsilon-Acetyllysine 179101488 24207862 135543312 233696000 246189872 91354912 293720096 155047808 269623616 220685152 98999824 118812128 347444384 120729112 55426124 103551328 144919296 166336240 156890624 95569416 30774 172450 160680 137729376 155072848 158512000 Phenylacetaldehyde 19743258 7032137 15678806 60442800 65517220 17030378 4130156 1723726 15177440 22007652 21071178 32801276 16908950 19101180 18157426 20090476 41148512 57254420 13790664 15432648 4170 23250 28235 6942368 5962608 6611466 Cucurbitin 5131314 2544892 9904591 4721798 331601984 6363774 3519077 1002469 3814381 4955307 476925 7731548 87485160 1662567 7131255 738030 2741406 7051989 827243 2068501 24292 60751 59668 40818028 41104120 40317352 DL-Lanthionine 2043908 2946876 863686 4392890 2444582 4497252 5005638 8650196 3252232 10186961 1813206 3811476 6733505 1744005 1662164 1048160 1761292 9727764 3022460 1785248 0 34138 5795 2931908 3341319 3179665 N-Acetyltryptophan 1501584 3481832 2049929 1310046 5743310 7561694 6888284 4258468 2643970 4624634 1175395 11895772 5657803 2373171 812929 594788 1397214 12314853 3315407 1792196 0 35627 31397 3581842 3481378 4136126 Hypoxanthine 8329069 28711978 16959360 12088870 6839164 6743584 10600823 5139889 22029044 41521196 23834240 30959616 17515378 27404296 12646415 7668056 5487009 53581584 5417323 54859104 6035 186218 217251 20949910 20222838 19544968 Ondansetron 0 32487 611203 54473 58457 0 91283 0 510100448 54507 0 59788 41090 0 0 0 0 106136 0 0 0 0 5439 50129156 47642964 47636304 Pro-Ala 4031696 2407679 5035011 10152014 8295085 4846897 7863061 19657362 4734099 15745737 2801439 4879300 22769348 2216128 2849041 2884585 27307840 24701122 3611086 1640546 34893 56723 68111 7607885 7663790 7199028 7,8-Dihydrobiopterin 5658059 9411354 4027015 10984369 5465633 5128596 9786457 13593344 9024665 12930186 6281184 7753326 9162607 16396609 2622613 3232340 9100582 13416386 2164500 3485030 0 0 0 12044421 11660911 10365141 L-Methionine 2113727 1277436 1920108 6108030 4987822 4744304 2406492 3214396 5349110 3701250 1066396 3144961 4505888 2164105 1084152 915790 3718744 4079226 243370 356842 10313 5774 6143 2463784 2694136 2668354 1-Methylhistamine 27368626 53834376 47811228 100921336 93201992 49972324 74883288 32488636 60104376 66879356 99069216 62341288 104445632 46899192 59242488 46578020 99063056 152675984 43560132 32614170 24527 264555 309801 74058200 64268800 59400472 N8-Acetylspermidine 216186944 407711456 121760176 510176352 464967200 265615056 744405696 196783504 344445728 486661312 328680768 379047616 459400992 222950864 124218672 130529192 303213536 546208704 141480928 205949104 46628 491122 234410 244827072 290245504 305566752 2'-O-Methyladenosine 964819 217072 222343 738020 1305541 808995 573186 413188 128896 771757 3505835 764351 1328827 799404 500497 478322 678922 1174434 145457 1007487 0 25347 21697 610702 606355 700185 Asp-Asp 3234744 5126979 2460875 4126135 3004972 2180103 5950613 4463963 5498428 4827858 2637588 5203936 3722218 2836472 1227675 1530958 2555276 5617475 1580730 1653450 0 16400 5618 2966528 2953838 2786296 3-trans-Hydroxynorcotinine 325353 106021 281914 1350336 1029839 418626 1964040 1787682 5260066 794074 9497680 532185 102030 303474 327519 206311 192522 520026 477040 399763 5588 4751 17644 1092817 1358220 1362993 N~5~-Carbamoyl-N~2~-(phenylacetyl)ornithine 4576893 2203044 102876 1757917 5032174 5705251 2611365 3940230 747393 2994067 1174453 4057917 1107639 937930 955299 455212 594958 2177890 911634 275962 0 0 0 2371780 2165740 2031976 (R,S)-Norcotinine 57430 74367 45128 5300280 1262060 617258 551002 103747 0 780747 36653552 100348 419951 307570 279787 199872 509222 618027 1187528 494734 12181 6352 8989 2156161 2367305 2273702 7-Methylguanine 449089536 545183872 472602592 641222080 326622592 574808768 684084288 458103680 775033664 584786176 489338528 601774080 524848224 489921664 287440704 319344224 491947712 784894592 275957344 774563968 123240 296423 262448 549749696 542780160 557177792 S-Carboxymethyl-L-cysteine 1246924 648149 912897 1488234 2275724 581059 1910824 1308202 758874 1354268 3103462 1145141 25488570 466571 368249 494508 982676 1594914 468556 665338 0 0 0 1075990 1749606 1624890 Adenine 3164949 2296330 12110787 4004908 5088202 2960882 2651155 3444921 9893611 3438410 6606416 11634112 11820948 2553497 2783707 3030697 4936946 11794943 9534861 2173526 471187 412142 270137 5112306 4475346 5090858 1-Methyladenosine 413993344 569464576 679570816 805829376 506815296 529799552 449291168 491257184 876517120 522733664 468182400 902102912 530285440 543737472 283076288 443832800 576212864 768963008 287741344 330345856 88528 513212 324000 533950816 521130432 466804544 Pantothenic acid 38845032 39438288 230527520 72352448 868728576 127993624 94483552 109771752 199870352 472244608 181901776 362639616 389974112 51255084 62867752 51970100 94747584 312526944 55304824 41801372 5409 25818 47503 218242784 212349424 235035328 Val-Pro 18253544 15760817 6232690 25845154 24558416 15663421 7205691 16843892 7588905 9019425 17805102 9948080 20526370 16586905 10237924 12258885 27798146 11142390 7946525 12768410 40114 849536 1303284 15018537 14247436 13856081 Clopidogrel 0 0 134501 9700 27586 0 6246 4796792 0 9581 59023 0 0 9849 0 0 0 0 87001 72405 0 0 0 615076 217940 90058 Isoxanthopterin 3105863 7120415 2590276 5142456 662242 4460307 1265286 1928833 4967940 2042114 3527380 4188402 1941814 2588850 1202340 2146802 3440970 3681153 1588237 1996264 0 6322 7178 2744944 3236240 3288860 Phe-Gly 3817233 5622048 734531 8201120 4466458 1082305 6964571 4438972 4518201 5539874 3205482 9579765 3409192 2702612 762751 730240 1133429 3675710 1602154 1392364 0 13203 37579 4219414 3831017 3748419 2,2',2''-Nitrilotriethanol 1844939 31344798 3537229 12883257 9980086 105625936 34493160 55458848 464559328 16315186 384603776 28935486 29932940 17843004 239751856 3569650 12146922 64622632 63424556 95104096 990980 682648 635573 96922960 85806328 87918640 Pro-Thr 2362129 594980 1369545 3512623 6490132 2346754 2364400 8710071 2258815 4257230 1365804 2682013 2947658 793323 1974267 1274190 13531056 6492501 2544490 921714 0 30287 24914 3742315 4100540 3819254 Tramadol N-Oxide 0 0 0 340884 96242 0 117827 0 107232968 0 0 0 0 23417 0 29761 53110 0 0 24950 14346 30244 17569 10558418 10510507 11154527 Doxylamine 0 0 0 45237140 0 32806 74416 49050 0 0 0 0 0 0 0 46509 0 57875 0 51953 0 0 0 1567957 1423759 1451966 Quinoline-2,4-diol 1268463 3123231 1339276 3024340 3183190 4071717 833641 2113258 2153262 2052631 1033740 2100642 3770634 2366300 1018036 1322250 1705722 2715663 627456 1196914 0 92590 84808 1963341 1838610 2066918 Arg-Glu 70445 37808 0 75595 108416 854130 211857 82186 730912 705804 158807 590420 3723818 153099 179463 11163 504816 599587 455659 195939 0 0 0 282530 531310 234927 Lys-Gly 320515 770714 1324222 274447 1428484 690210 887224 1370176 688186 1538160 276562 955500 2549596 238687 797908 76219 514179 2930496 389020 206122 3882 70052 374984 289512 759309 802968 (S)-1-Methylnicotinium cation 0 0 0 45784536 0 0 0 0 0 0 56636528 0 0 0 0 0 0 0 0 0 9644 48572 6366 5090886 4338414 4344786 3,4-Dimethoxycinnamic acid 2527968 779216 101315 1088342 11528950 686631 6886608 3225144 427743 4277996 5024128 1007966 3437110 8311312 2576348 1223652 534271 411254 4339674 4960862 4200 7832 7154 3068895 2994449 3290511 Ala-Gln 1277485 139785 485788 728900 3460701 585908 807969 1875846 1037799 687672 668263 232545 507817 331186 12093506 219922 6331142 2100750 530201 145374 0 6305 59660 2557644 2942870 2615202 1,3-Cyclohexanedione 1056958 16104432 391296 964331 2830859 2936049 1131626 776548 855628 1505910 7203566 1049714 145344 2598992 1961362 711679 3537831 367150 4876192 3772156 156542 154943 129746 1613140 1158878 1375538 Acetic acid, 2,2'-[oxybis(2,1-ethanediyloxy)]bis- 740905 4529165 7611881 1361398 2203653 1017795 5429788 2788640 2762864 4595014 141086 1113566 3380538 296259 0 561859 3755148 4468723 11928375 386227 0 0 0 1351993 3483890 2912473 Histidine 1023799488 53239084 675848000 1408031872 1744772864 256095696 855576576 207186400 1563818880 675977728 282042048 686521088 946151872 384796032 464545888 291405440 789075456 1599358976 373835776 398860960 76125 3705329 1267514 756718848 825650240 826706560 Pterine 0 3777885 1844359 3389738 2549974 1912402 2103746 3743662 2618828 3292624 2130818 4324976 7203164 1067326 1329497 1245037 2860330 6438524 2217512 5917248 0 0 0 2644298 2530943 2754304 N-Acetyl-O-methyltyrosine 625449 502205 3952031 360752 1361864 451816 2516063 767955 445228 1189901 2491769 459806 300578 1512648 921781 902905 929304 464518 3809501 2892863 4472 0 5784 842100 704043 635225 2-[(4-Aminobenzoyl)amino]acetic acid 35393664 95172808 82341608 55539968 91434208 14823502 85925432 76581080 122905160 183931840 28590116 94380048 171791648 50963108 37636824 26827454 27632882 354380128 22751636 16196060 4505 15368 9323 69019896 77957608 78365920 Asp-His 11662730 7351060 1564644 19167264 24000340 16090610 25614650 25524796 16753113 27390232 5090790 14930832 21359176 6798326 5093024 4287164 9564862 37361972 9020243 5632438 0 46796 5865 13517310 15114992 15399574 Amlodipine 0 47207960 0 0 0 7350404 0 0 0 0 0 0 0 0 0 0 0 4560653 0 0 0 0 0 2098963 2036586 1808350 N,N-Dimethylarginine (b) 1071284672 635488128 1090927360 1448541312 1918349440 973967744 1494664320 1198537088 1452470400 1749666816 1105857280 1632338688 1603029888 1004152640 618891008 637296896 1131120896 1983415424 880607232 792387328 66102 1240745 883734 1152027264 1253579904 1323741312 3,5-Lutidine 46553812 679494 229327 4744266 256016752 676961 113323136 61033912 221418 224188288 475540800 237254 2183190 172354640 137690720 11079047 328181 641057 456374688 385892448 100464 138379 166203 141323856 131638592 144121808 4-Pyridoxate 2053467 16274480 8506794 22229794 133854416 18468498 16824728 7733264 10140060 26363016 6010321 20015332 1569242880 8445779 6240950 4162438 10624552 11987560 8947014 11183591 0 13075 161696 283860000 238148528 246995840 Pipecolic acid 1432175 5103917 1509058 2703444 5509133 7472838 6505423 9851648 4917981 1431776 1527304 5418378 5009670 1325034 2229236 3384662 5058102 3039999 4078858 1416624 151493 411008 593752 4159576 4412912 4030253 Oxypurinol 0 1334293 27094 0 0 0 0 0 0 0 0 39784 47395 0 0 0 29199 0 0 5284865 0 0 0 0 0 0 Ethanolamine 54202580 16052638 67015076 56625772 87088552 38929216 68131560 37717652 89442600 95691216 56668456 66920048 66224352 91309520 44710932 54007584 75586560 132404392 44299704 46265520 4694 244183 199931 75215144 64857852 68298960 2,3,5-Trimethylpyrazine 3231475 4376985 298042 2431783 18184756 3830277 13820284 4582518 813788 2944156 13176414 1946649 36062596 4760178 2913828 2819178 2538032 3213855 6968820 2931293 31327 42604 39184 5471302 5754521 6343807 Dimethyl sulfoxide 1415875 0 523160 1629720 2214982 1325812 5319420 1050629 130021 8340128 449325 812079 5414948 2907887 1393205 1225382 498138 2253446 298923 595971 18079 33125 19119 1655454 2126613 2956570 1'-Hydroxymidazolam .beta.-D-glucuronide 58593 0 12087308 0 0 0 0 181151 3556597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 587056 662170 583647 (2R)-3-Hydroxyisovaleroylcarnitine 68714744 51483316 92572072 171044752 133403560 54552108 107060048 102035824 137668896 101624464 156806720 56856296 52989148 116945096 42955220 98221232 141187488 148311760 46774980 51006932 0 37236 7655 109400280 108586424 104013584 Acetaminophen sulfate 538410432 1608485 10842226 7483276 130106280 342528 452023904 676588096 646961216 31744022 656352 427542 3010529 2932834 1489266 301394 1978202 377072 1932680 892958 178008 214140 320546 443773824 438219392 446603872 2-Methylbutyryl-L-carnitine 365215584 195635424 263692816 1073351552 789432576 528513184 236817888 172236384 189097312 648095424 282439264 430551072 79547744 156567472 220244928 241580304 917368128 385859776 229610976 463820768 20996 52005 7502 436309920 421102816 404990400 LikelyColonicOrigin_Cinnamoylcarnitine 20191340 3411075 6116890 4471182 65894524 12998339 52657496 34612460 8423776 52251192 40649168 11229578 47488228 41210200 18909370 14654152 6415120 24896848 21836978 9101439 0 0 0 26178530 25483608 25372418 DL-Sulforaphane N-acetyl-L-cysteine 77983 8456877 5010336 0 7142166 1013372 67430 896237 103972 44406480 0 4541660 827464 296833 0 44427052 33381512 4387126 0 8898619 0 0 0 10412302 9552755 10327144 Hexaethylene glycol 22266824 322876448 63005156 5178828 18148644 47596132 15248087 36573900 86425360 13695909 3724967 10784249 6420826 2645756 3350846 5259594 9115452 14146104 253082832 2728278 1005455 582465 768936 68155912 66412892 67567520 Cystathionine 7556399 1516128 1075120 2560222 11316828 7648183 11976014 4878280 6393474 61018404 3583981 8713273 5457536 4982368 4278522 4007455 32869036 8176828 1008569 2605376 0 14579 6794 10214915 10316418 11012461 p-Acetamidophenyl .beta.-D-glucuronide 43375520 0 0 0 754086 0 15808795 55613588 47121884 0 60060 0 0 60124 44075 35086 0 0 115290 0 0 0 0 9566413 9352954 8708018 Z-Ligustilide 1642844 1639707 4779429 6056715 3869763 6033209 3672832 5239890 4259378 5325261 3030284 7553274 5215946 4439802 3107324 1269317 8043088 6697068 1493670 1752399 0 5156 6326 4243046 4826825 4318506 2-Butyl-3-methylpyrazine 1683304 1574437 320805 2137654 33841792 11754159 25793046 9353211 1699622 1814106 7725072 684433 4279638 6278323 2247659 6656343 29444866 1784987 3290741 2575735 3605 5043 9487 7969774 8756415 9648051 Unknown 150532 412076 86307 773196 1020259 641063 532024 0 294865 1331801 142663 519875 1023322 181661 149044 141626 342864 1029691 74501 30756 15567 19064 25562 403084 317025 412202 Metoprolol 966345984 0 0 0 0 0 48250 31360 0 105739848 27608 0 0 37723 0 0 0 0 20226 20686 3599 5219 0 56549376 59389964 53070272 Adenosine 3',5'-cyclic monophosphate 0 154737 113204 0 431435 222587 46646 65588 51184 465552 961827 633938 129124 411377 128010 45176 83008 194800 2111588 1121784 0 0 0 115276 60268 56484 Indole-3-carbinol 5409750 711524 3955244 227491 12559098 325228 3543222 22140166 0 27596688 410978 2724074 483952 599229 8757486 3491933 170019 196789 828693 1409737 6484 6328 8110 5930454 5378198 5624253 Pro-Phe 3460348 1384438 3600579 5873329 5568960 3324570 6447919 3522390 5997875 6953478 4589036 674137 469105 2616774 2003410 4299896 7012541 10674364 2345089 478315 0 0 0 3861490 3865762 3507876 Omeprazole sulfone 0 0 0 0 0 37711 0 0 0 0 0 0 0 0 0 8328192 0 21082 11719 0 0 0 0 157939 173428 165951 .epsilon.-Caprolactam 4842424 2273796 5489848 1743186 14356896 9734606 23392550 2953245 2416860 2640244 6969411 142899744 94779056 2062264 11045618 1666671 19338232 27485466 69615232 24276560 1196881 753806 692773 7701408 9507419 12737937 3-Methyl-L-histidine 701287872 1490054656 915074240 1180946816 2071560704 1962795520 1044158016 533259552 1945049344 1631056640 2112878720 2094837504 194350240 1496872960 1767376768 429276928 3855886336 1171221888 209194208 426074016 186459 4503311 5185948 1687369856 1774677120 1708526080 Melamine 0 368338 121069 219246 61116 2886802 1361830 1566312 442113 2770872 45809484 876957 729001 1047555 392080 4358238 2715961 912201 742545 744115 163098 169042 112394 2208806 1898370 1906364 Phenylacetylglutamine 4112291328 3532471552 1242610048 1703597696 4787121664 4515118592 5314619904 5184753152 3444788736 5241703936 2692960512 5341925888 2554697472 2698731520 1811485824 932149184 923856640 4012283904 1950587520 1519115136 588308 532690 558933 4024598784 3853843200 3991333888 .alpha.-L-Asp-Gly 46283872 63616476 32739088 89311096 74484816 73764272 148287440 117129496 70380912 86218936 34048060 59112504 16253026 36031388 13165694 17832942 26735862 192097568 18209292 20993878 0 117876 40155 66806736 64437792 68675512 (3-Carboxypropyl)trimethylammonium cation 49433336 8254124 4497906 188780864 21280294 1070495 3224243 32335622 2916616 28272158 39945232 22634460 7208014 3913038 6245100 9132816 25996078 19368362 10483052 111009360 10029 180370 48352 24534674 22154318 24681622 N-Acetylneuraminic acid, 2,3-dehydro-2-deoxy- 17376808 35080544 14710801 25206922 29086190 23044642 32387778 32311812 42143868 28755520 18224682 29882336 23427972 16536944 5446100 8604672 12467299 27030142 9200475 10344314 0 27434 0 24772788 22549792 22358040 Nicotinamide riboside cation 26272220 22297882 35705552 45390384 51189460 42846264 28021314 25796390 33301826 26061332 36656072 33214550 47625172 35934864 38253168 25406572 37727832 42022060 15396636 118973416 0 16689 13063 30044624 31865740 33047084 Pentaethylene glycol 64345656 312221248 83567728 25430420 46733628 57191176 49014328 27525762 58139752 32657166 20268336 34114992 24622412 16145877 12956366 13816571 25305216 36576312 235740496 10018154 3324038 18895686 10710731 67152856 61913412 66993520 Nudifloramide 212214224 603920064 449643552 531891552 797951488 725512512 579324096 131941208 498617504 879822080 519230624 1149848576 871841024 433771680 430574336 582434624 889834688 810486336 197984208 447417344 87648 240899 341150 503823168 520333728 558175232 N,N-dimethylaniline 79946280 440244 332678 1150712 317209344 505775 113175520 70128928 287789 372857664 459223712 358782 913966 162020080 233535536 18032066 384799 258401 527132096 383984352 244196 280186 353466 194723168 190804816 196235616 P-Toluenesulfonic acid 997578 2572530 554543 1319806 880405 1390424 1991522 2066192 2448176 1505701 1004961 1872274 1076856 422783 254910 764568 653780 1186456 283429 657226 0 6086 0 912825 1142099 1126563 N-.alpha.-Acetyl-L-ornithine 3367108 6872940 3767597 16762051 10071324 3762140 3385294 22967848 1492854 8842332 2859221 4106778 23938578 4330911 3321330 2360134 4095490 16045527 1793315 4502477 152875 132933 155679 8868899 10190135 9806940 Glu-Thr 8700202 634183 4118498 2102086 5961096 415920 10640918 9479612 2703829 7342442 695800 2614190 10002859 2234153 1119243 2246322 709633 9318524 5561371 4343545 0 0 0 3149900 2910539 2761275 3-Ureidopropionic acid 1130179 1337565 3001108 2614120 4013222 3783436 2373296 2519242 3303475 3500596 1919833 4067936 7067414 1478327 2729886 1149606 1401960 4623684 776809 1072526 28387 42669 37764 2981567 2837396 2973130 Pyridine 11455145 766075 708458 10515629 12461952 1231670 10141293 5769128 593668 134929920 52965400 899438 838093 6597640 15967023 2444062 636567 1013755 5101519 21655768 307330 468696 487974 13376532 13404592 13408825 Thiamine cation 4393432 14220075 11920746 11781095 112315488 24702558 16666530 9570907 7814608 19444844 13437996 27326198 15994826 5167738 8429744 50494944 26225232 23173898 6586742 5608779 0 364977 155985 23657080 24463290 20669310 N-Acetylneuraminic acid 15509520 29501938 13747227 31740244 29421628 26189436 33557124 30037772 35745788 29004150 22868392 30182048 21942778 14350290 5233388 6820482 13122652 27933062 8071280 8354107 15654 6873 9495 21015780 21507214 21298122 N-Acetylhistidine 164508864 106930680 193336848 160984368 259640016 104391616 207154560 153744496 230638560 187586592 127597208 179462208 232554224 148289824 91659536 66622796 112273856 227309408 154363360 127824896 36935 236170 160465 158400400 182056080 176972432 Ethylenediaminetetraacetic acid 0 15232 3236376832 2947840 156628 287696 19661 71224 0 0 71760 0 0 0 280012 47221 849518 0 225679 9823 0 0 0 13502868 39352656 3787861 Lysine 136960048 12210575 304014688 58440680 96081616 80426608 105240480 26421578 107446824 53440200 14590154 200670672 2567761920 46289240 182842992 18610806 85618520 191479344 25571836 58255192 48650 380079 672920 301676544 361458112 343590880 Argininosuccinic acid 3310530 3797500 1937422 4721011 5270236 7758344 5065068 4236536 6340428 11530298 2749645 4821346 13203874 2376671 1047959 1227170 3949026 21876066 3309451 1797870 0 86473 42137 3728497 4751756 4641352 Nicotine N-.beta.-D-glucuronide 0 60838 0 62093136 0 32474 90221 140582 0 162422 55779708 39953 237575 0 0 0 17966 59360 12779 0 0 17564 0 7284834 7452304 7043837 Putrescine 61217 61600 93465 303533 293326 183124 263640 89315 188880 182324 89774 246039 557827 96521 47841 37263 122774 203188 66028 70607 71282 50675 58558 123246 150596 173661 N-acetyl putrescine 203071904 1089541120 562172736 734369216 586830976 543293440 622205376 547400832 647378816 628012416 481500896 708452928 735133888 388393248 283683328 367070592 515221440 984923648 310220032 442146176 155264 249698 225468 577972864 536162880 584617472 Guanidinopropionic acid 269354 234051 353166 899364 1640341 10284462 162819 1937268 187587 1216395 162543 277852 584295 358571 578371 1594132 3131801 2597201 1075318 95683 5275 21512 8823 785274 1293167 916959 S-Methyl-3-thioacetaminophen 18763562 20117 1552572 11979689 5564590 1071502 189558416 30661010 336919968 44131176 750203 290347 1462240 1487999 2960902 539075 9871419 1164794 160785 1157118 0 105091 12988 97044416 96086112 95202040 N-Acetyl-L-glutamine 792133 78305 1242182 472927 2170790 84170 672507 677943 456879 1624524 514224 1958450 717551 1101311 727444 86943 795777 1679006 207421 135268 0 28213 0 777991 823144 783186 N-Methylisoleucine 4202432 13673416 9945068 4546024 19582408 12502387 18253886 8957075 2944481 3420526 6114619 18112682 9071296 7282482 9518552 12216681 11874702 6451829 10383618 2785747 55749 79611 113550 10082591 10008762 9921580 N-(2-Furoyl)glycine 4431179 2403853 63941 673891 9034347 472580 5715936 984804 63918 758085 16893644 352712 2254133 12306115 5112539 826148 372420 1891548 35054160 8066320 0 5428 4622 7275542 6401829 7088605 Pseudoephedrine/ephedrine 5598909 67600 29614 51189 3481682 80764 4865281 5670626 0 125593280 7901631 42890 70545 3073914 3923386 422940 44549 0 3811445 3971103 23493 11875 24505 8088714 8001692 7663672 Betaine 4001422848 4102908672 2465185024 1950589312 4740480512 3630281984 4278905600 5062616064 1910645888 3796902400 2104217984 3382283008 4685718528 2715699456 2935716608 2100056704 3002389760 3313917696 2242087936 2869820928 21095628 22210302 21889286 3953217536 3972695040 3956647424 O-Desarylranolazine 1565936640 0 37298 31793 645069 95888 440311 1189036 63428 376677 181489 39665 280968 258033 0 0 82225 26760 0 26968 4651 15512 0 196735696 178381312 173216480 1-Methylnicotinamide cation 1614825216 2580660736 2617715200 2934043136 2993478656 1852388736 1208355456 1120498688 1726972544 2734667776 2474444288 2563219456 3605858816 1563020288 2266089216 1597642496 2030626304 2674393600 1356489600 2558116096 783603 891249 1007516 2198259712 2192867072 2149846016 Cystine 15343525 9992671 16612696 12960108 17579592 22858660 28384680 17411976 21745124 36636736 7301042 24821482 777417856 12354234 13202472 5056384 10683371 45605580 6670718 11743634 24823 109195 274458 42234820 52247820 49009444 3-Cysteinylacetaminophen 361156480 0 3257258 6577268 18125118 0 130337176 464741120 847630848 4973361 135839 200906 1253589 516650 51256 0 553939 288293 286804 252082 0 0 0 158762352 171379440 149650160 5-Hydroxyindole 146695968 242767648 115518360 191049888 247744112 262351984 155831072 128530824 112711784 246747680 152860128 313926752 136181968 179509120 134369792 117673288 92472920 250559968 87143792 175612688 190019 197445 256406 181716880 183623696 174730992 Adenosine 3'-monophosphate 98357 241686 171798 224054 80698 219944 53879 32342 2208956 66994 68328 156463 338327 56720 33371 51504 67291 155966 51405 178556 3822 7813 0 66857 131998 139495 Urocanic acid 163803360 225252784 185908992 293628096 384223456 212740224 165445824 182114096 315594368 793586432 313247232 332499328 201501360 240259136 85237200 148660128 449344192 500949504 91202032 149723104 695790 2103246 438106 310293408 298414592 308664416 Cyromazine (?) 133422 125579 168404 157943 69639 56412 222386 327272 109242 9894118 52299 49987 134512 733302 47279 33704 229471 41264 20272 29236 24278 20999 16301 595882 527068 548363 4-Hydroxyomeprazole sulfide 29492 42671 0 85399 582828 0 135614 1296951 0 76710 105859 0 79857 142293 82984 145407232 0 1265317 427001 378007 0 0 0 2179499 1869646 1838521 Pyridoxine 3314729 827246 249391 714573 8291170 3377001 6454632 5869991 0 2052688 5103817 2669330 127590696 8482790 2153299 2267038 948329 2392412 9440547 6951501 12443 21150 72686 16513893 13472201 13065253 His-Gly 2798444 1790722 953954 6384516 7089386 2335666 4505023 3112829 3485944 3136075 1009688 4737869 1476023 1846420 1350677 628198 1960123 8104693 1628249 1247600 0 5535 10424 3114920 3823411 4129949 LikelyColonicOrigin_3-Hydroxyphenylacetylglutamine (?) 20379250 22698756 3256038 13969355 66898868 5533751 30300694 55477476 28581330 16603323 12137116 14422263 30400814 15882237 3390595 2912134 5760538 24792680 4105635 3341290 0 5620 6636 25797104 26367558 25533384 Decanoyl-L-carnitine 25685088 11026611 9943389 28794592 39434316 18677126 12335436 7905856 10307868 23837940 19236894 17115738 3948170 16193965 11021271 8797579 17956492 20159030 8643820 10130605 4708 5521 9448 14763236 14788849 14951512 Phenethylacetate 789293 1370476 485251 1671057 2150323 1200738 3230668 295287 1390606 2455070 1991720 176109 2470962 1047027 594692 368159 1351598 1095134 1680597 1265971 118466 26891 27018 1679708 329328 1428993 S-Adenosyl-methionine 10464511 15151020 1030842 30733494 11878418 29400172 35323492 29313876 36114388 25930466 12443221 28347262 39395632 16418221 5766140 6247062 10882626 46192520 4649582 5620389 0 40758 5927 12801432 15721616 17023484 Glu-Gln 337374 215964 952283 654024 385503 132223 609296 723681 1564475 1374487 272278 1421575 55096 424664 161474 217245 269978 2103029 752494 298340 0 0 0 507262 434626 376288 Thymol 1505870 4375766 1245409 2751058 2181213 5168414 2395544 4335468 1193169 3553916 1154488 1982268 4392831 1657470 1673104 38583004 1848402 4308632 961043 662717 233349 326476 269709 2390430 2193142 2380116 Actrarit 478470 0 121842 797124 24389930 532854 19641290 954162 41922 11602955 1856680 692706 1481627 18577104 11587720 274168 7630090 814821 3063548 2727370 0 6836 13660 4613228 4429762 4114601 Glucosamine 2927763 2424284 1260679 4763713 6332196 15648045 4205738 4322816 4306221 3737042 1880538 2241340 2358229 2294782 1311508 2079124 4277959 3556209 1124701 2928100 6296 27604 27405 3516440 4056385 4169945 Serine 29231040 10665495 14710341 44345416 62004580 16635025 48456068 19945166 35562040 32705798 15949176 38689668 29437448 15074473 14315938 10537576 26526026 43078504 14058529 13187271 104510 243440 124634 28695742 27688404 30010508 Anabasine 66680 0 47468 770212 0 126376 395487 0 0 66558 8508630 52500 1002788 80549 159465 88259 625715 128940 454739 33842 127635 99638 241541 467809 622024 518958 Betonicine 21274256 1553525504 25878748 179657360 41431208 11247207 51150132 2376447744 5046324 6702181 9588026 16268885 59830340 1557508736 3245109 25920902 203157456 36589908 67509640 11385607 213996 249167 248097 327480288 330863040 294042048 1-Methylxanthine 18950356 5311600 977133 8888815 15628388 10827632 41469208 5850879 89662 3701698 91040416 7286292 17899846 41682544 15837115 1779430 16233598 5936818 10150288 41068600 0 10162 38186 12766198 13077155 13752490 3-Pyridinemethanol 23047268 526526 553706 564464 8213723 695468 21423146 36012628 34300404 2396040 22250384 752028 938189 3118735 2173706 766352 507977 505378 4042771 5344238 85485 172867 266017 18715168 18926454 18592300 4,6-Diamino-5-formamidopyrimidine 2954868 15628055 10273653 12923349 18091330 11691911 19790084 19587362 18216506 11794653 11506160 12925860 22863986 12160143 6071308 7938492 12148275 16862230 12557829 21723974 19337 18408 12464 12579779 11439223 11919397 NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE 624043520 599605568 853082752 1749447040 1553829504 1170154752 626729088 1086907136 915583360 927016960 654612928 751522112 1705847296 1637140992 575995584 480612224 1076537728 1387184768 963264384 953263552 85193 5146618 786783 985586688 909149440 900627456 Piperine 2941607 1347012 476415 213349 2887683 700082 1663297 3045240 147094 175813 52206 9499 1029908 1801606 540857 1068491 461652 514726 161945 139544 0 0 0 912522 919973 719627 Nornicotine 0 0 0 18724850 0 0 0 0 0 0 88875960 0 0 0 0 0 24725 53061 0 41569 0 4830 8157 4210720 4139069 4455586 L-Anserine 30943258 3568692 5156514 29856918 69353976 22285214 11823036 45326428 24696690 22407064 16929990 22872736 8017010 9300108 403135328 3174306 475552160 84521232 4313622 7413643 56405 48624 329812 82484944 100201448 98483000 ar-Turmerone 171066 168064 42168 272615 341241 503885 131402 280368 130202 266475 353729 246277 3321686 69926 0 118193 224190 105221 925198 175854 5184 60444 48912 198452 215976 124680 LikelyColonicOrigin_Hemistercobilin 87873232 1186824 32027538 521758 430384192 1629202 539842688 13503008 86179 1305219584 310578 340274112 113160872 215657296 258711024 24940960 995573 2274423 57632168 65349852 0 0 0 294787264 277085664 264767744 Pyridoxamine 248068 1020161 378706 931919 874593 691660 637158 399060 983145 1072199 470017 686436 55073428 368531 479252 655673 1246662 1542135 365385 469751 28243 67224 126896 4266366 3160936 3491844 N-(2,6-Dimethylphenyl)-1-piperazineacetamide 6368686592 19429900 13125853 33600864 26962648 14645267 13103722 49028048 36255176 38967612 13689817 18716956 31010756 31453506 17251032 18891616 29462290 24871830 13390887 24992994 22308 95100 5322 912355456 911692096 913051712 Mepiquat cation (?) 993986 260562 61231 704835 7151738 766611 1941432 1138338 54837 6071230 19430744 194168 163256 2319875 3510108 599021 394326 129072 8102966 9269814 53646 67696 84717 3529323 3504590 3307862 Lidocaine 6866815 509648 6253643776 5471924 2309324 205261 341783 0 528763168 271112224 4683334656 1992669056 275079 2242529 710038 2405024 1579562 631258 418020 5394272 71413 300322 109781 1444231680 1440635008 1414894464 1,7-Dimethyluric acid 18116976 415571 575712 6771724 21028484 14917680 95715736 35419064 407667 4371580 48058984 6194322 13964577 54905684 12789904 3627594 10877200 12211305 43370068 22013300 0 0 0 25689600 24666238 25504036 S-Sulfocysteine 3466590 0 3288768 2733695 5042704 1696277 4299251 3195842 5159382 5730800 821190 3471404 13611925 1180700 1391907 1309198 1744691 4017919 1941030 1064299 3709 22240 7222 2860312 2390667 2655669 N1,N12-Diacetylspermine 30917180 39601940 28432994 68081656 44011504 25690456 39296848 34485500 71909712 63023532 27365558 36444084 33706468 21489340 7069332 9181993 16617177 51298960 16092362 9743336 0 11084 0 38236564 34376912 36121508 piperidine 1385112 126212 425659 476405 676088 443515 456003 10353188 2901836 455072 577429 3081075 827536 616046 574420 569258 547975 2645120 180641 549807 330007 350611 366424 1551042 1426630 1639582 4-Hydroxy-6-methyl-2-pyrone 610629 538890 1114184 1291119 2045203 1779288 2055584 768994 1202011 2103660 1343245 4053738 3080178 2113040 1656421 1736386 1553359 3811253 2224322 1218290 0 0 0 835431 1172620 1117824 Histamine 3940490 917440 3676594 15328425 7360891 2875964 3945538 2636992 2219475 4346092 3538821 5213771 3004688 2594454 3210444 2390486 6414486 15165725 8248146 2908451 140844 175669 267634 4548504 4586680 4488965 Allantoic acid 378813 9739981 2154091 2535524 2026603 1427026 1148466 2669316 653458 7432526 1138114 447298 1669428 195631 287672 725273 945490 11208715 513079 307729 3166 21961 23447 2292784 2638842 2700738 N,N-Dimethylarginine (a) 1451462912 1131181184 1041694976 1460301312 1921686272 1346945920 1791473408 1432856192 1648237056 1964315648 1310810240 1766456832 1807808384 1403371392 770000000 930398592 1283614464 1848977280 852142912 1097098112 103909 1534348 883734 1255441152 1471786880 1464439296 L-Glutarylcarnitine 33952992 43006696 6052761 13957410 34913440 12422658 7798662 14168604 4700156 16715256 20915478 9137441 13840630 14851261 9745438 13447488 21894726 28873276 12339061 8161322 0 0 0 13458259 12845086 12430596 Arginine 34848688 14039898 25832564 82725048 68395904 55495604 62041864 76561304 38014672 57911096 14525741 60786928 2204852992 16969674 22877608 12392392 72805168 84848320 25220470 12856042 236922 514776 633765 198148896 227686880 228347120 Ipratropium cation 304141 19908 0 0 0 0 0 0 0 0 0 0 3804052 0 0 0 0 0 0 0 0 0 0 253012 256160 289190 Choline cation 1825868672 3360244224 2382605824 2205011968 2698200064 3026942208 2596781312 1605341568 1674989312 2270163200 1400057216 2119668608 1118902400 1810386688 984256128 1071478016 1481529472 2459078912 582879488 750978240 1280756 1259886 1005867 1978402048 1844946688 1954722688 Allopurinol 317202 22778710 531858 228318 69534 198148 186170 156522 44446 152142 54932 393485 161939 266288 284216 213821 260560 186982 246992 559576 18865 138984 176263 943529 1095701 1087371 2-Butoxypyridine 4525758 1135448 207253 3041032 25136534 2096514 6967048 2558866 348485 4801042 35590604 478462 2659058 10677725 12534362 1698263 1154072 2726765 49353800 32318544 49063 53397 54438 11659561 10772047 11244626 .alpha.-Hydroxymetoprolol 563497088 324969 291406 1808120 338416 221130 3882480 1138164 358415 865429568 509784 72030624 0 576682 551287 34272 239454 127481 0 882944 0 0 5508 98883448 105611864 98740200 Finasteridecarboxylic acid 18450074 0 0 0 0 0 15661006 0 0 0 0 0 0 29421392 16698 0 0 0 0 0 0 0 0 3311579 3448668 2800555 7-Methylguanosine 0 0 1182921 1474920 973478 192183 102628 0 1422629 0 0 301537 108856 0 0 272778 1104172 83227 0 0 0 0 0 0 83853 176750 Carvedilol 49767 59699272 249618 262170 1107473 840505 668242 202754 368118 628203 116295 425289 289275 818737 193045 17980 171131 421570 25389 45338 0 0 0 2116789 1654661 1530459 Acetylcholine cation 12147468 22214994 8157883 10998995 8174546 9351958 7331864 13939539 12955596 12033879 3322070 5985938 12783331 4446186 2027019 5625600 3955200 12419528 633674 1369349 32344 55798 31117 9316628 9138352 9142076 Adenosine 2933855 620048 2267771 3424450 1973245 2237283 2202053 4421028 1250613 4430190 2168010 3573166 1171863 2240762 1621366 2133334 2630632 8495225 1394598 3054504 25113 96516 85401 2560670 2142699 2637024 2,6-Dimethylpyridine 1153720 0 0 24546 4968867 0 1694764 1047571 0 6052078 7278873 0 0 2578629 3510258 261512 28262 0 8148192 5778732 28671 19741 31695 3074255 3005802 3117503 Indole-3-carboxaldehyde 650412 8332954 183911776 1140945 94038944 5249709 362564 10986882 2894633 105904120 5227092 48602236 4019969 703803 285905 76628816 15090488 32158292 728387 4654412 47069 14867 30186 28599848 25538102 27845246 2'-Deoxyadenosine 1241556 627225 632677 2189754 3107100 3207574 1900756 1137867 0 3920249 2356494 3673577 823114 1918514 872783 2574613 3020416 5412942 619895 1341174 70936 103465 81946 1870982 1688004 1609438 6-Hydroxymelatonin 1106154 2261523 533877 1813688 2085433 2331227 4789496 128808464 958189 2470039 2390788 1160517 1473177 1289387 527296 975972 1028981 1964768 1494818 870809 0 0 0 10033234 11188688 10020342 Proline 3855113 6204204 2177000 3713686 5943060 1846172 2476216 7096060 4830692 3762915 2096345 2663299 12816024 3314774 1638855 1874973 2720543 6854570 1448976 1817285 1109943 843122 641796 3698007 3942181 3685946 Proline-hydroxyproline 485896896 164045424 252311024 750910528 658976128 475044608 562840960 455282912 456880160 586066944 369786816 697217728 405318464 282147744 227736800 118202568 404707552 879425600 231371216 172445792 4532 939368 337068 498047616 466914176 480535456 Cytosine 18531492 122252464 32808034 63633024 68616120 47315960 72925192 106019032 23192744 24658914 52329436 31592728 127962080 36752764 35987384 53381256 51174920 163055808 117235664 43957148 418683 511917 364669 67998256 64542356 58354752 N-Acetylaspartylglutamic acid 2608362 1423821 796796 2555014 2865330 2897542 2336308 1487279 5166526 3897352 1252566 3208034 1690701 1392557 1108212 1196552 2238640 5748293 976679 1414098 0 0 0 2521390 2554042 2339503 D-2-Aminoadipic acid 24035634 4813161 23306702 38997324 72002816 84835176 25348020 44907232 21370592 44960072 17540002 29336870 22426086 19217024 18682526 17698098 87915192 47638416 13852278 20244178 32870 184327 171555 37768428 41889360 39076764 Cyclohexanamine 9428603 2659928 1006145 3583874 3542081 1754956 14799325 4105358 2196349 1096890 4624302 1798120 2651795 2385242 2507212 5408410 4399380 1005755 6744320 4124664 817168 945485 939802 3191030 3813357 3029156 Spermine 47345 49870 393348 461322 23869 852449 523796 36066 1230942 34923 1030172 54521 3240177 302815 10760289 1762446 1769608 3627909 3796232 86588 69920 127953 765212 56426 808760 5224906 L-Carnitine 1429380864 416263968 274321280 2622763264 991940288 121195480 102579080 110129160 108046768 1113896192 687427904 1369570944 57866820 158847328 440274080 260084736 694729408 676145600 306737408 1770645120 74473960 96214712 93162384 554924352 524606144 505435168 3-(1-Pyrazolyl)-alanine 3913788 3175246 2528501 9290078 11564004 5982136 11275628 5821873 2109646 32297064 1759473 4118004 13226850 1099878 1305217 2001383 7817002 210172656 24081532 697731 7624 195542 103623 5268113 15775047 13872543 Fentanyl 0 37858 5483056 98295 42354 45310 51598 0 0 963540 2907787 704271 91751 0 24924 0 0 73093 59335 0 0 0 5960 219924 382771 287386 Arg-Gln 18733 17540 0 23968 10955 0 36971 11202 10619 151804 0 68012 3950866 0 7807 0 9260 240612 31105 7301 0 0 0 0 0 13389 trans-4-Hydroxy-L-proline 10421715 1589876 1759376 6260474 10992134 1797597 39377136 4415576 15658100 11302924 4526341 20290944 18481082 6519918 4087133 2199135 1265305 11836289 6608690 1257472 14616 33316 31494 2796096 7643878 7425436 4-Hydroxyquinoline 1833838 0 1446399 2108771 4983449 2095027 4353930 1079641 834586 14285210 2263782 1764489 4339362 2574761 2622982 1390910 4447216 2596703 1141870 2889104 56212 24921 43218 1848956 2009880 2088634 5-Acetylamino-6-amino-3-methyluracil 43964720 1561809 501997 28823160 46093684 37639580 192965840 97889240 535430 9218447 96020288 12223108 27964954 64512516 13807745 9468169 40457028 32214724 72030520 70009088 0 81104 87718 56961976 48097220 48630096 N.epsilon.-Methyl-L-lysine 106319576 8098522 81215224 21556714 133890416 66182672 135119568 9531266 48556548 7092688 17382556 115284104 387824512 6612292 54486744 4997750 11355354 36368272 3801306 70226008 3230 89974 138395 64751412 66651856 66513744 4-Imidazoleacetic acid 114212672 25364984 86209552 56825280 219800864 105404632 132740248 120855664 44183368 137153824 78189824 198664400 260168304 124040856 62797004 110346080 68102824 255018256 187125184 136104384 58248 219493 165553 105605168 134200232 133953856 Losartan 147077840 0 0 0 0 0 0 171082128 0 0 0 13164 0 370732 0 0 20827 0 0 0 0 0 0 10164973 10415505 9868522 Asp-Arg 15876126 14687175 2026139 14212890 20161612 34381068 75350680 36937912 30525006 62659720 10821591 34745188 34221312 11519368 5904484 5727697 15403165 78116704 23699568 8402808 0 48175 5014 23936594 26088686 25218632 Desmethylcitalopram 88852 228120 91544 198663 106023 200784096 324553 144538 758843 68169 345130 239424 0 137828 142185 762904 46110 184574 157071 195021 0 0 0 8918041 9108205 7634536 LikelyColonicOrigin_Phenylacetylglutamate 49967016 37813096 466112 8142366 11980967 5073262 1206425 60109904 2583026 7414653 13446478 8292028 5765709 40670980 1034690 7238510 6635003 3831486 15427906 11002202 33100 18356 19638 21830922 18986864 14264684 Metoprolol acid 883140864 690273 83984 5187454 368303 509838 1330449 174626 99733 2519811840 76519 336180 2654100 123207 542913 112303 318560 4745321 692378 91910 5916 39510 12458 293905664 304744960 266377712 Methionine sulfoxide 9606103 1640398 6139024 11072637 12445670 4401237 6408034 5204380 10201981 5803174 3439780 7044104 12014269 2508878 5765321 2927428 5939514 8932583 8631169 5416288 9523 53970 1270320 7195524 7185993 7829656 1-Methyluric acid 5287410 135728 198927 664863 3083737 2672751 18484106 3813029 76632 0 12197952 646640 3311113 8414560 2906790 398704 3590724 589361 4197025 2431568 0 0 0 4121126 3634348 4139370 Hippuric acid 87052336 121428696 85859584 15152151 143603360 27107538 207364400 252573376 45559064 452237568 15940805 32744454 324089088 197765616 76488536 45064644 19550142 596283200 66886544 25339656 6372 90281 182649 140709584 172512320 152473568 Benzhydrol 306489 530562 227402 349439 2252043 691037 4461956 46549536 217621 1498112 821992 499877 344669 509865 296052 324774 422462 689657 1264330 475597 32763 56758 56804 5590454 7138116 6408224 Methylecgonine 49876 89791 27350 80510 319707 268008 249768 238021 4962060 102681 225386 83013 139840 117910 55100 36890 38352 45697 151252 54983 4800 17311 22125 423991 496788 468641 Tryptophan 201560624 43828260 143207632 244313904 291255808 166018256 184964240 90359280 447050048 122427120 88735384 169549904 218999456 91476120 68460416 63819536 121586656 216785472 44887968 70820608 38593 119053 63253 152750576 157006080 140131376 Pro-Glu 1533642 2610266 4833972 2309862 4544241 6459430 6268806 3627638 3756062 6179749 2018211 4222128 4807799 1558120 683258 997633 7776740 5561527 1148986 1374439 0 5704 35425 3197930 3516608 3612915 Alanine 49263388 27083312 30657182 78793256 200884080 71875064 87082280 77879216 69056880 47501172 37649168 53726352 97884912 39530616 41281484 23464492 58749828 101452400 35036584 29362688 357945 639478 622566 62300672 66731156 63096196 N-Bisdesmethyl Tramadol 124182 108113 25436 454233 58628 852551 169405 77258 3489647 52291 614381 41573 0 45417 34868 0 0 87767 156491 111096 9245 6197 13459 38880 29509 38988 Lys-Ala 1415282 835165 294428 3155436 10115387 2179962 2327709 2548631 3344494 2811409 1195018 5471043 1220843 613948 634454 302968 17630318 2861696 268513 777617 45238 59467 48828 3562416 3891897 3499608 2-Aminoethylphosphonic acid 8685 18523 26381 1705965 246374 44880 0 2343436 18550 27206 33438 12824 141623 9135 9108 23040 12316 454095 14448 0 0 29750 4065 199182 333095 294294 1,7-Dimethylxanthine 3785640 183863 307194 1192613 5349949 4974297 47988360 2625519 82366 1446590 6104230 2212029 5543628 20669402 2247583 579352 2572793 4682232 6015716 7433478 4146 42177 71836 7316533 7627526 7873316 L-Homoarginine 8019502 396988 51200420 21732470 4212270 6215956 2036262 390829 5946596 1995273 620680 10960794 75808048 4088564 6609002 5828993 5020410 11819258 839484 2558049 0 15944 4929 10396818 10345814 10381255 (R)-Butyrylcarnitine 623903424 298813376 556241664 1509623552 1310659456 1556690304 1239844736 878924288 440503584 1946302208 870230144 1174589568 651651392 498048704 477350272 891809408 1616818432 1570180608 478508224 835381952 49059 105460 84716 1099012352 995667840 999402816 Serotonin 1420008 702464 1546912 1746149 1091593 1281668 1606092 1058812 1224536 749253 765130 1224838 443207 1424156 532797 882841 938314 1593715 360986 363006 3805 54162 38407 1028469 993565 786815 Omeprazole N-oxide 0 0 0 0 38526 0 0 0 0 0 0 0 0 0 0 54152220 0 0 0 0 0 0 0 1797286 1770416 1845083 Pyridoxal 437319 830076 677802 2320982 8616817 1405168 1970763 189031 2003511 2979436 6863034 4386404 221247408 3351004 1894196 1085844 2854234 3787121 3700771 2415619 5608 16050 63153 5762070 8392265 7857373 Acetyl-carnitine 4933817344 1624824576 2923592448 4710109184 3501769728 1131836928 608704128 578769536 3125909248 5028694016 1801439872 4657893376 142023456 503970048 1592998016 1104487040 1901864704 2418877184 1101906048 3103766272 85878 738822 123809 3051422720 3099460864 3021740288 3-Methylcytidine 10375966 4874503 5784548 21468166 13277653 5432566 7347476 8283234 11024657 7830350 9124596 8783109 695788 4847844 4697175 10388911 8070678 11821054 2332610 6833912 0 20902 6642 7683628 8716097 7827389 LikelyColonicOrigin_Glycocholic acid (2) 6020736 55736 146472 796215 1301056 355761 559774 943013 147514 8997025 1285677 1134814 1724890 310889 1311266 626328 882101 2608664 1009469 687166 0 0 0 1350587 1635510 1487250 Citrulline 7616774 4652682 9877805 8045171 4762874 3577303 3214068 3242899 4506684 3685120 1410426 4150729 11916525 1338546 3069498 1558042 1766327 4315344 2690950 1609175 863741 1253666 822010 11591783 4126109 4010630 rac-Didemethylcitalopram 140525 472416 268794 299433 384907 22395258 581004 256130 464939 637918 459236 510153 219991 229948 220764 229732 88463 398957 570716 303832 4307 0 0 1107289 1085038 1025506 Lisinopril 0 0 0 0 0 17033578 0 0 0 0 1876210 0 41654 0 0 0 0 0 0 0 0 0 0 585081 594203 532385 LikelyColonicOrigin_Stercobilinogen isomer, late-eluting (biliverdin +7H2) 0 0 104761 0 389444 0 319709 0 0 648498 0 52533 762864 1688730 8278856 29602 0 0 0 1284555 0 0 0 433418 354104 297688 L-Leucine 125255176 8731582 17236082 169310992 92267272 14779058 18366570 16341231 15396289 10755148 5627794 12669279 18455668 5993130 25446650 87991864 39740144 223039712 3051920 6409550 647684 1056761 890609 38008768 36357096 32537644 LikelyColonicOrigin_Hexahydrohippuric acid 461738 1329102 1537334 561914 1833634 2200052 2935633 3127798 657046 7084714 1033886 3536434 7684988 3114557 1602809 1109274 1143412 37585024 4229560 899624 5380 22706 22228 3678868 3247306 3572664 N,N-Dimethylguanosine 78384224 255843120 134139800 170612912 157936400 171858160 216152544 180909344 234281904 153742752 149614000 215245008 239016704 158392544 54789908 67190856 87584792 193186832 75343864 107302664 10514 4852 0 166706768 145266800 149410816 5-Amino-1-.beta.-D-ribofuranosyl-1H-imidazole-4-carboxamide 5292420 843378 5983434 6889990 2513962 3694112 4314608 0 5265924 2789194 9026827 10987234 2471667 6584466 2761668 4400012 19984964 7192248 2259236 1690994 0 0 0 5279092 4836636 4971180 LikelyColonicOrigin_5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone glucuronide 0 0 0 0 64578 0 0 0 0 0 749627 0 0 395486 218946 0 0 0 1690716 1502189 0 0 0 0 0 0 Pro-Pro 17140318 2327669 18689398 35592772 25418542 7757816 24458070 22092904 40232424 37818088 24492672 19891620 17933158 10809614 6856830 9491128 33306494 74602120 29643610 8695846 8992 29463 42893 17660140 25214764 22392718 trans-Nicotine-1'-oxide 199842 31192 470404 46769224 189298 137253 195486 0 283064 102275 229498400 207223 66850 184065 216176 384183 315744 88623 647268 339580 354651 410257 203765 7921528 7292098 7870070 Thymine 546334 2141557 853566 10455225 5742790 568644 1719522 3720566 1065747 1750437 10063078 375575 1180012 2779440 1135599 2305157 21722826 39092948 18254670 14902353 0 0 5170 4943773 4657394 4233007 Caffeine 43050500 336380 1827123 2019324 32361076 14771179 121796376 45821540 299385 3889806 59594872 2145134 18411430 117354816 92649928 9161753 44102588 16349486 189662192 156362624 16303 13954 44924 60991424 56520944 62667004 3'-O-Methylcytidine 16377770 14561060 22201300 29464748 31617542 17503550 27410104 21647294 34092900 47540968 32891790 33635852 68475192 19887820 17182196 16018396 20504152 49806300 12044613 21641530 0 6666 8546 26182014 27828518 24893926 Bisoprolol 0 46492 27018 24922 0 0 411678368 0 34943 0 46924 0 0 0 0 0 0 0 0 0 0 5476 0 42301192 42102492 40341196 Acetaminophen 131427472 1047607 2254902 1377151 25069996 630044 120810576 215263760 188542816 4654898 2697093 525245 1630877 1519464 902877 6024789 861142 713160 3227628 1671055 35512 147077 239086 112308288 104150840 102291056 LikelyColonicOrigin_3-Hydroxyhippuric acid sulfate 1336058 11188604 160199 1440988 4212776 1087436 4302080 22123894 148392 14083027 1915778 8054009 8242181 1287224 506561 203190 260764 9998184 1278799 262561 0 0 0 7054094 5897918 5164382 Pro-Gln 7841176 2126714 4418852 7697271 36468140 3898730 8439555 9984229 3774227 14335273 5844100 9914686 21464430 2296313 3551061 5386968 86281648 18808068 11873673 2978056 0 0 0 17861384 20246282 21136508 N2-Methylguanosine 8578543 21901938 20940784 22565320 14266793 16503515 10157175 9725127 25325342 26782252 17122932 33756268 20994658 18305262 6408835 9639661 9928584 35043520 6598928 18498074 0 0 0 16883778 18006414 17771016 gamma-Glutamylisoleucine 11867867 5688060 8014161 16282377 29969478 12920340 18152770 24137138 15418109 14056537 6672809 10127639 10684857 6737960 5120392 5354141 12034370 18193702 10532428 7128210 0 9625 22381 13703126 13719627 13694444 (-)-Nicotine 204864 0 137201 72872760 0 129599 0 0 331964 0 885279040 44167 0 42672 130856 628773 464984 76186 67416 499273 335764 178681 238512 39859640 38220080 38209148 N-Carboxyethyl-.gamma.-aminobutyric acid 12472346 17418092 4042166 10668932 9004910 17388126 35345864 14686912 9542840 13024788 16716720 6187942 14456030 10322994 2929078 3407372 3584878 6920859 10734487 6409268 6132 33329 21530 8069152 10973526 11630908 Glycerophosphocholine 153584768 145119296 110436056 144438896 210735424 80395088 131821976 162113504 212707040 240545648 97531880 180239216 84855632 96326800 22729344 30438192 68184904 156176784 28108264 41806388 113581 277249 157358 122776488 127488856 129849320 Betaine aldehyde cation 8609266 18841500 18524954 26509412 37181996 24263194 15504105 14451574 5954300 14054300 7661166 12819927 3930666 10222853 4219417 10281640 19940484 13221346 2362904 5499168 64158 1210584 74576 17142136 15100674 15054738 N,N-Dimethyldodecylamine N-oxide 4422326 4553019 63767 1679119 1591568 764210 74401 190516 0 1629798 5324222 1149912 1479087 12858010 8693707 5319482 3547320 1738686 4010690 2453158 2903124 1637002 1988697 1138047 2926804 1476456 Cyclo(Leu-Pro) 5289609 1437699 3454543 13980541 2349427 2810903 13696465 7782226 2636602 10041677 7989388 3692295 4119176 11818451 5172137 1904027 2581755 5873332 6677875 10276271 193633 173351 182785 4986926 2767156 4967128 4-Guanidinobutyric acid 8177442 6448483 340605952 43674128 24971142 10581916 77268096 12262685 8110666 17322972 6505446 2892601 244873632 10382227 23602822 15491887 59572768 7179550 28397204 3750684 31047 1103727 839682 44660372 45694928 45475872 Tramadol 0 31424 0 107327 0 23977 0 0 4007098880 125134 77179 0 0 29571 384219 439426 184908 421413 1118120 0 7648 5240 161664 1230991744 1162578304 1083632512 Stercobilin 826607 0 6210030 0 13816801 0 37364012 0 0 24997654 117866 2834176 13137046 18394126 50754276 4496855 0 55412 11202805 16680422 0 0 0 10005375 12934104 12986364 Xanthosine 918794 9546354 1283374 2980512 1683054 1192819 1337065 1915369 2914428 2038432 1526695 2410312 1675332 1387655 315947 898547 1763809 3680360 185988 2366404 0 34920 0 2403676 2484559 2348452 3-Hydroxybutyrylcarnitine 333766784 34837832 83702336 264880128 178457664 110416488 7984398 57601548 70136184 539395584 64436020 199258304 19521806 60505612 65916580 31844122 74950576 33824960 37369540 100915168 0 11673 6546 159887184 147191968 149213552 L-Propionylcarnitine 628875584 132313840 174130048 1219654016 560489344 291109856 54564028 64271976 105862640 444313536 192555200 516444064 8834092 35593908 150664096 92090040 444795296 268605824 102942296 560288384 15486 59966 19259 333334656 329247904 326557792 2,6-Xylidine 68586520 89228 341191 86011 238566 0 158371 98296 230367 225909 513493 161778 57155 380270 346811 220875 186289 158132 359639 328155 167912 195934 272583 5056149 5010869 5473160 Gabapentin 743170 2521218 282434 299482 2357651 1444243 12380957696 8219817984 1338681 2259421 5843506 1692607 577008 1628452 627246 1495918 573652 354222 3260308 2359335 188084 198907 243452 4015157760 4073789440 4022408704 Cytidine 1943826 944390 302254 417854 994747 1269570 576373 497668 0 547865 681442 2734363 538198 1663869 563022 915074 752833 2716333 463913 1434863 0 0 5275 969873 1015981 844576 Cotinine 3676675 5583070 3813974 358552672 4586180 1948966 1855582 773768 1777349 2805361 1004034688 2396508 3823606 2480603 1786788 566093 2930702 3215819 5720826 1458050 2732570 212866 1725068 52105100 51165304 49585308 2-Hydroxyibuprofen 0 117857 43555 146022 211711 44764 73749 159661088 2535744 100631 41878 84414 110714456 150745 83854 108224 19580 56510 0 705156 0 0 21208 38795472 42850700 38961760 Homoserine 6501126 6182428 6460916 11143867 15404168 12435104 13424395 21396748 11805708 9698162 4379400 10697340 12024006 6168802 3612348 3067915 5511422 10091571 5538558 3354455 219948 288224 150132 6989662 8344508 8185640 Asp-Pro 6322584 490375 10551590 16496833 20543960 6620406 10586239 15784072 16262790 18641010 8222892 13516486 11763176 5805324 4944387 4095809 22041512 35739864 8743088 5502312 0 0 0 14963197 14221912 15230076 Nicotinamide N-oxide 4458392 10149586 129269208 9407704 61286024 30110554 28957640 20207114 9403925 21675352 21333580 36186436 13238685 27157482 10126344 32375730 40660552 39217384 16898896 43187824 197258 276126 238551 32092748 29960132 30518060 1-Methylguanosine 12045284 81224528 59520936 81648800 40972876 73700136 69094840 24237244 63113468 30982396 51055000 105188736 111180448 58730556 28226172 30976616 54774872 78812136 37894888 45899368 0 0 0 47560112 45011764 44873296 O-Desmethyl-cis-tramadol 74153 10938 0 18012 1635889 82983 93391 0 3356483584 45098 199898 110303 201877 46782 118689 78791 83144 157144 605749 66906 92025 108578 99601 625904576 561261376 626017856 Trimethylamine N-oxide (TMAO) 1089591296 957876544 602059072 660953152 1200627584 943418752 643896640 942489152 1116136192 1009825024 905151104 749008192 994819392 812569856 640969088 731885440 501178400 1000934336 624256960 825417152 648425 661330 1385203 947481856 948292032 933019520 Guanine 2996668 4350482 12387686 10662513 2236618 8216006 5166151 2760754 4983489 19599788 17208884 25415452 1917893 19207280 9359566 11987333 7846882 27244946 6684693 24369322 367271 229713 161099 8128875 7293248 8102180 3-Hydroxykynurenine 1542915 397795 2409424 813739 752746 1284447 1395998 792315 3557786 331069 94566 586580 514413 283126 67198 116630 164587 233560 37996 219736 0 11802 13880 785921 723300 672851 N.alpha.-Acetyl-L-lysine 104043608 127351864 232236496 206900240 262990784 116454280 158334960 219282128 174183184 382396640 87323968 401443648 192554352 203527536 79009616 49251848 95653232 206626336 40173048 52999704 16135 59936 43866 179857568 182832416 177376000 Androstan-3-ol-17-one 3-glucuronide 2770568 4423408 2811612 14284273 9571053 3578258 5426588 958797 3703482 5012424 4403202 1391136 3946390 10295843 3228298 3083039 8071620 5543220 4570582 3981442 0 0 0 4857676 4394120 4679094 rac-N,N-Didesmethyl-O-desmethylvenlafaxine glucuronide 0 0 0 0 0 0 0 0 41468504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3781166 4088220 3483154 N6-Methyladenosine 1573399 891124 779198 2717715 2677268 1578195 1792556 2400370 2797412 2919726 1855012 9732689 3932650 2215176 1679385 2134416 2560307 7454870 4967847 2266832 0 11315 24347 2654487 2712112 2389054 Indole-6-carboxaldehyde 8884322 2193593 6774028 11232697 12179996 7755744 9135923 4465454 19535142 7680725 4377639 7672484 10673190 5001991 3561361 2883819 5808780 9483919 2086918 3926472 44313 49611 36248 7337195 7335156 6581256 LikelyColonicOrigin_2-Aminophenol sulfate 5821712 33438516 758427 456156 15507083 10078406 10557035 9557213 665342 8046716 1827687 8529294 36539036 1981400 3059267 2174167 1860612 3040223 5505457 7081528 0 0 0 6455906 6903155 7163382 Guanidinosuccinic acid 42410940 206153968 14319956 51582744 56246788 86016000 75142736 82825752 54097896 116541808 85044640 85441840 78944248 15331045 19384698 26596530 38847288 50541144 14087794 19909718 19081 298784 169712 71468352 62860248 63411872 gamma-Glutamyltyrosine 764978 172420 809893 219420 2424642 41299 2001125 459027 730896 848064 87432 791696 184666 480580 644954 180719 169510 1114479 446353 259809 0 0 0 550099 569736 638193 Hexanoyl-L-carnitine 12546768 13833782 8293233 28043472 29921592 18317174 30560074 8248642 16209611 38650832 14188400 33074218 9135401 16743804 9791795 18461918 19030154 22702748 17094096 17717876 4092 0 0 16677323 16071666 16198082 trans-3'-Hydroxycotinine O-.beta.-D-glucuronide 46832 0 0 7405120 505225 0 738564 0 0 0 56346608 0 312268 431893 160270 84091 91844 0 1515310 718613 0 0 0 3264338 3364863 3174365 Phe-Pro 2574777 993891 3600579 4508541 5520016 3395414 6447919 3522390 5997875 6953478 4589036 4947891 4292072 2616774 2003410 4299896 7012541 10674364 2536997 3285506 0 0 5211 4088103 4364070 3779066 3-Pyridylacetic acid 4876472 1226283 313297 4808924 10670173 1769151 13725590 4466890 935491 9092634 40410736 1047874 3584154 8287674 6146706 835716 524889 9934278 25931416 12331114 33589 55551 70794 10858245 9887888 10275888 Glutamic acid 3516251 1705202 4912375 5640069 6164395 2590728 3500007 4339784 9930092 11312028 5617168 7395211 6078396 1966957 1672291 2051950 2353354 8861089 2324854 1965879 19365 62793 36528 6914363 4110138 4170603 Bisabolol oxide A 31540 188469 21487 607965 263754 98923 191010 330643 279052 637253 45038 152168 5189003 313569 0 32674 224829 2203170 135368 0 0 0 20136 601723 630699 498374 N-Methyl-.gamma.-oxo-3-pyridinebutanamide 584976 64782 54864 38142020 863145 331941 872279 393134 104167 869218 47927188 243441 982667 1720117 827974 180608 509397 937475 3096330 2783674 0 20554 24824 3850818 3515182 3624248 ectoine 23946784 82564824 28309160 37076652 73549008 22994702 25204040 35053048 16247258 13520426 104887216 80939520 48486816 47696524 108862080 39197528 147449632 50264084 10182788 15808089 207702 260158 247464 41410880 41428112 43018816 Norlidocaine 657199 25511 53597604 55638 0 80028 144992 33098 2797152 494111 10749568 20418254 55736 14806 18666 54529 42486 30958 29206 18851 6655 6078 18276 4055811 3984310 4078825 N-Tigloylglycine 1025332 1596534 894709 2179486 3068668 2455442 1862010 3011278 2472291 2630438 3665343 6857735 1792537 897540 1176044 1497687 2267786 1435814 1041955 620887 17987 48956 47677 1956508 1686586 1895979 Escitalopram 31950 0 23408 283237 353705 592390464 545124 0 0 139522 254136 105576 105369 78779 56957 55415 24330 188336 264098 246133 3839 0 0 21778600 22660806 18420936 LikelyColonicOrigin_Piperine -CH2 +3H2 (desmethyltetrahydropiperine) glucuronide isomer (2) 66738352 286378 16621471 336506 88253464 1242927 291529376 136778560 60835 35155072 647524 1645149 80525672 160035616 11384133 9941689 4261744 153958 414114 1899007 0 0 0 65237232 65447360 68456992 Tris(2-butoxyethyl) phosphate 7611588 2239203 657102 2919332 561160 312041 350695 2015463 506136 473467 1139986 770363 484135 3156009 5102992 2491233 3269730 449633 1749722 1295270 1120209 403416 694715 861001 1099383 1026729 5'-Methylthioadenosine 29234824 15085488 30186910 35105848 22491604 20930712 23566100 38584968 15933030 20889048 18999828 68522736 116498424 27508730 30125590 18121700 22268268 52998196 49067612 28313726 0 8548 21764 21955722 23287328 21859484 Arg-Ala 433454 205719 131896 67017 2440398 571402 432773 377810 876507 764243 287646 617607 1289817 225204 1975751 86834 16815066 753044 250572 137212 0 0 5597 1882851 1847891 1449352 Trigonelline 5314759680 3420194048 2262301440 2714650624 6040371712 3028375040 5697668096 5363426816 2221296128 5752055808 5503698944 2434916864 5105202688 4263502080 5323066368 2598693120 2031370112 4700471808 5358521344 5181117440 1213394 1523833 2708615 5161094144 5143059968 5137502208 Cefpodoxime 0 0 555756 284632448 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15651313 13727228 13896551 Dicyclohexylamine 4716354 1085965 576850 6382636 3823159 894332 915426 1589273 152603 1241452 4421848 1652194 285513 2082651 1661050 4260235 3459925 939129 600590 1638617 1021891 840074 925378 635480 1208676 719819 N-MethylUrea 689526 3834717 1121594 1379788 1285052 2380296 2352366 1502804 870528 1968769 1997540 1347644 2067418 1520896 1068845 828324 1386600 2598635 1328284 1192700 130999 129903 144822 1451371 1675900 1441952 L-Homocitrulline 70998824 31854970 41146472 71569096 94203560 55296948 123721168 45881916 72638944 97473048 45588200 61639260 68465760 24529830 41287952 36279448 61207112 49985500 51467044 32495368 18642 52568 59467 62531208 59705816 62460864 N-Methylleucine 10576086 3137578 1737303 3346276 43221264 7020350 4141110 1850747 2616453 6542305 3361877 17952632 2975813 1293298 2213326 1946020 3545214 10775491 3258286 1356648 44522 55419 53769 6065162 6070056 6160248 N-Acetylhistamine 43131056 39963868 20042644 19729838 24202306 122047016 17506284 265768368 41776164 57213444 105886368 61106480 58745908 9449990 35242676 80493520 72697608 266957936 5472326 51744336 32426 72275 89642 84536120 76471432 80387088 Ranolazine 7769293312 0 18858 0 0 0 0 0 0 0 0 0 0 1411808 0 0 0 0 0 0 8226 29302 0 662730944 699683904 579613312 Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-3-(1-methylethyl)- 1379176 2132730 3562444 1915089 3638353 5046896 7439734 2499830 1655297 1800716 2078142 5935692 1876944 5378150 4006587 2697722 11965053 3216461 2097938 4648198 19430 7415 40710 3503404 3322935 3484777 Glu-Phe 7807108 2638704 3701545 1708087 15399074 1601631 16763166 6327240 5721249 8149419 1928246 6255356 2821600 3959847 3447226 1382092 1929139 11048862 5087251 2536732 24527 13445 12010 6610720 5063227 5209274 2-Dimethylamino-6-hydroxypurine 24748684 84299952 45270952 57624872 56025736 60699596 70639560 62598800 76430464 52789388 50883476 72365512 78087472 55026060 18595160 23633060 29672928 67190736 25798900 34489356 17177 16664 17451 58329844 49565316 51332596 Taurine 15045296 2606103 711680 38856428 19737304 4973024 704431 2341712 686013 12585946 12766508 5336556 1384132 780844 11809052 5883532 11412593 14707551 1798091 6008243 0 0 0 8165070 7498142 8455138 trans-3'-Hydroxycotinine 582655 159204 313150 335753696 1438987 920004 1880863 132069 573583 2135190 887782272 515630 1349842 1256749 839652 695880 583455 918216 1436893 1924872 0 33591 13456 71943560 68563464 73099728 Maltol 3998944 1993810 372516 14601505 6585974 4308236 13354959 3927906 370504 1071460 2668853 13784875 6069596 766415 2150759 15404812 595477 14444542 5111962 2495098 0 7768 7878 5684813 5520066 5616688 S-succinylcysteine 11406722 21580048 6901388 12667283 17665800 9405189 20060272 24054006 19439484 24005502 11097478 16858850 12501729 7494396 4399122 5645991 7823795 12992176 2486004 6237060 0 11004 16961 10220814 11177780 11131057 Urea 1616868352 2041021568 1901227392 2081032448 2084917632 2106835200 2083988736 2033642880 1864123008 2111865344 2068390272 2104341504 2091642752 1994431616 1797069184 2027200640 2068148096 2089884800 1665165696 1961797888 1774439 8244426 7930644 2151141888 2024615424 2090503168 Alliin 3417596 1298070 444547 12412816 4411208 645051 114468 682743 156918 6163765 168193 924532 2621640 1370822 2269196 2013892 57280 1026482 399732 1577894 28203 157430 74086 2344928 2279111 2276643 Atorvastatin 1407869 0 0 0 906092 1810134 0 1471785 0 0 0 0 0 6745552 0 0 0 0 0 21677 0 0 0 452954 471888 351428 Omeprazole sulfide 34422 0 0 24616 125678 0 74735 23430 148071 48728 176678 13816 38300 58878 26204 6303348 0 0 1015200 653542 0 0 0 183760 197485 192325 Arg-Gly 2936842 110407 0 359778 8350450 4194600 8210050 268412 6396364 3748594 2463468 8642311 9605723 2094026 665220 611486 2429062 16240429 1595218 798352 3416 0 0 4296790 4459663 5284876 Cotinine N-.beta.-D-glucuronide 0 0 0 10322142 709400 104327 0 0 149376 0 52045240 0 39536 25614 0 17184 304523 0 0 0 0 0 0 4151676 2985094 3439632 N6,N6-dimethyllysine 374797984 225181696 854734976 517277824 1242359040 1214936192 550235008 640141312 477918080 190081728 290443328 481215776 953100288 473414816 624078592 288268960 357777184 926711424 405372736 863164608 47851 564954 406471 1105297792 502846656 384390336 Metformin 6528390 66045456 8845357 5046372 37152292 5763048 7417579520 11635336192 9423414 14620070 10235484 11502167 28536028 35486940 1374908 3770425 2956007 952843 1412918 7436010 8887114 9929313 10299335 5884827136 5799737856 5617052672 Glu-Pro 1916968 909961 5114478 3637358 2967756 5264738 4075784 2315819 2670381 7115484 9941170 8381796 3396002 1778217 1058360 972228 2097706 6704799 2189791 1091779 0 4938 31314 4550080 4568936 4305091 Lidocaine-N-Oxide 359979 30470 66590076 54059 38045 46237 0 0 17893028 74148736 19291416 313972448 0 25082 34732 34329 18534 58026 28424 50162 90822 63138 67376 24284662 28173084 26000948 Kynurenine 36489324 11758407 17393308 26739960 34435992 18872060 33264770 30752088 127825816 9505833 5680894 11880673 19206604 10292575 10118653 4842074 7003894 7763488 3228424 5527628 9540 91557 86826 20416524 19520174 20245742 O-Phosphocholine 1740030 8165638 115421 1819631 881099 2031406 5359362 2715872 6661110 3040961 1847426 3542771 249559 91298 26337 82386 490489 865341 57538 67111 0 14320 11088 177898 1740106 2053107 7-Methyluric acid 0 0 112225 0 1063457 1424752 820244 141732 57354 0 150886 388221 0 600208 27596 181142 3225482 0 75133 0 0 0 0 275577 334248 248442 LikelyColonicOrigin_Urobilin isomer, late-eluting (biliverdin +5H2) 28208028 3042780 5085510 21158524 255036 14521754 2612120 38069008 2988344 2405785 141784 51576920 15602723 6492052 19992880 3920507 9537953 204848656 18226788 3933721 0 0 0 17303192 15007311 17102154 LikelyColonicOrigin_Enterolactone glucuronide (Isomer 1) 124231 0 0 0 1090006 183636 342510 0 0 15767213 0 258490 1756231 239993 1815046 152229 0 0 668462 0 0 0 0 1660889 1745215 1885874 7,8-Dihydroneopterin 4053767 7414467 2477688 2603099 1294122 5566944 4474944 4983756 5720960 4345188 823815 4498444 5506174 2818210 795104 661422 3672143 4808302 0 1143765 0 0 0 4586150 3606960 3261314 Synephrine 431772 81885 11870518 157704 1069844 184474 103016 0 39625 4572843 1407470 66432 192876 822933 717878 209792 54626 336442 1890989 751667 9054 18432 27680 696577 496885 484726 5-Hydroxylysine 6186052 106516 1261794 1297028 3999986 2179379 6757956 784496 1596051 1612057 913224 3283383 18590614 1103370 5421853 566562 2819836 5123050 477681 938343 2934 13024 6717 2682120 2629275 2942489 Piperitone 270479 1388650 808340 1945977 483119 984266 832728 536961 8026376 1153662 26745 1253492 100789 717829 156104 103158 527212 513879 202481 623404 0 0 0 928894 928262 935739 N-Acetylglucosaminylasparagine 4096021 5912507 4316199 7175294 5707422 5948637 6074538 10194990 8960668 9012526 3947793 10013352 4349488 3080166 1184421 1697090 2755810 8155365 2217929 3256221 0 0 0 5638468 4696598 4921313 5-(Hydroxymethyl)quinolin-8-ol 0 0 0 0 0 0 0 11316851 98388 0 0 0 0 0 0 0 0 0 30131 26635 0 4170 5472 833605 735112 995368 LikelyColonicOrigin_Phenylacetylhistidine (?) 8877037 6513486 607702 1235106 9254206 9450227 6826550 25945156 3148083 8673892 2950612 10296399 2265937 3042346 1830722 860985 568991 6986195 1680568 1142116 0 0 0 6298408 5962140 6128873 L-Saccharopine 3261933 6789099 803404 5018923 9402319 3530102 4405583 13609556 11551429 5572428 2667064 4036428 3010754 3971012 831518 1076952 1584940 6834415 1611971 2184839 0 0 0 4104348 4920478 5279254 L-Glutamine 236190656 63161640 209684704 275209824 432906048 83944512 385980448 139674944 358809376 277999136 160758272 340009312 246390112 164014528 147902624 101732832 205203872 361931360 143454688 150759104 47073 341172 199768 258682544 242542336 251994416 Malonyl-L-carnitine 218564752 399516896 142383344 139429600 251038512 359860608 327911328 250065456 349380256 302565856 226647456 296763648 310529088 185537216 70590760 78808768 119299680 198751264 167143872 110183464 0 22921 29216 222642960 256573440 258026768 S-Adenosyl-homocysteine 1824450 4196016 1875092 1539219 2225682 3314265 3931000 3246926 2945623 2913014 3163023 3527600 3244726 2101558 624629 916358 1047600 2303372 676778 1088169 0 0 72455 2158001 2402320 2514834 Cetirizine 0 0 0 0 0 0 0 0 0 0 0 18562 0 0 0 0 0 0 28471 2974927 0 0 0 39445 0 86350 4-Hydroxyhippuric acid 2361995 7834172 1559711 2170680 4864206 3751552 6400104 42783620 1061092 2532306 1776715 6742007 13248262 1939180 704412 538350 2429862 8160322 2199036 644877 9182 8290 10342 8677473 8066854 7949292 Indole-3-acetamide 1228454 2046314 1496044 1657348 2317104 2075858 1187536 1335182 2162920 2085912 1337577 2688375 1100115 1711527 1465184 1289334 3364122 2477767 684168 1951286 7735 1228 7494 1866376 1637685 1550631 Guanosine-3',5'-cyclic monophosphate 401528 431460 305077 412426 704134 356934 865367 264382 468277 846075 359214 564787 583358 251418 160041 134190 235093 993385 194248 260794 0 0 0 503337 477954 449582 3-Methyladenine 1020314 74614 37191 943288 1738592 835111 5114863 836589 112402 873262 10259320 595237 3015927 3756197 3427194 1629769 7334772 1070998 12653204 7652638 14210 58481 46777 2752354 2524259 2730010 Daidzein 3604533 269014 155140 18904674 834424 637336 162250 196831 0 123260 202011 597098 485611 94423 23680 93557 106220 2795498 100401 117723 0 0 0 1313388 1107480 975542 Quinoline-2,8-diol 2542515 2823080 777861 1112036 7128198 3576814 428428 718715 1823173 16305578 10656059 3079710 575493 5760297 189996 1447116 3121102 4010404 295710 854160 4388 23567 34046 3363356 2957911 3031883 Diphenhydramine 52644 441106 0 235478 1354574 79474 119064 1028306368 0 7036877 0 62456 159401 32910 23440 71831 28379 189587 80032 28729 48201 54993 60470 262667920 265084848 235773232 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name MSI Alignment ID Average Rt(min) Average Mz INCHIKEY 1_1-Methylnicotinamide-d3 1 2504 6.168 140.08986 Internal Standard 1_Acetylcarnitine_d3 1 6770 7.155 207.14227 Internal Standard 1_Alanine_d3 2 606 8.033 93.07455 Internal Standard 1_Arginine_d7 2 5066 9.428 182.16318 Internal Standard 1_Carnitine_d3 1 3992 7.65 165.13144 Internal Standard 1_Choline_d9 1 1280 5.162 113.16402 Internal Standard 1_Creatine_d3 2 2273 8.02 135.09598 Internal Standard 1_Creatinine_d3 1 1428 4.795 117.08533 Internal Standard 1_CUDA iSTD 1 14600 1.101 341.28033 Internal Standard 1_Glutamic Acid_d3 1 3130 8.744 151.07957 Internal Standard 1_Glutamine_d5 1 3210 8.524 152.10815 Internal Standard 1_Lysine-d8 1 3389 9.518 155.16316 Internal Standard 1_Methionine_d8 1 3552 7.34 158.10887 Internal Standard 1_Phenylalanine-d8 1 4585 6.79 174.13669 Internal Standard 1_Serine_d3 2 1092 8.586 109.06926 Internal Standard 1_TMAO_d9 1 418 5.57 85.13291 Internal Standard 1_Tryptophan-d5 1 6952 6.758 210.12894 Internal Standard Ibuprofen .beta.-D-glucuronide 3 16859 5.182 400.19708 ABOLXXZAJIAUGR-JPMMFUSZSA-N Pro-Ser 3 6466 8.584 203.10281 AFWBWPCXSWUCLB-WDSKDSINSA-N Isoleucine 2 2128 7.103 132.10214 AGPKZVBTJJNPAG-UHFFFAOYSA-N Ornithine 2 2190 9.575 133.09732 AHLPHDHHMVZTML-UHFFFAOYSA-N LikelyColonicOrigin_Piperine -CH2 +3H2 +O (hydroxydesmethyltetrahydropiperine) sulfate isomer (1) 5 15917 1.312 374.12729 AMKBCTSEBOUHCV-UHFFFAOYSA-N Riboflavin 2 16020 5.998 377.14633 AUNGANRZJHBGPY-SCRDCRAPSA-N 2,5,7,8-Tetramethyl-2-(.beta.-carboxyethyl)-6-hydroxychroman 4 11245 5.723 279.1597 AXODOWFEFKOVSH-INIZCTEOSA-N L-Threonine 1 1531 8.185 120.06605 AYFVYJQAPQTCCC-UHFFFAOYSA-N (+)-Dihydrocervone 4 3269 6.728 153.12785 AZOCECCLWFDTAP-RKDXNWHRSA-N 3-Methyloxyindole 2 2976 1.26 148.0761 BBZCPUCZKLTAJQ-UHFFFAOYSA-N D,L-N,N-Didesmethyl-O-desmethylvenlafaxine 3 8603 4.332 236.16458 BHCUWXACHAFFSK-UHFFFAOYSA-N N-Acetyl-L-carnosine 3 10651 8.32 269.12479 BKAYIFDRRZZKNF-VIFPVBQESA-N L-Isoserine 3 1008 9.274 106.0504 BMYNFMYTOJXKLE-UWTATZPHSA-N L-Cysteine-glutathione disulfide 3 17721 10.08 427.09576 BNRXZEPOHPEEAS-UHFFFAOYSA-N Guanidineacetic acid 1 1443 8.15 118.06147 BPMFZUMJYQTVII-UHFFFAOYSA-N Rosuvastatin 4 19139 1.279 482.17654 BPRHUIZQVSMCRT-VEUZHWNKSA-N 2-Pyridylacetic acid 3 2386 2.108 138.05524 BPSNETAIJADFTO-UHFFFAOYSA-N 1-Methyl-L-histidine 3 4307 8.758 170.09274 BRMWTNUJHUMWMS-UHFFFAOYSA-N Adipoyl-L-carnitine 3 11883 7.73 290.16031 BSVHAXJKBCWVDA-SNVBAGLBSA-N LikelyColonicOrigin_2-Aminophenol acetate glucuronide (?) 4 13926 7.28 328.10324 BTQJGXYGJLXISC-ZAOAHOKWSA-N 2-Aminophenol 1,4 1130 1.249 110.06054 CDAWCLOXVUBKRW-UHFFFAOYSA-N Lys-Asp 3 10216 9.803 262.14038 CIOWSLJGLSUOME-BQBZGAKWSA-N (S)-Cotinine N-oxide 4 5748 3.618 193.09744 CIPULDKLIIVIER-VIFPVBQESA-N Stachydrine 3 2739 6.988 144.10216 CMUNUTVVOOHQPW-UHFFFAOYSA-N DL-Phenylalanine 1 4035 6.78 166.08633 COLNVLDHVKWLRT-UHFFFAOYSA-N Carnosine 1 7998 9.531 227.11423 CQOVPNPJLQNMDC-ZETCQYMHSA-N His-Gln 3 11505 9.598 284.13577 CTCFZNBRZBNKAX-YUMQZZPRSA-N O-Demethylmetoprolol 3 9752 4.889 254.1756 CUKXSBOAIJILRY-UHFFFAOYSA-N Creatine 1 2116 8.02 132.07709 CVSVTCORWBXHQV-UHFFFAOYSA-N 3-Aminophenol 4 1143 1.575 110.06071 CWLKGDAVCFYWJK-UHFFFAOYSA-N N-Methyl-L-proline 2 2004 7.076 130.08659 CWLQUGTUXBXTLF-UHFFFAOYSA-N Octanoylcarnitine 3 11783 4.378 288.21741 CXTATJFJDMJMIY-CYBMUJFWSA-N N-Methylhistidine 2 4310 8.933 170.09277 CYZKJBZEIFWZSR-LURJTMIESA-N Sucrose 1,4 15573 8.375 365.10577 CZMRCDWAGMRECN-UGDNZRGBSA-N Theanine 2 4627 7.815 175.10793 DATAGRPVKZEWHA-YFKPBYRVSA-N Finasteride 2 9883 1.465 256.17004 DBEPLOCGEIEOCV-WSBQPABSSA-N 2-Acetylpyrazine 3 1653 7.558 123.05573 DBZAKQWXICEWNW-UHFFFAOYSA-N Clopidogrel carboxylic acid 4 12859 2.683 308.05099 DCASRSISIKYPDD-UHFFFAOYSA-N D-Asparagine 1 2170 8.635 133.06116 DCXYFEDJOCDNAF-REOHCLBHSA-N Midazolam 2 13826 1.278 326.08606 DDLIGBOFAVUZHB-UHFFFAOYSA-N Creatinine 1 1299 4.756 114.06675 DDRJAANPRJIHGJ-UHFFFAOYSA-N Ala-Ala 2 3733 8.33 161.09235 DEFJQIDDEAULHB-IMJSIDKUSA-N Niacinamide 1 1654 1.584 123.05575 DFPAKSUCGFBDDF-UHFFFAOYSA-N Glycine 2 212 8.321 76.04025 DHMQDGOQFOQNFH-UHFFFAOYSA-N Carboxyibuprofen 4 7522 1.345 219.10193 DIVLBIVDYADZPL-UHFFFAOYSA-N 3-Methoxytyramine 2 3126 5.306 151.07545 DIVQKHQLANKJQO-UHFFFAOYSA-N LikelyColonicOrigin_Piperine -CH2 +3H2 +O (hydroxydesmethyltetrahydropiperine) glucuronide isomer (2) 4 18891 7.388 470.20306 DNYNKBDQKMTXHV-QAKXDBDYSA-N Melatonin 1 8412 1.143 233.12881 DRLFMBDRBRZALE-UHFFFAOYSA-N N-epsilon-Acetyllysine 1 5518 7.996 189.12337 DTERQYGMUDWYAZ-ZETCQYMHSA-N Phenylacetaldehyde 1 1584 5.487 121.06538 DTUQWGWMVIHBKE-UHFFFAOYSA-N Cucurbitin 3 2070 9.517 131.08192 DWAKXSZUASEUHH-UHFFFAOYSA-N DL-Lanthionine 3 6843 9.874 209.05963 DWPCPZJAHOETAG-UHFFFAOYSA-N N-Acetyltryptophan 2 9261 2.765 247.10791 DZTHIGRZJZPRDV-GFCCVEGCSA-N Hypoxanthine 1 2331 4.811 137.0462 FDGQSTZJBFJUBT-UHFFFAOYSA-N Ondansetron 1 12108 2.746 294.15988 FELGMEQIXOGIFQ-UHFFFAOYSA-N Pro-Ala 3 5384 7.924 187.10796 FELJDCNGZFDUNR-WDSKDSINSA-N 7,8-Dihydrobiopterin 1 8801 7.179 240.10947 FEMXZDUTFRTWPE-UHFFFAOYSA-N L-Methionine 2 2165 7.324 133.03204 FFEARJCKVFRZRR-BYPYZUCNSA-N 1-Methylhistamine 3 1806 7.174 126.10288 FHQDWPCFSJMNCT-UHFFFAOYSA-N N8-Acetylspermidine 1 5480 8.86 188.17613 FONIWJIDLJEJTL-UHFFFAOYSA-N 2'-O-Methyladenosine 2 11384 2.583 282.11987 FPUGCISOLXNPPC-IOSLPCCCSA-N Asp-Asp 3 9387 9.618 249.07205 FRYULLIZUDQONW-IMJSIDKUSA-N 3-trans-Hydroxynorcotinine 3 4851 3.181 179.08176 FSKXGZNNGSEMFP-SFYZADRCSA-N N~5~-Carbamoyl-N~2~-(phenylacetyl)ornithine 4 12106 6.232 294.14505 FTYZUGZNDHQHFV-UHFFFAOYSA-N (R,S)-Norcotinine 3 3868 1.9 163.08675 FXFANIORDKRCCA-UHFFFAOYSA-N 7-Methylguanine 3 4026 5.281 166.07257 FZWGECJQACGGTI-UHFFFAOYSA-N S-Carboxymethyl-L-cysteine 2 4881 8.946 180.03261 GBFLZEXEOZUWRN-VKHMYHEASA-N Adenine 2 2298 4.468 136.06213 GFFGJBXGBJISGV-UHFFFAOYSA-N 1-Methyladenosine 2 11387 7.303 282.12018 GFYLSDSUCHVORB-IOSLPCCCSA-N Pantothenic acid 1 7597 3.465 220.11836 GHOKWGTUZJEAQD-UHFFFAOYSA-N Val-Pro 3 7292 7.528 215.13928 GIAZPLMMQOERPN-YUMQZZPRSA-N Clopidogrel 3 13607 0.908 322.06689 GKTWGGQPFAXNFI-UHFFFAOYSA-N Isoxanthopterin 2,4 4887 6.29 180.05202 GLKCOBIIZKYKFN-UHFFFAOYSA-N Phe-Gly 3 7751 7.464 223.10817 GLUBLISJVJFHQS-VIFPVBQESA-N 2,2',2''-Nitrilotriethanol 3 3095 6.508 150.11261 GSEJCLTVZPLZKY-UHFFFAOYSA-N Pro-Thr 3 7403 8.222 217.1185 GVUVRRPYYDHHGK-VQVTYTSYSA-N Tramadol N-Oxide 4 11306 2.705 280.1908 HBXKSXMNNGHBEA-ZBFHGGJFSA-N Doxylamine 1 10811 2.343 271.18091 HCFDWZZGGLSKEP-UHFFFAOYSA-N Quinoline-2,4-diol 4 3776 6.093 162.05528 HDHQZCHIXUUSMK-UHFFFAOYSA-N Arg-Glu 3 12665 9.846 304.16141 HFKJBCPRWWGPEY-NKWVEPMBSA-N Lys-Gly 3 6573 9.774 204.13454 HGNRJCINZYHNOU-LURJTMIESA-N (S)-1-Methylnicotinium cation 3 4766 5.704 177.13882 HIOROZIUERMMRQ-LLVKDONJSA-N 3,4-Dimethoxycinnamic acid 4 5634 3.234 191.08183 HJBWJAPEBGSQPR-GQCTYLIASA-N Ala-Gln 3 7465 9.014 218.11371 HJCMDXDYPOUFDY-WHFBIAKZSA-N 1,3-Cyclohexanedione 2,4 1265 1.587 113.07157 HJSLFCCWAKVHIW-UHFFFAOYSA-N Acetic acid, 2,2'-[oxybis(2,1-ethanediyloxy)]bis- 4 8800 7.849 240.10797 HJZZQNLKBWJYPD-UHFFFAOYSA-N Histidine 1 3415 9.301 156.0771 HNDVDQJCIGZPNO-YFKPBYRVSA-N Pterine 2 3906 5.103 164.05682 HNXQXTQTPAJEJL-UHFFFAOYSA-N N-Acetyl-O-methyltyrosine 3 8686 2.417 238.1077 HRUASHPCEMXOMR-UHFFFAOYSA-N 2-[(4-Aminobenzoyl)amino]acetic acid 3 5885 2.965 195.07645 HSMNQINEKMPTIC-UHFFFAOYSA-N Asp-His 3 10783 9.799 271.10385 HSPSXROIMXIJQW-BQBZGAKWSA-N Amlodipine 1 17159 3.81 409.15338 HTIQEAQVCYTUBX-UHFFFAOYSA-N N,N-Dimethylarginine (b) 1,4 6488 8.899 203.15039 HVPFXCBJHIIJGS-LURJTMIESA-N 3,5-Lutidine 4 1076 3.944 108.08131 HWWYDZCSSYKIAD-UHFFFAOYSA-N 4-Pyridoxate 1 5158 2.688 184.06056 HXACOUQIXZGNBF-UHFFFAOYSA-N Pipecolic acid 2 2012 7.448 130.08676 HXEACLLIILLPRG-RXMQYKEDSA-N Oxypurinol 3 3223 4.533 153.04106 HXNFUBHNUDHIGC-UHFFFAOYSA-N Ethanolamine 2 49 7.19 62.0609 HZAXFHJVJLSVMW-UHFFFAOYSA-N 2,3,5-Trimethylpyrazine 4 1664 3.977 123.09202 IAEGWXHKWJGQAZ-UHFFFAOYSA-N Dimethyl sulfoxide 1 251 1.512 79.02212 IAZDPXIOMUYVGZ-UHFFFAOYSA-N 1'-Hydroxymidazolam .beta.-D-glucuronide 4 19781 6.432 518.11359 ICIUMXQTLQXWGL-QMDPOKHVSA-N (2R)-3-Hydroxyisovaleroylcarnitine 3 10234 7.151 262.16525 IGLHHSKNBDXCEY-SECBINFHSA-N Acetaminophen sulfate 3 8321 1.378 232.02788 IGTYILLPRJOVFY-UHFFFAOYSA-N 2-Methylbutyryl-L-carnitine 3 9218 5.403 246.17038 IHCPDBBYTYJYIL-QVDQXJPCSA-N LikelyColonicOrigin_Cinnamoylcarnitine 4 11995 5.299 292.15829 IHFYXXVXPHBYPU-MDZDMXLPSA-N DL-Sulforaphane N-acetyl-L-cysteine 3 14568 6.525 341.06598 IIHBKTCHILXGOT-KMYGYIBBSA-N Hexaethylene glycol 3 11464 1.479 283.17557 IIRDTKBZINWQAW-UHFFFAOYSA-N Cystathionine 1 7729 9.821 223.07526 ILRYLPWNYFXEMH-UHFFFAOYSA-N p-Acetamidophenyl .beta.-D-glucuronide 1 13924 7.705 328.10321 IPROLSVTVHAQLE-BYNIDDHOSA-N Z-Ligustilide 4 5660 1.616 191.10701 IQVQXVFMNOFTMU-FLIBITNWSA-N 2-Butyl-3-methylpyrazine 4 3147 2.926 151.12332 IRSIKJPEFMMRHD-UHFFFAOYSA-N Unknown 1250 2.067 113.04256 null Metoprolol 3 10615 3.552 268.19107 IUBSYMUCCVWXPE-UHFFFAOYSA-N Adenosine 3',5'-cyclic monophosphate 2 14031 7.681 330.05615 IVOMOUWHDPKRLL-KQYNXXCUSA-N Indole-3-carbinol 2 2975 1.354 148.07596 IVYPNXXAYMYVSP-UHFFFAOYSA-N Pro-Phe 3 10295 6.814 263.13934 IWIANZLCJVYEFX-RYUDHWBXSA-N Omeprazole sulfone 3 15470 1.086 362.1171 IXEQEYRTSRFZEO-UHFFFAOYSA-N .epsilon.-Caprolactam 3 1317 1.275 114.092 JBKVHLHDHHXQEQ-UHFFFAOYSA-N 3-Methyl-L-histidine 1 4302 9.352 170.09248 JDHILDINMRGULE-UHFFFAOYSA-N Melamine 3 1833 5.389 127.07302 JDSHMPZPIAZGSV-UHFFFAOYSA-N Phenylacetylglutamine 1 10400 5.95 265.11862 JFLIEFSWGNOPJJ-JTQLQIEISA-N .alpha.-L-Asp-Gly 3 5622 9.488 191.06631 JHFNSBBHKSZXKB-VKHMYHEASA-N (3-Carboxypropyl)trimethylammonium cation 1 2887 7.749 146.11792 JHPNVNIEXXLNTR-UHFFFAOYSA-O N-Acetylneuraminic acid, 2,3-dehydro-2-deoxy- 4 10939 8.413 274.09222 JINJZWSZQKHCIP-UFGQHTETSA-N Nicotinamide riboside cation 3 9782 7.416 255.09799 JLEBZPBDRKPWTD-TURQNECASA-O Pentaethylene glycol 3 8766 1.465 239.14931 JLFNLZLINWHATN-UHFFFAOYSA-N Nudifloramide 4 3241 1.988 153.06618 JLQSXXWTCJPCBC-UHFFFAOYSA-N N,N-dimethylaniline 3 1629 2.977 122.09679 JLTDJTHDQAWBAV-UHFFFAOYSA-N P-Toluenesulfonic acid 3 4482 8.93 173.02133 JOXIMZWYDAKGHI-UHFFFAOYSA-N N-.alpha.-Acetyl-L-ornithine 3 3490 7.421 157.09723 JRLGPAXAGHMNOL-LURJTMIESA-N Glu-Thr 2 9401 9.358 249.10854 JSIQVRIXMINMTA-ZDLURKLDSA-N 3-Ureidopropionic acid 2 1330 5.788 115.05056 JSJWCHRYRHKBBW-UHFFFAOYSA-N Pyridine 2 282 6.343 80.05039 JUJWROOIHBZHMG-UHFFFAOYSA-N Thiamine cation 1 10396 6.731 265.11218 JZRWCGZRTZMZEH-UHFFFAOYSA-N N-Acetylneuraminic acid 4 12972 8.836 310.11343 KBGAYAKRZNYFFG-BOHATCBPSA-N N-Acetylhistidine 1 6109 8.069 198.08777 KBOJOGQFRVVWBH-ZETCQYMHSA-N Ethylenediaminetetraacetic acid 3 12032 9.788 293.09814 KCXVZYZYPLLWCC-UHFFFAOYSA-N Lysine 1 2936 9.519 147.11288 KDXKERNSBIXSRK-YFKPBYRVSA-N Argininosuccinic acid 3 11935 9.887 291.1301 KDZOASGQNOPSCU-WDSKDSINSA-N Nicotine N-.beta.-D-glucuronide 3 14490 9.335 339.15549 KHKIFVGLVPRTKY-CTTWBBHYSA-M Putrescine 2 530 9.465 89.10807 KIDHWZJUCRJVML-UHFFFAOYSA-N N-acetyl putrescine 3 2089 6.806 131.11835 KLZGKIDSEJWEDW-UHFFFAOYSA-N Guanidinopropionic acid 2 2114 7.758 132.07701 KMXXSJLYVJEBHI-UHFFFAOYSA-N S-Methyl-3-thioacetaminophen 4 6083 1.303 198.05843 KNDKLDWGYWQCCJ-UHFFFAOYSA-N N-Acetyl-L-glutamine 2 5498 7.742 189.08728 KSMRODHGGIIXDV-YFKPBYRVSA-N N-Methylisoleucine 2 2879 6.505 146.11781 KSPIYJQBLVDRRI-WDSKDSINSA-N N-(2-Furoyl)glycine 2 4274 4.051 170.04506 KSPQDMRTZZYQLM-UHFFFAOYSA-N Pseudoephedrine/ephedrine 4 4062 4.208 166.12312 KWGRBVOPPLSCSI-SCZZXKLOSA-N Betaine 1 1472 7.109 118.08678 KWIUHFFTVRNATP-UHFFFAOYSA-N O-Desarylranolazine 4 13645 5.47 322.21298 LDEJNELBMSFPDJ-UHFFFAOYSA-N 1-Methylnicotinamide cation 1 2344 6.17 137.07106 LDHMAVIPBRSVRG-UHFFFAOYSA-O Cystine 1 8834 9.873 241.03111 LEVWYRKDKASIDU-IMJSIDKUSA-N 3-Cysteinylacetaminophen 4 10767 7.503 271.07471 LLHICPSCVFRWDT-QMMMGPOBSA-N 5-Hydroxyindole 2 2216 1.295 134.0605 LMIQERWZRIFWNZ-UHFFFAOYSA-N Adenosine 3'-monophosphate 2 14908 8.944 348.07037 LNQVTSROQXJCDD-KQYNXXCUSA-N Urocanic acid 1 2438 3.522 139.05058 LOIYMIARKYCTBW-OWOJBTEDSA-N Cyromazine (?) 4 4103 3.453 167.10446 LVQDKIWDGQRHTE-UHFFFAOYSA-N 4-Hydroxyomeprazole sulfide 3 13297 1.89 316.11169 LVUFHVGKGMRSQW-UHFFFAOYSA-N Pyridoxine 1 4288 3.667 170.08125 LXNHXLLTXMVWPM-UHFFFAOYSA-N His-Gly 3 7112 9.497 213.0983 LYCVKHSJGDMDLM-LURJTMIESA-N LikelyColonicOrigin_3-Hydroxyphenylacetylglutamine (?) 4 11335 7.134 281.11374 LZJXOHRONRTVRW-JTQLQIEISA-N Decanoyl-L-carnitine 3 13354 3.763 316.24878 LZOSYCMHQXPBFU-OAHLLOKOSA-N Phenethylacetate 2 3977 1.17 165.09138 MDHYEMXUFSJLGV-UHFFFAOYSA-N S-Adenosyl-methionine 1 16812 9.682 399.14481 MEFKEPWMEQBLKI-AIRLBKTGSA-N Glu-Gln 1 11054 9.548 276.11902 MGHKSHCBDXNTHX-WDSKDSINSA-N Thymol 2 3138 1.377 151.0995 MGSRCZKZVOBKFT-UHFFFAOYSA-N Actrarit 2 5798 1.575 194.08168 MROJXXOCABQVEF-UHFFFAOYSA-N Glucosamine 2,4 4905 8.887 180.08717 MSWZFWKMSRAUBD-IVMDWMLBSA-N Serine 1 1010 8.585 106.05056 MTCFGRXMJLQNBG-UHFFFAOYSA-N Anabasine 3 3889 5.796 163.12325 MTXSIJUGVMTTMU-UHFFFAOYSA-N Betonicine 3 3681 7.552 160.09709 MUNWAHDYFVYIKH-LWOQYNTDSA-N 1-Methylxanthine 3 4074 2.549 167.05658 MVOYJPOZRLFTCP-UHFFFAOYSA-N 3-Pyridinemethanol 2,4 1141 1.418 110.0607 MVQVNTPHUGQQHK-UHFFFAOYSA-N 4,6-Diamino-5-formamidopyrimidine 3 3299 5.137 154.07248 MVYUVUOSXNYQLL-UHFFFAOYSA-N NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE 1 5532 9.21 189.15994 MXNRLFUSFKVQSK-UHFFFAOYSA-N Piperine 1 11627 0.974 286.1442 MXXWOMGUGJBKIW-YPCIICBESA-N Nornicotine 2 3048 6.022 149.1076 MYKUKUCHPMASKF-UHFFFAOYSA-N L-Anserine 1 8865 9.488 241.12962 MYYIAHXIVFADCU-QMMMGPOBSA-N ar-Turmerone 4 7427 5.616 217.15883 NAAJVHHFAXWBOK-ZDUSSCGKSA-N LikelyColonicOrigin_Hemistercobilin 4 12852 1.376 307.20212 NBIDPRMIIKOLIL-UHFFFAOYSA-N Pyridoxamine 1 4226 7.895 169.09732 NHZMQXZHNVQTQA-UHFFFAOYSA-N N-(2,6-Dimethylphenyl)-1-piperazineacetamide 4 9359 5.133 248.17603 NJKRFQIWDJSYOK-UHFFFAOYSA-N Mepiquat cation (?) 3 1320 3.84 114.1282 NNCAWEWCFVZOGF-UHFFFAOYSA-N Lidocaine 2 8549 1.943 235.17917 NNJVILVZKWQKPM-UHFFFAOYSA-N 1,7-Dimethyluric acid 1 6028 4.05 197.06721 NOFNCLGCUJJPKU-UHFFFAOYSA-N S-Sulfocysteine 3 6359 7.933 201.98402 NOKPBJYHPHHWAN-REOHCLBHSA-N N1,N12-Diacetylspermine 3 11716 8.467 287.2442 NPDTUDWGJMBVEP-UHFFFAOYSA-N piperidine 2 447 1.567 86.09724 NQRYJNQNLNOLGT-UHFFFAOYSA-N 4-Hydroxy-6-methyl-2-pyrone 1,4 1826 1.331 127.03951 NSYSSMYQPLSPOD-UHFFFAOYSA-N Histamine 1 1227 8.132 112.08753 NTYJJOPFIAHURM-UHFFFAOYSA-N Allantoic acid 2 4728 8.616 177.06203 NUCLJNSWZCHRKL-UHFFFAOYSA-N N,N-Dimethylarginine (a) 1,4 6492 8.837 203.15067 NWGZOALPWZDXNG-UHFFFAOYSA-N L-Glutarylcarnitine 3 11073 7.709 276.14471 NXJAXUYOQLTISD-SECBINFHSA-N Arginine 1 4633 9.43 175.11908 ODKSFYDXXFIFQN-BYPYZUCNSA-N Ipratropium cation 3 14175 2.535 332.22214 OEXHQOGQTVQTAT-UHFFFAOYSA-N Choline cation 2 968 5.181 104.10764 OEYIOHPDSNJKLS-UHFFFAOYSA-N Allopurinol 3 2329 2.547 137.04619 OFCNXPDARWKPPY-UHFFFAOYSA-N 2-Butoxypyridine 3 3197 3.982 152.10718 OFLSKXBALZCMCX-UHFFFAOYSA-N .alpha.-Hydroxymetoprolol 4 11528 4.848 284.1861 OFRYBPCSEMMZHR-UHFFFAOYSA-N Finasteridecarboxylic acid 4 16983 1.803 403.26001 OFTBMAPJHKDDJV-MKMSXTRJSA-N 7-Methylguanosine 2 12290 7.357 298.11484 OGHAROSJZRTIOK-AMKBJPJNSA-N Carvedilol 1 17110 2.849 407.19736 OGHNVEJMJSYVRP-UHFFFAOYSA-N Acetylcholine cation 2 2889 2.966 146.11797 OIPILFWXSMYKGL-UHFFFAOYSA-N Adenosine 1 10585 4.839 268.10416 OIRDTQYFTABQOQ-KQYNXXCUSA-N 2,6-Dimethylpyridine 4 1054 2.973 107.0735 OISVCGZHLKNMSJ-UHFFFAOYSA-N Indole-3-carboxaldehyde 2 2840 1.242 146.06371 OLNJUISKUQQNIM-UHFFFAOYSA-N 2'-Deoxyadenosine 4 9601 3.725 252.10928 OLXZPDWKRNYJJZ-RRKCRQDMSA-N 6-Hydroxymelatonin 4 9408 2.512 249.1237 OMYMRCXOJJZYKE-UHFFFAOYSA-N Proline 2 1371 7.764 116.07104 ONIBWKKTOPOVIA-UHFFFAOYSA-N Proline-hydroxyproline 1 8140 8.58 229.11838 ONPXCLZMBSJLSP-CSMHCCOUSA-N Cytosine 1 1202 5.709 112.05098 OPTASPLRGRRNAP-UHFFFAOYSA-N N-Acetylaspartylglutamic acid 2 12706 8.203 305.09814 OPVPGKGADVGKTG-UHFFFAOYSA-N D-2-Aminoadipic acid 2 3794 8.427 162.07626 OYIFNHCXNCRBQI-UHFFFAOYSA-N Cyclohexanamine 2 808 4.951 100.11275 PAFZNILMFXTMIY-UHFFFAOYSA-N Spermine 1 6503 6.853 203.22325 PFNFFQXMRSDOHW-UHFFFAOYSA-N L-Carnitine 1 3815 7.722 162.11272 PHIQHXFUZVPYII-UHFFFAOYSA-N 3-(1-Pyrazolyl)-alanine 1 3411 7.485 156.07698 PIGOPELHGLPKLL-YFKPBYRVSA-N Fentanyl 3 14387 2.044 337.22775 PJMPHNIQZUBGLI-UHFFFAOYSA-N Arg-Gln 3 12617 9.872 303.17761 PMGDADKJMCOXHX-NKWVEPMBSA-N trans-4-Hydroxy-L-proline 1,4 2117 8.169 132.07709 PMMYEEVYMWASQN-DMTCNVIQSA-N 4-Hydroxyquinoline 1,4 2835 1.554 146.06041 PMZDQRJGMBOQBF-UHFFFAOYSA-N 5-Acetylamino-6-amino-3-methyluracil 4 6193 5.408 199.0829 POQOTWQIYYNXAT-UHFFFAOYSA-N N.epsilon.-Methyl-L-lysine 1 3751 9.275 161.12848 PQNASZJZHFPQLE-UHFFFAOYSA-N 4-Imidazoleacetic acid 1 1827 7.876 127.05051 PRJKNHOMHKJCEJ-UHFFFAOYSA-N Losartan 1 17602 1.219 423.17026 PSIFNNKUMBGKDQ-UHFFFAOYSA-N Asp-Arg 3 11876 9.809 290.14609 PSZNHSNIGMJYOZ-WDSKDSINSA-N Desmethylcitalopram 4 13033 2.481 311.15549 PTJADDMMFYXMMG-UHFFFAOYSA-N LikelyColonicOrigin_Phenylacetylglutamate 4 10457 6.679 266.10281 PTSRBZOZSRJCKX-JTQLQIEISA-N Metoprolol acid 3 10601 5.684 268.15466 PUQIRTNPJRFRCZ-UHFFFAOYSA-N Methionine sulfoxide 1 4020 8.462 166.05365 QEFRNWWLZKMPFJ-YGVKFDHGSA-N 1-Methyluric acid 1 5086 5.881 183.05161 QFDRTQONISXGJA-UHFFFAOYSA-N Hippuric acid 1 4889 3.097 180.06561 QIAFMBKCNZACKA-UHFFFAOYSA-N Benzhydrol 4 4094 3.044 167.08591 QILSFLSDHQAZET-UHFFFAOYSA-N Methylecgonine 4 6285 4.298 200.12825 QIQNNBXHAYSQRY-UYXSQOIJSA-N Tryptophan 1 6611 6.751 205.09721 QIVBCDIJIAJPQS-UHFFFAOYSA-N Pro-Glu 3 9141 8.484 245.1133 QLROSWPKSBORFJ-BQBZGAKWSA-N Alanine 2 538 8.029 90.05578 QNAYBMKLOCPYGJ-REOHCLBHSA-N N-Bisdesmethyl Tramadol 4 8604 3.559 236.16458 QNPPIKMBCJUUTG-UHFFFAOYSA-N Lys-Ala 3 7484 9.617 218.15016 QOOWRKBDDXQRHC-BQBZGAKWSA-N 2-Aminoethylphosphonic acid 2 1769 9.564 126.03198 QQVDJLLNRSOCEL-UHFFFAOYSA-N 1,7-Dimethylxanthine 3 4964 2.07 181.07231 QUNWUDVFRNGTCO-UHFFFAOYSA-N L-Homoarginine 1 5525 9.324 189.13466 QUOGESRFPZDMMT-YFKPBYRVSA-N (R)-Butyrylcarnitine 3 8357 5.787 232.15471 QWYFHHGCZUCMBN-SECBINFHSA-N Serotonin 2 4750 5.788 177.10255 QZAYGJVTTNCVMB-UHFFFAOYSA-N Omeprazole N-oxide 3 15471 1.823 362.11719 QZVDQETYNOBUPJ-UHFFFAOYSA-N Pyridoxal 1 4126 2.01 168.06569 RADKZDMFGJYCBB-UHFFFAOYSA-N Acetyl-carnitine 1 6564 7.152 204.12344 RDHQFKQIGNGIED-UHFFFAOYSA-N 3-Methylcytidine 2 9981 7.01 258.10898 RDPUKVRQKWBSPK-ZOQUXTDFSA-N LikelyColonicOrigin_Glycocholic acid (2) 5 18821 6.092 466.31772 RFDAIACWWDREDC-FRVQLJSFSA-N Citrulline 1 4693 8.747 176.10332 RHGKLRLOHDJJDR-BYPYZUCNSA-N rac-Didemethylcitalopram 4 12240 3.477 297.13995 RKUKMUWCRLRPEJ-UHFFFAOYSA-N Lisinopril 3 17074 8.278 406.23395 RLAWWYSOJDYHDC-FQECFTEESA-N LikelyColonicOrigin_Stercobilinogen isomer, late-eluting (biliverdin +7H2) 4 20711 1.596 597.36597 RLUUEAFGQALEGI-UHFFFAOYSA-N L-Leucine 2 2129 6.964 132.10217 ROHFNLRQFUQHCH-UHFFFAOYSA-N LikelyColonicOrigin_Hexahydrohippuric acid 4 5320 2.709 186.11267 ROXXNENGCGLRSW-UHFFFAOYSA-N N,N-Dimethylguanosine 1 13069 5.442 312.13071 RSPURTUNRHNVGF-IOSLPCCCSA-N 5-Amino-1-.beta.-D-ribofuranosyl-1H-imidazole-4-carboxamide 4 10035 5.579 259.104 RTRQQBHATOEIAF-UUOKFMHZSA-N LikelyColonicOrigin_5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone glucuronide 4 17094 6.354 407.0954 RUSMDDXSDLDLKU-CFWLQDGUSA-N Pro-Pro 3 7124 7.88 213.12354 RWCOTTLHDJWHRS-YUMQZZPRSA-N trans-Nicotine-1'-oxide 4 4861 6.324 179.11813 RWFBQHICRCUQJJ-TVKKRMFBSA-N Thymine 2 1820 2.083 127.03933 RWQNBRDOKXIBIV-UHFFFAOYSA-N Caffeine 2 5894 1.173 195.08784 RYYVLZVUVIJVGH-UHFFFAOYSA-N 3'-O-Methylcytidine 2 9977 5.034 258.10858 RZJCFLSPBDUNDH-ZOQUXTDFSA-N Bisoprolol 3 13861 2.956 326.23282 RZPZLFIUFMNCLY-WLHGVMLRSA-N Acetaminophen 1 3186 1.405 152.071 RZVAJINKPMORJF-UHFFFAOYSA-N LikelyColonicOrigin_3-Hydroxyhippuric acid sulfate 4 11042 7.252 276.01776 SBLCKJXUMHOIBU-UHFFFAOYSA-N Pro-Gln 3 9074 8.642 244.12939 SHAQGFGGJSLLHE-BQBZGAKWSA-N N2-Methylguanosine 2 12289 6.387 298.11484 SLEHROROQDYRAW-KQYNXXCUSA-N gamma-Glutamylisoleucine 1,4 10166 8.066 261.14493 SNCKGJWJABDZHI-ZKWXMUAHSA-N (-)-Nicotine 1 3885 5.151 163.12315 SNICXCGAKADSCV-JTQLQIEISA-N N-Carboxyethyl-.gamma.-aminobutyric acid 3 4683 8.139 176.09207 SRGQUICKDUQCKO-UHFFFAOYSA-N Glycerophosphocholine 1 9982 8.553 258.1106 SUHOQUVVVLNYQR-MRVPVSSYSA-N Betaine aldehyde cation 3 877 7.238 102.09203 SXKNCCSPZDCRFD-UHFFFAOYSA-N N,N-Dimethyldodecylamine N-oxide 4 8252 1.77 230.24829 SYELZBGXAIXKHU-UHFFFAOYSA-N Cyclo(Leu-Pro) 1 7011 1.261 211.13324 SZJNCZMRZAUNQT-IUCAKERBSA-N 4-Guanidinobutyric acid 1 2852 7.742 146.08144 TUHVEAJXIMEOSA-UHFFFAOYSA-N Tramadol 1 10366 2.398 264.19577 TVYLLZQTGLZFBW-ZBFHGGJFSA-N Stercobilin 3 20691 5.321 595.34955 TYOWQSLRVAUSMI-UHFFFAOYSA-N Xanthosine 2 11552 7.313 285.08331 UBORTCNDUKBEOP-UUOKFMHZSA-N 3-Hydroxybutyrylcarnitine 3 9348 7.516 248.14964 UEFRDQSMQXDWTO-YGPZHTELSA-N L-Propionylcarnitine 1 7476 6.413 218.13899 UFAHZIUFPNSHSL-MRVPVSSYSA-N 2,6-Xylidine 4 1635 5.132 122.09698 UFFBMTHBGFGIHF-UHFFFAOYSA-N Gabapentin 3 4457 6.134 172.13341 UGJMXCAKCUNAIE-UHFFFAOYSA-N Cytidine 2 9061 6.798 244.09331 UHDGCWIWMRVCDJ-XVFCMESISA-N Cotinine 1 4746 1.424 177.10242 UIKROCXWUNQSPJ-VIFPVBQESA-N 2-Hydroxyibuprofen 3 6636 6.305 205.12276 UJHKVYPPCJBOSG-UHFFFAOYSA-N Homoserine 2 1532 8.297 120.06606 UKAUYVFTDYCKQA-VKHMYHEASA-N Asp-Pro 3 8271 9.08 231.09776 UKGGPJNBONZZCM-WDSKDSINSA-N Nicotinamide N-oxide 4 2434 4.313 139.05052 USSFUVKEHXDAPM-UHFFFAOYSA-N 1-Methylguanosine 2 12288 5.669 298.11456 UTAIYTHAJQNQDW-KQYNXXCUSA-N O-Desmethyl-cis-tramadol 3 9489 3.711 250.18013 UWJUQVWARXYRCG-HIFRSBDPSA-N Trimethylamine N-oxide (TMAO) 1 219 5.617 76.07658 UYPYRKYUKCHHIB-UHFFFAOYSA-N Guanine 2 3167 6.367 152.05693 UYTPUPDQBNUYGX-UHFFFAOYSA-N 3-Hydroxykynurenine 2 7855 7.32 225.08727 VCKPUUFAIGNJHC-UHFFFAOYSA-N N.alpha.-Acetyl-L-lysine 1 5520 8.21 189.12383 VEYYWZRYIYDQJM-ZETCQYMHSA-N Androstan-3-ol-17-one 3-glucuronide 4 19178 5.978 484.29163 VFUIRAVTUVCQTF-SDHZCXLISA-N rac-N,N-Didesmethyl-O-desmethylvenlafaxine glucuronide 4 17258 7.709 412.19687 VNRFTNKWISCOMJ-KUIQUDTGSA-N N6-Methyladenosine 2 11388 3.359 282.12021 VQAYFKKCNSOZKM-IOSLPCCCSA-N Indole-6-carboxaldehyde 3 2830 6.752 146.06013 VSPBWOAEHQDXRD-UHFFFAOYSA-N LikelyColonicOrigin_2-Aminophenol sulfate 4 5547 1.211 190.01707 VSTZVCJQGSLNLL-UHFFFAOYSA-N Guanidinosuccinic acid 1 4670 8.776 176.06699 VVHOUVWJCQOYGG-UHFFFAOYSA-N gamma-Glutamyltyrosine 2 13023 8.602 311.12442 VVLXCWVSSLFQDS-QWRGUYRKSA-N Hexanoyl-L-carnitine 3 10127 5.12 260.18613 VVPRQWTYSNDTEA-LLVKDONJSA-N trans-3'-Hydroxycotinine O-.beta.-D-glucuronide 4 15730 8.025 369.12961 WALNNKZUGHYSCT-MGKNELHOSA-N Phe-Pro 3 10294 6.745 263.13928 WEQJQNWXCSUVMA-RYUDHWBXSA-N 3-Pyridylacetic acid 3 2382 2.821 138.05513 WGNUNYPERJMVRM-UHFFFAOYSA-N Glutamic acid 2 2967 8.748 148.06082 WHUUTDBJXJRKMK-UHFFFAOYSA-N Bisabolol oxide A 3 7659 6.071 221.19006 WJHRAVIQWFQMKF-IPYPFGDCSA-N N-Methyl-.gamma.-oxo-3-pyridinebutanamide 4 5747 1.608 193.09743 WOOSCPWOYYLIHS-UHFFFAOYSA-N ectoine 4 2643 7.75 143.08171 WQXNXVUDBPYKBA-YFKPBYRVSA-N Norlidocaine 1 6774 3.862 207.14961 WRMRXPASUROZGT-UHFFFAOYSA-N N-Tigloylglycine 2 3542 3.203 158.08165 WRUSVQOKJIDBLP-HWKANZROSA-N Escitalopram 2 13789 2.039 325.1713 WSEQXVZVJXJVFP-FQEVSTJZSA-N LikelyColonicOrigin_Piperine -CH2 +3H2 (desmethyltetrahydropiperine) glucuronide isomer (2) 5 18529 6.539 454.20804 WSOJSYWXCFPGPH-QAKXDBDYSA-N Tris(2-butoxyethyl) phosphate 3 16836 0.923 399.2514 WTLBZVNBAKMVDP-UHFFFAOYSA-N 5'-Methylthioadenosine 1 12283 2.215 298.09674 WUUGFSXJNOTRMR-IOSLPCCCSA-N Arg-Ala 3 9211 9.541 246.15634 WVRUNFYJIHNFKD-WDSKDSINSA-N Trigonelline 1 2388 7.342 138.05527 WWNNZCOKKKDOPX-UHFFFAOYSA-N Cefpodoxime 1 17745 6.152 428.07007 WYUSVOMTXWRGEK-HBWVYFAYSA-N Dicyclohexylamine 4 5068 2.461 182.19084 XBPCUCUWBYBCDP-UHFFFAOYSA-N N-MethylUrea 2 203 1.826 75.05618 XGEGHDBEHXKFPX-UHFFFAOYSA-N L-Homocitrulline 1 5604 8.562 190.1189 XIGSAGMEBXLVJJ-UHFFFAOYSA-N N-Methylleucine 2 2890 6.346 146.11797 XJODGRWDFZVTKW-LURJTMIESA-N N-Acetylhistamine 1 3321 5.9 154.09761 XJWPISBUKWZALE-UHFFFAOYSA-N Ranolazine 1 17776 2.647 428.25516 XKLMZUWKNUAPSZ-UHFFFAOYSA-N Pyrrolo[1,2-a]pyrazine-1,4-dione, hexahydro-3-(1-methylethyl)- 4 6051 1.247 197.12877 XLUAWXQORJEMBD-UHFFFAOYSA-N Glu-Phe 3 12142 8.103 295.12921 XMBSYZWANAQXEV-QWRGUYRKSA-N 2-Dimethylamino-6-hydroxypurine 4 4906 5.442 180.08835 XMSMHKMPBNTBOD-UHFFFAOYSA-N Taurine 2 1767 7.739 126.02237 XOAAWQZATWQOTB-UHFFFAOYSA-N trans-3'-Hydroxycotinine 4 5744 1.872 193.09735 XOKCJXZZNAUIQN-DTWKUNHWSA-N Maltol 2 1821 0.922 127.03934 XPCTZQVDEJYUGT-UHFFFAOYSA-N S-succinylcysteine 3 8668 9.198 238.03856 XPKKFTKCRVIDAG-UHFFFAOYSA-N Urea 2 35 2.662 61.04058 XSQUKJJJFZCRTK-UHFFFAOYSA-N Alliin 3 4789 7.113 178.05351 XUHLIQGRKRUKPH-ITZCMCNPSA-N Atorvastatin 3 20309 1.282 559.26184 XUKUURHRXDUEBC-KAYWLYCHSA-N Omeprazole sulfide 3 14043 1.135 330.12726 XURCIPRUUASYLR-UHFFFAOYSA-N Arg-Gly 3 8351 9.793 232.14069 XUUXCWCKKCZEAW-YFKPBYRVSA-N Cotinine N-.beta.-D-glucuronide 3 15109 8.704 353.13452 XWZCZWKUGIQPJD-LKUTUIMVSA-N N6,N6-dimethyllysine 1 4644 9.165 175.14447 XXEWFEBMSGLYBY-ZETCQYMHSA-N Metformin 1 2016 5.603 130.10907 XZWYZXLIPXDOLR-UHFFFAOYSA-N Glu-Pro 3 9144 8.671 245.11348 YBTCBQBIJKGSJP-BQBZGAKWSA-N Lidocaine-N-Oxide 3 9567 2.014 251.17589 YDVXPJXUHRROBA-UHFFFAOYSA-N Kynurenine 1 6856 6.805 209.09213 YGPSJZOEDVAXAB-UHFFFAOYSA-N O-Phosphocholine 1 5172 9.164 184.07367 YHHSONZFOIEMCP-UHFFFAOYSA-N 7-Methyluric acid 3 5085 6.415 183.05153 YHNNPKUFPWLTOP-UHFFFAOYSA-N LikelyColonicOrigin_Urobilin isomer, late-eluting (biliverdin +5H2) 4 20668 1.379 593.33411 YNOCKIPWRMGWLM-UHFFFAOYSA-N LikelyColonicOrigin_Enterolactone glucuronide (Isomer 1) 4 18992 5.976 475.16086 YPASCVZALRQWQG-IWBFYZQRSA-N 7,8-Dihydroneopterin 3 9849 7.959 256.10446 YQIFAMYNGGOTFB-UHFFFAOYSA-N Synephrine 2 4161 5.544 168.10216 YRCWQPVGYLYSOX-UHFFFAOYSA-N 5-Hydroxylysine 1 3876 9.779 163.10777 YSMODUONRAFBET-UHNVWZDZSA-N Piperitone 3 3263 6.582 153.12758 YSTPAHQEHQSRJD-UHFFFAOYSA-N N-Acetylglucosaminylasparagine 3 14324 9.537 336.14056 YTTRPBWEMMPYSW-VFFCQLMOSA-N 5-(Hydroxymethyl)quinolin-8-ol 3 3524 2.067 158.06046 ZBNACESDSSHENJ-UHFFFAOYSA-N LikelyColonicOrigin_Phenylacetylhistidine (?) 4 10953 6.856 274.11911 ZCRPDIISGMDRTM-LBPRGKRZSA-N L-Saccharopine 3 11139 9.77 277.14001 ZDGJAHTZVHVLOT-YUMQZZPRSA-N L-Glutamine 1 2919 8.516 147.07678 ZDXPYRJPNDTMRX-UHFFFAOYSA-N Malonyl-L-carnitine 3 9334 8.617 248.11331 ZGNBLKBZJBJFDG-SSDOTTSWSA-N S-Adenosyl-homocysteine 2 16325 8.678 385.12976 ZJUKTBDSGOFHSH-WFMPWKQPSA-N Cetirizine 1 16483 2.608 389.16339 ZKLPARSLTMPFCP-UHFFFAOYSA-N 4-Hydroxyhippuric acid 2 5941 5.87 196.06087 ZMHLUFWWWPBTIU-UHFFFAOYSA-N Indole-3-acetamide 2 4620 1.292 175.08698 ZOAMBXDOGPRZLP-UHFFFAOYSA-N Guanosine-3',5'-cyclic monophosphate 2 14823 8.245 346.05496 ZOOGRGPOEVQQDX-BDXYJKHTSA-N 3-Methyladenine 3 3079 5.162 150.07768 ZPBYVFQJHWLTFB-UHFFFAOYSA-N Daidzein 1,4 9769 1.264 255.06548 ZQSIJRDFPHDXIC-UHFFFAOYSA-N Quinoline-2,8-diol 2,4 3784 1.429 162.05537 ZXZKYYHTWHJHFT-UHFFFAOYSA-N Diphenhydramine 3 9884 1.93 256.17007 ZZVUWRFHKOJYTH-UHFFFAOYSA-N METABOLITES_END #END