#METABOLOMICS WORKBENCH tdhorvath_20250407_115425 DATATRACK_ID:5822 STUDY_ID:ST003868 ANALYSIS_ID:AN006357 PROJECT_ID:PR002424 VERSION 1 CREATED_ON April 16, 2025, 1:24 pm #PROJECT PR:PROJECT_TITLE Commensal Human Gut Microbes Produce Unique Patterns of Neuro-active Compounds PR:PROJECT_TYPE Basic Research - Therapeutic Microbes PR:PROJECT_SUMMARY The human gut microbiota communicates with multiple organs in the human body, PR:PROJECT_SUMMARY including the enteric and central nervous systems, through the production of PR:PROJECT_SUMMARY neuroactive molecules. However, the specific neuroactive compounds produced by PR:PROJECT_SUMMARY commensal gut bacteria remain unclear. In this study, we investigated the PR:PROJECT_SUMMARY capacity of diverse human commensal gut bacteria to produce neurotransmitters, PR:PROJECT_SUMMARY neurotransmitter precursors, and short-chain fatty acids (SCFAs) using targeted PR:PROJECT_SUMMARY and non-targeted liquid chromatography-tandem mass spectrometry (LC-MS/MS) PR:PROJECT_SUMMARY analysis. We examined eight bacterial species, including the Gram-positive PR:PROJECT_SUMMARY Lactococcus lactis, Enterococcus faecalis, Blautia producta, Clostridium PR:PROJECT_SUMMARY symbiosum, and Streptococcus thermophilus, and the Gram-negative Prevotella PR:PROJECT_SUMMARY copri, Bacteroides fragilis, and Escherichia coli Nissle. Our results PR:PROJECT_SUMMARY demonstrated that these bacteria differentially consumed glutamine, glutamate, PR:PROJECT_SUMMARY and tryptophan, with several species producing neuroactive metabolites. Notably, PR:PROJECT_SUMMARY E. coli Nissle and B. producta produced significant levels of gamma-aminobutyric PR:PROJECT_SUMMARY acid (GABA), while P. copri was the sole producer of tryptamine from tryptophan. PR:PROJECT_SUMMARY Interestingly, none of the tested bacteria produced serotonin or its PR:PROJECT_SUMMARY intermediates, despite consuming tryptophan. In the tyrosine pathway, E. PR:PROJECT_SUMMARY faecalis generated tyramine and dopamine, while L. lactis, B. producta, and E. PR:PROJECT_SUMMARY coli Nissle synthesized L-DOPA. In addition to neurotransmitters, we identified PR:PROJECT_SUMMARY the production of SCFAs by multiple bacterial strains. Of the bacterial species, PR:PROJECT_SUMMARY B. producta exhibited the broadest range of SCFAs produced. These findings PR:PROJECT_SUMMARY suggest that commensal gut microbes have the potential to influence host PR:PROJECT_SUMMARY neurological processes through the production of neuroactive compounds and PR:PROJECT_SUMMARY SCFAs, underscoring the therapeutic possibilities of modulating the gut PR:PROJECT_SUMMARY microbiota to treat neurological disorders. PR:INSTITUTE Baylor College of Medicine PR:DEPARTMENT Pathology & Immunology PR:LABORATORY Horvath Lab PR:LAST_NAME Horvath PR:FIRST_NAME Thomas PR:ADDRESS 1 Baylor Plaza, Houston, TX, 77030, USA PR:EMAIL thomas.horvath2@bcm.edu PR:PHONE 832-824-0904 PR:FUNDING_SOURCE T32GM132055-01, T32DK124191-01A1, K01DK123195, K01DK121869, P30DK123704, PR:FUNDING_SOURCE P20GM120457, S10OD036416 PR:PUBLICATIONS iScience Submission currently under Review PR:CONTRIBUTORS Anna M. Tingler1, Charulekha Packirisamy1, Alyssa Guterriez1, Adelaide E. PR:CONTRIBUTORS Horvath1,2,3, Makenna Grozis1, Sigmund J. Haidacher4,5, Kathleen M. Hoch4,5, PR:CONTRIBUTORS Anthony M. Haag4,5, Numan Oezguen4,5, Kristen A. Engevik1, Amy Engevik1, Thomas PR:CONTRIBUTORS D. Horvath4,5*, Melinda A. Engevik1* #STUDY ST:STUDY_TITLE Commensal Human Gut Microbes Produce Unique Patterns of Neuro-active Compounds ST:STUDY_TYPE Basic Research - Therapeutic Microbes (Neurotransmitters Production) ST:STUDY_SUMMARY The human gut microbiota communicates with multiple organs in the human body, ST:STUDY_SUMMARY including the enteric and central nervous systems, through the production of ST:STUDY_SUMMARY neuroactive molecules. However, the specific neuroactive compounds produced by ST:STUDY_SUMMARY commensal gut bacteria remain unclear. In this study, we investigated the ST:STUDY_SUMMARY capacity of diverse human commensal gut bacteria to produce neurotransmitters, ST:STUDY_SUMMARY neurotransmitter precursors, and short-chain fatty acids (SCFAs) using targeted ST:STUDY_SUMMARY and non-targeted liquid chromatography-tandem mass spectrometry (LC-MS/MS) ST:STUDY_SUMMARY analysis. ST:INSTITUTE Medical University of South Carolina ST:DEPARTMENT Regenerative & Cellular Medicine ST:LABORATORY Melinda Engevik Lab ST:LAST_NAME Engevik ST:FIRST_NAME Mindy ST:ADDRESS 96 Jonathan Lucas St. Ste. 601, MSC 617, Charleston, SC 29425 ST:EMAIL engevik@musc.edu ST:PHONE 843-792-3148 ST:NUM_GROUPS 8 different strains of bacteria (grown as biological triplicates) + 3 blank ZMBI ST:NUM_GROUPS controls ST:TOTAL_SUBJECTS 24 cultures + 3 blanks ST:NUM_MALES N/A ST:NUM_FEMALES N/A ST:PUBLICATIONS iScience Submission under review #SUBJECT SU:SUBJECT_TYPE Bacteria SU:SUBJECT_SPECIES Bacteroides fragilis; Blautia producta; Clostridium symbiosum; Escherichia coli SU:SUBJECT_SPECIES Nissle; Enterococcus faecalis Symbioflor; Lactococcus lactis; Prevotella copri; SU:SUBJECT_SPECIES Streptococcus thermophilus SU:TAXONOMY_ID 817; 1121114; C. symbiosum no TaxID; 316435; S. thermophilis no TaxID; P. copri SU:TAXONOMY_ID no TaxID; L. lactus no TaxID; E. faecalis no TaxID SU:GENOTYPE_STRAIN Bacteroides fragilis (ATCC 23745); Blautia producta (ATCC 27340D); Clostridium SU:GENOTYPE_STRAIN symbiosum (DSZM 14940); Escherichia coli Nissle (1917); Enterococcus faecalis SU:GENOTYPE_STRAIN Symbioflor (DSZM 16431); Lactococcus lactis (CB1); Prevotella copri (DSZM SU:GENOTYPE_STRAIN 18205); Streptococcus thermophilus (ATCC 491 ) #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 - Bacteroides fragilis_1 Sample source:Microbial Culture | Gram Stain:negative RAW_FILE_NAME(Raw_File_C18)=21062212 SUBJECT_SAMPLE_FACTORS - Bacteroides fragilis_2 Sample source:Microbial Culture | Gram Stain:negative RAW_FILE_NAME(Raw_File_C18)=21062213 SUBJECT_SAMPLE_FACTORS - Bacteroides fragilis_3 Sample source:Microbial Culture | Gram Stain:negative RAW_FILE_NAME(Raw_File_C18)=21062219 SUBJECT_SAMPLE_FACTORS - Blautia producta_1 Sample source:Microbial Culture | Gram Stain:positive RAW_FILE_NAME(Raw_File_C18)=21062203 SUBJECT_SAMPLE_FACTORS - Blautia producta_2 Sample source:Microbial Culture | Gram Stain:positive RAW_FILE_NAME(Raw_File_C18)=21062204 SUBJECT_SAMPLE_FACTORS - Blautia producta_3 Sample source:Microbial Culture | Gram Stain:positive RAW_FILE_NAME(Raw_File_C18)=21062214 SUBJECT_SAMPLE_FACTORS - Clostridium symbiosum_1 Sample source:Microbial Culture | Gram Stain:negative RAW_FILE_NAME(Raw_File_C18)=21062201 SUBJECT_SAMPLE_FACTORS - Clostridium symbiosum_2 Sample source:Microbial Culture | Gram Stain:negative RAW_FILE_NAME(Raw_File_C18)=21062218 SUBJECT_SAMPLE_FACTORS - Clostridium symbiosum_3 Sample source:Microbial Culture | Gram Stain:negative RAW_FILE_NAME(Raw_File_C18)=21062226 SUBJECT_SAMPLE_FACTORS - Escherichia coli Nissle_1 Sample source:Microbial Culture | Gram Stain:negative RAW_FILE_NAME(Raw_File_C18)=21062210 SUBJECT_SAMPLE_FACTORS - Escherichia coli Nissle_2 Sample source:Microbial Culture | Gram Stain:negative RAW_FILE_NAME(Raw_File_C18)=21062215 SUBJECT_SAMPLE_FACTORS - Escherichia coli Nissle_3 Sample source:Microbial Culture | Gram Stain:negative RAW_FILE_NAME(Raw_File_C18)=21062221 SUBJECT_SAMPLE_FACTORS - Enterococcus faecalis Symbioflor_1 Sample source:Microbial Culture | Gram Stain:positive RAW_FILE_NAME(Raw_File_C18)=21062207 SUBJECT_SAMPLE_FACTORS - Enterococcus faecalis Symbioflor_2 Sample source:Microbial Culture | Gram Stain:positive RAW_FILE_NAME(Raw_File_C18)=21062208 SUBJECT_SAMPLE_FACTORS - Enterococcus faecalis Symbioflor_3 Sample source:Microbial Culture | Gram Stain:positive RAW_FILE_NAME(Raw_File_C18)=21062223 SUBJECT_SAMPLE_FACTORS - Lactococcus lactis_1 Sample source:Microbial Culture | Gram Stain:positive RAW_FILE_NAME(Raw_File_C18)=21062205 SUBJECT_SAMPLE_FACTORS - Lactococcus lactis_2 Sample source:Microbial Culture | Gram Stain:positive RAW_FILE_NAME(Raw_File_C18)=21062209 SUBJECT_SAMPLE_FACTORS - Prevotella copri_1 Sample source:Microbial Culture | Gram Stain:positive RAW_FILE_NAME(Raw_File_C18)=21062224 SUBJECT_SAMPLE_FACTORS - Prevotella copri_2 Sample source:Microbial Culture | Gram Stain:negative RAW_FILE_NAME(Raw_File_C18)=21062217 SUBJECT_SAMPLE_FACTORS - Prevotella copri_3 Sample source:Microbial Culture | Gram Stain:negative RAW_FILE_NAME(Raw_File_C18)=21062222 SUBJECT_SAMPLE_FACTORS - Prevotella copri_4 Sample source:Microbial Culture | Gram Stain:negative RAW_FILE_NAME(Raw_File_C18)=21062227 SUBJECT_SAMPLE_FACTORS - Streptococcus thermophilus_1 Sample source:Microbial Culture | Gram Stain:positive RAW_FILE_NAME(Raw_File_C18)=21062211 SUBJECT_SAMPLE_FACTORS - Streptococcus thermophilus_2 Sample source:Microbial Culture | Gram Stain:positive RAW_FILE_NAME(Raw_File_C18)=21062216 SUBJECT_SAMPLE_FACTORS - Streptococcus thermophilus_3 Sample source:Microbial Culture | Gram Stain:positive RAW_FILE_NAME(Raw_File_C18)=21062225 SUBJECT_SAMPLE_FACTORS - ZMBI_1 Sample source:Blank Media | Gram Stain:Blank Media RAW_FILE_NAME(Raw_File_C18)=21062202 SUBJECT_SAMPLE_FACTORS - ZMBI_2 Sample source:Blank Media | Gram Stain:Blank Media RAW_FILE_NAME(Raw_File_C18)=21062206 SUBJECT_SAMPLE_FACTORS - ZMBI_3 Sample source:Blank Media | Gram Stain:Blank Media RAW_FILE_NAME(Raw_File_C18)=21062220 #COLLECTION CO:COLLECTION_SUMMARY After incubation, the bacteria were examined by microscopy and the cultures were CO:COLLECTION_SUMMARY centrifuged at 5,000 x g for 5 minutes to pellet the bacteria. The supernatant CO:COLLECTION_SUMMARY was sterile filtered by passing the supernatant through a 0.2 μm-pore CO:COLLECTION_SUMMARY polyvinylidene difluoride (PVDF) membrane filter using 1 mL volume syringes and CO:COLLECTION_SUMMARY the cell-free conditioned growth media samples were examined by LC-MS/MS, CO:COLLECTION_SUMMARY similar to our other studies. CO:SAMPLE_TYPE Media #TREATMENT TR:TREATMENT_SUMMARY Prevotella copri DSZM 18205, Lactococcus lactis CB1, Enterococcus faecalis TR:TREATMENT_SUMMARY Symbioflor DSZM 16431, Blautia producta ATCC 27340D, Clostridium symbiosium DSZM TR:TREATMENT_SUMMARY 14940, Bacteroides fragilis ATCC 23745, Escherichia coli Nissile 1917, and TR:TREATMENT_SUMMARY Streptococcus thermophilus ATCC 491 were cultured in brain heart infusion medium TR:TREATMENT_SUMMARY supplemented with 2% yeast extract and 0.2% cysteine in an AS150 anaerobic TR:TREATMENT_SUMMARY chamber (Anaerobe Systems, Morgan Hill, CA USA) overnight at 37°C. The TR:TREATMENT_SUMMARY following day, the growth and purity of the bacteria were examined by microscopy TR:TREATMENT_SUMMARY using an AE2000 microscope at 40x magnification (Motic, Kowloon, Hong Kong). The TR:TREATMENT_SUMMARY optical density at 600nm (OD600nm) of the cultures was obtained using a TR:TREATMENT_SUMMARY SmartSpec Plus UV/Visible Spectrophotometer (Bio-Rad Laboratories, Hercules, CA TR:TREATMENT_SUMMARY USA). The bacteria were sub-cultured in a chemically defined media (ZMB1)34 at TR:TREATMENT_SUMMARY OD600nm of 0.1 and incubated for 20 hrs anaerobically at 37°C. There were no TR:TREATMENT_SUMMARY additional treatments other than letting the microbes grow in the fully-defined TR:TREATMENT_SUMMARY ZMBI culture media #SAMPLEPREP SP:SAMPLEPREP_SUMMARY After incubation, the bacteria were examined by microscopy and the cultures were SP:SAMPLEPREP_SUMMARY centrifuged at 5,000 x g for 5 minutes to pellet the bacteria. The supernatant SP:SAMPLEPREP_SUMMARY was sterile filtered by passing the supernatant through a 0.2 μm-pore SP:SAMPLEPREP_SUMMARY polyvinylidene difluoride (PVDF) membrane filter using 1 mL volume syringes and SP:SAMPLEPREP_SUMMARY the cell-free conditioned growth media samples were examined by LC-MS/MS, SP:SAMPLEPREP_SUMMARY similar to our other studies. Sample Preparations for Reverse-Phase Non-Targeted SP:SAMPLEPREP_SUMMARY Metabolomics A 10 µL volume of each cell-free conditioned bacterial media SP:SAMPLEPREP_SUMMARY sample was diluted in a 50-µL volume of pure methanol and the sample was SP:SAMPLEPREP_SUMMARY vortex-mixed briefly and centrifuged at 17,000g for 5 minutes. Then, a 40 µL SP:SAMPLEPREP_SUMMARY volume of the extract supernatant was diluted 1:1 with a 40 µL volume of pure SP:SAMPLEPREP_SUMMARY water in an autosampler vial, and the sample mixture was vortex-mixed briefly, SP:SAMPLEPREP_SUMMARY and a 5-µL sample volume was injected onto the high-resolution LC-MS/MS system SP:SAMPLEPREP_SUMMARY for bioanalysis. Sample Preparations for HILIC-based Non-Targeted Metabolomics A SP:SAMPLEPREP_SUMMARY 10 µL volume of each cell-free bacterial conditioned media sample was diluted SP:SAMPLEPREP_SUMMARY in a 90-µL volume of acetonitrile that contained 1% formic acid and the sample SP:SAMPLEPREP_SUMMARY was vortex-mixed briefly and centrifuged at 17,000g for 5 minutes. Then, the SP:SAMPLEPREP_SUMMARY extract supernatant was transferred to an autosampler vial, and a 5-µL sample SP:SAMPLEPREP_SUMMARY volume was injected onto the high-resolution LC-MS/MS system for bioanalysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY RP - NT-Metabolomics Method CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Shimadzu Nexera X2 CH:COLUMN_NAME Phenomenex Luna C18(2) (150 x 1 mm, 3 µm, 100 Å) CH:SOLVENT_A 100% water; 0.1% formic acid CH:SOLVENT_B 100% acetonitrile; 0.1% formic acid CH:FLOW_GRADIENT The gradient elution program was specified as follows: 0-0.5 min, 5% B; 0.5-14 CH:FLOW_GRADIENT min, 5-50% B; 14-14.6 min, 50-90% B; 14.6-14.9 min, 90% B; 14.9-15.0 min, 90-5% CH:FLOW_GRADIENT B; 15.0-20 min 5%B; and at 20.01 min a Stop command is specified, and there is a CH:FLOW_GRADIENT 20.4 min duty cycle for each injection CH:FLOW_RATE 0.080 mL/min CH:COLUMN_TEMPERATURE ambient #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Fusion Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS The heated electrospray (H-ESI) ionization source parameters for the Orbitrap MS:MS_COMMENTS Fusion MS were specified in the Xcalibur-based acquisition method as follows: MS:MS_COMMENTS application mode: small molecule; method duration: 19.5 minutes; ionization mode MS:MS_COMMENTS polarity, positive mode; probe spray voltage, static at +3,500 V; gas mode, MS:MS_COMMENTS static; sheath gas (arbitrary units), 25; auxiliary gas (arbitrary units), 5; MS:MS_COMMENTS sweep gas (arbitrary units), 0; ion transfer tube temperature, 275°C; and, MS:MS_COMMENTS vaporizer temperature, 75°C. Global MS acquisition parameters were specified as MS:MS_COMMENTS follows: infusion mode, liquid chromatography; expected LC peak width (s), 30; MS:MS_COMMENTS advanced peak determination, false; mild trapping, false; default charge state, MS:MS_COMMENTS 1; enable Xcalibur AcquireX method modification, false; and, internal mass MS:MS_COMMENTS calibration, Easy-IC™. The acquisition parameters for the HRMS/HRMS MS:MS_COMMENTS acquisition method used for the reverse-phase chromatographic method was MS:MS_COMMENTS specified as follows: detector type, Orbitrap; Orbitrap resolution, 120,000 (at MS:MS_COMMENTS m/z 200); mass range, normal; use quadrupole isolation, true; scan range (m/z), MS:MS_COMMENTS 65-650; RF lens (%), 60; AGC target, standard; maximum injection time mode, MS:MS_COMMENTS custom; maximum injection time (ms), 100; Microscans, 1; data type, profile; MS:MS_COMMENTS polarity, positive; source fragmentation, disabled; and, use Easy-IC™, true. MS:MS_COMMENTS Dynamic exclusion filtering was enabled with the following parameters specified: MS:MS_COMMENTS exclude after n times, 1; exclusion duration (s), 6; mass tolerance, ppm; low, MS:MS_COMMENTS 10; high, 10; exclude isotopes, true; perform dependent scan on single charge MS:MS_COMMENTS state per precursor only, false; and, exclude within cycle, true. Apex detection MS:MS_COMMENTS filtering was enabled with the following parameters specified: expected peak MS:MS_COMMENTS width (FWHM, s), 10; desired apex window (%), 30. Intensity threshold filtering MS:MS_COMMENTS was enabled with the following parameters specified: filter type, intensity MS:MS_COMMENTS threshold; intensity threshold, 5.0e4. The ddMS2 OT HCD based MS2 scan function MS:MS_COMMENTS was enabled with the following parameters specified: isolation mode, quadrupole; MS:MS_COMMENTS isolation window (m/z), 2; isolation offset, off; activation type, HCD; MS:MS_COMMENTS collision energy mode, stepped; HCD collision energies (%), 25, 35, and 45; MS:MS_COMMENTS detector type, Orbitrap; Orbitrap resolution, 120,000 (at m/z 200); mass range, MS:MS_COMMENTS normal; scan range mode, auto; AGC target, standard; maximum injection time MS:MS_COMMENTS mode, custom; maximum injection time, 35 ms; Microscans, 1; data type, profile; MS:MS_COMMENTS and, Use Easy-IC™, true. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Abundance (Counts) MS_METABOLITE_DATA_START Samples Bacteroides fragilis_1 Bacteroides fragilis_2 Bacteroides fragilis_3 Blautia producta_1 Blautia producta_2 Blautia producta_3 Clostridium symbiosum_1 Clostridium symbiosum_2 Clostridium symbiosum_3 Escherichia coli Nissle_1 Escherichia coli Nissle_2 Escherichia coli Nissle_3 Enterococcus faecalis Symbioflor_1 Enterococcus faecalis Symbioflor_2 Enterococcus faecalis Symbioflor_3 Lactococcus lactis_1 Lactococcus lactis_2 Prevotella copri_1 Prevotella copri_2 Prevotella copri_3 Prevotella copri_4 Streptococcus thermophilus_1 Streptococcus thermophilus_2 Streptococcus thermophilus_3 ZMBI_1 ZMBI_2 ZMBI_3 Factors Sample source:Microbial Culture | Gram Stain:negative Sample source:Microbial Culture | Gram Stain:negative Sample source:Microbial Culture | Gram Stain:negative Sample source:Microbial Culture | Gram Stain:positive Sample source:Microbial Culture | Gram Stain:positive Sample source:Microbial Culture | Gram Stain:positive Sample source:Microbial Culture | Gram Stain:negative Sample source:Microbial Culture | Gram Stain:negative Sample source:Microbial Culture | Gram Stain:negative Sample source:Microbial Culture | Gram Stain:negative Sample source:Microbial Culture | Gram Stain:negative Sample source:Microbial Culture | Gram Stain:negative Sample source:Microbial Culture | Gram Stain:positive Sample source:Microbial Culture | Gram Stain:positive Sample source:Microbial Culture | Gram Stain:positive Sample source:Microbial Culture | Gram Stain:positive Sample source:Microbial Culture | Gram Stain:positive Sample source:Microbial Culture | Gram Stain:positive Sample source:Microbial Culture | Gram Stain:negative Sample source:Microbial Culture | Gram Stain:negative Sample source:Microbial Culture | Gram Stain:negative Sample source:Microbial Culture | Gram Stain:positive Sample source:Microbial Culture | Gram Stain:positive Sample source:Microbial Culture | Gram Stain:positive Sample source:Blank Media | Gram Stain:Blank Media Sample source:Blank Media | Gram Stain:Blank Media Sample source:Blank Media | Gram Stain:Blank Media Tyr_RT3 774269500 704005600 85317460000 624274800 686998900 693049200 644276800 784922700 97942160000 62659310000 77217770000 90494090000 437078300 406558700 92166660000 624802800 56518740000 93934280000 84591400000 91054610000 101766900000 806270500 729052200 96875650000 747544800 931974900 88457650000 Tryptamine 0 0 5333123 0 0 0 0 0 4772964 1216233 5839518 4624119 472983 0 1846253 0 4481535 576052200 597070700 583716500 613141100 10033700 5072646 12388580 7520091 18568380 27772620 Pro_RT2 398824100 1284348000 1025061000 340182200 1081164000 1155530000 1181134000 1229084000 436092700 1450272000 574164100 555795500 400176900 1223878000 1315989000 348621100 1038253000 382460200 371889200 383028400 376735400 495752400 463401500 491599300 368092600 1575593000 590912900 Pro_RT1 1909464000 1050324000 1097042000 1895860000 1057668000 1071542000 1007171000 978488600 1890049000 1087285000 2116702000 2152182000 2129397000 1194682000 1173899000 1901572000 1105965000 435113200 254280200 336217200 406183900 2282124000 2167654000 2206143000 2282174000 1305951000 2711820000 PHENATURIC ACID 39095890 41881910 40968190 36981870 38164350 37361300 26580780 38300270 45534890 44423240 43726740 44039150 37456350 41648130 41628150 33414860 38709080 41222270 47996080 46595710 47388450 46594690 44308910 49662730 19829680 38238090 47407710 Phe_RT1 8441400000 8248069000 8313987000 7414777000 7788413000 7691214000 8108550000 8347079000 8602028000 9039657000 9611981000 9182485000 8148533000 8121540000 7997655000 7602604000 7676501000 1514809000 1464577000 1488061000 1491549000 9814733000 9255018000 9501304000 7594328000 9096248000 10064350000 Ornithine_RT2 249176100 1134478000 1027500000 172116600 905887300 946245100 1057535000 1058878000 247716700 1600596000 34886110 35879180 235844800 1061577000 1129291000 201831000 875641900 176446700 173807500 175422100 168662100 287393600 289516100 293348200 217956300 1394617000 351783200 Ornithine_RT1 2193940000 1348874000 1405340000 2164210000 1313956000 1345718000 1164054000 1137974000 2031044000 1374988000 2416195000 2458401000 2601919000 1618942000 1592166000 2217416000 1559227000 743484800 533087000 601298200 695326600 2632620000 2498994000 2544545000 2416434000 1625825000 3091841000 O-Acetylserine_RT1 2335370000 1487849000 1542848000 2217713000 1364914000 1401060000 1176373000 1147033000 2045568000 1303916000 2345593000 2372254000 2592258000 1665378000 1648217000 2367409000 1629242000 879965500 533087000 666052200 832335800 2769929000 2629743000 2609552000 2484139000 1683978000 3171492000 Norleucine_RT2 6293925000 6228303000 6476243000 4413499000 4649866000 5056642000 6053549000 6277114000 6565220000 7015041000 8009026000 7781541000 6819861000 6218244000 6345982000 5894614000 6549712000 5037181000 5103730000 4775648000 5186032000 7285257000 6655609000 7259211000 6770322000 7338838000 8072148000 N-Methylthreonine_RT2 246050700 1133983000 1023574000 171651900 903920100 945648900 1057004000 1056217000 245376800 1567693000 0 0 234387300 1059904000 1127581000 200294500 873730800 176446700 173807500 175422100 168662100 278815100 285689600 286015400 196866700 1364347000 320309900 N-Methylthreonine_RT1 1840414000 880263100 908433100 1700750000 876105400 894334400 928461500 849909700 1775603000 973392300 2116702000 2023485000 2074688000 1088951000 1060906000 1713228000 1020710000 249627900 254280200 257421900 237638800 2065664000 1951639000 2005872000 2106718000 1110915000 2510699000 Niacinamide_RT3 2165290000 2012429000 86707180000 1376892000 1410608000 1615572000 1772330000 2073003000 99352770000 64190290000 79453340000 92711480000 1933964000 1856337000 93995970000 1887784000 57875920000 95337820000 85982320000 92476640000 103311500000 2333858000 2208334000 98500560000 2013737000 2551152000 90532850000 Niacinamide_RT2 84254920000 87376530000 16641090000 42694420000 50153050000 89767730000 31163530000 106168600000 17998000000 16023480000 17324010000 18138450000 66763950000 71593670000 17042300000 53739690000 14518400000 16398660000 15613170000 17860750000 13714000000 83400070000 102985600000 17549460000 31151620000 58044050000 16377400000 Lys 157876500 223673300 171188600 235020200 163700600 158337600 152879400 156203700 242746900 9161488 17666440 12495680 212236200 219687600 222213400 159102600 162431600 287275600 279830200 290046200 292761900 260486800 247293800 263609100 318296900 205204200 342712700 L-Glu_RT1 2335370000 1487849000 1542848000 2218633000 1365342000 1401586000 1189478000 1165825000 2057407000 1308508000 2355524000 2388940000 2592258000 1665378000 1648217000 2368974000 1629854000 879965500 533087000 666052200 832335800 2803894000 2655164000 2635316000 2488097000 1697258000 3172467000 Leu_RT2 6300950000 6232612000 6488514000 4419638000 4653267000 5061663000 6061238000 6285059000 6575305000 7027113000 8019902000 7792604000 6829497000 6218244000 6357614000 5898459000 6561516000 5045938000 5110436000 4784875000 5197820000 7296977000 6662029000 7270027000 6778102000 7353243000 8084175000 L-5-Oxoproline_RT1 494955100 590107600 634415600 503064800 481201800 500445800 228305200 297122600 269967600 330524100 228891500 348771100 653640700 638816400 637187000 611813700 558537300 606992200 268863000 408629800 577082800 659430500 659410200 562705700 346606600 539136800 594529900 Indole-7-carboxaldehyde 30993730 31498890 46595560 13311220 12220050 19868990 15801870 31982920 42458250 35564820 47132950 43999180 27847890 27168360 36555080 24657590 40145620 0 0 0 0 60175720 52083260 66715440 49999210 84984160 114859900 Ile_RT2 6301919000 6233269000 6492904000 4420036000 4653778000 5064276000 6061238000 6286535000 6577341000 7029583000 8022492000 7794145000 6830022000 6218244000 6359821000 5898861000 6567008000 5045938000 5110436000 4784875000 5197820000 7302860000 6663389000 7276288000 6796583000 7376839000 8114820000 Ile_RT1 1211492000 1191133000 969392800 954566000 920459100 561596000 1185660000 1189160000 1201085000 1734201000 1223859000 1179278000 636022600 1175098000 1178255000 1058699000 553656400 558906600 545697300 939625400 908367300 1405426000 1361145000 1367412000 1102042000 1378855000 1594275000 His 98998220 98774890 107025600 97572390 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643280200 651335300 652606600 299042400 327289900 319759700 125525800 125212200 124670900 328526300 318740300 133473700 124113400 125090700 121376600 606370000 576574800 583885700 685820200 771108500 812089800 Agmatine 0 0 0 0 0 0 0 0 0 1677088000 1687880000 1674185000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5-Oxoprolinate_RT3 159161000 168284300 192679600 184802700 179646700 174316200 78797510 72536980 70450050 92529040 94862620 96831410 149226300 169821900 168411100 140111200 0 155039100 243134200 191671900 176382400 130260200 133360300 188952200 141137400 143827400 209756900 5-Oxoprolinate_RT1 494955100 590107600 634415600 514711700 492195600 514181900 228305200 297122600 269967600 450101800 351764700 477886900 653640700 638816400 637187000 611813700 558949600 606992200 268863000 408629800 577082800 659430500 659410200 562705700 346606600 539136800 594529900 4-Methyl-5-thiazoleethanol 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58802760 64098390 60662970 65275860 0 0 0 0 0 0 2-Aminoisobutyrate_RT1 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1331333000 1244966000 1268506000 1271308000 1377367000 1466360000 Tyr_RT2 104441300 0 206223800 111316900 0 0 50131960 0 0 0 120180200 0 12640500 9991089 11368350 0 159243100 13058240 173734200 96355540 11004870 0 0 0 0 0 0 Trp_RT2 1642057000 1633494000 1674314000 1176056000 1261858000 1318366000 1440654000 1634004000 1692185000 1652206000 1838402000 1770273000 1563368000 1554857000 1579226000 1413896000 1464529000 293592400 283427000 293413200 301468100 2118744000 1072293000 2074214000 1792125000 2508935000 2978660000 Trp_RT1 1685891000 1680834000 1722372000 1378913000 1454507000 1403258000 1714805000 1703220000 1704743000 1732138000 1883139000 1842569000 1686369000 1677641000 1630727000 1567958000 1527150000 567670100 541449200 555993200 564288300 2133516000 1985578000 2049489000 1967016000 2558164000 2790865000 "N-Nitroso-N-methyl-3-aminopropionic acid, methyl ester_RT1" 2088464000 1227034000 1349431000 2073681000 1233561000 1237985000 1069434000 1031705000 1969394000 1264970000 2287724000 2334688000 2330012000 1388996000 1355597000 2094605000 1412552000 715664700 518756900 596524200 676562600 2468582000 2362725000 2375940000 2297692000 1473911000 2868702000 N-Methylaspartic acid_RT1 531380600 524412600 501714500 384576600 372428600 424691600 224609900 274814200 217170800 326647300 357362700 343780800 543343000 534472400 551333100 503919400 569965900 425982400 273250300 334607900 409686400 562179600 560972300 490075300 259083500 462091700 550286900 Niacinamide_RT1 499019200 474935700 0 73013040 129254100 534095800 0 0 28463390 0 0 0 256591700 363421400 666849800 186344700 0 0 0 0 772449000 0 0 38389150 38789750 266162600 65920470 Met_RT3 6520079000 6350052000 6621338000 4594902000 4773425000 5195356000 6220252000 6383116000 6708712000 7162968000 8133730000 7927871000 7207335000 6550330000 6416845000 6070575000 6752935000 5094850000 5139979000 4812092000 5223795000 7440956000 6793599000 7389161000 6979363000 7782686000 8485018000 Met_RT2 0 0 35285320 0 0 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1085580000 950030200 2725946000 2684006000 2737536000 2758857000 1149830000 1068666000 1089841000 1112031000 1213252000 1293652000 5-Amino-1-pentanol_RT3 1885973000 1895444000 2022698000 1184409000 1270488000 1433563000 1561539000 1936535000 2059735000 2099127000 2932509000 2903413000 1785291000 1807329000 1961388000 1646477000 1802299000 1439541000 1436352000 1456838000 1632709000 2190786000 2043368000 2268444000 1811763000 2111368000 2524176000 5-Amino-1-pentanol_RT2 246050700 247060400 230379500 171651900 162322800 175558500 212736400 243805800 245376800 631286100 0 0 234387300 229566500 239241000 200294500 193611900 176446700 173807500 175422100 168662100 278815100 285689600 286015400 196866700 257827000 320309900 "1,2-Diamino-2-methylpropane_RT2" 398824100 397426200 231867600 340182200 339566500 385441500 336863800 416670700 436092700 513863600 574164100 555795500 400176900 393541700 427647000 348621100 358133300 382460200 371889200 383028400 376735400 495752400 463401500 491599300 368092600 469071300 590912900 p-Octopamine 2082836000 2020164000 2198695000 1265860000 1363571000 1532061000 1641243000 2111289000 2233651000 2219511000 3060660000 3086272000 1833427000 1855827000 1991774000 1734616000 1912384000 1458899000 1436352000 1456838000 1655275000 2318697000 2158340000 2459005000 1923672000 2307856000 2654791000 PHENETHYLAMINE 0 0 0 0 0 0 0 0 0 0 0 0 371295200 372525100 372579100 0 0 0 0 0 0 0 0 0 0 0 0 Norphenylephrine 196858100 124718000 175996600 81451420 93083360 98496670 79705590 174752000 173917000 120383100 128149700 182857000 48134290 48498530 30387640 88141010 110084200 19358910 0 0 22564640 127907600 114970600 190556800 111910100 196485800 130617100 L-3-Aminobutyric acid_RT1 0 0 0 70479760 66759040 61345160 0 0 0 387624600 390987700 390106900 0 0 0 11272780 10850290 103309700 100023700 59483030 105201300 0 0 0 0 0 0 2-Phenylacetamide_RT1 94812540 93244470 103738900 81451420 93083360 98496670 79705590 97124330 100810900 107207200 113422900 108952000 14496800 15033630 0 88141010 96230050 19358910 0 0 22564640 112329100 103791300 115782100 101582200 183280700 130617100 Streptomycin (drug) 1406232000 1434284000 1746860000 1411085000 1573878000 1975041000 1253330000 1532276000 1761544000 1768990000 1535476000 1838378000 1537261000 1540414000 1914031000 1463391000 1494942000 1619614000 1492784000 1371045000 1489954000 1623820000 1487045000 1529617000 1045726000 1354838000 1644446000 Phenprobamate 48035140 47949250 51354610 33762400 34168030 44977630 25489740 48356400 53765660 50433840 58096520 62108620 46449520 46168040 55094460 39052990 44706100 51700450 53699050 52899910 58558770 51334930 49521650 60492700 21331390 37448160 60315630 Met_RT1 1211492000 2078057000 1762589000 954566000 1662057000 1331687000 2029929000 2001569000 1201085000 2702018000 1255707000 1210702000 636022600 2005436000 2066599000 1058699000 1233775000 558906600 545697300 939625400 908367300 1405426000 1361145000 1367412000 1102042000 2485378000 1594275000 Maltol 201825300 217748700 261567900 178151600 188684300 226571100 152365000 260731200 256071000 227970500 269872700 313981700 220260000 229728400 271151100 187475100 195886500 305444900 289164100 293761400 299060200 256612000 274221100 287095200 124282200 205307400 278151600 Indolelactic acid_RT1 1638222000 1628512000 1664237000 1175606000 1261858000 1317403000 1440654000 1626297000 1681587000 1646665000 1826492000 1759646000 1559781000 1550411000 1570505000 1409927000 1453435000 293592400 283427000 293413200 301468100 2100681000 1059464000 2055316000 1776149000 2481326000 2937240000 Hydroxyphenyllactic acid_RT2 223206200 143677800 84745340000 94560010 107868400 115063100 101454300 217895500 97346070000 62029700000 76558450000 89878970000 49832660 33464900 92039850000 101942500 55954030000 93821510000 84499680000 90963880000 101604100000 152434600 134624100 96243570000 123028000 147511600 87719890000 5-Amino-1-pentanol_RT1 158657800 127842500 172302600 165174900 163434800 148057100 165368000 172953900 144062600 162474000 161161100 175115800 175591700 162129400 162550000 182942200 155547500 175754500 155824800 163051300 162970700 157879600 169991300 148936200 151964000 175391700 159255000 Phenylethanolamine_RT3 3461199000 3386364000 3418063000 2859350000 2953195000 3157296000 3040223000 3421307000 3571116000 3647998000 3941497000 3791755000 3249132000 3273949000 3297571000 2983701000 3093403000 611304700 591797200 604537900 607763100 3999186000 3842736000 3941176000 2889705000 3595122000 4154409000 N-Tris(hydroxymethyl)methylglycine_RT2 706905600 1598994000 1478505000 623466500 1339103000 1401269000 1518709000 1524868000 711815400 2044176000 511357900 478997400 694405000 1532959000 1600421000 454758300 1296393000 664843700 627230500 631178000 645670400 779354600 755384600 763455800 691683900 1934661000 936315500 Isonicotinamide_RT3 61223030 0 84551100000 0 0 50382810 36199290 39342930 97161770000 61954010000 76407300000 89673160000 0 0 92008930000 46890400 55884770000 93853040000 84525670000 90995250000 101656300000 0 0 96116430000 8769341 27435060 87637290000 Isonicotinamide_RT2 84254920000 87341620000 16571550000 42694420000 50130260000 89741710000 31163530000 100522200000 16942080000 15996370000 17228640000 18030120000 66743140000 71593670000 16972730000 53723530000 14487030000 16373010000 15530720000 16795540000 13645660000 83368580000 97524520000 17521120000 31021170000 58044050000 16377400000 Creatine 80627320 82292720 95327250 109697700 116437900 125182000 46605580 87877690 90032160 102139400 105316200 109089700 110336200 110593100 117803600 99266850 113864100 91224230 89828070 91718850 85970520 79430310 82851910 82659470 43208300 80928070 102042800 Phosphate 2164016000 2153761000 2134744000 2376201000 2366733000 2295060000 2150656000 2112593000 2061042000 2327757000 2339990000 2234794000 2296921000 2306802000 2224619000 2318956000 2380980000 2187892000 2144097000 2128457000 2123723000 2253362000 2185611000 2163474000 2282661000 2502047000 2394276000 Norquetiapine 11403380 9378227 10408700 23614670 21586480 24431840 10857100 9972830 7904030 123853900 130900800 129729600 13013730 12482650 12767780 10984070 12981510 36085170 34867010 36623050 37649150 15267240 12700570 13133170 13325630 19971220 18873390 N-Carboxyethyl-g-aminobutyric acid_RT1 233117400 241773400 265472100 250179400 286625900 334981300 153677800 256967300 270280200 268536700 273587700 288603400 259517400 263168400 295788700 236319700 253070300 241456100 252635000 128084700 249870800 242364000 248987900 261556400 131861800 214169700 276070500 Benzocaine_RT1 (drug) 8180894000 7996567000 8057130000 7200802000 7655391000 7461442000 7883429000 8093926000 8329245000 8754593000 9306190000 8888778000 7894828000 7862009000 7739007000 7373406000 7432840000 1489670000 1439225000 1461625000 1467120000 9497799000 8960249000 9193602000 7377082000 8810715000 9736959000 Crotonate_RT2 0 0 0 11647040 10994120 13735830 0 0 0 119577100 122873600 129115100 0 0 0 0 412222 0 0 0 0 0 0 0 0 0 0 Ciprofloxacin (drug) 247031100 246139300 251814700 218636000 231842200 252449800 205532500 252373800 270041100 258980000 260819400 277686000 245112900 243379400 258996500 216133200 213882600 256959400 257420200 261861000 267243700 265806300 272077900 276822600 153709500 223897400 278020300 3-Aminoisobutyric acid_RT1 322206200 309004300 340917300 410585200 368394200 358027200 511199600 309319300 316356300 730010200 772552500 751387600 320033600 326295300 335700000 322793300 333907600 419293900 418406300 390467700 428894900 380568500 343295700 357910000 449916000 366021900 403376900 2-Phenylmalonaldehyde 5225573000 5099999000 5135872000 4760383000 4957001000 4752153000 5285886000 5164042000 5286037000 5653476000 5952471000 5663540000 5142271000 5094827000 4943240000 4835364000 4807023000 928645000 898132700 909958500 908211700 6106473000 5686408000 5845259000 4912411000 5764191000 6208653000 Dopamine 2082836000 2020164000 2198695000 1265860000 1363571000 1532061000 1650009000 2124115000 2248290000 2219511000 3060660000 3086659000 2095001000 2109042000 1992763000 1735561000 1912384000 1494263000 1471308000 1492141000 1698477000 2318697000 2158340000 2459005000 1923672000 2307856000 2655164000 Tryptophol 0 0 5333123 0 0 0 0 0 4772964 1216233 5839518 4624119 472983 0 1846253 0 4481535 542904100 561777300 547963200 574965300 10033700 5072646 12388580 7520091 18568380 27772620 Tropate 286520200 277512200 288522900 232078500 152832400 252445300 239375000 281728000 304920200 319049200 345124100 331739200 274360800 283302500 287245300 249948200 275128800 25139450 25352390 26436420 24426770 356589000 330658400 348564400 234402200 317260000 368935800 3-Pyridinol_RT1 19797150 50699790 19119160 48842190 50189240 41862090 21443180 20665780 19175460 49520240 43473980 21017580 43124030 21181020 49763880 18513400 55785580 17818250 20392440 19657190 32858610 47928830 44500370 24991780 16115380 51244270 21235510 Cadaverine_RT2 246050700 247060400 230379500 171651900 162322800 175558500 212736400 243805800 245376800 662698200 31848040 31422450 234387300 229566500 239241000 200294500 193611900 176446700 173807500 175422100 168662100 278815100 285689600 286015400 196866700 257827000 320309900 Methyl 2-hydroxy-4-methoxybenzoate_RT2 155021000 104704200 84645840000 101335200 119576400 158308700 111041800 106143000 97229000000 62068260000 76531390000 89776600000 44832530 0 92008530000 149238100 55985980000 93849740000 84524920000 90994250000 101666600000 123335800 144677600 96222440000 113242500 120534100 87765940000 Indole-3-carbinol_RT1 3476342000 3399567000 3434970000 2868381000 2964422000 3168840000 3047783000 3436200000 3588788000 3671271000 3965301000 3812670000 3259981000 3286251000 3313068000 2996432000 3113131000 611304700 591797200 604537900 607763100 4025195000 3863380000 3963760000 2899138000 3617597000 4183080000 GABA_RT2 174526500 291903600 244514000 297289700 272951000 298675600 173332200 234849400 176096800 343488700 251344600 381523300 326620800 335679400 349564000 311155300 232342100 213304300 14330910 83569100 187308000 380496700 352280300 368878300 294192600 346947000 424261000 Syringaldehyde_RT2 162111600 108818100 84653280000 89848190 102514200 162785100 123181000 139996800 97265950000 62076570000 76540130000 89786460000 21529950 0 92033380000 130365000 55994960000 93862110000 84540890000 91006240000 101695000000 130094200 116337200 96230470000 110606900 155859000 87776540000 2-Pyrrolidinone 0 0 0 2523896 3009063 3870292 0 0 0 54921970 60886050 59698290 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 M-Tyrosine_RT3 766588800 696506300 770553300 617399700 679436000 685912000 609789700 737233800 774405600 757073400 797948200 823257900 175504600 153344800 156876000 618116000 679725500 151175200 134963900 130668200 173149200 792750500 717005000 853401300 736681900 890767300 900872400 o-Coumarate_RT3 680428900 611414800 85218220000 543221300 594419000 597169100 535790900 649992200 97801810000 62554550000 77106780000 90386250000 423112000 391524700 92150670000 536120400 56428090000 93879420000 84556480000 91019230000 101687800000 699817800 626631700 96766160000 664439400 744854200 88357280000 M-Tyrosine_RT2 0 0 206223800 111316900 0 0 0 0 0 0 0 0 12640500 9991089 11368350 0 92500090 13058240 11947830 12423640 11004870 0 0 0 0 0 0 Gallacetophenone-4'-methyl ether_RT2 354169800 179273500 230227300 185533800 128073400 141447900 195326000 211149300 248562300 165159300 143896000 221060000 420357800 320654100 95216680 178481700 215553100 47502220 47424260 49854110 40750610 170552600 152488200 206550100 205919200 396327200 397689900 3-aminobenzoic acid_RT2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10358920 44993040 60913990 2-Hydroxy-2-methylbutyric acid 144660100 135462400 139429900 172140000 156762100 157249200 171616100 141089300 155484700 147033300 152604100 149079200 146787800 145134900 144543000 150338000 133734500 832078100 730202600 735665100 830586700 149433800 149269500 145931600 138972600 140469200 146578700 Indole-3-carbinol_RT2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 71395850 81171990 78161860 83077550 0 0 0 0 0 0 Trigonelline_RT1 68313800 4113763 23149980 2162807 2208695 54859110 16184320 20291000 29153210 71445020 8702860 25405050 5334775 29852710 43027600 49062390 66168320 117564000 120177900 118571000 121014900 6758424 4939800 116700000 8769341 7889785 109904100 o-Tyrosine_RT3 774269500 704005600 85317460000 624274800 686998900 693049200 635511600 772096300 97927530000 62659310000 77217770000 90493690000 175504600 153344800 92165850000 623858200 56518740000 93898800000 84556480000 91019230000 101723500000 806270500 729052200 96875650000 747544800 931974900 88457260000 "2,3-Dimethoxy-5-methylbenzoquinone_RT2" 881342400 712242300 85304530000 717411300 709412300 774293300 723070200 693649000 97896140000 62743850000 77204370000 90461110000 256153700 183707900 92192570000 758326300 56660160000 94081670000 84737710000 91203500000 101878700000 815569300 740677100 96908420000 828877600 1120606000 88800960000 "Carboline base + 4H, carboxylic acid" 46742050 46277360 47657120 43300100 41951450 45880110 56799680 72830900 77772870 37915220 40172210 40849070 58860190 58572270 60270150 45020910 50745510 4811162 6447467 6469684 5082536 12810250 10209270 15111160 10147270 31688150 38973530 o-Tyrosine_RT2 104441300 0 0 111316900 0 0 50131960 0 0 0 120180200 0 12640500 9991089 11368350 0 159243100 13058240 173734200 96355540 11004870 0 0 0 0 0 0 Lyxoflavin 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238467400 270756000 262833400 264427700 0 0 0 0 0 0 2-PHENOXYETHANOL_RT2 0 0 0 0 0 0 0 0 0 0 0 0 261573600 283066200 35535940 0 0 0 0 0 0 0 0 0 0 0 0 2-Methylbenzyl alcohol 0 0 0 0 0 0 0 0 0 0 0 0 294303100 297690100 298816600 0 0 0 0 0 0 0 0 0 0 0 0 Tyrosol_RT2 0 0 0 0 0 0 0 0 0 0 0 0 261573600 253213700 0 0 0 0 0 0 0 0 0 0 0 0 0 Tyramine_RT2 2010225000 1919836000 2056639000 1282192000 1298758000 1469306000 1657315000 1950834000 2106936000 2131563000 2935093000 2931241000 2152934000 2124371000 2025756000 1733055000 1900345000 1500936000 1491644000 1516680000 1675914000 2227406000 2072629000 2274720000 1919225000 2364032000 2796085000 Tyramine_RT1 61871080 63891670 63669400 56771060 53524880 55043310 58986340 51024740 31229910 62272700 32231910 63206220 906906400 838858800 1127670000 59199870 57874710 930072 318024 2269399 894366 66903010 61122550 66433440 88372320 49066320 100807200 Tyrosol_RT1 0 0 0 0 0 0 0 0 0 0 0 0 685382100 678382000 979331200 0 0 0 0 0 0 0 0 0 0 0 0 Phenylethanolamine_RT1 1796811000 839789600 916196100 1680893000 856841400 847924400 912431600 794664300 1745181000 925646100 2020465000 1962982000 2728138000 1732454000 1988566000 1691981000 981902300 246083100 250211300 254917500 237384800 2013361000 1895190000 1944670000 2107163000 1041994000 2454630000 o-phenetidine_RT2 51381960 0 0 0 0 50382810 24950480 12825450 14640630 63166740 0 388920 261573600 283066200 36526350 40858540 57227160 119810300 117137500 121529400 149010500 0 0 88570770 8769341 0 82358160 DL-4-Hydroxyphenyllactic acid_RT2 213364700 143677800 84729530000 94560010 107868400 115063100 101454300 205005600 97327050000 62029700000 76558450000 89863580000 49832660 33464900 92039850000 94966000 55954030000 93800710000 84477610000 90943310000 101604100000 152434600 134624100 96223290000 123028000 147511600 87702750000 p-Coumarate_RT3 680428900 611414800 85248350000 543221300 594419000 669945300 579589700 676445200 97881310000 62554550000 77106780000 90426750000 188485600 138311000 92222740000 536120400 56428090000 93950370000 84617410000 91077610000 101775800000 699817800 684282800 96766160000 664439400 772289600 88357280000 3-Pyridinol_RT2 9841073 0 15727940 0 0 0 0 12890040 19044140 0 0 15458710 0 0 0 6976444 0 20829610 22077930 20445280 0 0 0 20217100 0 0 17205380 o-Coumarate_RT2 104441300 0 206223800 111316900 0 0 50131960 0 0 0 120180200 0 12640500 9991089 11368350 0 234267400 13058240 373850200 251161400 11004870 0 0 69586350 43446590 65691720 61246430 4-Hydroxypyridine_RT2 35048780 19357110 33825850 464177 0 394557 1319592 13816110 23899740 7686276 5162019 17904650 3414286 0 4958531 11944870 7992660 24611450 27905150 26261850 3989538 897582 2020794 25638050 4765267 6082063 28173080 4-Hydroxy-L-isoleucine_RT1 19809350 89755510 26803830 86549190 18144070 20673770 15332610 20308960 103625500 0 0 0 78650660 85781090 92077350 19499470 25123670 157254100 152665100 158884800 162626800 108802100 103853300 115317300 156197800 29499120 150147600 3-(2-Hydroxyphenyl)propionate 271381600 264304100 271614700 223048400 141607400 240902200 231813100 266832100 287247800 295777000 321320900 310822000 263509000 270997500 271749500 237217600 255400000 25139450 25352390 26436420 24426770 330574200 310014200 325980900 224967800 294785000 340259900 2-Pyridylacetic acid_RT1 109136400 35587240 79679690 2162807 2208695 4476273 0 85028400 83215300 21454020 23429600 83851450 38972250 33464900 37879310 2172018 22795470 12287820 15919980 11898870 15207680 22337020 16119170 82686970 10327830 21095030 10709520 Dihydrocafeate_RT2 220455500 147791700 84736970000 96722820 110077000 119539300 101454300 212406400 97337100000 62038010000 76567200000 89873450000 316741400 286678800 92047330000 97137980 55963000000 93813070000 84493560000 90955290000 101619300000 159193100 139563700 96231320000 123028000 155401400 87713340000 Beta-Tyrosine_RT3 767560800 697158200 85310340000 617798500 679940500 688528800 609789700 738706800 97892270000 62650370000 77207930000 90482560000 176034900 153344800 92150670000 618519300 56512790000 93898800000 84556480000 91019230000 101710400000 798626600 718376100 96867360000 755159000 914363100 88469500000 ANISYL ALCOHOL_RT2 0 0 0 0 0 0 8766164 12825450 14640630 0 0 388920 261573600 283066200 36526350 944605 0 35363860 34957470 35302410 43203320 0 0 0 0 0 369088 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name ID Score Mass Accuracy Score Isotopic Distribution Score MS2 Score XIC Score Accession Number Molecular Formula Molecular Weight Retention Time (min) Method Bacteroides fragilis Bacteroides fragilis Bacteroides fragilis Blautia producta Blautia producta Blautia producta Clostridium symbiosum Clostridium symbiosum Clostridium symbiosum Escherichia coli Nissile Escherichia coli Nissile Escherichia coli Nissile Enterococcus faecalis Enterococcus faecalis Enterococcus faecalis Lactococcus lactis Lactococcus lactis Prevotella copri Prevotella copri Prevotella copri Prevotella copri Streptococcus thermophilus Streptococcus thermophilus Streptococcus thermophilus ZMBI ZMBI ZMBI Tyr_RT3 0.997 1 1 1 1 KEGG:C00082 C 9H 11NO 3 181.1 2.3 RP_Pos 774269500 704005600 85317460000 624274800 686998900 693049200 644276800 784922700 97942160000 62659310000 77217770000 90494090000 437078300 406558700 92166660000 624802800 56518740000 93934280000 84591400000 91054610000 101766900000 806270500 729052200 96875650000 747544800 931974900 88457650000 Tryptamine 0.964 0.99 1 1 0.96 KEGG:C00398 C 10H 12N 2 160.1 7.59 RP_Pos 0 0 5333123 0 0 0 0 0 4772964 1216233 5839518 4624119 472983 0 1846253 0 4481535 576052200 597070700 583716500 613141100 10033700 5072646 12388580 7520091 18568380 27772620 Pro_RT2 0.962 0.97 1 1 0.99 KEGG:C00148 C 5H 9NO 2 115.1 1.77 RP_Pos 398824100 1284348000 1025061000 340182200 1081164000 1155530000 1181134000 1229084000 436092700 1450272000 574164100 555795500 400176900 1223878000 1315989000 348621100 1038253000 382460200 371889200 383028400 376735400 495752400 463401500 491599300 368092600 1575593000 590912900 Pro_RT1 0.98 0.97 1 1 0.98 KEGG:C00148 C 5H 9NO 2 115.1 1.68 RP_Pos 1909464000 1050324000 1097042000 1895860000 1057668000 1071542000 1007171000 978488600 1890049000 1087285000 2116702000 2152182000 2129397000 1194682000 1173899000 1901572000 1105965000 435113200 254280200 336217200 406183900 2282124000 2167654000 2206143000 2282174000 1305951000 2711820000 PHENATURIC ACID 0.892 1 0.97 1 0.86 KEGG:C05598 C 10H 11NO 3 193.1 10.77 RP_Pos 39095890 41881910 40968190 36981870 38164350 37361300 26580780 38300270 45534890 44423240 43726740 44039150 37456350 41648130 41628150 33414860 38709080 41222270 47996080 46595710 47388450 46594690 44308910 49662730 19829680 38238090 47407710 Phe_RT1 0.992 1 0.99 1 0.98 KEGG:C00079 C 9H 11NO 2 165.1 2.85 RP_Pos 8441400000 8248069000 8313987000 7414777000 7788413000 7691214000 8108550000 8347079000 8602028000 9039657000 9611981000 9182485000 8148533000 8121540000 7997655000 7602604000 7676501000 1514809000 1464577000 1488061000 1491549000 9814733000 9255018000 9501304000 7594328000 9096248000 10064350000 Ornithine_RT2 0.985 0.97 1 1 0.99 KEGG:C00077 C 5H 12N 2O 2 132.1 1.94 RP_Pos 249176100 1134478000 1027500000 172116600 905887300 946245100 1057535000 1058878000 247716700 1600596000 34886110 35879180 235844800 1061577000 1129291000 201831000 875641900 176446700 173807500 175422100 168662100 287393600 289516100 293348200 217956300 1394617000 351783200 Ornithine_RT1 0.994 0.97 1 1 0.98 KEGG:C00077 C 5H 12N 2O 2 132.1 1.68 RP_Pos 2193940000 1348874000 1405340000 2164210000 1313956000 1345718000 1164054000 1137974000 2031044000 1374988000 2416195000 2458401000 2601919000 1618942000 1592166000 2217416000 1559227000 743484800 533087000 601298200 695326600 2632620000 2498994000 2544545000 2416434000 1625825000 3091841000 O-Acetylserine_RT1 0.992 0.99 0.98 1 0.98 KEGG:C00979 C 5H 9NO 4 147.1 1.69 RP_Pos 2335370000 1487849000 1542848000 2217713000 1364914000 1401060000 1176373000 1147033000 2045568000 1303916000 2345593000 2372254000 2592258000 1665378000 1648217000 2367409000 1629242000 879965500 533087000 666052200 832335800 2769929000 2629743000 2609552000 2484139000 1683978000 3171492000 Norleucine_RT2 0.978 0.99 0.99 1 0.99 KEGG:C01933 C 6H 13NO 2 131.1 2.39 RP_Pos 6293925000 6228303000 6476243000 4413499000 4649866000 5056642000 6053549000 6277114000 6565220000 7015041000 8009026000 7781541000 6819861000 6218244000 6345982000 5894614000 6549712000 5037181000 5103730000 4775648000 5186032000 7285257000 6655609000 7259211000 6770322000 7338838000 8072148000 N-Methylthreonine_RT2 0.961 0.97 1 1 0.99 CASNO:2812-28-4 C 5H 11NO 3 133.1 1.78 RP_Pos 246050700 1133983000 1023574000 171651900 903920100 945648900 1057004000 1056217000 245376800 1567693000 0 0 234387300 1059904000 1127581000 200294500 873730800 176446700 173807500 175422100 168662100 278815100 285689600 286015400 196866700 1364347000 320309900 N-Methylthreonine_RT1 0.978 0.97 1 1 0.98 CASNO:2812-28-4 C 5H 11NO 3 133.1 1.68 RP_Pos 1840414000 880263100 908433100 1700750000 876105400 894334400 928461500 849909700 1775603000 973392300 2116702000 2023485000 2074688000 1088951000 1060906000 1713228000 1020710000 249627900 254280200 257421900 237638800 2065664000 1951639000 2005872000 2106718000 1110915000 2510699000 Niacinamide_RT3 0.975 0.99 0.91 1 1 KEGG:C00153 C 6H 6N 2O 122 2.31 RP_Pos 2165290000 2012429000 86707180000 1376892000 1410608000 1615572000 1772330000 2073003000 99352770000 64190290000 79453340000 92711480000 1933964000 1856337000 93995970000 1887784000 57875920000 95337820000 85982320000 92476640000 103311500000 2333858000 2208334000 98500560000 2013737000 2551152000 90532850000 Niacinamide_RT2 0.994 0.99 1 1 1 KEGG:C00153 C 6H 6N 2O 122 1.86 RP_Pos 84254920000 87376530000 16641090000 42694420000 50153050000 89767730000 31163530000 106168600000 17998000000 16023480000 17324010000 18138450000 66763950000 71593670000 17042300000 53739690000 14518400000 16398660000 15613170000 17860750000 13714000000 83400070000 102985600000 17549460000 31151620000 58044050000 16377400000 Lys 0.982 0.99 1 1 0.83 KEGG:C00047 C 6H 14N 2O 2 146.1 1.35 RP_Pos 157876500 223673300 171188600 235020200 163700600 158337600 152879400 156203700 242746900 9161488 17666440 12495680 212236200 219687600 222213400 159102600 162431600 287275600 279830200 290046200 292761900 260486800 247293800 263609100 318296900 205204200 342712700 L-Glu_RT1 0.993 0.99 0.98 1 0.98 KEGG:C00025 C 5H 9NO 4 147.1 1.68 RP_Pos 2335370000 1487849000 1542848000 2218633000 1365342000 1401586000 1189478000 1165825000 2057407000 1308508000 2355524000 2388940000 2592258000 1665378000 1648217000 2368974000 1629854000 879965500 533087000 666052200 832335800 2803894000 2655164000 2635316000 2488097000 1697258000 3172467000 Leu_RT2 0.985 0.99 0.99 1 0.99 KEGG:C00123 C 6H 13NO 2 131.1 2.39 RP_Pos 6300950000 6232612000 6488514000 4419638000 4653267000 5061663000 6061238000 6285059000 6575305000 7027113000 8019902000 7792604000 6829497000 6218244000 6357614000 5898459000 6561516000 5045938000 5110436000 4784875000 5197820000 7296977000 6662029000 7270027000 6778102000 7353243000 8084175000 L-5-Oxoproline_RT1 0.979 0.99 0.98 1 0.87 KEGG:C01879 C 5H 7NO 3 129 1.69 RP_Pos 494955100 590107600 634415600 503064800 481201800 500445800 228305200 297122600 269967600 330524100 228891500 348771100 653640700 638816400 637187000 611813700 558537300 606992200 268863000 408629800 577082800 659430500 659410200 562705700 346606600 539136800 594529900 Indole-7-carboxaldehyde 0.964 0.99 0.99 1 0.76 CASNO:1074-88-0 C 9H 7NO 145.1 7.71 RP_Pos 30993730 31498890 46595560 13311220 12220050 19868990 15801870 31982920 42458250 35564820 47132950 43999180 27847890 27168360 36555080 24657590 40145620 0 0 0 0 60175720 52083260 66715440 49999210 84984160 114859900 Ile_RT2 0.989 0.99 0.99 1 0.99 KEGG:C00407 C 6H 13NO 2 131.1 2.39 RP_Pos 6301919000 6233269000 6492904000 4420036000 4653778000 5064276000 6061238000 6286535000 6577341000 7029583000 8022492000 7794145000 6830022000 6218244000 6359821000 5898861000 6567008000 5045938000 5110436000 4784875000 5197820000 7302860000 6663389000 7276288000 6796583000 7376839000 8114820000 Ile_RT1 0.986 0.98 0.99 1 0.96 KEGG:C00407 C 6H 13NO 2 131.1 1.77 RP_Pos 1211492000 1191133000 969392800 954566000 920459100 561596000 1185660000 1189160000 1201085000 1734201000 1223859000 1179278000 636022600 1175098000 1178255000 1058699000 553656400 558906600 545697300 939625400 908367300 1405426000 1361145000 1367412000 1102042000 1378855000 1594275000 His 0.829 0.99 0.69 1 0.75 KEGG:C00135 C 6H 9N 3O 2 155.1 1.35 RP_Pos 98998220 98774890 107025600 97572390 93099820 99790840 0 0 432183 111348500 117691300 118633200 102889300 105270000 112010600 100369600 111165000 108208100 104388600 110089600 105677200 121644000 112714100 117669100 129343000 142491100 160019600 D-Ornithine_RT2 0.962 0.97 1 1 0.99 KEGG:C00515 C 5H 12N 2O 2 132.1 1.79 RP_Pos 3125358 887419000 797119800 464555 743564800 770687000 844800200 815071600 2339926 937895900 3038067 4456716 1457860 832010500 890049700 1536468 682031000 0 0 0 0 8578392 3826232 7333167 21089450 1136790000 31473170 D-Ornithine_RT1 0.986 0.97 1 1 0.98 KEGG:C00515 C 5H 12N 2O 2 132.1 1.69 RP_Pos 1840414000 897740400 908433100 1714651000 883710600 900613300 948067100 849909700 1775603000 973392300 2116702000 2023485000 2093138000 1123545000 1097466000 1755597000 1070705000 272972600 264224600 257421900 255253600 2110497000 1970332000 2046844000 2137535000 1144842000 2576962000 D-Gln_RT1 0.986 0.99 0.98 1 0.87 KEGG:C00064 C 5H 10N 2O 3 146.1 1.69 RP_Pos 494955100 607584300 634415600 516967000 488807000 506724600 247912600 297122600 269967600 330524100 228891500 348771100 672095100 673409900 673747100 654179200 608532300 630337200 278807200 408629800 594697100 704260800 678102000 603675700 377419400 573063200 660794500 D-Alloisoleucine_RT2 0.961 0.99 0.99 1 0.99 KEGG:C06418 C 6H 13NO 2 131.1 2.39 RP_Pos 6286246000 6220798000 6464734000 4406623000 4642306000 5049507000 6047836000 6268711000 6554805000 7003651000 7996637000 7768872000 6819861000 6218244000 6345982000 5888882000 6538245000 5037181000 5103730000 4775648000 5186032000 7271735000 6643563000 7244592000 6759463000 7325072000 8053734000 D-Alloisoleucine_RT1 0.961 0.98 0.99 1 0.96 KEGG:C06418 C 6H 13NO 2 131.1 1.77 RP_Pos 809543700 793212000 733600200 613919900 578924400 175558500 848265200 769827700 762651500 1218846000 646655200 619027400 234387300 779883600 748900300 708542100 193611900 176446700 173807500 556597900 531632700 901094000 893918200 868480000 712860300 879515400 971890800 D-2-Aminobutyrate_RT1 0.985 0.95 0.99 1 0.91 KEGG:C02261 C 4H 9NO 2 103.1 1.64 RP_Pos 87969600 84652070 92552310 188615600 143907000 146939700 266867300 77082660 83672660 470741900 481746300 484445100 85259770 84918870 100433500 92435520 98190230 187401400 180841300 144778700 190689500 101424400 98300480 102158700 230841900 121894500 145067600 Arginine_RT2 0.897 1 0.99 1 0.91 KEGG:C00062 C 6H 14N 4O 2 174.1 1.65 RP_Pos 647715400 651495500 646778700 685922600 695768000 669802600 643280200 651335300 652606600 299042400 327289900 319759700 125525800 125212200 124670900 328526300 318740300 133473700 124113400 125090700 121376600 606370000 576574800 583885700 685820200 771108500 812089800 Agmatine 0.963 0.98 1 1 0.91 KEGG:C00179 C 5H 14N 4 130.1 1.51 RP_Pos 0 0 0 0 0 0 0 0 0 1677088000 1687880000 1674185000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5-Oxoprolinate_RT3 0.962 0.97 0.99 1 0.9 KEGG:C02237 C 5H 7NO 3 129 2.31 RP_Pos 159161000 168284300 192679600 184802700 179646700 174316200 78797510 72536980 70450050 92529040 94862620 96831410 149226300 169821900 168411100 140111200 0 155039100 243134200 191671900 176382400 130260200 133360300 188952200 141137400 143827400 209756900 5-Oxoprolinate_RT1 0.986 0.99 0.98 1 0.89 KEGG:C02237 C 5H 7NO 3 129 1.67 RP_Pos 494955100 590107600 634415600 514711700 492195600 514181900 228305200 297122600 269967600 450101800 351764700 477886900 653640700 638816400 637187000 611813700 558949600 606992200 268863000 408629800 577082800 659430500 659410200 562705700 346606600 539136800 594529900 4-Methyl-5-thiazoleethanol 0.882 0.99 0.93 1 0.83 KEGG:C04294 C 6H 9NOS 143 2.45 RP_Pos 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58802760 64098390 60662970 65275860 0 0 0 0 0 0 2-Aminoisobutyrate_RT1 0.975 0.95 0.99 1 0.91 KEGG:C03665 C 4H 9NO 2 103.1 1.64 RP_Pos 11005710 10502360 11333160 115462500 72089180 70321920 192424200 393288 5291786 392669000 396736500 398351500 10224930 8852702 13053200 19388370 22543240 103765600 100023700 59483030 105602000 12987510 12152460 12312390 135985800 17398830 23802850 1-Amino-1-cyclobutanecarboxylic acid_RT2 0.961 0.97 1 1 0.99 CASNO:22264-50-2 C 5H 9NO 2 115.1 1.78 RP_Pos 0 886922200 793194600 0 741596600 770089800 844267900 812412700 21556110 936408000 0 0 0 830336800 888341200 0 680119700 0 0 0 0 0 0 0 0 1149489000 0 1-Amino-1-cyclobutanecarboxylic acid_RT1 0.986 0.97 1 1 0.98 CASNO:22264-50-2 C 5H 9NO 2 115.1 1.68 RP_Pos 1902286000 944155000 972102200 1757518000 929630500 949377500 987446400 900935700 1806833000 1035664000 2148933000 2086690000 2672549000 1733843000 2015706000 1772428000 1078584000 250558200 254598700 259691300 238533400 2132570000 2012764000 2072306000 2195091000 1159982000 2611506000 Val_RT1 0.989 0.99 1 0.99 0.97 KEGG:C00183 C 5H 11NO 2 117.1 1.68 RP_Pos 1205270000 1168144000 1171836000 1279259000 689672800 1210402000 1337836000 177193300 192658900 1281488000 1348865000 180902000 1248769000 527883400 1193306000 1262021000 1117981000 3006477000 2880791000 2929542000 3038147000 1331333000 1244966000 1268506000 1271308000 1377367000 1466360000 Tyr_RT2 0.964 1 0.92 0.99 0.9 KEGG:C00082 C 9H 11NO 3 181.1 1.74 RP_Pos 104441300 0 206223800 111316900 0 0 50131960 0 0 0 120180200 0 12640500 9991089 11368350 0 159243100 13058240 173734200 96355540 11004870 0 0 0 0 0 0 Trp_RT2 0.987 1 1 0.99 0.98 KEGG:C00078 C 11H 12N 2O 2 204.1 7.72 RP_Pos 1642057000 1633494000 1674314000 1176056000 1261858000 1318366000 1440654000 1634004000 1692185000 1652206000 1838402000 1770273000 1563368000 1554857000 1579226000 1413896000 1464529000 293592400 283427000 293413200 301468100 2118744000 1072293000 2074214000 1792125000 2508935000 2978660000 Trp_RT1 0.961 1 0.99 0.99 0.98 KEGG:C00078 C 11H 12N 2O 2 204.1 7.71 RP_Pos 1685891000 1680834000 1722372000 1378913000 1454507000 1403258000 1714805000 1703220000 1704743000 1732138000 1883139000 1842569000 1686369000 1677641000 1630727000 1567958000 1527150000 567670100 541449200 555993200 564288300 2133516000 1985578000 2049489000 1967016000 2558164000 2790865000 "N-Nitroso-N-methyl-3-aminopropionic acid, methyl ester_RT1" 0.981 0.99 0.98 0.99 0.98 CASNO:383417-47-8 C 5H 10N 2O 3 146.1 1.67 RP_Pos 2088464000 1227034000 1349431000 2073681000 1233561000 1237985000 1069434000 1031705000 1969394000 1264970000 2287724000 2334688000 2330012000 1388996000 1355597000 2094605000 1412552000 715664700 518756900 596524200 676562600 2468582000 2362725000 2375940000 2297692000 1473911000 2868702000 N-Methylaspartic acid_RT1 0.974 0.99 0.98 0.99 0.87 KEGG:C12269 C 5H 9NO 4 147.1 1.69 RP_Pos 531380600 524412600 501714500 384576600 372428600 424691600 224609900 274814200 217170800 326647300 357362700 343780800 543343000 534472400 551333100 503919400 569965900 425982400 273250300 334607900 409686400 562179600 560972300 490075300 259083500 462091700 550286900 Niacinamide_RT1 0.892 0.98 0.99 0.99 0.8 KEGG:C00153 C 6H 6N 2O 122 1.35 RP_Pos 499019200 474935700 0 73013040 129254100 534095800 0 0 28463390 0 0 0 256591700 363421400 666849800 186344700 0 0 0 0 772449000 0 0 38389150 38789750 266162600 65920470 Met_RT3 0.993 1 1 0.99 0.99 KEGG:C00073 C 5H 11NO 2S 149.1 2.4 RP_Pos 6520079000 6350052000 6621338000 4594902000 4773425000 5195356000 6220252000 6383116000 6708712000 7162968000 8133730000 7927871000 7207335000 6550330000 6416845000 6070575000 6752935000 5094850000 5139979000 4812092000 5223795000 7440956000 6793599000 7389161000 6979363000 7782686000 8485018000 Met_RT2 0.856 1 0.82 0.99 0.8 KEGG:C00073 C 5H 11NO 2S 149.1 1.94 RP_Pos 0 0 35285320 0 0 26048370 0 29617670 0 0 38965450 34682400 0 0 33724060 0 0 0 0 0 30335240 0 0 0 100857600 0 0 Lauramidopropylbetaine 0.886 1 0.95 0.99 0.75 PUBCHEM:20281 C 19H 38N 2O 3 342.3 16.92 RP_Pos 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 70158500 0 0 0 0 0 GABA_RT1 0.979 0.95 0.99 0.99 0.91 KEGG:C00334 C 4H 9NO 2 103.1 1.64 RP_Pos 658721400 661998600 658111200 801384600 767857500 740125900 835705600 651728800 657898800 691711200 724026700 718111100 135751000 134064700 137724000 347914400 341283600 237239500 224137400 184573600 226978500 619356500 588727900 596198200 821805700 788507400 835892900 Cadaverine_RT1 0.888 0.95 0.98 0.99 0.49 KEGG:C01672 C 5H 14N 2 102.1 1.52 RP_Pos 0 0 0 0 0 0 0 0 0 44274430 44770500 41745600 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 b-Guanidinopropionate 0.822 0.99 0.38 0.99 0.89 KEGG:C03065 C 4H 9N 3O 2 131.1 1.24 RP_Pos 113225300 119987700 133873500 159286100 174233900 193492000 65703470 125750400 123930400 149948300 157887300 161941500 159556800 165178900 173046900 140026900 164540300 127517500 124263100 123008000 116926500 108797100 115461000 112478200 58569120 108433800 145309000 5-Aminopentanoate_RT1 0.98 0.99 1 0.99 0.97 KEGG:C00431 C 5H 11NO 2 117.1 1.67 RP_Pos 1024940000 1002639000 1000345000 1067381000 496234900 1015776000 1126225000 0 0 1101875000 1161085000 0 1069528000 350792800 1018091000 1085580000 950030200 2725946000 2684006000 2737536000 2758857000 1149830000 1068666000 1089841000 1112031000 1213252000 1293652000 5-Amino-1-pentanol_RT3 0.889 0.94 1 0.99 0.99 CASNO:2508-29-4 C 5H 13NO 103.1 2.39 RP_Pos 1885973000 1895444000 2022698000 1184409000 1270488000 1433563000 1561539000 1936535000 2059735000 2099127000 2932509000 2903413000 1785291000 1807329000 1961388000 1646477000 1802299000 1439541000 1436352000 1456838000 1632709000 2190786000 2043368000 2268444000 1811763000 2111368000 2524176000 5-Amino-1-pentanol_RT2 0.881 0.94 0.96 0.99 0.96 CASNO:2508-29-4 C 5H 13NO 103.1 1.77 RP_Pos 246050700 247060400 230379500 171651900 162322800 175558500 212736400 243805800 245376800 631286100 0 0 234387300 229566500 239241000 200294500 193611900 176446700 173807500 175422100 168662100 278815100 285689600 286015400 196866700 257827000 320309900 "1,2-Diamino-2-methylpropane_RT2" 0.883 0.93 0.97 0.99 0.94 CASNO:811-93-8 C 4H 12N 2 88.1 1.74 RP_Pos 398824100 397426200 231867600 340182200 339566500 385441500 336863800 416670700 436092700 513863600 574164100 555795500 400176900 393541700 427647000 348621100 358133300 382460200 371889200 383028400 376735400 495752400 463401500 491599300 368092600 469071300 590912900 p-Octopamine 0.972 0.99 0.99 0.98 0.99 KEGG:C04227 C 8H 11NO 2 153.1 2.26 RP_Pos 2082836000 2020164000 2198695000 1265860000 1363571000 1532061000 1641243000 2111289000 2233651000 2219511000 3060660000 3086272000 1833427000 1855827000 1991774000 1734616000 1912384000 1458899000 1436352000 1456838000 1655275000 2318697000 2158340000 2459005000 1923672000 2307856000 2654791000 PHENETHYLAMINE 0.939 0.96 0.93 0.98 0.94 KEGG:C05332 C 8H 11N 121.1 2.79 RP_Pos 0 0 0 0 0 0 0 0 0 0 0 0 371295200 372525100 372579100 0 0 0 0 0 0 0 0 0 0 0 0 Norphenylephrine 0.957 0.99 0.99 0.98 0.9 PUBCHEM:4538 C 8H 11NO 2 153.1 2.2 RP_Pos 196858100 124718000 175996600 81451420 93083360 98496670 79705590 174752000 173917000 120383100 128149700 182857000 48134290 48498530 30387640 88141010 110084200 19358910 0 0 22564640 127907600 114970600 190556800 111910100 196485800 130617100 L-3-Aminobutyric acid_RT1 0.952 0.95 0.99 0.98 0.91 CASNO:3775-72-2 C 4H 9NO 2 103.1 1.65 RP_Pos 0 0 0 70479760 66759040 61345160 0 0 0 387624600 390987700 390106900 0 0 0 11272780 10850290 103309700 100023700 59483030 105201300 0 0 0 0 0 0 2-Phenylacetamide_RT1 0.891 0.99 0.99 0.98 0.9 KEGG:C02505 C 8H 9NO 135.1 2.4 RP_Pos 94812540 93244470 103738900 81451420 93083360 98496670 79705590 97124330 100810900 107207200 113422900 108952000 14496800 15033630 0 88141010 96230050 19358910 0 0 22564640 112329100 103791300 115782100 101582200 183280700 130617100 Streptomycin (drug) 0.956 1 0.88 0.97 0.95 KEGG:C00413 C 21H 39N 7O 12 581.3 1.22 RP_Pos 1406232000 1434284000 1746860000 1411085000 1573878000 1975041000 1253330000 1532276000 1761544000 1768990000 1535476000 1838378000 1537261000 1540414000 1914031000 1463391000 1494942000 1619614000 1492784000 1371045000 1489954000 1623820000 1487045000 1529617000 1045726000 1354838000 1644446000 Phenprobamate 0.889 1 1 0.97 0.93 CASNO:673-31-4 C 10H 13NO 2 179.1 9.95 RP_Pos 48035140 47949250 51354610 33762400 34168030 44977630 25489740 48356400 53765660 50433840 58096520 62108620 46449520 46168040 55094460 39052990 44706100 51700450 53699050 52899910 58558770 51334930 49521650 60492700 21331390 37448160 60315630 Met_RT1 0.951 0.98 0.85 0.97 0.99 KEGG:C00073 C 5H 11NO 2S 149.1 1.88 RP_Pos 1211492000 2078057000 1762589000 954566000 1662057000 1331687000 2029929000 2001569000 1201085000 2702018000 1255707000 1210702000 636022600 2005436000 2066599000 1058699000 1233775000 558906600 545697300 939625400 908367300 1405426000 1361145000 1367412000 1102042000 2485378000 1594275000 Maltol 0.887 0.98 0.99 0.97 0.97 KEGG:C11918 C 6H 6O 3 126 7.71 RP_Pos 201825300 217748700 261567900 178151600 188684300 226571100 152365000 260731200 256071000 227970500 269872700 313981700 220260000 229728400 271151100 187475100 195886500 305444900 289164100 293761400 299060200 256612000 274221100 287095200 124282200 205307400 278151600 Indolelactic acid_RT1 0.974 1 1 0.97 0.98 KEGG:C02043 C 11H 11NO 3 205.1 7.71 RP_Pos 1638222000 1628512000 1664237000 1175606000 1261858000 1317403000 1440654000 1626297000 1681587000 1646665000 1826492000 1759646000 1559781000 1550411000 1570505000 1409927000 1453435000 293592400 283427000 293413200 301468100 2100681000 1059464000 2055316000 1776149000 2481326000 2937240000 Hydroxyphenyllactic acid_RT2 0.986 1 1 0.97 1 KEGG:C03672 C 9H 10O 4 182.1 2.32 RP_Pos 223206200 143677800 84745340000 94560010 107868400 115063100 101454300 217895500 97346070000 62029700000 76558450000 89878970000 49832660 33464900 92039850000 101942500 55954030000 93821510000 84499680000 90963880000 101604100000 152434600 134624100 96243570000 123028000 147511600 87719890000 5-Amino-1-pentanol_RT1 0.882 0.96 0.99 0.97 0.92 CASNO:2508-29-4 C 5H 13NO 103.1 1.6 RP_Pos 158657800 127842500 172302600 165174900 163434800 148057100 165368000 172953900 144062600 162474000 161161100 175115800 175591700 162129400 162550000 182942200 155547500 175754500 155824800 163051300 162970700 157879600 169991300 148936200 151964000 175391700 159255000 Phenylethanolamine_RT3 0.951 0.98 1 0.96 0.98 KEGG:C02735 C 8H 11NO 137.1 2.85 RP_Pos 3461199000 3386364000 3418063000 2859350000 2953195000 3157296000 3040223000 3421307000 3571116000 3647998000 3941497000 3791755000 3249132000 3273949000 3297571000 2983701000 3093403000 611304700 591797200 604537900 607763100 3999186000 3842736000 3941176000 2889705000 3595122000 4154409000 N-Tris(hydroxymethyl)methylglycine_RT2 0.97 1 0.99 0.96 0.99 CASNO:5704-04-1 C 6H 13NO 5 179.1 1.77 RP_Pos 706905600 1598994000 1478505000 623466500 1339103000 1401269000 1518709000 1524868000 711815400 2044176000 511357900 478997400 694405000 1532959000 1600421000 454758300 1296393000 664843700 627230500 631178000 645670400 779354600 755384600 763455800 691683900 1934661000 936315500 Isonicotinamide_RT3 0.954 0.99 0.91 0.96 1 KEGG:C02421 C 6H 6N 2O 122 2.26 RP_Pos 61223030 0 84551100000 0 0 50382810 36199290 39342930 97161770000 61954010000 76407300000 89673160000 0 0 92008930000 46890400 55884770000 93853040000 84525670000 90995250000 101656300000 0 0 96116430000 8769341 27435060 87637290000 Isonicotinamide_RT2 0.975 0.99 1 0.96 1 KEGG:C02421 C 6H 6N 2O 122 1.86 RP_Pos 84254920000 87341620000 16571550000 42694420000 50130260000 89741710000 31163530000 100522200000 16942080000 15996370000 17228640000 18030120000 66743140000 71593670000 16972730000 53723530000 14487030000 16373010000 15530720000 16795540000 13645660000 83368580000 97524520000 17521120000 31021170000 58044050000 16377400000 Creatine 0.813 0.99 0.38 0.96 0.85 KEGG:C00300 C 4H 9N 3O 2 131.1 1.24 RP_Pos 80627320 82292720 95327250 109697700 116437900 125182000 46605580 87877690 90032160 102139400 105316200 109089700 110336200 110593100 117803600 99266850 113864100 91224230 89828070 91718850 85970520 79430310 82851910 82659470 43208300 80928070 102042800 Phosphate 0.877 0.95 1 0.95 0.99 KEGG:C00009 H 3O 4P 98 1.91 RP_Pos 2164016000 2153761000 2134744000 2376201000 2366733000 2295060000 2150656000 2112593000 2061042000 2327757000 2339990000 2234794000 2296921000 2306802000 2224619000 2318956000 2380980000 2187892000 2144097000 2128457000 2123723000 2253362000 2185611000 2163474000 2282661000 2502047000 2394276000 Norquetiapine 0.847 0.58 0.75 0.95 0.54 CASNO:5747-48-8 C 17H 17N 3S 295.1 1.66 RP_Pos 11403380 9378227 10408700 23614670 21586480 24431840 10857100 9972830 7904030 123853900 130900800 129729600 13013730 12482650 12767780 10984070 12981510 36085170 34867010 36623050 37649150 15267240 12700570 13133170 13325630 19971220 18873390 N-Carboxyethyl-g-aminobutyric acid_RT1 0.883 1 1 0.95 0.91 HMDB:HMDB02201 C 7H 13NO 4 175.1 1.22 RP_Pos 233117400 241773400 265472100 250179400 286625900 334981300 153677800 256967300 270280200 268536700 273587700 288603400 259517400 263168400 295788700 236319700 253070300 241456100 252635000 128084700 249870800 242364000 248987900 261556400 131861800 214169700 276070500 Benzocaine_RT1 (drug) 0.965 1 0.99 0.95 0.98 KEGG:C07527 C 9H 11NO 2 165.1 2.85 RP_Pos 8180894000 7996567000 8057130000 7200802000 7655391000 7461442000 7883429000 8093926000 8329245000 8754593000 9306190000 8888778000 7894828000 7862009000 7739007000 7373406000 7432840000 1489670000 1439225000 1461625000 1467120000 9497799000 8960249000 9193602000 7377082000 8810715000 9736959000 Crotonate_RT2 0.857 0.94 0.93 0.94 0.89 KEGG:C01771 C 4H 6O 2 86 1.64 RP_Pos 0 0 0 11647040 10994120 13735830 0 0 0 119577100 122873600 129115100 0 0 0 0 412222 0 0 0 0 0 0 0 0 0 0 Ciprofloxacin (drug) 0.874 1 0.97 0.94 0.96 KEGG:C05349 C 17H 18FN 3O 3 331.1 9.06 RP_Pos 247031100 246139300 251814700 218636000 231842200 252449800 205532500 252373800 270041100 258980000 260819400 277686000 245112900 243379400 258996500 216133200 213882600 256959400 257420200 261861000 267243700 265806300 272077900 276822600 153709500 223897400 278020300 3-Aminoisobutyric acid_RT1 0.964 0.95 0.99 0.94 0.92 KEGG:C05145 C 4H 9NO 2 103.1 1.64 RP_Pos 322206200 309004300 340917300 410585200 368394200 358027200 511199600 309319300 316356300 730010200 772552500 751387600 320033600 326295300 335700000 322793300 333907600 419293900 418406300 390467700 428894900 380568500 343295700 357910000 449916000 366021900 403376900 2-Phenylmalonaldehyde 0.968 1 0.99 0.94 0.98 CASNO:26591-66-2 C 9H 8O 2 148.1 2.85 RP_Pos 5225573000 5099999000 5135872000 4760383000 4957001000 4752153000 5285886000 5164042000 5286037000 5653476000 5952471000 5663540000 5142271000 5094827000 4943240000 4835364000 4807023000 928645000 898132700 909958500 908211700 6106473000 5686408000 5845259000 4912411000 5764191000 6208653000 Dopamine 0.966 0.99 0.99 0.93 0.99 KEGG:C03758 C 8H 11NO 2 153.1 2.34 RP_Pos 2082836000 2020164000 2198695000 1265860000 1363571000 1532061000 1650009000 2124115000 2248290000 2219511000 3060660000 3086659000 2095001000 2109042000 1992763000 1735561000 1912384000 1494263000 1471308000 1492141000 1698477000 2318697000 2158340000 2459005000 1923672000 2307856000 2655164000 Tryptophol 0.871 0.99 1 0.92 0.96 KEGG:C00955 C 10H 11NO 161.1 7.67 RP_Pos 0 0 5333123 0 0 0 0 0 4772964 1216233 5839518 4624119 472983 0 1846253 0 4481535 542904100 561777300 547963200 574965300 10033700 5072646 12388580 7520091 18568380 27772620 Tropate 0.926 1 0.87 0.92 0.94 KEGG:C01456 C 9H 10O 3 166.1 2.85 RP_Pos 286520200 277512200 288522900 232078500 152832400 252445300 239375000 281728000 304920200 319049200 345124100 331739200 274360800 283302500 287245300 249948200 275128800 25139450 25352390 26436420 24426770 356589000 330658400 348564400 234402200 317260000 368935800 3-Pyridinol_RT1 0.828 0.95 0.92 0.53 PUBCHEM:7971 C 5H 5NO 95 1.87 RP_Pos 19797150 50699790 19119160 48842190 50189240 41862090 21443180 20665780 19175460 49520240 43473980 21017580 43124030 21181020 49763880 18513400 55785580 17818250 20392440 19657190 32858610 47928830 44500370 24991780 16115380 51244270 21235510 Cadaverine_RT2 0.919 0.94 0.96 0.9 0.96 KEGG:C01672 C 5H 14N 2 102.1 2.09 RP_Pos 246050700 247060400 230379500 171651900 162322800 175558500 212736400 243805800 245376800 662698200 31848040 31422450 234387300 229566500 239241000 200294500 193611900 176446700 173807500 175422100 168662100 278815100 285689600 286015400 196866700 257827000 320309900 Methyl 2-hydroxy-4-methoxybenzoate_RT2 0.952 1 1 0.89 1 CASNO:5446-02-6 C 9H 10O 4 182.1 2.38 RP_Pos 155021000 104704200 84645840000 101335200 119576400 158308700 111041800 106143000 97229000000 62068260000 76531390000 89776600000 44832530 0 92008530000 149238100 55985980000 93849740000 84524920000 90994250000 101666600000 123335800 144677600 96222440000 113242500 120534100 87765940000 Indole-3-carbinol_RT1 0.926 0.98 0.89 0.98 HMDB:HMDB05785 C 9H 9NO 147.1 2.85 RP_Pos 3476342000 3399567000 3434970000 2868381000 2964422000 3168840000 3047783000 3436200000 3588788000 3671271000 3965301000 3812670000 3259981000 3286251000 3313068000 2996432000 3113131000 611304700 591797200 604537900 607763100 4025195000 3863380000 3963760000 2899138000 3617597000 4183080000 GABA_RT2 0.928 0.94 0.93 0.88 0.89 KEGG:C00334 C 4H 9NO 2 103.1 1.68 RP_Pos 174526500 291903600 244514000 297289700 272951000 298675600 173332200 234849400 176096800 343488700 251344600 381523300 326620800 335679400 349564000 311155300 232342100 213304300 14330910 83569100 187308000 380496700 352280300 368878300 294192600 346947000 424261000 Syringaldehyde_RT2 0.948 1 1 0.87 1 PUBCHEM:8655 C 9H 10O 4 182.1 2.28 RP_Pos 162111600 108818100 84653280000 89848190 102514200 162785100 123181000 139996800 97265950000 62076570000 76540130000 89786460000 21529950 0 92033380000 130365000 55994960000 93862110000 84540890000 91006240000 101695000000 130094200 116337200 96230470000 110606900 155859000 87776540000 2-Pyrrolidinone 0.807 0.93 0.87 0.76 KEGG:C11118 C 4H 7NO 85.1 1.64 RP_Pos 0 0 0 2523896 3009063 3870292 0 0 0 54921970 60886050 59698290 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 M-Tyrosine_RT3 0.943 1 1 0.86 0.95 CASNO:775-06-4 C 9H 11NO 3 181.1 2.29 RP_Pos 766588800 696506300 770553300 617399700 679436000 685912000 609789700 737233800 774405600 757073400 797948200 823257900 175504600 153344800 156876000 618116000 679725500 151175200 134963900 130668200 173149200 792750500 717005000 853401300 736681900 890767300 900872400 o-Coumarate_RT3 0.946 1 1 0.85 1 KEGG:C01772 C 9H 8O 3 164 2.35 RP_Pos 680428900 611414800 85218220000 543221300 594419000 597169100 535790900 649992200 97801810000 62554550000 77106780000 90386250000 423112000 391524700 92150670000 536120400 56428090000 93879420000 84556480000 91019230000 101687800000 699817800 626631700 96766160000 664439400 744854200 88357280000 M-Tyrosine_RT2 0.899 1 0.92 0.85 0.78 CASNO:775-06-4 C 9H 11NO 3 181.1 1.72 RP_Pos 0 0 206223800 111316900 0 0 0 0 0 0 0 0 12640500 9991089 11368350 0 92500090 13058240 11947830 12423640 11004870 0 0 0 0 0 0 Gallacetophenone-4'-methyl ether_RT2 0.945 1 1 0.85 0.93 CASNO:708-53-2 C 9H 10O 4 182.1 2.24 RP_Pos 354169800 179273500 230227300 185533800 128073400 141447900 195326000 211149300 248562300 165159300 143896000 221060000 420357800 320654100 95216680 178481700 215553100 47502220 47424260 49854110 40750610 170552600 152488200 206550100 205919200 396327200 397689900 3-aminobenzoic acid_RT2 0.831 0.98 0.93 0.84 0.51 HMDB:HMDB01891 C 7H 7NO 2 137 7.22 RP_Pos 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10358920 44993040 60913990 2-Hydroxy-2-methylbutyric acid 0.923 0.95 0.99 0.84 0.88 HMDB:HMDB01987 C 5H 10O 3 118.1 1.67 RP_Pos 144660100 135462400 139429900 172140000 156762100 157249200 171616100 141089300 155484700 147033300 152604100 149079200 146787800 145134900 144543000 150338000 133734500 832078100 730202600 735665100 830586700 149433800 149269500 145931600 138972600 140469200 146578700 Indole-3-carbinol_RT2 0.842 0.98 1 0.83 0.55 HMDB:HMDB05785 C 9H 9NO 147.1 14.97 RP_Pos 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 71395850 81171990 78161860 83077550 0 0 0 0 0 0 Trigonelline_RT1 0.92 0.99 0.96 0.82 0.86 KEGG:C01004 C 7H 7NO 2 137 2.4 RP_Pos 68313800 4113763 23149980 2162807 2208695 54859110 16184320 20291000 29153210 71445020 8702860 25405050 5334775 29852710 43027600 49062390 66168320 117564000 120177900 118571000 121014900 6758424 4939800 116700000 8769341 7889785 109904100 o-Tyrosine_RT3 0.932 1 1 0.81 1 HMDB:HMDB06050 C 9H 11NO 3 181.1 2.26 RP_Pos 774269500 704005600 85317460000 624274800 686998900 693049200 635511600 772096300 97927530000 62659310000 77217770000 90493690000 175504600 153344800 92165850000 623858200 56518740000 93898800000 84556480000 91019230000 101723500000 806270500 729052200 96875650000 747544800 931974900 88457260000 "2,3-Dimethoxy-5-methylbenzoquinone_RT2" 0.935 1 1 0.81 1 CASNO:605-94-7 C 9H 10O 4 182.1 2.38 RP_Pos 881342400 712242300 85304530000 717411300 709412300 774293300 723070200 693649000 97896140000 62743850000 77204370000 90461110000 256153700 183707900 92192570000 758326300 56660160000 94081670000 84737710000 91203500000 101878700000 815569300 740677100 96908420000 828877600 1120606000 88800960000 "Carboline base + 4H, carboxylic acid" 0.825 1 0.97 0.8 0.96 INCHIKEY:FSNCEEGOMTYXKY-UHFFFAOYSA-N C 12H 12N 2O 2 216.1 9.11 RP_Pos 46742050 46277360 47657120 43300100 41951450 45880110 56799680 72830900 77772870 37915220 40172210 40849070 58860190 58572270 60270150 45020910 50745510 4811162 6447467 6469684 5082536 12810250 10209270 15111160 10147270 31688150 38973530 o-Tyrosine_RT2 0.878 1 0.92 0.78 0.9 HMDB:HMDB06050 C 9H 11NO 3 181.1 1.77 RP_Pos 104441300 0 0 111316900 0 0 50131960 0 0 0 120180200 0 12640500 9991089 11368350 0 159243100 13058240 173734200 96355540 11004870 0 0 0 0 0 0 Lyxoflavin 0.844 0.73 0.86 0.77 0.66 KEGG:C00255 C 17H 20N 4O 6 376.1 14.97 RP_Pos 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238467400 270756000 262833400 264427700 0 0 0 0 0 0 2-PHENOXYETHANOL_RT2 0.816 0.94 0.7 0.77 0.91 HMDB:HMDB41607 C 8H 10O 2 138.1 2.5 RP_Pos 0 0 0 0 0 0 0 0 0 0 0 0 261573600 283066200 35535940 0 0 0 0 0 0 0 0 0 0 0 0 2-Methylbenzyl alcohol 0.8 0.96 0.93 0.76 0.94 CASNO:89-95-2 C 8H 10O 122.1 2.8 RP_Pos 0 0 0 0 0 0 0 0 0 0 0 0 294303100 297690100 298816600 0 0 0 0 0 0 0 0 0 0 0 0 Tyrosol_RT2 0.743 0.94 0.7 0.75 0.91 KEGG:C06044 C 8H 10O 2 138.1 2.51 RP_Pos 0 0 0 0 0 0 0 0 0 0 0 0 261573600 253213700 0 0 0 0 0 0 0 0 0 0 0 0 0 Tyramine_RT2 0.847 0.99 0.7 0.75 0.99 KEGG:C00483 C 8H 11NO 137.1 2.41 RP_Pos 2010225000 1919836000 2056639000 1282192000 1298758000 1469306000 1657315000 1950834000 2106936000 2131563000 2935093000 2931241000 2152934000 2124371000 2025756000 1733055000 1900345000 1500936000 1491644000 1516680000 1675914000 2227406000 2072629000 2274720000 1919225000 2364032000 2796085000 Tyramine_RT1 0.883 0.98 0.93 0.75 0.91 KEGG:C00483 C 8H 11NO 137.1 1.68 RP_Pos 61871080 63891670 63669400 56771060 53524880 55043310 58986340 51024740 31229910 62272700 32231910 63206220 906906400 838858800 1127670000 59199870 57874710 930072 318024 2269399 894366 66903010 61122550 66433440 88372320 49066320 100807200 Tyrosol_RT1 0.793 0.96 0.93 0.74 0.91 KEGG:C06044 C 8H 10O 2 138.1 1.69 RP_Pos 0 0 0 0 0 0 0 0 0 0 0 0 685382100 678382000 979331200 0 0 0 0 0 0 0 0 0 0 0 0 Phenylethanolamine_RT1 0.884 0.98 0.93 0.73 0.98 KEGG:C02735 C 8H 11NO 137.1 1.68 RP_Pos 1796811000 839789600 916196100 1680893000 856841400 847924400 912431600 794664300 1745181000 925646100 2020465000 1962982000 2728138000 1732454000 1988566000 1691981000 981902300 246083100 250211300 254917500 237384800 2013361000 1895190000 1944670000 2107163000 1041994000 2454630000 o-phenetidine_RT2 0.83 0.99 0.7 0.72 0.91 PUBCHEM:7203 C 8H 11NO 137.1 2.44 RP_Pos 51381960 0 0 0 0 50382810 24950480 12825450 14640630 63166740 0 388920 261573600 283066200 36526350 40858540 57227160 119810300 117137500 121529400 149010500 0 0 88570770 8769341 0 82358160 DL-4-Hydroxyphenyllactic acid_RT2 0.899 1 1 0.72 1 PUBCHEM:22056978 C 9H 10O 4 182.1 2.31 RP_Pos 213364700 143677800 84729530000 94560010 107868400 115063100 101454300 205005600 97327050000 62029700000 76558450000 89863580000 49832660 33464900 92039850000 94966000 55954030000 93800710000 84477610000 90943310000 101604100000 152434600 134624100 96223290000 123028000 147511600 87702750000 p-Coumarate_RT3 0.9 1 1 0.71 1 KEGG:C00811 C 9H 8O 3 164 2.25 RP_Pos 680428900 611414800 85248350000 543221300 594419000 669945300 579589700 676445200 97881310000 62554550000 77106780000 90426750000 188485600 138311000 92222740000 536120400 56428090000 93950370000 84617410000 91077610000 101775800000 699817800 684282800 96766160000 664439400 772289600 88357280000 3-Pyridinol_RT2 0.777 0.95 0.94 0.69 0.48 PUBCHEM:7971 C 5H 5NO 95 2.37 RP_Pos 9841073 0 15727940 0 0 0 0 12890040 19044140 0 0 15458710 0 0 0 6976444 0 20829610 22077930 20445280 0 0 0 20217100 0 0 17205380 o-Coumarate_RT2 0.865 1 0.92 0.67 0.9 KEGG:C01772 C 9H 8O 3 164 1.76 RP_Pos 104441300 0 206223800 111316900 0 0 50131960 0 0 0 120180200 0 12640500 9991089 11368350 0 234267400 13058240 373850200 251161400 11004870 0 0 69586350 43446590 65691720 61246430 4-Hydroxypyridine_RT2 0.816 0.95 0.94 0.61 0.48 CHEBI:503881 C 5H 5NO 95 2.38 RP_Pos 35048780 19357110 33825850 464177 0 394557 1319592 13816110 23899740 7686276 5162019 17904650 3414286 0 4958531 11944870 7992660 24611450 27905150 26261850 3989538 897582 2020794 25638050 4765267 6082063 28173080 4-Hydroxy-L-isoleucine_RT1 0.831 0.97 1 0.6 0.77 CASNO:781658-23-9 C 6H 13NO 3 147.1 1.37 RP_Pos 19809350 89755510 26803830 86549190 18144070 20673770 15332610 20308960 103625500 0 0 0 78650660 85781090 92077350 19499470 25123670 157254100 152665100 158884800 162626800 108802100 103853300 115317300 156197800 29499120 150147600 3-(2-Hydroxyphenyl)propionate 0.803 1 0.87 0.6 0.94 KEGG:C01198 C 9H 10O 3 166.1 2.85 RP_Pos 271381600 264304100 271614700 223048400 141607400 240902200 231813100 266832100 287247800 295777000 321320900 310822000 263509000 270997500 271749500 237217600 255400000 25139450 25352390 26436420 24426770 330574200 310014200 325980900 224967800 294785000 340259900 2-Pyridylacetic acid_RT1 0.821 0.99 0.96 0.59 0.27 HMDB:HMDB60722 C 7H 7NO 2 137 2.17 RP_Pos 109136400 35587240 79679690 2162807 2208695 4476273 0 85028400 83215300 21454020 23429600 83851450 38972250 33464900 37879310 2172018 22795470 12287820 15919980 11898870 15207680 22337020 16119170 82686970 10327830 21095030 10709520 Dihydrocafeate_RT2 0.851 1 1 0.56 1 KEGG:C10447 C 9H 10O 4 182.1 2.34 RP_Pos 220455500 147791700 84736970000 96722820 110077000 119539300 101454300 212406400 97337100000 62038010000 76567200000 89873450000 316741400 286678800 92047330000 97137980 55963000000 93813070000 84493560000 90955290000 101619300000 159193100 139563700 96231320000 123028000 155401400 87713340000 Beta-Tyrosine_RT3 0.841 1 1 0.53 1 KEGG:C04368 C 9H 11NO 3 181.1 2.32 RP_Pos 767560800 697158200 85310340000 617798500 679940500 688528800 609789700 738706800 97892270000 62650370000 77207930000 90482560000 176034900 153344800 92150670000 618519300 56512790000 93898800000 84556480000 91019230000 101710400000 798626600 718376100 96867360000 755159000 914363100 88469500000 ANISYL ALCOHOL_RT2 0.753 0.94 0.7 0.53 0.91 HMDB:HMDB34241 C 8H 10O 2 138.1 2.46 RP_Pos 0 0 0 0 0 0 8766164 12825450 14640630 METABOLITES_END #END