#METABOLOMICS WORKBENCH tdhorvath_20250407_153755 DATATRACK_ID:5828 STUDY_ID:ST003873 ANALYSIS_ID:AN006364 PROJECT_ID:PR002424 VERSION 1 CREATED_ON April 16, 2025, 1:39 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 symbiosium (DSZM 14940); Escherichia coli Nissile (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_H_Pos)=21092212 SUBJECT_SAMPLE_FACTORS - Bacteroides fragilis_2 Sample source:Microbial Culture | Gram Stain:negative RAW_FILE_NAME(Raw_File_H_Pos)=21092213 SUBJECT_SAMPLE_FACTORS - Bacteroides fragilis_3 Sample source:Microbial Culture | Gram Stain:negative RAW_FILE_NAME(Raw_File_H_Pos)=21092219 SUBJECT_SAMPLE_FACTORS - Blautia producta_1 Sample source:Microbial Culture | Gram Stain:positive RAW_FILE_NAME(Raw_File_H_Pos)=21092203 SUBJECT_SAMPLE_FACTORS - Blautia producta_2 Sample source:Microbial Culture | Gram Stain:positive RAW_FILE_NAME(Raw_File_H_Pos)=21092204 SUBJECT_SAMPLE_FACTORS - Blautia producta_3 Sample source:Microbial Culture | Gram Stain:positive RAW_FILE_NAME(Raw_File_H_Pos)=21092214 SUBJECT_SAMPLE_FACTORS - Clostridium symbiosum_1 Sample source:Microbial Culture | Gram Stain:negative RAW_FILE_NAME(Raw_File_H_Pos)=21092201 SUBJECT_SAMPLE_FACTORS - Clostridium symbiosum_2 Sample source:Microbial Culture | Gram Stain:negative RAW_FILE_NAME(Raw_File_H_Pos)=21092218 SUBJECT_SAMPLE_FACTORS - Clostridium symbiosum_3 Sample source:Microbial Culture | Gram Stain:negative RAW_FILE_NAME(Raw_File_H_Pos)=21092226 SUBJECT_SAMPLE_FACTORS - Escherichia coli Nissle_1 Sample source:Microbial Culture | Gram Stain:negative RAW_FILE_NAME(Raw_File_H_Pos)=21092210 SUBJECT_SAMPLE_FACTORS - Escherichia coli Nissle_2 Sample source:Microbial Culture | Gram Stain:negative RAW_FILE_NAME(Raw_File_H_Pos)=21092215 SUBJECT_SAMPLE_FACTORS - Escherichia coli Nissle_3 Sample source:Microbial Culture | Gram Stain:negative RAW_FILE_NAME(Raw_File_H_Pos)=21092221 SUBJECT_SAMPLE_FACTORS - Enterococcus faecalis Symbioflor_1 Sample source:Microbial Culture | Gram Stain:positive RAW_FILE_NAME(Raw_File_H_Pos)=21092207 SUBJECT_SAMPLE_FACTORS - Enterococcus faecalis Symbioflor_2 Sample source:Microbial Culture | Gram Stain:positive RAW_FILE_NAME(Raw_File_H_Pos)=21092208 SUBJECT_SAMPLE_FACTORS - Enterococcus faecalis Symbioflor_3 Sample source:Microbial Culture | Gram Stain:positive RAW_FILE_NAME(Raw_File_H_Pos)=21092223 SUBJECT_SAMPLE_FACTORS - Lactococcus lactis_1 Sample source:Microbial Culture | Gram Stain:positive RAW_FILE_NAME(Raw_File_H_Pos)=21092205 SUBJECT_SAMPLE_FACTORS - Lactococcus lactis_2 Sample source:Microbial Culture | Gram Stain:positive RAW_FILE_NAME(Raw_File_H_Pos)=21092209 SUBJECT_SAMPLE_FACTORS - Prevotella copri_1 Sample source:Microbial Culture | Gram Stain:positive RAW_FILE_NAME(Raw_File_H_Pos)=21092224 SUBJECT_SAMPLE_FACTORS - Prevotella copri_2 Sample source:Microbial Culture | Gram Stain:negative RAW_FILE_NAME(Raw_File_H_Pos)=21092217 SUBJECT_SAMPLE_FACTORS - Prevotella copri_3 Sample source:Microbial Culture | Gram Stain:negative RAW_FILE_NAME(Raw_File_H_Pos)=21092222 SUBJECT_SAMPLE_FACTORS - Prevotella copri_4 Sample source:Microbial Culture | Gram Stain:negative RAW_FILE_NAME(Raw_File_H_Pos)=21092227 SUBJECT_SAMPLE_FACTORS - Streptococcus thermophilus_1 Sample source:Microbial Culture | Gram Stain:positive RAW_FILE_NAME(Raw_File_H_Pos)=21092211 SUBJECT_SAMPLE_FACTORS - Streptococcus thermophilus_2 Sample source:Microbial Culture | Gram Stain:positive RAW_FILE_NAME(Raw_File_H_Pos)=21092216 SUBJECT_SAMPLE_FACTORS - Streptococcus thermophilus_3 Sample source:Microbial Culture | Gram Stain:positive RAW_FILE_NAME(Raw_File_H_Pos)=21092225 SUBJECT_SAMPLE_FACTORS - ZMBI_1 Sample source:Blank Media | Gram Stain:Blank Media RAW_FILE_NAME(Raw_File_H_Pos)=21092202 SUBJECT_SAMPLE_FACTORS - ZMBI_2 Sample source:Blank Media | Gram Stain:Blank Media RAW_FILE_NAME(Raw_File_H_Pos)=21092206 SUBJECT_SAMPLE_FACTORS - ZMBI_3 Sample source:Blank Media | Gram Stain:Blank Media RAW_FILE_NAME(Raw_File_H_Pos)=21092220 #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 HILIC - Positive Mode NT-Metabolomics Method CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Shimadzu Nexera X2 CH:COLUMN_NAME SeQuant ZIC- pHILIC (150 x 2.1mm,5um) CH:SOLVENT_A 95: 5 acetonitrile:water (v:v); 10 mM ammonium formate; 2% formic acid CH:SOLVENT_B 1:1 acetonitrile:water (v:v); 10 mM ammonium formate; 2% formic acid CH:FLOW_GRADIENT The gradient elution program was specified as follows: 0-3 min, 0% B; 3-25 min, CH:FLOW_GRADIENT 0-100% B; 25-30 min, 100% B; 30-31 min, 100-0% B; and, 31-40 min, 0% B; and at CH:FLOW_GRADIENT 40.01 min a Stop command is specified, and there is a 40.4 min duty cycle for CH:FLOW_GRADIENT each injection. CH:FLOW_RATE 0.200 mL/min CH:COLUMN_TEMPERATURE 40 Celsius #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: 39 minutes; ionization mode MS:MS_COMMENTS polarity, positive mode or negative mode; probe spray voltage, static at +3,500 MS:MS_COMMENTS V or -2,500 V; gas mode, static; sheath gas (arbitrary units), 35; auxiliary gas MS:MS_COMMENTS (arbitrary units), 7; sweep gas (arbitrary units), 0; ion transfer tube MS:MS_COMMENTS temperature, 300°C; and, vaporizer temperature, 275°C. Global MS acquisition MS:MS_COMMENTS parameters were specified as follows: infusion mode, liquid chromatography; MS:MS_COMMENTS expected LC peak width (s), 30; advanced peak determination, false; mild MS:MS_COMMENTS trapping, false; default charge state, 1; enable Xcalibur AcquireX method MS:MS_COMMENTS modification, false; and, internal mass calibration, Easy-IC™. The acquisition MS:MS_COMMENTS parameters for the HRMS/HRMS method for the HILIC-based chromatographic methods MS:MS_COMMENTS were specified as follows: detector type, Orbitrap; Orbitrap resolution, 120,000 MS:MS_COMMENTS (at m/z 200); mass range, normal; use quadrupole isolation, true; scan range MS:MS_COMMENTS (m/z), 65-650; RF lens (%), 60; AGC target, standard; maximum injection time MS:MS_COMMENTS mode, custom; maximum injection time (ms), 100; Microscans, 1; data type, MS:MS_COMMENTS profile; polarity, positive or negative; source fragmentation, disabled; and, MS:MS_COMMENTS use Easy-IC™, true. Dynamic exclusion filtering was enabled with the following MS:MS_COMMENTS parameters specified: exclude after n times, 1; exclusion duration (s), 6; mass MS:MS_COMMENTS tolerance, ppm; low, 10; high, 10; exclude isotopes, true; perform dependent MS:MS_COMMENTS scan on single charge state per precursor only, false; and, exclude within MS:MS_COMMENTS cycle, true. Apex detection filtering was enabled with the following parameters MS:MS_COMMENTS specified: expected peak width (FWHM, s), 10; desired apex window (%), 30. MS:MS_COMMENTS Intensity threshold filtering was enabled with the following parameters MS:MS_COMMENTS specified: filter type, intensity threshold; intensity threshold, 5.0e4. The MS:MS_COMMENTS ddMS2 OT HCD based MS2 scan function was enabled with the following parameters MS:MS_COMMENTS specified: isolation mode, quadrupole; isolation window (m/z), 2; isolation MS:MS_COMMENTS offset, off; activation type, HCD; collision energy mode, fixed; HCD collision MS:MS_COMMENTS energy type, normalized; HCD collision energies (%), 30; detector type, MS:MS_COMMENTS Orbitrap; Orbitrap resolution, 60,000 (at m/z 200); mass range, normal; scan MS:MS_COMMENTS range mode, auto; AGC target, standard; maximum injection time mode, custom; MS:MS_COMMENTS maximum injection time, 118 ms; Microscans, 1; data type, profile; and, Use MS:MS_COMMENTS 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 1-Aminocyclopropane-1-carboxylate 376013900 390212300 400545300 213976100 291172500 277824400 120873900 179492600 164455100 168751000 189431200 181188300 378695400 372554600 406518500 377717900 361720800 387529300 368702500 384235600 413139300 349224800 392864700 383658900 244347100 263581900 299831500 5-Amino-1-pentanol_RT3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1932699000 0 1952205000 1999794000 0 0 0 0 Acetylcarnitine 199185300 204276700 148408000 219213400 200546700 208377400 188130400 187448300 220484500 163536800 151050400 159282600 174491600 171257000 180152400 159776900 173001400 168107400 200312600 200350900 193469900 179017400 190244500 208422200 177428900 163965400 241552700 Agmatine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6684581000 0 6687958000 6822093000 0 0 0 0 Arginine 2404941000 2422331000 2502547000 2230352000 2288543000 2454258000 1811087000 2740278000 2516793000 748984100 876528800 875697700 263563400 255215500 380483300 1107347000 1138704000 161802500 110362600 139461100 171327700 2164196000 2276209000 2399129000 2093409000 2843371000 3119242000 Asn 0 0 0 68429250 136651200 149176100 0 16216140 9294386 0 0 0 280569200 285201300 346851000 236809000 235321800 280609900 268887800 282817700 281071800 318695600 328976000 332561200 394521100 511614000 556336400 Betaine 5008702000 4923513000 4605074000 4926173000 4869066000 5421535000 4669450000 5260423000 5517437000 4644692000 4530668000 4441909000 4869023000 4931314000 5471660000 4705776000 5051969000 5047700000 5369475000 5326411000 5388350000 4384019000 4610538000 4813551000 4129733000 4213364000 4596164000 Cadaverine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2329511000 0 2194079000 2460518000 0 0 0 0 Carnitine 2019201000 1947324000 1995706000 1896010000 1897426000 2029104000 1665938000 2069950000 2016427000 2034007000 1967682000 2043767000 1870811000 1789066000 2110335000 1933429000 1950041000 2055826000 2000950000 2089758000 2082374000 2017566000 2164838000 2116168000 1800705000 1930405000 1967142000 Citrulline 155754300 183849900 91260690 0 61077400 108161100 33243050 107374700 158994300 5818526 5073921 0 104559200 111643300 178520500 283940900 330873400 0 6839417 12704670 6046720 429105000 417793000 485320300 19731750 98222470 127383200 D-Gln 2716845000 2792201000 2979851000 2276849000 2590653000 2628657000 1673774000 2158738000 1874224000 1805120000 1927698000 1939992000 2925961000 2853072000 3098577000 2744651000 2628640000 2964722000 2644440000 2733853000 2973158000 2910978000 3178003000 3093431000 2452254000 2552458000 2642623000 GABA 0 0 0 292650700 340736200 340106800 0 0 0 1923081000 1914763000 1957764000 0 0 0 33715690 32632790 0 2551732 2656744 0 0 0 0 0 0 0 His 202404000 202640600 209710900 193945500 188539000 207403200 0 0 0 244645100 256198200 256728700 227737400 196376700 304262000 239791200 226813600 223128800 198571700 232004100 253608800 237510500 286093900 314265900 282016500 408827300 429690600 Ile_RT1 2852565000 0 0 0 0 0 0 0 2309174000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Ile_RT2 4725793000 7635497000 5980233000 4775438000 4678246000 4912497000 6452027000 8379383000 5723200000 8054194000 8553938000 6324044000 6893639000 6817780000 6148778000 7017707000 7309165000 5649901000 5430770000 5719645000 5953556000 8639187000 8658369000 8634275000 7898660000 8164222000 9018700000 L-Glu_RT1 1217677000 1202402000 1179182000 555238000 680777100 728137100 244240300 356424600 390652100 543511200 593882800 499851600 1125951000 1115793000 1217867000 1184273000 1196812000 1198226000 1189000000 1266786000 1249562000 1021121000 1037362000 1075699000 612452200 734557700 768812400 Lys 261260200 257643000 235690000 218771900 238126700 247376400 174761600 310699200 257847900 0 0 0 199358600 192265000 268061900 215932600 205183000 221068700 216650200 255322000 255758000 265973900 321586300 333334700 249841800 391891100 465629300 Met 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110017100 86210610 98759270 Niacinamide_RT1 135780500000 138216300000 141759200000 127636600000 113356200000 139139900000 113964700000 141426200000 153371400000 134125400000 141390800000 147004500000 127643600000 133801200000 154492200000 121625300000 132377700000 153458300000 140108800000 150759800000 153336300000 134645700000 146911900000 159882900000 116618300000 121575100000 142050200000 Niacinamide_RT2 0 0 0 152960000 0 0 94004750 0 0 0 0 0 312419100 329706400 0 235237100 336572500 0 0 0 0 0 0 0 206429900 348646300 0 Niacinamide_RT3 0 14191590000 0 0 0 13004730000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14022540000 0 0 0 14858340000 Niacinamide_RT4 12255560000 0 13399060000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13269870000 0 0 0 0 0 0 0 0 Niacinamide_RT5 0 0 0 4896515000 7024953000 0 1451020000 14847840000 14895130000 10722670000 12368730000 13993200000 9850489000 10069650000 14619110000 7969378000 10949770000 12180700000 0 13578260000 14690580000 10024600000 0 14738630000 3829611000 7511797000 0 Pantothenate 170224100 174243500 164681300 142740000 143829300 164810100 169885700 205344800 195622200 156775500 156870200 179136200 149899900 147376200 177648000 157728500 165855300 141967900 146663700 152305800 168028400 168066800 187479200 195138200 566429900 573845200 585830200 Phe 1309385000 1291276000 1306226000 1018805000 1127945000 1165105000 1137657000 1389314000 1336970000 1350496000 1426683000 1362428000 1195593000 1142752000 1317759000 1144437000 1253886000 37703380 33588510 46185790 52289880 1466035000 1431509000 1509689000 1497203000 1490887000 1570298000 PHENETHYLAMINE 0 0 0 0 0 0 0 0 0 0 0 0 1946473000 1987776000 2438090000 0 0 0 0 0 0 0 0 0 0 0 0 Pro 9335705000 9270904000 9312712000 7506867000 8091989000 8204534000 7943345000 9579636000 9733090000 9601032000 10280190000 9740317000 8795559000 5666352000 10251450000 8211654000 8911801000 1227393000 1226097000 1296869000 1235505000 10212600000 9965343000 10664110000 10961530000 11143460000 12097460000 PYRIDOXINE_RT1 16348200 17091570 13860050 2403257 27699930 2385132 16258660 3216809 0 22039160 21646260 23682700 24520710 21464760 4806912 41366630 21244900 0 7855529 0 2724259 18336170 24230070 0 489853600 454428900 527878800 PYRIDOXINE_RT2 1492715000 1482376000 1501232000 1391515000 1458710000 1426770000 1340091000 1582875000 1502815000 1641621000 1620105000 1579892000 1513227000 1504810000 1622206000 1511769000 1524831000 1512061000 1508274000 1571753000 1582674000 1650538000 1695209000 1635637000 4399304000 4421997000 4599677000 Thr 284474500 286832400 257158600 131118900 255527900 215336900 119453800 238366900 199817500 222877100 227235800 192559500 251610700 260867500 249971800 264416100 256521900 0 0 0 0 245659300 242841800 256302800 235823600 356581100 353807500 Trp 336466800 326475900 306743500 165771600 241307700 191268300 314786700 282786700 265535100 284042000 311946800 304460500 278072800 273751200 240541100 289011200 296954300 0 0 0 0 362766800 366937700 326332600 636654200 575724600 611918500 Tyr 257906200 261813800 274538000 100308800 242127800 251615700 142770800 288435500 285621900 275023700 292039600 295715300 0 0 0 216553200 236639600 0 0 0 0 295961500 305431500 329407600 255336000 329039600 384439800 Val_RT1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9902127000 8168490000 10215630000 10642610000 0 0 0 0 0 0 Val_RT2 2038940000 2040113000 2054445000 1607193000 1845902000 1845140000 1761850000 2087181000 2069846000 2206763000 2289749000 2226589000 1884736000 1718103000 2019130000 1917211000 1952908000 436276600 1878245000 457834400 485891900 2289910000 2280662000 2269770000 2665680000 2659348000 3005718000 "2-Amino-2-methyl-1,3-propanediol_RT1" 268084200 270713200 265820900 195040100 206072600 215102500 256486400 322229500 305891900 279577800 294288200 278330600 229117800 223275300 261279100 236815300 237580400 328776000 319770900 346967600 364838300 246689600 242899400 245847100 55590230 42254930 46368350 "2-Amino-2-methyl-1,3-propanediol_RT2" 0 0 0 1816009000 1235047000 0 8446240000 0 0 0 0 0 0 0 0 654920800 0 0 0 0 0 0 0 0 4324442000 0 0 3-Methyl-.gamma.-butyrolactone 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1363535000 1307506000 1431000000 1513968000 0 0 0 0 0 0 4-Methyl-5-thiazoleethanol 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13708790 0 172605600 175126100 175636800 184298600 0 0 0 0 0 0 N-Methylaspartic acid_RT2 1283040000 1318239000 1387375000 946037300 1116854000 1166426000 678340300 925658300 830646900 802717900 857195200 858376200 1326154000 1298259000 1464131000 1247637000 1218844000 1400362000 1254839000 1317724000 1426463000 1319783000 1445966000 1452755000 1027673000 1107839000 1189460000 "N-Nitroso-N-methyl-3-aminopropionic acid, methyl ester" 1433803000 1473963000 1592477000 1330813000 1473798000 1462228000 995434200 1233079000 1043579000 1002403000 1070505000 1081615000 1599809000 1554809000 1634449000 1497015000 1409797000 1564361000 1389601000 1416130000 1546694000 1591194000 1732040000 1640677000 1424582000 1444621000 1453163000 Phenylethanolamine_RT2 1083536000 1064144000 1082024000 806998500 902089800 969009700 882423000 1129695000 1100707000 1120374000 1194855000 1120234000 950668800 941564900 1104404000 933824800 1034357000 7119006 14354570 8230510 15665760 1205140000 1183720000 1244950000 1186757000 1220322000 1345168000 Tyramine_RT1 0 0 0 0 0 0 0 0 0 0 0 0 7075330000 7191368000 8603407000 0 0 0 0 0 0 0 0 0 0 0 0 2-Hydroxy-2-methylbutyric acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1948684000 1909221000 2077008000 2203858000 0 0 0 0 0 0 4-Morpholinopropanesulfonic acid_RT2 0 0 0 0 0 0 0 0 21306360000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Erucamide 272765900 0 0 42760520 223244900 0 0 1239459000 79890810 1518696000 463947300 0 0 2312676 0 0 0 406659600 0 289147000 820581300 0 1473835 7118709 5905957 1040608000 78194480 Indolelactic acid 190569000 185680100 184520100 98997790 138058500 115541900 176828000 167141900 156361200 161468900 180860700 171713800 164457200 150959900 145055500 166834600 171594300 0 0 0 0 207151000 210795400 190881400 355119100 322269200 350686500 N-Tris(hydroxymethyl)methylglycine 1909640000 1901890000 1877115000 1631677000 1852322000 1857393000 1681259000 2123830000 2066186000 2189795000 2345109000 2188176000 1825036000 1862760000 2068451000 1861917000 1888796000 2083668000 2002154000 2172009000 2211284000 1992956000 1937437000 2171661000 2405628000 2480367000 2689044000 1-Naphthylamine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2252095000 2250741000 2229373000 2312270000 0 0 0 0 0 0 Ciprofloxacin 903122500 929097800 821075200 925589200 898272800 952348700 891005900 943386100 910170300 943879300 843871300 864810800 923264900 904499900 946538100 932937300 920887700 848703000 872819900 876338300 895010200 900257400 961554800 950238900 942934600 884417200 876367100 Isonicotinamide_RT1 135780500000 138216300000 141759200000 127636600000 113356200000 139139900000 113918200000 141426200000 153371400000 133670200000 141390800000 147004500000 127643600000 133801200000 154492200000 121625300000 132377700000 153458300000 140108800000 150759800000 153336300000 134645700000 146911900000 159882900000 116618300000 121575100000 142050200000 Creatinine 887927700 876625000 896459900 878432500 864116100 928798000 874003300 915349500 885188600 947349100 882665200 919756000 850656600 851540600 963759600 832794700 867165100 919568200 879227600 922847300 897923700 868737500 938909700 906414600 843421100 783772200 827628100 Adenine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 971043900 967058300 1001046000 Creatine_RT2 116257000 123210800 114109700 0 32389280 27661910 23706600 29057370 31117950 42596180 33425310 44039970 36359060 37861840 25495420 31123860 33289770 15682700 29370910 22711010 22964090 23091390 41144040 26078960 44703450 29554650 51061280 L-DOPA methyl ester 0 0 0 38818340 52822200 66763290 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Crotonate 0 0 0 12800460 32722420 34562350 0 0 0 542341600 545473300 573661300 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Guanine 0 0 0 26956510 84713060 64154010 145153700 200510200 111038400 67522900 87874320 123188600 0 0 0 70609500 8144409 0 0 0 0 115043600 96032880 167763000 106578800 99154870 21427280 2-Methylbenzyl alcohol 0 0 0 0 0 0 0 0 0 0 0 0 1383529000 1408009000 1759692000 0 0 0 0 0 0 0 0 0 0 0 0 Tyrosol 0 0 0 0 0 0 0 0 0 0 0 0 5785356000 5892064000 7111905000 0 0 0 0 0 0 0 0 0 0 0 0 4-Amino-1-butanol_RT2 562587100 550541900 567065900 412521000 483390900 501320200 447138600 572684600 582211100 602767000 624257000 627606600 503449400 306544900 554223300 510211600 525721300 436276600 448792100 457834400 485891900 621056200 623918500 620117200 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 Include or Exclude 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 1-Aminocyclopropane-1-carboxylate 0.887 0.89 1 1 0.71 KEGG:C01234 C 4H 7NO 2 101 15.99 HILIC_POS Include 376013900 390212300 400545300 213976100 291172500 277824400 120873900 179492600 164455100 168751000 189431200 181188300 378695400 372554600 406518500 377717900 361720800 387529300 368702500 384235600 413139300 349224800 392864700 383658900 244347100 263581900 299831500 5-Amino-1-pentanol_RT3 0.885 0.92 0.98 1 0.96 CASNO:2508-29-4 C 5H 13NO 103.1 12.98 HILIC_POS Include 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1932699000 0 1952205000 1999794000 0 0 0 0 Acetylcarnitine 0.893 1 0.97 1 0.65 KEGG:C02571 C 9H 17NO 4 203.1 2.56 HILIC_POS Include 199185300 204276700 148408000 219213400 200546700 208377400 188130400 187448300 220484500 163536800 151050400 159282600 174491600 171257000 180152400 159776900 173001400 168107400 200312600 200350900 193469900 179017400 190244500 208422200 177428900 163965400 241552700 Agmatine 0.957 0.99 0.96 1 0.85 KEGG:C00179 C 5H 14N 4 130.1 14.21 HILIC_POS Include 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6684581000 0 6687958000 6822093000 0 0 0 0 Arginine 0.881 1 0.92 1 0.88 KEGG:C00062 C 6H 14N 4O 2 174.1 27.52 HILIC_POS Include 2404941000 2422331000 2502547000 2230352000 2288543000 2454258000 1811087000 2740278000 2516793000 748984100 876528800 875697700 263563400 255215500 380483300 1107347000 1138704000 161802500 110362600 139461100 171327700 2164196000 2276209000 2399129000 2093409000 2843371000 3119242000 Asn 0.887 0.97 0.96 1 0.87 KEGG:C00152 C 4H 8N 2O 3 132.1 16.88 HILIC_POS Include 0 0 0 68429250 136651200 149176100 0 16216140 9294386 0 0 0 280569200 285201300 346851000 236809000 235321800 280609900 268887800 282817700 281071800 318695600 328976000 332561200 394521100 511614000 556336400 Betaine 0.898 1 0.99 1 0.97 KEGG:C00719 C 5H 11NO 2 117.1 4.31 HILIC_POS Include 5008702000 4923513000 4605074000 4926173000 4869066000 5421535000 4669450000 5260423000 5517437000 4644692000 4530668000 4441909000 4869023000 4931314000 5471660000 4705776000 5051969000 5047700000 5369475000 5326411000 5388350000 4384019000 4610538000 4813551000 4129733000 4213364000 4596164000 Cadaverine 0.944 0.98 0.92 1 0.96 KEGG:C01672 C 5H 14N 2 102.1 12.97 HILIC_POS Include 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2329511000 0 2194079000 2460518000 0 0 0 0 Carnitine 0.898 0.99 1 1 0.98 KEGG:C00318 C 7H 15NO 3 161.1 4.63 HILIC_POS Include 2019201000 1947324000 1995706000 1896010000 1897426000 2029104000 1665938000 2069950000 2016427000 2034007000 1967682000 2043767000 1870811000 1789066000 2110335000 1933429000 1950041000 2055826000 2000950000 2089758000 2082374000 2017566000 2164838000 2116168000 1800705000 1930405000 1967142000 Citrulline 0.944 1 0.9 1 0.61 KEGG:C00327 C 6H 13N 3O 3 175.1 16.99 HILIC_POS Include 155754300 183849900 91260690 0 61077400 108161100 33243050 107374700 158994300 5818526 5073921 0 104559200 111643300 178520500 283940900 330873400 0 6839417 12704670 6046720 429105000 417793000 485320300 19731750 98222470 127383200 D-Gln 0.963 0.97 1 1 0.91 KEGG:C00064 C 5H 10N 2O 3 146.1 16.01 HILIC_POS Include 2716845000 2792201000 2979851000 2276849000 2590653000 2628657000 1673774000 2158738000 1874224000 1805120000 1927698000 1939992000 2925961000 2853072000 3098577000 2744651000 2628640000 2964722000 2644440000 2733853000 2973158000 2910978000 3178003000 3093431000 2452254000 2552458000 2642623000 GABA 0.973 0.94 0.99 1 0.93 KEGG:C00334 C 4H 9NO 2 103.1 11.43 HILIC_POS Include 0 0 0 292650700 340736200 340106800 0 0 0 1923081000 1914763000 1957764000 0 0 0 33715690 32632790 0 2551732 2656744 0 0 0 0 0 0 0 His 0.877 0.99 0.9 1 0.87 KEGG:C00135 C 6H 9N 3O 2 155.1 22.74 HILIC_POS Include 202404000 202640600 209710900 193945500 188539000 207403200 0 0 0 244645100 256198200 256728700 227737400 196376700 304262000 239791200 226813600 223128800 198571700 232004100 253608800 237510500 286093900 314265900 282016500 408827300 429690600 Ile_RT1 0.872 0.89 0.93 1 0.65 KEGG:C00407 C 6H 13NO 2 131.1 8.73 HILIC_POS Include 2852565000 0 0 0 0 0 0 0 2309174000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Ile_RT2 0.961 0.98 0.98 1 0.95 KEGG:C00407 C 6H 13NO 2 131.1 8.83 HILIC_POS Include 4725793000 7635497000 5980233000 4775438000 4678246000 4912497000 6452027000 8379383000 5723200000 8054194000 8553938000 6324044000 6893639000 6817780000 6148778000 7017707000 7309165000 5649901000 5430770000 5719645000 5953556000 8639187000 8658369000 8634275000 7898660000 8164222000 9018700000 L-Glu_RT1 0.89 1 0.96 1 0.85 KEGG:C00025 C 5H 9NO 4 147.1 15.9 HILIC_POS Include 1217677000 1202402000 1179182000 555238000 680777100 728137100 244240300 356424600 390652100 543511200 593882800 499851600 1125951000 1115793000 1217867000 1184273000 1196812000 1198226000 1189000000 1266786000 1249562000 1021121000 1037362000 1075699000 612452200 734557700 768812400 Lys 0.873 0.98 0.89 1 0.56 KEGG:C00047 C 6H 14N 2O 2 146.1 26.78 HILIC_POS Include 261260200 257643000 235690000 218771900 238126700 247376400 174761600 310699200 257847900 0 0 0 199358600 192265000 268061900 215932600 205183000 221068700 216650200 255322000 255758000 265973900 321586300 333334700 249841800 391891100 465629300 Met 0.86 0.99 0.83 1 0.44 KEGG:C00073 C 5H 11NO 2S 149.1 11.35 HILIC_POS Include 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110017100 86210610 98759270 Niacinamide_RT1 0.976 0.98 0.92 1 0.99 KEGG:C00153 C 6H 6N 2O 122 3 HILIC_POS Include 135780500000 138216300000 141759200000 127636600000 113356200000 139139900000 113964700000 141426200000 153371400000 134125400000 141390800000 147004500000 127643600000 133801200000 154492200000 121625300000 132377700000 153458300000 140108800000 150759800000 153336300000 134645700000 146911900000 159882900000 116618300000 121575100000 142050200000 Niacinamide_RT2 0.853 0.95 0.82 1 0.06 KEGG:C00153 C 6H 6N 2O 122 11.66 HILIC_POS Include 0 0 0 152960000 0 0 94004750 0 0 0 0 0 312419100 329706400 0 235237100 336572500 0 0 0 0 0 0 0 206429900 348646300 0 Niacinamide_RT3 0.869 0.94 0.89 1 0.62 KEGG:C00153 C 6H 6N 2O 122 16 HILIC_POS Include 0 14191590000 0 0 0 13004730000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14022540000 0 0 0 14858340000 Niacinamide_RT4 0.866 0.94 0.88 1 0.55 KEGG:C00153 C 6H 6N 2O 122 17.34 HILIC_POS Include 12255560000 0 13399060000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13269870000 0 0 0 0 0 0 0 0 Niacinamide_RT5 0.887 0.94 0.98 1 0.41 KEGG:C00153 C 6H 6N 2O 122 21.79 HILIC_POS Include 0 0 0 4896515000 7024953000 0 1451020000 14847840000 14895130000 10722670000 12368730000 13993200000 9850489000 10069650000 14619110000 7969378000 10949770000 12180700000 0 13578260000 14690580000 10024600000 0 14738630000 3829611000 7511797000 0 Pantothenate 0.899 1 1 1 0.75 KEGG:C00864 C 9H 17NO 5 219.1 3.44 HILIC_POS Include 170224100 174243500 164681300 142740000 143829300 164810100 169885700 205344800 195622200 156775500 156870200 179136200 149899900 147376200 177648000 157728500 165855300 141967900 146663700 152305800 168028400 168066800 187479200 195138200 566429900 573845200 585830200 Phe 0.898 1 0.99 1 0.86 KEGG:C00079 C 9H 11NO 2 165.1 9.88 HILIC_POS Include 1309385000 1291276000 1306226000 1018805000 1127945000 1165105000 1137657000 1389314000 1336970000 1350496000 1426683000 1362428000 1195593000 1142752000 1317759000 1144437000 1253886000 37703380 33588510 46185790 52289880 1466035000 1431509000 1509689000 1497203000 1490887000 1570298000 PHENETHYLAMINE 0.954 0.92 0.99 1 0.87 KEGG:C05332 C 8H 11N 121.1 4.5 HILIC_POS Include 0 0 0 0 0 0 0 0 0 0 0 0 1946473000 1987776000 2438090000 0 0 0 0 0 0 0 0 0 0 0 0 Pro 0.964 0.98 1 1 0.97 KEGG:C00148 C 5H 9NO 2 115.1 9.66 HILIC_POS Include 9335705000 9270904000 9312712000 7506867000 8091989000 8204534000 7943345000 9579636000 9733090000 9601032000 10280190000 9740317000 8795559000 5666352000 10251450000 8211654000 8911801000 1227393000 1226097000 1296869000 1235505000 10212600000 9965343000 10664110000 10961530000 11143460000 12097460000 PYRIDOXINE_RT1 0.874 0.98 0.9 1 0.74 KEGG:C00314 C 8H 11NO 3 169.1 6.42 HILIC_POS Include 16348200 17091570 13860050 2403257 27699930 2385132 16258660 3216809 0 22039160 21646260 23682700 24520710 21464760 4806912 41366630 21244900 0 7855529 0 2724259 18336170 24230070 0 489853600 454428900 527878800 PYRIDOXINE_RT2 0.898 0.99 1 1 0.92 KEGG:C00314 C 8H 11NO 3 169.1 6.43 HILIC_POS Include 1492715000 1482376000 1501232000 1391515000 1458710000 1426770000 1340091000 1582875000 1502815000 1641621000 1620105000 1579892000 1513227000 1504810000 1622206000 1511769000 1524831000 1512061000 1508274000 1571753000 1582674000 1650538000 1695209000 1635637000 4399304000 4421997000 4599677000 Thr 0.885 0.96 0.96 1 0.78 KEGG:C00188 C 4H 9NO 3 119.1 15.09 HILIC_POS Include 284474500 286832400 257158600 131118900 255527900 215336900 119453800 238366900 199817500 222877100 227235800 192559500 251610700 260867500 249971800 264416100 256521900 0 0 0 0 245659300 242841800 256302800 235823600 356581100 353807500 Trp 0.962 1 0.98 1 0.8 KEGG:C00078 C 11H 12N 2O 2 204.1 11.76 HILIC_POS Include 336466800 326475900 306743500 165771600 241307700 191268300 314786700 282786700 265535100 284042000 311946800 304460500 278072800 273751200 240541100 289011200 296954300 0 0 0 0 362766800 366937700 326332600 636654200 575724600 611918500 Tyr 0.888 1 0.95 1 0.8 KEGG:C00082 C 9H 11NO 3 181.1 13.65 HILIC_POS Include 257906200 261813800 274538000 100308800 242127800 251615700 142770800 288435500 285621900 275023700 292039600 295715300 0 0 0 216553200 236639600 0 0 0 0 295961500 305431500 329407600 255336000 329039600 384439800 Val_RT1 0.967 0.98 0.94 1 0.98 KEGG:C00183 C 5H 11NO 2 117.1 10.14 HILIC_POS Include 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9902127000 8168490000 10215630000 10642610000 0 0 0 0 0 0 Val_RT2 0.963 0.97 1 1 0.94 KEGG:C00183 C 5H 11NO 2 117.1 10.87 HILIC_POS Include 2038940000 2040113000 2054445000 1607193000 1845902000 1845140000 1761850000 2087181000 2069846000 2206763000 2289749000 2226589000 1884736000 1718103000 2019130000 1917211000 1952908000 436276600 1878245000 457834400 485891900 2289910000 2280662000 2269770000 2665680000 2659348000 3005718000 "2-Amino-2-methyl-1,3-propanediol_RT1" 0.884 0.91 0.99 0.99 0.92 KEGG:C11260 C 4H 11NO 2 105.1 5.44 HILIC_POS Include 268084200 270713200 265820900 195040100 206072600 215102500 256486400 322229500 305891900 279577800 294288200 278330600 229117800 223275300 261279100 236815300 237580400 328776000 319770900 346967600 364838300 246689600 242899400 245847100 55590230 42254930 46368350 "2-Amino-2-methyl-1,3-propanediol_RT2" 0.88 0.89 0.98 0.99 0.82 KEGG:C11260 C 4H 11NO 2 105.1 29.1 HILIC_POS Include 0 0 0 1816009000 1235047000 0 8446240000 0 0 0 0 0 0 0 0 654920800 0 0 0 0 0 0 0 0 4324442000 0 0 3-Methyl-.gamma.-butyrolactone 0.86 0.93 0.88 0.99 0.93 HMDB:HMDB35143 C 5H 8O 2 100.1 10.14 HILIC_POS Include 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1363535000 1307506000 1431000000 1513968000 0 0 0 0 0 0 4-Methyl-5-thiazoleethanol 0.865 0.98 0.87 0.99 0.71 KEGG:C04294 C 6H 9NOS 143 2.07 HILIC_POS Include 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13708790 0 172605600 175126100 175636800 184298600 0 0 0 0 0 0 N-Methylaspartic acid_RT2 0.893 0.96 1 0.99 0.9 KEGG:C12269 C 5H 9NO 4 147.1 16.01 HILIC_POS Include 1283040000 1318239000 1387375000 946037300 1116854000 1166426000 678340300 925658300 830646900 802717900 857195200 858376200 1326154000 1298259000 1464131000 1247637000 1218844000 1400362000 1254839000 1317724000 1426463000 1319783000 1445966000 1452755000 1027673000 1107839000 1189460000 "N-Nitroso-N-methyl-3-aminopropionic acid, methyl ester" 0.894 0.97 1 0.99 0.91 CASNO:383417-47-8 C 5H 10N 2O 3 146.1 16.02 HILIC_POS Include 1433803000 1473963000 1592477000 1330813000 1473798000 1462228000 995434200 1233079000 1043579000 1002403000 1070505000 1081615000 1599809000 1554809000 1634449000 1497015000 1409797000 1564361000 1389601000 1416130000 1546694000 1591194000 1732040000 1640677000 1424582000 1444621000 1453163000 Phenylethanolamine_RT2 0.894 0.97 1 0.99 0.89 KEGG:C02735 C 8H 11NO 137.1 9.88 HILIC_POS Include 1083536000 1064144000 1082024000 806998500 902089800 969009700 882423000 1129695000 1100707000 1120374000 1194855000 1120234000 950668800 941564900 1104404000 933824800 1034357000 7119006 14354570 8230510 15665760 1205140000 1183720000 1244950000 1186757000 1220322000 1345168000 Tyramine_RT1 0.953 0.98 0.96 0.99 0.9 KEGG:C00483 C 8H 11NO 137.1 8.55 HILIC_POS Include 0 0 0 0 0 0 0 0 0 0 0 0 7075330000 7191368000 8603407000 0 0 0 0 0 0 0 0 0 0 0 0 2-Hydroxy-2-methylbutyric acid 0.924 0.93 0.88 0.98 0.93 HMDB:HMDB01987 C 5H 10O 3 118.1 10.14 HILIC_POS Include 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1948684000 1909221000 2077008000 2203858000 0 0 0 0 0 0 4-Morpholinopropanesulfonic acid_RT2 0.702 0.91 0.19 0.98 0.27 CASNO:1132-61-2 C 7H 15NO 4S 209.1 11.19 HILIC_POS Include 0 0 0 0 0 0 0 0 21306360000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Erucamide 0.891 1 0.99 0.98 0.84 CASNO:112-84-5 C 22H 43NO 337.3 1.4 HILIC_POS Include 272765900 0 0 42760520 223244900 0 0 1239459000 79890810 1518696000 463947300 0 0 2312676 0 0 0 406659600 0 289147000 820581300 0 1473835 7118709 5905957 1040608000 78194480 Indolelactic acid 0.892 1 0.99 0.98 0.8 KEGG:C02043 C 11H 11NO 3 205.1 11.75 HILIC_POS Include 190569000 185680100 184520100 98997790 138058500 115541900 176828000 167141900 156361200 161468900 180860700 171713800 164457200 150959900 145055500 166834600 171594300 0 0 0 0 207151000 210795400 190881400 355119100 322269200 350686500 N-Tris(hydroxymethyl)methylglycine 0.888 0.98 1 0.97 0.93 CASNO:5704-04-1 C 6H 13NO 5 179.1 16.2 HILIC_POS Include 1909640000 1901890000 1877115000 1631677000 1852322000 1857393000 1681259000 2123830000 2066186000 2189795000 2345109000 2188176000 1825036000 1862760000 2068451000 1861917000 1888796000 2083668000 2002154000 2172009000 2211284000 1992956000 1937437000 2171661000 2405628000 2480367000 2689044000 1-Naphthylamine 0.882 0.97 0.99 0.96 0.85 KEGG:C14790 C 10H 9N 143.1 5.62 HILIC_POS Include 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2252095000 2250741000 2229373000 2312270000 0 0 0 0 0 0 Ciprofloxacin 0.884 1 0.98 0.96 0.75 KEGG:C05349 C 17H 18FN 3O 3 331.1 5.03 HILIC_POS Include 903122500 929097800 821075200 925589200 898272800 952348700 891005900 943386100 910170300 943879300 843871300 864810800 923264900 904499900 946538100 932937300 920887700 848703000 872819900 876338300 895010200 900257400 961554800 950238900 942934600 884417200 876367100 Isonicotinamide_RT1 0.958 0.98 0.92 0.96 0.99 KEGG:C02421 C 6H 6N 2O 122 3 HILIC_POS Include 135780500000 138216300000 141759200000 127636600000 113356200000 139139900000 113918200000 141426200000 153371400000 133670200000 141390800000 147004500000 127643600000 133801200000 154492200000 121625300000 132377700000 153458300000 140108800000 150759800000 153336300000 134645700000 146911900000 159882900000 116618300000 121575100000 142050200000 Creatinine 0.867 0.94 0.96 0.95 0.96 KEGG:C00791 C 4H 7N 3O 113.1 6.07 HILIC_POS Include 887927700 876625000 896459900 878432500 864116100 928798000 874003300 915349500 885188600 947349100 882665200 919756000 850656600 851540600 963759600 832794700 867165100 919568200 879227600 922847300 897923700 868737500 938909700 906414600 843421100 783772200 827628100 Adenine 0.831 0.97 0.81 0.93 0.89 KEGG:C00147 C 5H 5N 5 135.1 8.17 HILIC_POS Include 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 971043900 967058300 1001046000 Creatine_RT2 0.831 0.95 0.82 0.93 0.35 KEGG:C00300 C 4H 9N 3O 2 131.1 11.99 HILIC_POS Include 116257000 123210800 114109700 0 32389280 27661910 23706600 29057370 31117950 42596180 33425310 44039970 36359060 37861840 25495420 31123860 33289770 15682700 29370910 22711010 22964090 23091390 41144040 26078960 44703450 29554650 51061280 L-DOPA methyl ester 0.833 0.99 0.91 0 CASNO:7101-51-1 C 10H 13NO 4 211.1 3.04 HILIC_POS Include 0 0 0 38818340 52822200 66763290 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Crotonate 0.914 0.91 1 0.87 0.86 KEGG:C01771 C 4H 6O 2 86 11.43 HILIC_POS Include 0 0 0 12800460 32722420 34562350 0 0 0 542341600 545473300 573661300 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Guanine 0.804 0.98 0.84 0.83 0.7 KEGG:C00242 C 5H 5N 5O 151 12.79 HILIC_POS Include 0 0 0 26956510 84713060 64154010 145153700 200510200 111038400 67522900 87874320 123188600 0 0 0 70609500 8144409 0 0 0 0 115043600 96032880 167763000 106578800 99154870 21427280 2-Methylbenzyl alcohol 0.832 0.92 1 0.82 0.87 CASNO:89-95-2 C 8H 10O 122.1 4.5 HILIC_POS Include 0 0 0 0 0 0 0 0 0 0 0 0 1383529000 1408009000 1759692000 0 0 0 0 0 0 0 0 0 0 0 0 Tyrosol 0.832 0.96 0.98 0.82 0.9 KEGG:C06044 C 8H 10O 2 138.1 8.55 HILIC_POS Include 0 0 0 0 0 0 0 0 0 0 0 0 5785356000 5892064000 7111905000 0 0 0 0 0 0 0 0 0 0 0 0 4-Amino-1-butanol_RT2 0.807 0.92 0.98 0.76 0.89 CASNO:13325-10-5 C 4H 11NO 89.1 10.87 HILIC_POS Include 562587100 550541900 567065900 412521000 483390900 501320200 447138600 572684600 582211100 602767000 624257000 627606600 503449400 306544900 554223300 510211600 525721300 436276600 448792100 457834400 485891900 621056200 623918500 620117200 682372600 710275900 METABOLITES_END #END