#METABOLOMICS WORKBENCH tdhorvath_20250407_150436 DATATRACK_ID:5827 STUDY_ID:ST003871 ANALYSIS_ID:AN006361 PROJECT_ID:PR002424 VERSION 1 CREATED_ON April 16, 2025, 1:36 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_Neg)=21081212 SUBJECT_SAMPLE_FACTORS - Bacteroides fragilis_2 Sample source:Microbial Culture | Gram Stain:negative RAW_FILE_NAME(Raw_File_H_Neg)=21081213 SUBJECT_SAMPLE_FACTORS - Bacteroides fragilis_3 Sample source:Microbial Culture | Gram Stain:negative RAW_FILE_NAME(Raw_File_H_Neg)=21081219 SUBJECT_SAMPLE_FACTORS - Blautia producta_1 Sample source:Microbial Culture | Gram Stain:positive RAW_FILE_NAME(Raw_File_H_Neg)=21081203 SUBJECT_SAMPLE_FACTORS - Blautia producta_2 Sample source:Microbial Culture | Gram Stain:positive RAW_FILE_NAME(Raw_File_H_Neg)=21081204 SUBJECT_SAMPLE_FACTORS - Blautia producta_3 Sample source:Microbial Culture | Gram Stain:positive RAW_FILE_NAME(Raw_File_H_Neg)=21081214 SUBJECT_SAMPLE_FACTORS - Clostridium symbiosum_1 Sample source:Microbial Culture | Gram Stain:negative RAW_FILE_NAME(Raw_File_H_Neg)=21081201 SUBJECT_SAMPLE_FACTORS - Clostridium symbiosum_2 Sample source:Microbial Culture | Gram Stain:negative RAW_FILE_NAME(Raw_File_H_Neg)=21081218 SUBJECT_SAMPLE_FACTORS - Clostridium symbiosum_3 Sample source:Microbial Culture | Gram Stain:negative RAW_FILE_NAME(Raw_File_H_Neg)=21081226 SUBJECT_SAMPLE_FACTORS - Escherichia coli Nissle_1 Sample source:Microbial Culture | Gram Stain:negative RAW_FILE_NAME(Raw_File_H_Neg)=21081210 SUBJECT_SAMPLE_FACTORS - Escherichia coli Nissle_2 Sample source:Microbial Culture | Gram Stain:negative RAW_FILE_NAME(Raw_File_H_Neg)=21081215 SUBJECT_SAMPLE_FACTORS - Escherichia coli Nissle_3 Sample source:Microbial Culture | Gram Stain:negative RAW_FILE_NAME(Raw_File_H_Neg)=21081221 SUBJECT_SAMPLE_FACTORS - Enterococcus faecalis Symbioflor_1 Sample source:Microbial Culture | Gram Stain:positive RAW_FILE_NAME(Raw_File_H_Neg)=21081207 SUBJECT_SAMPLE_FACTORS - Enterococcus faecalis Symbioflor_2 Sample source:Microbial Culture | Gram Stain:positive RAW_FILE_NAME(Raw_File_H_Neg)=21081208 SUBJECT_SAMPLE_FACTORS - Enterococcus faecalis Symbioflor_3 Sample source:Microbial Culture | Gram Stain:positive RAW_FILE_NAME(Raw_File_H_Neg)=21081223 SUBJECT_SAMPLE_FACTORS - Lactococcus lactis_1 Sample source:Microbial Culture | Gram Stain:positive RAW_FILE_NAME(Raw_File_H_Neg)=21081205 SUBJECT_SAMPLE_FACTORS - Lactococcus lactis_2 Sample source:Microbial Culture | Gram Stain:positive RAW_FILE_NAME(Raw_File_H_Neg)=21081209 SUBJECT_SAMPLE_FACTORS - Prevotella copri_1 Sample source:Microbial Culture | Gram Stain:positive RAW_FILE_NAME(Raw_File_H_Neg)=21081224 SUBJECT_SAMPLE_FACTORS - Prevotella copri_2 Sample source:Microbial Culture | Gram Stain:negative RAW_FILE_NAME(Raw_File_H_Neg)=21081217 SUBJECT_SAMPLE_FACTORS - Prevotella copri_3 Sample source:Microbial Culture | Gram Stain:negative RAW_FILE_NAME(Raw_File_H_Neg)=21081222 SUBJECT_SAMPLE_FACTORS - Prevotella copri_4 Sample source:Microbial Culture | Gram Stain:negative RAW_FILE_NAME(Raw_File_H_Neg)=21081227 SUBJECT_SAMPLE_FACTORS - Streptococcus thermophilus_1 Sample source:Microbial Culture | Gram Stain:positive RAW_FILE_NAME(Raw_File_H_Neg)=21081211 SUBJECT_SAMPLE_FACTORS - Streptococcus thermophilus_2 Sample source:Microbial Culture | Gram Stain:positive RAW_FILE_NAME(Raw_File_H_Neg)=21081216 SUBJECT_SAMPLE_FACTORS - Streptococcus thermophilus_3 Sample source:Microbial Culture | Gram Stain:positive RAW_FILE_NAME(Raw_File_H_Neg)=21081225 SUBJECT_SAMPLE_FACTORS - ZMBI_1 Sample source:Blank Media | Gram Stain:Blank Media RAW_FILE_NAME(Raw_File_H_Neg)=21081202 SUBJECT_SAMPLE_FACTORS - ZMBI_2 Sample source:Blank Media | Gram Stain:Blank Media RAW_FILE_NAME(Raw_File_H_Neg)=21081206 SUBJECT_SAMPLE_FACTORS - ZMBI_3 Sample source:Blank Media | Gram Stain:Blank Media RAW_FILE_NAME(Raw_File_H_Neg)=21081220 #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 - Negative 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 (pH 5.2) CH:SOLVENT_B 1:1 acetonitrile:water (v:v); 10 mM ammonium formate (pH 5.2) 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 NEGATIVE 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 Uric acid 57697570 51340570 49787380 38321350 37370290 38627440 43502530 53527230 67743150 44835820 54167450 44284100 30094720 31083260 33683830 40014700 49700860 37248990 41616870 50615190 44292910 47994810 43899000 52356230 29856280 50830100 51140510 Thr 403674600 397842700 365717400 268572700 288953400 332353900 227508900 414430500 332023400 310843800 399417500 409146100 300861700 295292200 345344700 293479600 322480800 65091850 63996140 84328130 65782370 461636300 378458400 429698100 534149800 520466200 608035400 Succinate 0 0 0 2924734 0 0 0 0 0 315613800 363485300 298501200 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Ser 65791330 59052760 65725050 11830730 40581570 33414820 1205399 29446440 36190070 0 0 0 4495812 0 794393 58637970 51606870 0 0 0 0 17235480 32898430 26743420 12038890 65525600 70018980 PHENATURIC ACID_RT1 205221300 210798200 213124000 219284600 199227700 200815100 204891700 204161900 220039500 193601200 196089700 180217300 197210700 207518900 195721900 197353700 204274000 185327800 193032800 190418400 207424100 243436600 218684000 122487500 198304600 218703700 215136000 L-Glu 542764600 458537700 524078800 306879600 304872000 281458400 116263100 105845800 121719900 228313700 277286800 218725300 471957100 498784800 477342500 524525500 549658900 512967300 529921700 576913000 590264500 553095000 526057400 560755500 606215600 628583100 576953500 D-Leucic acid_RT2 20720650 0 838396 4180381000 3042166000 4124495000 0 32208590 43543820 543683100 707056200 560825700 2779410000 2949695000 1306366000 1497206000 1729129000 4411483000 4633761000 3395575000 4798227000 0 31961750 0 0 15842170 0 D-Leucic acid_RT1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 581716500 0 0 0 0 0 0 0 0 0 0 0 0 D-Fructose_RT1 169346400 129892600 195266000 83014080 83747110 86504440 152475800 200139800 186219500 28870610 37298140 18844110 99550630 90050350 80048420 132371600 119125800 115909100 149599000 175358600 207605000 91130920 89654260 95617300 0 0 1096030 D-Aspartic acid 176137000 162131200 179432300 17631620 17992940 15726110 227663900 229196300 237552800 0 21382790 0 20682190 22362390 16075180 44848280 48998330 9815380 8757631 20651330 12284980 26453750 24772750 20093400 185288700 173780400 169835400 Citrate_RT1 372083600 329323700 361546100 367565100 384049200 334099000 335912400 377273500 378737800 377937700 386250700 399428000 398655200 383259800 358042100 354762900 288370200 367491700 411404700 389743900 443538800 398096200 406442600 385687900 316465300 315853000 361871700 Arginine 206186200 195171600 225183800 238441700 225434200 205565500 244915400 226294200 228042600 81631920 112097700 98888070 16644090 13578260 10771640 101330300 38184260 19400210 12090410 30384340 8379567 180332500 188000300 188812800 258986200 259125600 256008600 alpha-Hydroxyisovaleric acid 126902100 123436900 136597800 243310000 234220600 227934500 131865300 141300500 146705000 158851300 163699200 175605200 282416200 285401800 263624200 301100900 280238600 543984100 562188200 569000500 621140700 129546000 137859800 129736100 100851900 131681800 136601700 "3-Furancarboxylic acid, tetrahydro-4-methylene-5-oxo-2-propyl-, (2R,3S)-rel-" 0 0 0 0 0 0 0 965451 7308170 0 0 0 0 0 0 0 0 0 0 0 0 0 20857810 0 0 2105992 0 2-METHYLLACTIC ACID 0 0 0 104776400 66498750 79819440 0 0 0 0 0 0 0 0 0 0 0 11678170 11375480 19596050 15746780 0 0 0 0 0 0 Trp 66746730 64274500 77254910 47696010 32321250 49831670 57220380 74733140 75273440 57994490 76827410 70821460 49329490 58936110 52648380 60451010 62032700 0 0 0 0 88072910 83967250 78456250 97142250 119111400 79095520 Oxypurinol 190551800 165181500 177956100 60195090 35915080 51895350 76096440 66183720 100440100 90505120 100553800 64818780 77893960 80320900 68548440 78271610 100735700 72514520 67589060 79299600 80302730 88619890 87472230 102781100 96884160 128760100 126564000 Malic acid 509099100 466483800 514570500 56770630 58302350 63497310 43636040 58794310 72171470 47014590 61950340 50166980 45771980 37440520 42222510 53341780 38609720 48326840 53306650 77884220 59788090 58988870 71429330 67815410 34453390 57287260 70968420 His 34720460 28480550 41053200 18389880 24708000 25784900 0 0 0 31301930 49370190 38818590 27809080 19610730 31514740 27520770 29571010 47096940 31036440 49801320 47163950 38314450 48207120 47139260 29403790 66523950 76933090 Tyr 169443500 160086700 180123500 116663900 118385700 142280900 130599100 179913200 169396600 159884300 178749500 159367700 6157324 5500881 5010803 129534300 145183300 25453550 20420220 32087700 18623020 202039000 202077100 184074900 199949600 266148000 200692500 Phosphate_RT2 255502100 230227800 247161400 256830200 256727000 238201000 210345000 265049200 273825700 257180100 313447100 269908300 235105900 231634000 207344000 269144800 236718600 234787000 228377900 280900900 266422800 274845000 263519400 249705700 276319800 354684200 306986800 Phe 574425200 530747400 590353900 482778900 369994600 417033200 558759400 580997800 592962800 509758000 561276700 555916300 481987600 499404000 480560900 524936900 569240500 78285360 78147530 84803890 83991220 608469500 578009800 600886400 606255500 679009400 539308500 D-Gln 576831900 570106100 650749200 653640700 613414500 558490700 456494200 535373400 481030700 462608500 522466700 503317800 616742600 575633600 546694000 597224100 592080600 595132100 555162400 590726100 654779900 712139100 694183900 679409100 693795300 738150600 750523500 Citrate_RT2 100535700 73861110 93847680 86494850 97375360 87249700 75810230 98165440 127255700 77505540 96423060 98126970 77369080 70413400 76994440 89198480 50960130 82497530 80176570 110116900 87723840 87658850 105042300 96272850 85115270 96163720 114037800 D-Asparagine 0 0 0 49460960 58307020 63029430 0 6524834 10028270 0 0 0 115733300 105431700 112456200 98146800 91134930 130790500 113014000 129659500 130331800 130569300 141286800 144112300 168428200 214180500 203932500 Sulfate 1786565000 1644684000 1802798000 1817825000 1910454000 1699891000 1865863000 1861161000 1918290000 1857017000 2007807000 1913401000 1702487000 1660897000 1599767000 1693910000 1431170000 1765525000 1778861000 1889439000 2054044000 1986280000 1924314000 1864880000 2635032000 2465537000 2715938000 Pyrophosphate 152888800 142879300 149068400 159237900 157821100 144446800 138980800 155964100 158811900 161930100 184852600 162419800 146280000 146490600 131131000 162053200 152037400 137330400 137408600 161949700 161508600 174801500 159279100 154179400 185013500 203846500 191490600 Phosphate_RT3 1996341000 1829064000 1780339000 1967060000 2010852000 1974161000 1927588000 2060563000 2220061000 2036622000 2211663000 2140245000 1863312000 1903649000 1914838000 1999333000 1763421000 2028000000 1991236000 2131980000 2062305000 2057475000 2126799000 2120838000 2221798000 2332311000 2287367000 Phosphate_RT1 0 0 210305300 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Allopurinol 16619820 571196 20924490 14827350 14394270 10969630 130019900 150623500 139296700 13008560 22473400 18020480 35460090 31127110 26186180 42198180 24373130 192052300 171912200 159491600 224490600 8354231 14664470 8531165 9244831 33480040 16978430 Adenine_RT2 67225160 110499100 140721400 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88224180 86910000 80724050 1323905000 1309900000 1222465000 Adenine_RT1 63720870 0 0 497093200 471670100 416627700 94803580 93377040 98049430 115009800 109631000 120661800 416436500 413556800 359150000 125366000 126731100 0 0 0 0 0 1889128 1971838 0 0 0 5-Oxoprolinate 1243125000 1157854000 1264626000 647539000 603865300 786328700 379313700 596221700 531361900 720850700 765636600 673064000 751488300 831782200 692962400 709808100 892584300 888384100 845436700 948485600 1054435000 1205714000 1030634000 967714700 938454200 1331947000 1102064000 3-Phenyllactate 0 0 0 497093200 471670100 416627700 94803580 93377040 98049430 115009800 109631000 120661800 416436500 413556800 359150000 125366000 126731100 0 0 0 0 0 1889128 1971838 0 0 0 Perchloric acid 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45165730 71498460 65165580 b-Hydroxypropionate_RT2 380571100 383297600 596833500 191820100 184581300 266237400 153722400 571315500 624546300 263752700 438226700 391736200 308634700 270592500 287394200 310452300 337437600 339566500 322025800 541501500 430735400 427418800 374765900 322081700 123943700 564691200 570063500 N-Acetylglutamate 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13726260 13048180 24355210 13742880 0 0 0 0 0 0 Lys 342517900 327252600 383094800 369925500 349509500 330505300 394063100 379911400 379734600 55183700 88762160 60148770 324260300 313124500 299901900 340571600 229446000 326458700 319215300 357113200 362556600 382526600 381374200 387148200 462872700 435258500 466621100 Leu 2335493000 2365902000 2652355000 1743870000 1454488000 1720656000 2247269000 2663322000 2730134000 2461566000 2710308000 2734814000 2134490000 2315191000 2363960000 2275959000 2468495000 1857413000 1803507000 1965643000 2214744000 2869962000 2707055000 2895422000 2524182000 2693997000 1764614000 Glyceraldehyde_RT1 24481970000 24485570000 23859150000 32189790000 33437940000 33847140000 15235490000 26342280000 28103660000 34763190000 35230810000 32043940000 35185510000 37682890000 36028590000 32718930000 36379910000 21916190000 21956790000 22370570000 15908410000 15068200000 23358630000 22938210000 9471681000 18509760000 10817770000 Pyridoxal 48132650 5021531 44707330 23225540 0 42033980 4179541 38867430 51269310 1066534 49616240 11253410 0 31657790 28848840 0 15499510 0 0 0 1112797 29230810 30469730 35598650 1477280 37749360 13595130 Desaminotyrosine_RT2 16619820 571196 20924490 14827350 14394270 10969630 130019900 150623500 139296700 13008560 22473400 18020480 35460090 31127110 26186180 177788100 24373130 2601741000 2612212000 2183913000 2929523000 8354231 14664470 8531165 9244831 33480040 16978430 PYRIDOXINE 123378100 0 82316390 38009290 0 66039640 43084370 107545300 133811500 0 62060830 9591834 0 75750240 132383800 0 23531090 31127790 25423330 0 17159480 103468400 78027930 80886580 200184600 598534400 345996800 Levoglucosan 427442300 677170500 480598800 277677400 278926000 266331600 378569800 461528900 463108500 98492670 168002600 142361900 304473900 291267800 279797100 376463300 373558900 612306900 372202100 447596300 414434100 226915200 240239200 221775700 0 34520260 7848719 Inositol_RT2 0 0 0 0 0 0 0 5257842 21233360 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Pro 38823280 30733750 45518890 8802109 6630235 19698870 18911120 40148660 42443430 19687020 39089930 27528930 6339603 14122600 12735940 13949450 18617150 0 0 0 0 51813590 50823070 44188520 53318710 83293370 44898630 L-(+)-Threose 738984200 741007300 807230700 554712700 563974900 546182900 714735000 794582200 801131300 315198200 394611300 337670300 599474900 607460200 566803200 673745700 704667600 685160900 666823400 760621100 759216000 496372200 487557100 489909600 82979270 154751000 116267700 4-Methylphenylacetic acid 0 0 0 0 0 2761781 0 0 0 0 0 0 0 0 0 117851900 0 2507679000 2486344000 1006820000 2181593000 0 0 0 0 0 0 Glycerate 1924293 0 1563751 879373 813859 1293444 0 10370370 16655100 4530330 12457660 3055439 15877190 20755830 14197850 2926196 1244369 0 5895908 9936139 7009352 0 0 0 0 0 0 Ala-Gln 115861200 95771750 131232100 115315300 95396460 92992860 114773900 126636300 129185800 96438730 106258900 98929120 103711800 102759900 91106010 118552000 117123100 132825200 134032900 150304000 156966000 119658300 125133300 125879900 37330220 65427180 39739440 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 Uric acid 0.897 1 0.99 1 0.79 KEGG:C00366 C 5H 4N 4O 3 168 17.57 HILIC_Neg Include 57697570 51340570 49787380 38321350 37370290 38627440 43502530 53527230 67743150 44835820 54167450 44284100 30094720 31083260 33683830 40014700 49700860 37248990 41616870 50615190 44292910 47994810 43899000 52356230 29856280 50830100 51140510 Thr 0.955 0.92 0.99 1 0.96 KEGG:C00188 C 4H 9NO 3 119.1 16.8 HILIC_Neg Include 403674600 397842700 365717400 268572700 288953400 332353900 227508900 414430500 332023400 310843800 399417500 409146100 300861700 295292200 345344700 293479600 322480800 65091850 63996140 84328130 65782370 461636300 378458400 429698100 534149800 520466200 608035400 Succinate 0.953 0.91 0.99 1 0.92 KEGG:C00042 C 4H 6O 4 118 18.72 HILIC_Neg Include 0 0 0 2924734 0 0 0 0 0 315613800 363485300 298501200 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Ser 0.863 0.9 0.89 1 0.79 KEGG:C00065 C 3H 7NO 3 105 17.99 HILIC_Neg Include 65791330 59052760 65725050 11830730 40581570 33414820 1205399 29446440 36190070 0 0 0 4495812 0 794393 58637970 51606870 0 0 0 0 17235480 32898430 26743420 12038890 65525600 70018980 PHENATURIC ACID_RT1 0.899 1 1 1 0.94 KEGG:C05598 C 10H 11NO 3 193.1 11.17 HILIC_Neg Include 205221300 210798200 213124000 219284600 199227700 200815100 204891700 204161900 220039500 193601200 196089700 180217300 197210700 207518900 195721900 197353700 204274000 185327800 193032800 190418400 207424100 243436600 218684000 122487500 198304600 218703700 215136000 L-Glu 0.973 0.95 0.98 1 0.97 KEGG:C00025 C 5H 9NO 4 147.1 19.29 HILIC_Neg Include 542764600 458537700 524078800 306879600 304872000 281458400 116263100 105845800 121719900 228313700 277286800 218725300 471957100 498784800 477342500 524525500 549658900 512967300 529921700 576913000 590264500 553095000 526057400 560755500 606215600 628583100 576953500 D-Leucic acid_RT2 0.894 0.95 1 1 0.78 KEGG:C03264 C 6H 12O 3 132.1 9.52 HILIC_Neg Include 20720650 0 838396 4180381000 3042166000 4124495000 0 32208590 43543820 543683100 707056200 560825700 2779410000 2949695000 1306366000 1497206000 1729129000 4411483000 4633761000 3395575000 4798227000 0 31961750 0 0 15842170 0 D-Leucic acid_RT1 0.895 0.97 0.99 1 0.08 KEGG:C03264 C 6H 12O 3 132.1 9.5 HILIC_Neg Include 0 0 0 0 0 0 0 0 0 0 0 0 0 0 581716500 0 0 0 0 0 0 0 0 0 0 0 0 D-Fructose_RT1 0.894 0.97 0.99 1 0.07 KEGG:C00095 C 6H 12O 6 180.1 15.8 HILIC_Neg Include 169346400 129892600 195266000 83014080 83747110 86504440 152475800 200139800 186219500 28870610 37298140 18844110 99550630 90050350 80048420 132371600 119125800 115909100 149599000 175358600 207605000 91130920 89654260 95617300 0 0 1096030 D-Aspartic acid 0.884 0.92 0.97 1 0.91 KEGG:C00402 C 4H 7NO 4 133 19.66 HILIC_Neg Include 176137000 162131200 179432300 17631620 17992940 15726110 227663900 229196300 237552800 0 21382790 0 20682190 22362390 16075180 44848280 48998330 9815380 8757631 20651330 12284980 26453750 24772750 20093400 185288700 173780400 169835400 Citrate_RT1 0.898 0.99 1 1 0.88 KEGG:C00158 C 6H 8O 7 192 22.95 HILIC_Neg Include 372083600 329323700 361546100 367565100 384049200 334099000 335912400 377273500 378737800 377937700 386250700 399428000 398655200 383259800 358042100 354762900 288370200 367491700 411404700 389743900 443538800 398096200 406442600 385687900 316465300 315853000 361871700 Arginine 0.895 0.96 1 1 0.86 KEGG:C00062 C 6H 14N 4O 2 174.1 22.78 HILIC_Neg Include 206186200 195171600 225183800 238441700 225434200 205565500 244915400 226294200 228042600 81631920 112097700 98888070 16644090 13578260 10771640 101330300 38184260 19400210 12090410 30384340 8379567 180332500 188000300 188812800 258986200 259125600 256008600 alpha-Hydroxyisovaleric acid 0.889 0.92 0.99 1 0.98 HMDB:HMDB00407 C 5H 10O 3 118.1 10.76 HILIC_Neg Include 126902100 123436900 136597800 243310000 234220600 227934500 131865300 141300500 146705000 158851300 163699200 175605200 282416200 285401800 263624200 301100900 280238600 543984100 562188200 569000500 621140700 129546000 137859800 129736100 100851900 131681800 136601700 "3-Furancarboxylic acid, tetrahydro-4-methylene-5-oxo-2-propyl-, (2R,3S)-rel-" 0.858 0.97 0.83 1 0.36 CASNO:778649-18-6 C 9H 12O 4 184.1 9.24 HILIC_Neg Include 0 0 0 0 0 0 0 965451 7308170 0 0 0 0 0 0 0 0 0 0 0 0 0 20857810 0 0 2105992 0 2-METHYLLACTIC ACID 0.886 0.89 1 1 0.9 HMDB:HMDB00729 C 4H 8O 3 104 12.56 HILIC_Neg Include 0 0 0 104776400 66498750 79819440 0 0 0 0 0 0 0 0 0 0 0 11678170 11375480 19596050 15746780 0 0 0 0 0 0 Trp 0.88 0.99 0.94 0.99 0.71 KEGG:C00078 C 11H 12N 2O 2 204.1 13.75 HILIC_Neg Include 66746730 64274500 77254910 47696010 32321250 49831670 57220380 74733140 75273440 57994490 76827410 70821460 49329490 58936110 52648380 60451010 62032700 0 0 0 0 88072910 83967250 78456250 97142250 119111400 79095520 Oxypurinol 0.878 0.95 0.95 0.99 0.89 KEGG:C07599 C 5H 4N 4O 2 152 12.52 HILIC_Neg Include 190551800 165181500 177956100 60195090 35915080 51895350 76096440 66183720 100440100 90505120 100553800 64818780 77893960 80320900 68548440 78271610 100735700 72514520 67589060 79299600 80302730 88619890 87472230 102781100 96884160 128760100 126564000 Malic acid 0.885 0.93 0.98 0.99 0.92 KEGG:C00711 C 4H 6O 5 134 21.22 HILIC_Neg Include 509099100 466483800 514570500 56770630 58302350 63497310 43636040 58794310 72171470 47014590 61950340 50166980 45771980 37440520 42222510 53341780 38609720 48326840 53306650 77884220 59788090 58988870 71429330 67815410 34453390 57287260 70968420 His 0.871 0.97 0.9 0.99 0.52 KEGG:C00135 C 6H 9N 3O 2 155.1 16.95 HILIC_Neg Include 34720460 28480550 41053200 18389880 24708000 25784900 0 0 0 31301930 49370190 38818590 27809080 19610730 31514740 27520770 29571010 47096940 31036440 49801320 47163950 38314450 48207120 47139260 29403790 66523950 76933090 Tyr 0.872 0.99 0.91 0.98 0.88 KEGG:C00082 C 9H 11NO 3 181.1 15.41 HILIC_Neg Include 169443500 160086700 180123500 116663900 118385700 142280900 130599100 179913200 169396600 159884300 178749500 159367700 6157324 5500881 5010803 129534300 145183300 25453550 20420220 32087700 18623020 202039000 202077100 184074900 199949600 266148000 200692500 Phosphate_RT2 0.95 1 0.97 0.97 0.87 KEGG:C00009 H 3O 4P 98 20.44 HILIC_Neg Include 255502100 230227800 247161400 256830200 256727000 238201000 210345000 265049200 273825700 257180100 313447100 269908300 235105900 231634000 207344000 269144800 236718600 234787000 228377900 280900900 266422800 274845000 263519400 249705700 276319800 354684200 306986800 Phe 0.887 0.99 1 0.97 0.94 KEGG:C00079 C 9H 11NO 2 165.1 12.85 HILIC_Neg Include 574425200 530747400 590353900 482778900 369994600 417033200 558759400 580997800 592962800 509758000 561276700 555916300 481987600 499404000 480560900 524936900 569240500 78285360 78147530 84803890 83991220 608469500 578009800 600886400 606255500 679009400 539308500 D-Gln 0.953 0.96 1 0.97 0.93 KEGG:C00064 C 5H 10N 2O 3 146.1 17.42 HILIC_Neg Include 576831900 570106100 650749200 653640700 613414500 558490700 456494200 535373400 481030700 462608500 522466700 503317800 616742600 575633600 546694000 597224100 592080600 595132100 555162400 590726100 654779900 712139100 694183900 679409100 693795300 738150600 750523500 Citrate_RT2 0.882 1 0.97 0.97 0.79 KEGG:C00158 C 6H 8O 7 192 23.75 HILIC_Neg Include 100535700 73861110 93847680 86494850 97375360 87249700 75810230 98165440 127255700 77505540 96423060 98126970 77369080 70413400 76994440 89198480 50960130 82497530 80176570 110116900 87723840 87658850 105042300 96272850 85115270 96163720 114037800 D-Asparagine 0.867 0.92 0.96 0.96 0.9 KEGG:C01905 C 4H 8N 2O 3 132.1 17.88 HILIC_Neg Include 0 0 0 49460960 58307020 63029430 0 6524834 10028270 0 0 0 115733300 105431700 112456200 98146800 91134930 130790500 113014000 129659500 130331800 130569300 141286800 144112300 168428200 214180500 203932500 Sulfate 0.949 1 1 0.95 0.99 CASNO:7664-93-9 H 2O 4S 98 23.29 HILIC_Neg Include 1786565000 1644684000 1802798000 1817825000 1910454000 1699891000 1865863000 1861161000 1918290000 1857017000 2007807000 1913401000 1702487000 1660897000 1599767000 1693910000 1431170000 1765525000 1778861000 1889439000 2054044000 1986280000 1924314000 1864880000 2635032000 2465537000 2715938000 Pyrophosphate 0.837 1 0.8 0.95 0.87 KEGG:C00013 H 4O 7P 2 177.9 20.44 HILIC_Neg Include 152888800 142879300 149068400 159237900 157821100 144446800 138980800 155964100 158811900 161930100 184852600 162419800 146280000 146490600 131131000 162053200 152037400 137330400 137408600 161949700 161508600 174801500 159279100 154179400 185013500 203846500 191490600 Phosphate_RT3 0.94 0.92 0.99 0.95 0.99 KEGG:C00009 H 3O 4P 98 20.45 HILIC_Neg Include 1996341000 1829064000 1780339000 1967060000 2010852000 1974161000 1927588000 2060563000 2220061000 2036622000 2211663000 2140245000 1863312000 1903649000 1914838000 1999333000 1763421000 2028000000 1991236000 2131980000 2062305000 2057475000 2126799000 2120838000 2221798000 2332311000 2287367000 Phosphate_RT1 0.853 0.81 0.96 0.95 0.31 KEGG:C00009 H 3O 4P 98 20.3 HILIC_Neg Include 0 0 210305300 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Allopurinol 0.864 0.94 0.95 0.95 0.9 KEGG:D00224 C 5H 4N 4O 136 11.26 HILIC_Neg Include 16619820 571196 20924490 14827350 14394270 10969630 130019900 150623500 139296700 13008560 22473400 18020480 35460090 31127110 26186180 42198180 24373130 192052300 171912200 159491600 224490600 8354231 14664470 8531165 9244831 33480040 16978430 Adenine_RT2 0.873 0.95 1 0.94 0.7 KEGG:C00147 C 5H 5N 5 135.1 10.18 HILIC_Neg Include 67225160 110499100 140721400 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88224180 86910000 80724050 1323905000 1309900000 1222465000 Adenine_RT1 0.89 0.98 0.76 0.94 0.84 KEGG:C00147 C 5H 5N 5 135.1 10.18 HILIC_Neg Include 63720870 0 0 497093200 471670100 416627700 94803580 93377040 98049430 115009800 109631000 120661800 416436500 413556800 359150000 125366000 126731100 0 0 0 0 0 1889128 1971838 0 0 0 5-Oxoprolinate 0.873 0.95 1 0.94 0.91 KEGG:C02237 C 5H 7NO 3 129 15.26 HILIC_Neg Include 1243125000 1157854000 1264626000 647539000 603865300 786328700 379313700 596221700 531361900 720850700 765636600 673064000 751488300 831782200 692962400 709808100 892584300 888384100 845436700 948485600 1054435000 1205714000 1030634000 967714700 938454200 1331947000 1102064000 3-Phenyllactate 0.875 0.99 0.98 0.94 0.84 KEGG:C01479 C 9H 10O 3 166.1 10.14 HILIC_Neg Include 0 0 0 497093200 471670100 416627700 94803580 93377040 98049430 115009800 109631000 120661800 416436500 413556800 359150000 125366000 126731100 0 0 0 0 0 1889128 1971838 0 0 0 Perchloric acid 0.855 0.9 0.95 0.93 0.69 CASNO:7601-90-3 ClHO 4 100 2.95 HILIC_Neg 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 45165730 71498460 65165580 b-Hydroxypropionate_RT2 0.94 0.97 0.99 0.93 0.47 KEGG:C01013 C 3H 6O 3 90 15.8 HILIC_Neg Include 380571100 383297600 596833500 191820100 184581300 266237400 153722400 571315500 624546300 263752700 438226700 391736200 308634700 270592500 287394200 310452300 337437600 339566500 322025800 541501500 430735400 427418800 374765900 322081700 123943700 564691200 570063500 N-Acetylglutamate 0.837 0.98 0.85 0.92 0.38 KEGG:C00624 C 7H 11NO 5 189.1 19.66 HILIC_Neg Include 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13726260 13048180 24355210 13742880 0 0 0 0 0 0 Lys 0.859 0.94 0.99 0.91 0.92 KEGG:C00047 C 6H 14N 2O 2 146.1 22.69 HILIC_Neg Include 342517900 327252600 383094800 369925500 349509500 330505300 394063100 379911400 379734600 55183700 88762160 60148770 324260300 313124500 299901900 340571600 229446000 326458700 319215300 357113200 362556600 382526600 381374200 387148200 462872700 435258500 466621100 Leu 0.862 0.93 1 0.91 0.98 KEGG:C00123 C 6H 13NO 2 131.1 12.94 HILIC_Neg Include 2335493000 2365902000 2652355000 1743870000 1454488000 1720656000 2247269000 2663322000 2730134000 2461566000 2710308000 2734814000 2134490000 2315191000 2363960000 2275959000 2468495000 1857413000 1803507000 1965643000 2214744000 2869962000 2707055000 2895422000 2524182000 2693997000 1764614000 Glyceraldehyde_RT1 0.828 0.86 0.89 0.9 1 KEGG:C02154 C 3H 6O 3 90 14.23 HILIC_Neg Include 24481970000 24485570000 23859150000 32189790000 33437940000 33847140000 15235490000 26342280000 28103660000 34763190000 35230810000 32043940000 35185510000 37682890000 36028590000 32718930000 36379910000 21916190000 21956790000 22370570000 15908410000 15068200000 23358630000 22938210000 9471681000 18509760000 10817770000 Pyridoxal 0.833 0.98 0.87 0.89 0.7 KEGG:C00250 C 8H 9NO 3 167.1 3.32 HILIC_Neg Include 48132650 5021531 44707330 23225540 0 42033980 4179541 38867430 51269310 1066534 49616240 11253410 0 31657790 28848840 0 15499510 0 0 0 1112797 29230810 30469730 35598650 1477280 37749360 13595130 Desaminotyrosine_RT2 0.916 0.98 0.94 0.89 0.9 KEGG:C01744 C 9H 10O 3 166.1 11.25 HILIC_Neg Include 16619820 571196 20924490 14827350 14394270 10969630 130019900 150623500 139296700 13008560 22473400 18020480 35460090 31127110 26186180 177788100 24373130 2601741000 2612212000 2183913000 2929523000 8354231 14664470 8531165 9244831 33480040 16978430 PYRIDOXINE 0.82 0.98 0.91 0.83 0.52 KEGG:C00314 C 8H 11NO 3 169.1 4.09 HILIC_Neg Include 123378100 0 82316390 38009290 0 66039640 43084370 107545300 133811500 0 62060830 9591834 0 75750240 132383800 0 23531090 31127790 25423330 0 17159480 103468400 78027930 80886580 200184600 598534400 345996800 Levoglucosan 0.913 0.94 0.99 0.82 0.83 HMDB:HMDB00640 C 6H 10O 5 162.1 16.23 HILIC_Neg Include 427442300 677170500 480598800 277677400 278926000 266331600 378569800 461528900 463108500 98492670 168002600 142361900 304473900 291267800 279797100 376463300 373558900 612306900 372202100 447596300 414434100 226915200 240239200 221775700 0 34520260 7848719 Inositol_RT2 0.798 0.94 0.84 0.82 0.09 KEGG:C00137 C 6H 12O 6 180.1 17.5 HILIC_Neg Include 0 0 0 0 0 0 0 5257842 21233360 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Pro 0.8 0.95 0.94 0.76 0.73 KEGG:C00148 C 5H 9NO 2 115.1 14.34 HILIC_Neg Include 38823280 30733750 45518890 8802109 6630235 19698870 18911120 40148660 42443430 19687020 39089930 27528930 6339603 14122600 12735940 13949450 18617150 0 0 0 0 51813590 50823070 44188520 53318710 83293370 44898630 L-(+)-Threose 0.861 0.89 0.98 0.73 0.89 CASNO:95-44-3 C 4H 8O 4 120 16.24 HILIC_Neg Include 738984200 741007300 807230700 554712700 563974900 546182900 714735000 794582200 801131300 315198200 394611300 337670300 599474900 607460200 566803200 673745700 704667600 685160900 666823400 760621100 759216000 496372200 487557100 489909600 82979270 154751000 116267700 4-Methylphenylacetic acid 0.804 0.95 1 0.73 0.89 CASNO:622-47-9 C 9H 10O 2 150.1 2.8 HILIC_Neg Include 0 0 0 0 0 2761781 0 0 0 0 0 0 0 0 0 117851900 0 2507679000 2486344000 1006820000 2181593000 0 0 0 0 0 0 Glycerate 0.743 0.91 0.78 0.7 0.06 KEGG:C00258 C 3H 6O 4 106 16.54 HILIC_Neg Include 1924293 0 1563751 879373 813859 1293444 0 10370370 16655100 4530330 12457660 3055439 15877190 20755830 14197850 2926196 1244369 0 5895908 9936139 7009352 0 0 0 0 0 0 Ala-Gln 0.707 1 0.47 0.58 0.69 CASNO:39537-23-0 C 8H 15N 3O 4 217.1 10.15 HILIC_Neg Include 115861200 95771750 131232100 115315300 95396460 92992860 114773900 126636300 METABOLITES_END #END