#METABOLOMICS WORKBENCH Armando_Alcazar_20240730_135057 DATATRACK_ID:5054 STUDY_ID:ST003361 ANALYSIS_ID:AN005503 PROJECT_ID:PR002087 VERSION 1 CREATED_ON August 1, 2024, 5:02 pm #PROJECT PR:PROJECT_TITLE Bile acid–induced gut mitochondrial dysfunction promotes Enterobacteriaceae PR:PROJECT_TITLE colonization and associates with dysbiosis in Crohn's disease PR:PROJECT_SUMMARY Members of the Enterobacteriaceae family of bacteria are often overrepresented PR:PROJECT_SUMMARY in inflammatory bowel disease (IBD). Bile acids (BAs) are cholesterol PR:PROJECT_SUMMARY derivatives that are known to affect the growth of potentially pathogenic PR:PROJECT_SUMMARY commensals (pathobionts), including those from the Enterobacteriaceae family. PR:PROJECT_SUMMARY Furthermore, BAs are often increased in the colonic lumen of IBD patients, PR:PROJECT_SUMMARY including patients with Crohn’s disease (CD). Here, we investigated whether PR:PROJECT_SUMMARY bile acids influence gut colonization by Enterobacteriaceae. PR:INSTITUTE University of British Columbia PR:LAST_NAME Finlay PR:FIRST_NAME Brett PR:ADDRESS office: MSL 333 lab: MSL 363 PR:EMAIL bfinlay@interchange.ubc.ca PR:PHONE 604-822-2210 PR:FUNDING_SOURCE Canadian Institutes of Health Research (CIHR) [FDN-159935] and Genome PR:FUNDING_SOURCE Canada/Genome BC (264PRO) #STUDY ST:STUDY_TITLE Bile acid–induced gut mitochondrial dysfunction promotes Enterobacteriaceae ST:STUDY_TITLE colonization and associates with dysbiosis in Crohn's disease ST:STUDY_SUMMARY Here, we investigated whether bile acids influence gut colonization by ST:STUDY_SUMMARY Enterobacteriaceae. In an external human dataset, we found association between ST:STUDY_SUMMARY mucosal Enterobacteriaceae and the expression of mitochondrial damage–related ST:STUDY_SUMMARY genes. In a murine model, increased intestinal BA availability enhanced ST:STUDY_SUMMARY colonization by E. coli in an oxygen-dependent manner. Overall, this study ST:STUDY_SUMMARY establishes BAs as a potential bridge that facilitates interactions between ST:STUDY_SUMMARY commensals and the host epithelium, laying the essential foundation for future ST:STUDY_SUMMARY investigations into various intestinal diseases. ST:INSTITUTE University of British Columbia ST:LAST_NAME Finlay ST:FIRST_NAME Brett ST:ADDRESS office: MSL 333 lab: MSL 363 ST:EMAIL bfinlay@msl.ubc.ca ST:PHONE 604-822-2210 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #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 - A1 Time point:Day 0 | Treatment:Con | Sample source:Feces Genotype=C57BL/6; RAW_FILE_NAME(Raw file name)=A1_5-2-2024_Y-A1_18341 SUBJECT_SAMPLE_FACTORS - A2 Time point:Day 0 | Treatment:Con | Sample source:Feces Genotype=C57BL/7; RAW_FILE_NAME(Raw file name)=A2_5-1-2024_Y-A2_18308 SUBJECT_SAMPLE_FACTORS - A3 Time point:Day 0 | Treatment:Con | Sample source:Feces Genotype=C57BL/8; RAW_FILE_NAME(Raw file name)=A3_5-2-2024_Y-A3_18337 SUBJECT_SAMPLE_FACTORS - A4 Time point:Day 0 | Treatment:Con | Sample source:Feces Genotype=C57BL/9; RAW_FILE_NAME(Raw file name)=A4_5-2-2024_Y-A4_18354 SUBJECT_SAMPLE_FACTORS - A5 Time point:Day 0 | Treatment:Con | Sample source:Feces Genotype=C57BL/10; RAW_FILE_NAME(Raw file name)=A5_5-1-2024_Y-A5_18300 SUBJECT_SAMPLE_FACTORS - A6 Time point:Day 0 | Treatment:Con | Sample source:Feces Genotype=C57BL/11; RAW_FILE_NAME(Raw file name)=A6_5-1-2024_Y-A6_18317 SUBJECT_SAMPLE_FACTORS - A7 Time point:Day 0 | Treatment:Chol | Sample source:Feces Genotype=C57BL/12; RAW_FILE_NAME(Raw file name)=A7_5-1-2024_Y-A7_18315 SUBJECT_SAMPLE_FACTORS - A8 Time point:Day 0 | Treatment:Chol | Sample source:Feces Genotype=C57BL/13; RAW_FILE_NAME(Raw file name)=A8_5-1-2024_Y-A8_18325 SUBJECT_SAMPLE_FACTORS - A9 Time point:Day 0 | Treatment:Chol | Sample source:Feces Genotype=C57BL/14; RAW_FILE_NAME(Raw file name)=A9_5-1-2024_Y-A9_18327 SUBJECT_SAMPLE_FACTORS - A10 Time point:Day 0 | Treatment:Chol | Sample source:Feces Genotype=C57BL/15; RAW_FILE_NAME(Raw file name)=A10_5-2-2024_Y-B1_18345 SUBJECT_SAMPLE_FACTORS - A11 Time point:Day 0 | Treatment:Chol | Sample source:Feces Genotype=C57BL/16; RAW_FILE_NAME(Raw file name)=A11_5-1-2024_Y-B2_18304 SUBJECT_SAMPLE_FACTORS - A12 Time point:Day 0 | Treatment:Chol | Sample source:Feces Genotype=C57BL/17; RAW_FILE_NAME(Raw file name)=A12_5-2-2024_Y-B3_18331 SUBJECT_SAMPLE_FACTORS - C1 Time point:Day 14 | Treatment:Con | Sample source:Feces Genotype=C57BL/18; RAW_FILE_NAME(Raw file name)=C1_5-1-2024_Y-B4_18326 SUBJECT_SAMPLE_FACTORS - C2 Time point:Day 14 | Treatment:Con | Sample source:Feces Genotype=C57BL/19; RAW_FILE_NAME(Raw file name)=C2_5-2-2024_Y-B5_18336 SUBJECT_SAMPLE_FACTORS - C3 Time point:Day 14 | Treatment:Con | Sample source:Feces Genotype=C57BL/20; RAW_FILE_NAME(Raw file name)=C3_5-2-2024_Y-B6_18353 SUBJECT_SAMPLE_FACTORS - C4 Time point:Day 14 | Treatment:Con | Sample source:Feces Genotype=C57BL/21; RAW_FILE_NAME(Raw file name)=C4_5-1-2024_Y-B7_18318 SUBJECT_SAMPLE_FACTORS - C5 Time point:Day 14 | Treatment:Con | Sample source:Feces Genotype=C57BL/22; RAW_FILE_NAME(Raw file name)=C5_5-2-2024_Y-B8_18344 SUBJECT_SAMPLE_FACTORS - C6 Time point:Day 14 | Treatment:Con | Sample source:Feces Genotype=C57BL/23; RAW_FILE_NAME(Raw file name)=C6_5-2-2024_Y-B9_18342 SUBJECT_SAMPLE_FACTORS - C7 Time point:Day 14 | Treatment:Chol | Sample source:Feces Genotype=C57BL/24; RAW_FILE_NAME(Raw file name)=C7_5-2-2024_Y-C1_18330 SUBJECT_SAMPLE_FACTORS - C8 Time point:Day 14 | Treatment:Chol | Sample source:Feces Genotype=C57BL/25; RAW_FILE_NAME(Raw file name)=C8_5-2-2024_Y-C2_18348 SUBJECT_SAMPLE_FACTORS - C9 Time point:Day 14 | Treatment:Chol | Sample source:Feces Genotype=C57BL/26; RAW_FILE_NAME(Raw file name)=C9_5-1-2024_Y-C3_18309 SUBJECT_SAMPLE_FACTORS - C10 Time point:Day 14 | Treatment:Chol | Sample source:Feces Genotype=C57BL/27; RAW_FILE_NAME(Raw file name)=C10_5-1-2024_Y-C4_18313 SUBJECT_SAMPLE_FACTORS - C11 Time point:Day 14 | Treatment:Chol | Sample source:Feces Genotype=C57BL/28; RAW_FILE_NAME(Raw file name)=C11_5-1-2024_Y-C5_18306 SUBJECT_SAMPLE_FACTORS - C12 Time point:Day 14 | Treatment:Chol | Sample source:Feces Genotype=C57BL/29; RAW_FILE_NAME(Raw file name)=C12_5-1-2024_Y-C6_18302 SUBJECT_SAMPLE_FACTORS - D1 Time point:Day 21 | Treatment:Con | Sample source:Feces Genotype=C57BL/30; RAW_FILE_NAME(Raw file name)=D1_5-2-2024_Y-C7_18350 SUBJECT_SAMPLE_FACTORS - D2 Time point:Day 21 | Treatment:Con | Sample source:Feces Genotype=C57BL/31; RAW_FILE_NAME(Raw file name)=D2_5-2-2024_Y-C8_18332 SUBJECT_SAMPLE_FACTORS - D3 Time point:Day 21 | Treatment:Con | Sample source:Feces Genotype=C57BL/32; RAW_FILE_NAME(Raw file name)=D3_5-2-2024_Y-C9_18340 SUBJECT_SAMPLE_FACTORS - D4 Time point:Day 21 | Treatment:Con | Sample source:Feces Genotype=C57BL/33; RAW_FILE_NAME(Raw file name)=D4_5-2-2024_Y-D1_18333 SUBJECT_SAMPLE_FACTORS - D5 Time point:Day 21 | Treatment:Con | Sample source:Feces Genotype=C57BL/34; RAW_FILE_NAME(Raw file name)=D5_5-2-2024_Y-D2_18352 SUBJECT_SAMPLE_FACTORS - D6 Time point:Day 21 | Treatment:Con | Sample source:Feces Genotype=C57BL/35; RAW_FILE_NAME(Raw file name)=D6_5-2-2024_Y-D3_18329 SUBJECT_SAMPLE_FACTORS - D7 Time point:Day 21 | Treatment:Chol | Sample source:Feces Genotype=C57BL/36; RAW_FILE_NAME(Raw file name)=D7_5-1-2024_Y-D4_18303 SUBJECT_SAMPLE_FACTORS - D8 Time point:Day 21 | Treatment:Chol | Sample source:Feces Genotype=C57BL/37; RAW_FILE_NAME(Raw file name)=D8_5-1-2024_Y-D5_18314 SUBJECT_SAMPLE_FACTORS - D9 Time point:Day 21 | Treatment:Chol | Sample source:Feces Genotype=C57BL/38; RAW_FILE_NAME(Raw file name)=D9_5-1-2024_Y-D6_18320 SUBJECT_SAMPLE_FACTORS - D10 Time point:Day 21 | Treatment:Chol | Sample source:Feces Genotype=C57BL/39; RAW_FILE_NAME(Raw file name)=D10_5-2-2024_Y-D7_18349 SUBJECT_SAMPLE_FACTORS - D11 Time point:Day 21 | Treatment:Chol | Sample source:Feces Genotype=C57BL/40; RAW_FILE_NAME(Raw file name)=D11_5-1-2024_Y-D8_18319 SUBJECT_SAMPLE_FACTORS - D12 Time point:Day 21 | Treatment:Chol | Sample source:Feces Genotype=C57BL/41; RAW_FILE_NAME(Raw file name)=D12_5-1-2024_Y-D9_18324 SUBJECT_SAMPLE_FACTORS - E1 Time point:Day 28 | Treatment:Con | Sample source:Feces Genotype=C57BL/42; RAW_FILE_NAME(Raw file name)=E1_5-1-2024_Y-E1_18307 SUBJECT_SAMPLE_FACTORS - E2 Time point:Day 28 | Treatment:Con | Sample source:Feces Genotype=C57BL/43; RAW_FILE_NAME(Raw file name)=E2_5-1-2024_Y-E2_18301 SUBJECT_SAMPLE_FACTORS - E3 Time point:Day 28 | Treatment:Con | Sample source:Feces Genotype=C57BL/44; RAW_FILE_NAME(Raw file name)=E3_5-1-2024_Y-E3_18316 SUBJECT_SAMPLE_FACTORS - E4 Time point:Day 28 | Treatment:Con | Sample source:Feces Genotype=C57BL/45; RAW_FILE_NAME(Raw file name)=E4_5-1-2024_Y-E4_18305 SUBJECT_SAMPLE_FACTORS - E5 Time point:Day 28 | Treatment:Con | Sample source:Feces Genotype=C57BL/46; RAW_FILE_NAME(Raw file name)=E5_5-1-2024_Y-E5_18312 SUBJECT_SAMPLE_FACTORS - E6 Time point:Day 28 | Treatment:Con | Sample source:Feces Genotype=C57BL/47; RAW_FILE_NAME(Raw file name)=E6_5-2-2024_Y-E6_18339 SUBJECT_SAMPLE_FACTORS - E7 Time point:Day 28 | Treatment:Chol | Sample source:Feces Genotype=C57BL/48; RAW_FILE_NAME(Raw file name)=E7_5-2-2024_Y-E7_18343 SUBJECT_SAMPLE_FACTORS - E8 Time point:Day 28 | Treatment:Chol | Sample source:Feces Genotype=C57BL/49; RAW_FILE_NAME(Raw file name)=E8_5-2-2024_Y-E8_18338 SUBJECT_SAMPLE_FACTORS - E9 Time point:Day 28 | Treatment:Chol | Sample source:Feces Genotype=C57BL/50; RAW_FILE_NAME(Raw file name)=E9_5-2-2024_Y-E9_18355 SUBJECT_SAMPLE_FACTORS - E10 Time point:Day 28 | Treatment:Chol | Sample source:Feces Genotype=C57BL/51; RAW_FILE_NAME(Raw file name)=E10_5-1-2024_Y-F1_18328 SUBJECT_SAMPLE_FACTORS - E11 Time point:Day 28 | Treatment:Chol | Sample source:Feces Genotype=C57BL/52; RAW_FILE_NAME(Raw file name)=E11_5-2-2024_Y-F2_18351 SUBJECT_SAMPLE_FACTORS - E12 Time point:Day 28 | Treatment:Chol | Sample source:Feces Genotype=C57BL/53; RAW_FILE_NAME(Raw file name)=E12_5-1-2024_Y-F3_18321 #COLLECTION CO:COLLECTION_SUMMARY Feces were collected aseptically from 4-8 wks old mice. Briefly, mice were CO:COLLECTION_SUMMARY placed in an empty autoclaved cage without bedding. Mice were then allowed to CO:COLLECTION_SUMMARY defecate normally and the first two fecal pellets were collected using sterile CO:COLLECTION_SUMMARY forceps, followed by snap freezing in liquid nitrogen. For processing, feces CO:COLLECTION_SUMMARY were homogenized in 100% methanol (50 mg/mL) and spun (13,500 rpm, 10 mins) to CO:COLLECTION_SUMMARY collect BA-containing supernatant. CO:SAMPLE_TYPE Feces #TREATMENT TR:TREATMENT_SUMMARY Female C57BL/6 mice (4 weeks old; The Jackson Laboratory) were randomized and TR:TREATMENT_SUMMARY then, reared and maintained on control (Con) or 2% cholestyramine diets (Chol; TR:TREATMENT_SUMMARY D18062501I and D22112802I, respectively; Research Diets Inc.) until the end of TR:TREATMENT_SUMMARY the experiment. Fecal BA levels were quantified using mass spectrometer as TR:TREATMENT_SUMMARY described below. BA levels at the end of 4 weeks on diet were normalized to TR:TREATMENT_SUMMARY baseline BA levels (day 0) and represented as absolute intensity. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Murine feces were homogenized in 100% methanol (50 mg/mL) and spun (13,500 rpm, SP:SAMPLEPREP_SUMMARY 10 mins) to collect BA-containing supernatant. Extracted samples were SP:SAMPLEPREP_SUMMARY resuspended using 100% methanol before LC-MS analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY A longer ACQUITY UPLC CSH C18 analytical column (130Å, 1.7 µm, 2.1 mm X 150 CH:CHROMATOGRAPHY_SUMMARY mm, Waters) was used to achieve chromatographic separation, with a multistep CH:CHROMATOGRAPHY_SUMMARY elution gradient. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Waters ACQUITY UPLC CSH C18 (150 x 2.1mm,1.7um) CH:SOLVENT_A 100% water; 0.1% formic acid CH:SOLVENT_B 100% acetonitrile; 0.1% formic CH:FLOW_GRADIENT 0 min 30% B, 2.5 min 30% B, 10 min 55% B, 11 min 99%B, 13min 99% B, 13.5 min 30% CH:FLOW_GRADIENT B, 17 min 30% B CH:FLOW_RATE 0.35 mL/min CH:COLUMN_TEMPERATURE 65 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Bruker Impact II MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS To ensure strict quality control and evaluate the performance of the instrument, MS:MS_COMMENTS 20 µL aliquots were taken from each individual sample and combined to form a MS:MS_COMMENTS quality control sample (QC). This QC sample was then injected after every five MS:MS_COMMENTS samples, which helped in assessing the stability of the instrument and the MS:MS_COMMENTS coefficient of variation (CV) associated with the detected ions. Raw data MS:MS_COMMENTS processing was performed using Progenesis QI™ software (V3.0.7600.27622) MS:MS_COMMENTS incorporating METLIN™ plugin V1.0.7642.33805 (NonLinear Dynamics, Newcastle MS:MS_COMMENTS Upon Tyne, UK). This included peak picking, alignment, normalization and MS:MS_COMMENTS integration. Statistical analysis was performed using peak area. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Relative abundance MS_METABOLITE_DATA_START Samples A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 E1 E2 E3 E4 E5 E6 E7 E8 E9 E10 E11 E12 Factors Time point:Day 0 | Treatment:Con | Sample source:Feces Time point:Day 0 | Treatment:Con | Sample source:Feces Time point:Day 0 | Treatment:Con | Sample source:Feces Time point:Day 0 | Treatment:Con | Sample source:Feces Time point:Day 0 | Treatment:Con | Sample source:Feces Time point:Day 0 | Treatment:Con | Sample source:Feces Time point:Day 0 | Treatment:Chol | Sample source:Feces Time point:Day 0 | Treatment:Chol | Sample source:Feces Time point:Day 0 | Treatment:Chol | Sample source:Feces Time point:Day 0 | Treatment:Chol | Sample source:Feces Time point:Day 0 | Treatment:Chol | Sample source:Feces Time point:Day 0 | Treatment:Chol | Sample source:Feces Time point:Day 14 | Treatment:Con | Sample source:Feces Time point:Day 14 | Treatment:Con | Sample source:Feces Time point:Day 14 | Treatment:Con | Sample source:Feces Time point:Day 14 | Treatment:Con | Sample source:Feces Time point:Day 14 | Treatment:Con | Sample source:Feces Time point:Day 14 | Treatment:Con | Sample source:Feces Time point:Day 14 | Treatment:Chol | Sample source:Feces Time point:Day 14 | Treatment:Chol | Sample source:Feces Time point:Day 14 | Treatment:Chol | Sample source:Feces Time point:Day 14 | Treatment:Chol | Sample source:Feces Time point:Day 14 | Treatment:Chol | Sample source:Feces Time point:Day 14 | Treatment:Chol | Sample source:Feces Time point:Day 21 | Treatment:Con | Sample source:Feces Time point:Day 21 | Treatment:Con | Sample source:Feces Time point:Day 21 | Treatment:Con | Sample source:Feces Time point:Day 21 | Treatment:Con | Sample source:Feces Time point:Day 21 | Treatment:Con | Sample source:Feces Time point:Day 21 | Treatment:Con | Sample source:Feces Time point:Day 21 | Treatment:Chol | Sample source:Feces Time point:Day 21 | Treatment:Chol | Sample source:Feces Time point:Day 21 | Treatment:Chol | Sample source:Feces Time point:Day 21 | Treatment:Chol | Sample source:Feces Time point:Day 21 | Treatment:Chol | Sample source:Feces Time point:Day 21 | Treatment:Chol | Sample source:Feces Time point:Day 28 | Treatment:Con | Sample source:Feces Time point:Day 28 | Treatment:Con | Sample source:Feces Time point:Day 28 | Treatment:Con | Sample source:Feces Time point:Day 28 | Treatment:Con | Sample source:Feces Time point:Day 28 | Treatment:Con | Sample source:Feces Time point:Day 28 | Treatment:Con | Sample source:Feces Time point:Day 28 | Treatment:Chol | Sample source:Feces Time point:Day 28 | Treatment:Chol | Sample source:Feces Time point:Day 28 | Treatment:Chol | Sample source:Feces Time point:Day 28 | Treatment:Chol | Sample source:Feces Time point:Day 28 | Treatment:Chol | Sample source:Feces Time point:Day 28 | Treatment:Chol | Sample source:Feces CDCA 3902.76 1206.36 4654.63 5972.36 820.38 3330.86 2190.24 4045.24 1045.91 1798.07 919.14 2320.07 4114.67 2599.28 2468.78 2945.9 3585.51 1827.72 205520.41 192967.44 123240.65 59535.46 101490.74 110524.39 1479.09 2784.42 2979 2751.84 5841.11 2349.94 50801.76 43454.63 22399.92 21098.18 17181.09 123812.21 1149.39 1386.2 2185.57 2827.53 1065.78 3563.58 39278.75 69298.87 54152.22 20453.39 51254.95 76470.31 CA 19251.7 7325.35 37734.95 57439.8 13165.81 38413.55 25169.36 62038.65 13017.4 27688.13 15751.47 19747.94 17377.89 24847.69 30081.17 103108.39 30010.29 24441.12 1445268.55 617386.28 950835.18 687211.45 964191.45 710567.81 11299.01 66350.57 48986.84 21415.65 96721.36 269118.4 545032.43 431778.36 398271.61 357633.85 227086.52 1059125.1 5898.7 13806.18 17950.07 15214.37 12409.56 46519.76 412265.17 655071.37 458453.19 331442.6 514027.76 661410.42 DCA 184371.83 123861.04 76727.93 177929.55 137157.25 128618.12 91251.43 167090.2 43988.74 61018.2 49569.73 110306.44 162532.14 61964.83 176859.64 154649.42 128966.72 117474.72 31416.39 399458.46 55158.69 864.17 3167.32 8308.26 95823.95 215827.15 82176.72 116892.76 220882.23 49926.27 2648.91 869 1424.12 1738.15 787.91 1849.32 89302.02 119430.94 164476.95 78444.81 71872.41 113932.54 1308.18 3217.83 1639.26 961.33 1165.69 1391.74 GCDCA 319.31 440.63 174.78 283.59 166.12 290.04 214.96 281.13 232.76 201.59 136.46 246.36 462.95 322.45 1228.03 1407.45 335.99 322.92 1066.83 593.2 553.78 594.24 188.79 228.2 382.75 422.57 404.09 551.26 493.56 766.62 2577.02 1434.32 742.36 651.86 896.59 1348.01 853.74 490.96 1275.4 886.96 1049.36 1230.68 965.51 772.4 1037.88 700.45 1084.26 1173.63 GCA 719.23 2367.71 786.91 606.27 515.21 548.2 655.06 680.94 643.97 623.68 577.8 644.08 603.97 1385.43 436.29 460.48 579.67 517.21 3742.62 943.55 1398.82 2980.17 567.51 808.02 755.75 749.93 950.26 615.16 607.69 561.03 11572.94 5018.07 5219.82 2195.8 3279.98 5297.11 845.31 911.66 793.58 612.44 572.26 533.11 2659.47 2643.37 4431.81 2596.09 3319.89 4912.39 GDCA 679.67 1230.17 573.19 688.48 545.33 733.63 664.41 644.07 441.89 597.37 212.92 751.68 1780.96 1175.47 1515.42 1854.72 920.29 814.63 743.68 777.47 725.96 517.74 399.64 539.38 1092 5979.78 1184.75 1081.32 2715.47 883.58 800.51 755.51 685.7 845.32 880.32 939.23 1713.37 2259.97 1188.65 982.58 665.13 2652.67 1154.07 1216 1056.99 803.06 1289.74 1070.57 GHDCA 468.89 392.98 351.85 533.05 274.84 302.84 322.9 447.12 384.32 288.47 200.6 367.71 796.7 934.24 1054.21 1020.47 614.28 784.81 1019.75 777.27 400.89 668.34 454.58 328.83 897.69 1515.69 921.19 813.81 949.1 799.17 729.6 712.15 681.41 961.62 733.47 889.46 1467.12 817.98 587.62 1124.6 596.32 1540.69 799.84 1016.76 962.08 725.08 978.12 731.38 GLCA 363.48 1009.17 287.1 375.98 335.41 295.98 338.38 353.06 245.65 325.76 346.29 452.18 800.76 767.65 1018.85 885.23 679.24 520.25 447.51 321.52 552.42 180.26 179.04 231.07 765.69 1867.99 813.39 537.42 981.22 703.43 218.29 248.6 217.34 332.87 197.19 349.97 1178.32 1104.83 1082.32 931.2 1192.89 1266.33 468.17 629.22 597.28 535.72 701.27 347.46 HDCA 4098.77 6915.62 1642.47 4110.34 4273.52 6903.17 1679.91 4963.01 757.95 1151.32 1304.44 4288.53 10862.64 7031.3 2527.28 2389.09 2242.81 1529.12 14574.91 24613.04 40112.16 1123.13 22972.37 30425.24 8716.42 19726.08 8244.58 2216.85 6704.49 1900.17 1111.74 769.45 484.18 882.5 440.35 2808.37 13222.39 7672.09 7159.45 2848.87 1157.46 6526.35 1035.17 1361.05 1340.52 1051.44 1857.36 2304.47 LCA 2359.53 2603.92 1271.27 1509.68 8331.7 3482.84 2411.02 5490.68 1020.37 661.97 1723.32 2870.52 5015.78 2778.37 2004.06 4847.49 2852.89 1087.07 1509.48 13551.52 3142.6 1164.13 799.89 1205.58 1792.91 7469 1592.09 1726.81 2137.72 1626.78 1916.61 1485.61 658.43 1057.15 801.75 693 5960.37 8226.77 7837.64 6039.86 5732.36 2737.9 421.64 703.9 1005.02 762.27 361.24 1116.18 TCDCA 12045.23 9576.18 24412.65 11723.35 12072.82 17918.4 14391.55 16162.54 11788.87 19746.01 16558.72 15799.29 7529 3205.91 2089.42 2811.76 2873.06 2928.68 85110.86 23083.4 76928.33 173183.05 37141.51 79030.78 2592.87 2240.63 2609.43 2618.7 2466.69 2949.52 565458.88 677494.85 625138.09 515190.84 641354.33 461595.13 3370.72 3601.58 3505.96 3599.19 3213.12 2840.88 697709.74 521787.68 588614.43 425501.29 614675.2 971008.88 TCA 32988.49 9904.58 50105.41 50583.54 17441.64 29114.85 38737.78 40600.21 52322.52 60014.84 62884.42 44103.44 13267.28 4000.06 5422.53 8054.89 7401.89 7001.85 98951.43 5821.54 40364.26 683476.59 79505.31 43394.62 4032.43 4876.38 4732.89 6239.98 7477.86 5511.55 1842018.73 2120569.64 3820951.77 1971114.64 2947356.81 1534701.97 7628.51 8918.09 7238.16 12019.48 7645.19 6450.64 2454853.59 1700704.91 1728977.52 1770636.98 2467297.67 3554161.29 TDCA 25683.96 20248.79 31143.97 21790.45 26387.64 30169.68 25239.59 30700.01 18752.39 21735.47 21361.31 22841.66 23904.68 11256.09 67103.7 76494.6 14223.93 11133.82 10805.33 32089.66 10373.42 10318.79 8463.95 7150.82 11554.59 74634.15 20155.18 36101.37 47515.22 11331.92 12622.3 13081.47 10739.02 12363.2 11430.34 11133.91 12377.91 14516.24 12230.98 12381.59 9141.04 51919.13 12608.53 12833.7 12038.95 11554.2 12717.24 12402.78 THDCA 5574.33 1382.99 8832.35 9165.22 3190.75 5654.25 3416.13 4044.25 5874.34 10878.08 9942.71 3208.94 3914.75 1873.11 6545.75 10651.16 1442.71 2230.52 3114.51 707.86 655.91 676.21 629.92 992.83 2073.05 6071.26 4647.02 5768.02 2992.14 1738.13 880.01 762.88 886.47 973.99 668.36 682.08 2809.5 2996.62 1219.02 5851.13 2085.87 11580.16 603.94 1301.02 626.84 794.16 3132.11 843.5 TUDCA 7722.03 7309.06 11306.73 12383.3 8387.13 15682.04 18331.49 11209.19 6135.96 12166.67 15724.42 8070.42 3116.3 1312.71 2063.88 2972.12 2306.19 2263.7 100029.46 6936.36 133500.79 47359.94 74712.09 60225.96 1682.87 2132.2 2241.43 2980.47 2553.33 1866.51 125844.06 149462.63 147733.3 90232.66 121081.95 108308.9 3074.65 3671.63 2676.7 3936.61 2942.87 3212.34 119957.5 116922.32 110054.9 95930.72 113539.15 245210.86 UDCA 6233.51 18420.64 4457.01 5798.48 14262.66 17034.99 3837.33 9763 1828.06 3219.11 4755.59 8919.96 36080.47 12345.93 28351.94 37528.4 15330.97 12398.18 763.38 874.85 1150.34 530.97 658.3 863.53 17746.2 53094.93 20155.42 21082.22 22538.43 12341.29 285.56 751.13 345.45 501.56 343.42 511.08 39195.96 20757.88 15890.12 34848.45 14063.75 42597.72 640.13 587.09 495.16 424.58 646.91 387.24 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Common name Formula Exact mass [M-H]- CDCA Chenodeoxycholic acid C₂₄H₄₀O₄ 392.2927 391.2848 CA Cholic acid C₂₄H₄₀O₅ 408.2876 407.2797 DCA Deoxycholic acid C₂₄H₄₀O₄ 392.2927 391.2848 GCDCA Glycochenodeoxycholic acid C26H₄₃NO₅ 449.3141 448.3063 GCA Glycocholic acid C₂₆H₄₃NO₆ 465.309 464.3012 GDCA Glycodeoxycholic acid C₂₆H₄₃NO₅ 449.3141 448.3063 GHDCA Glycohyodeoxycholic acid C₂₆H₄₃NO₅ 449.3141 448.3063 GLCA Glycolithocholic acid C₂₆H₄₃NO₄ 433.3192 432.3114 HDCA Hyodeoxycholic acid C₂₄H₄₀O₄ 392.2927 391.2848 LCA Lithocholic acid C₂₄H₄₀O₃ 376.2977 375.2899 TCDCA Taurocholic acid C₂₆H₄₅NO₇S 515.2917 514.2838 TCA Taurodeoxycholic acid C₂₆H₄₅NO₆S 499.2968 498.2889 TDCA Taurohyodeoxycholic acid C₂₆H₄₅NO₆S 499.2968 498.2889 THDCA Taurolithocholic acid C₂₆H₄₅NO₅S 483.3018 482.294 TUDCA Tauroursodeoxycholic acid C₂₆H₄₅NO₆S 499.2968 498.2889 UDCA Ursodeoxycholic acid C₂₄H₄₀O₄ 392.2927 391.2848 METABOLITES_END #END