#METABOLOMICS WORKBENCH cbeekman_20240620_101508 DATATRACK_ID:4944 STUDY_ID:ST003284 ANALYSIS_ID:AN005380 PROJECT_ID:PR002036 VERSION 1 CREATED_ON June 21, 2024, 11:03 am #PROJECT PR:PROJECT_TITLE Quantification of intestinal bile acids in Amoxicillin-treated mice PR:PROJECT_SUMMARY Mice were orally treated with amoxicillin for 24 hours with and without cholic PR:PROJECT_SUMMARY acid (48h) and intestinal bile acids were quantified. PR:INSTITUTE Brown University PR:DEPARTMENT MMI PR:LABORATORY MMI, Belenky Lab PR:LAST_NAME Beekman PR:FIRST_NAME Chapman PR:ADDRESS BMC 613, 171 Meeting Street, Providence RI 02912 PR:EMAIL Chapman_Beekman@brown.edu PR:PHONE 4018635953 PR:FUNDING_SOURCE NIH #STUDY ST:STUDY_TITLE Quantification of bile acids in amoxicillin treated mice ST:STUDY_SUMMARY Conventionally housed mice were orally treated with amoxicillin for 24 hours ST:STUDY_SUMMARY with and without cholic acid (48h) and small intestinal contents were collected ST:STUDY_SUMMARY for targeted MS analysis. Samples were flash frozen and stored at -80C prior to ST:STUDY_SUMMARY analysis. We found that amoxicillin drastically reduced unconjugated and ST:STUDY_SUMMARY secondary bile acids in the small intestine, while oral cholic acid ST:STUDY_SUMMARY supplementation produced only a modest recovery in intestinal cholic acid while ST:STUDY_SUMMARY also reducing the ratio of conjugated to unconjugated bile acids in the small ST:STUDY_SUMMARY intestine. ST:INSTITUTE Brown University ST:DEPARTMENT MMI ST:LABORATORY MMI, Belenky Lab ST:LAST_NAME Beekman ST:FIRST_NAME Chapman ST:ADDRESS BMC 613, 171 Meeting Street, Providence RI 02912 ST:EMAIL Chapman_Beekman@brown.edu ST:PHONE 4018635953 ST:NUM_GROUPS 4 ST:TOTAL_SUBJECTS 48 ST:NUM_FEMALES 48 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN C57/BL6 SU:AGE_OR_AGE_RANGE 7 weeks SU:GENDER Female SU:ANIMAL_ANIMAL_SUPPLIER JAX #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 - SI 1 T1 Sample source:intestinal contents (Small Intestine) | Treatment:untreated + CA SUBJECT_SAMPLE_FACTORS - SI 2 T2 Sample source:intestinal contents (Small Intestine) | Treatment:untreated + CA SUBJECT_SAMPLE_FACTORS - SI 3 T2 Sample source:intestinal contents (Small Intestine) | Treatment:AMX +CA SUBJECT_SAMPLE_FACTORS - SI 4 T2 Sample source:intestinal contents (Small Intestine) | Treatment:untreated + CA SUBJECT_SAMPLE_FACTORS - SI 5 T2 Sample source:intestinal contents (Small Intestine) | Treatment:untreated + CA SUBJECT_SAMPLE_FACTORS - SI 6 T1 Sample source:intestinal contents (Small Intestine) | Treatment:AMX + CA SUBJECT_SAMPLE_FACTORS - SI 7 T1 Sample source:intestinal contents (Small Intestine) | Treatment:AMX + CA SUBJECT_SAMPLE_FACTORS - SI 8 T1 Sample source:intestinal contents (Small Intestine) | Treatment:AMX + CA SUBJECT_SAMPLE_FACTORS - SI 9 T1 Sample source:intestinal contents (Small Intestine) | Treatment:untreated + std. diet SUBJECT_SAMPLE_FACTORS - SI 10 T1 Sample source:intestinal contents (Small Intestine) | Treatment:untreated + std. diet SUBJECT_SAMPLE_FACTORS - SI 11 T1 Sample source:intestinal contents (Small Intestine) | Treatment:untreated + std. diet SUBJECT_SAMPLE_FACTORS - SI 12 T1 Sample source:intestinal contents (Small Intestine) | Treatment:untreated + std. diet SUBJECT_SAMPLE_FACTORS - SI 13 T1 Sample source:intestinal contents (Small Intestine) | Treatment:AMX + std. diet SUBJECT_SAMPLE_FACTORS - SI 14 T2 Sample source:intestinal contents (Small Intestine) | Treatment:AMX + std. diet SUBJECT_SAMPLE_FACTORS - SI 15 T1 Sample source:intestinal contents (Small Intestine) | Treatment:AMX + std. diet SUBJECT_SAMPLE_FACTORS - SI 16 T2 Sample source:intestinal contents (Small Intestine) | Treatment:AMX + std. diet SUBJECT_SAMPLE_FACTORS - SI 17 T2 Sample source:intestinal contents (Small Intestine) | Treatment:untreated + std. diet SUBJECT_SAMPLE_FACTORS - SI 18 T2 Sample source:intestinal contents (Small Intestine) | Treatment:untreated + std. diet SUBJECT_SAMPLE_FACTORS - SI 19 T1 Sample source:intestinal contents (Small Intestine) | Treatment:untreated + std. diet SUBJECT_SAMPLE_FACTORS - SI 20 T1 Sample source:intestinal contents (Small Intestine) | Treatment:untreated + std. diet SUBJECT_SAMPLE_FACTORS - SI 21 T2 Sample source:intestinal contents (Small Intestine) | Treatment:AMX + std. diet SUBJECT_SAMPLE_FACTORS - SI 22 T1 Sample source:intestinal contents (Small Intestine) | Treatment:AMX + std. diet SUBJECT_SAMPLE_FACTORS - SI 23 T1 Sample source:intestinal contents (Small Intestine) | Treatment:AMX + std. diet SUBJECT_SAMPLE_FACTORS - SI 24 T1 Sample source:intestinal contents (Small Intestine) | Treatment:AMX + std. diet SUBJECT_SAMPLE_FACTORS - SI 25 T2 Sample source:intestinal contents (Small Intestine) | Treatment:untreated + CA SUBJECT_SAMPLE_FACTORS - SI 26 T1 Sample source:intestinal contents (Small Intestine) | Treatment:untreated + CA SUBJECT_SAMPLE_FACTORS - SI 27 T2 Sample source:intestinal contents (Small Intestine) | Treatment:untreated + CA SUBJECT_SAMPLE_FACTORS - SI 28 T1 Sample source:intestinal contents (Small Intestine) | Treatment:untreated + CA SUBJECT_SAMPLE_FACTORS - SI 29 T2 Sample source:intestinal contents (Small Intestine) | Treatment:AMX + CA SUBJECT_SAMPLE_FACTORS - SI 30 T2 Sample source:intestinal contents (Small Intestine) | Treatment:AMX + CA SUBJECT_SAMPLE_FACTORS - SI 31 T2 Sample source:intestinal contents (Small Intestine) | Treatment:AMX + CA SUBJECT_SAMPLE_FACTORS - SI 32 T1 Sample source:intestinal contents (Small Intestine) | Treatment:AMX + CA SUBJECT_SAMPLE_FACTORS - M1 1 Sample source:intestinal contents (Small Intestine) | Treatment:untreated + std. diet SUBJECT_SAMPLE_FACTORS - M2 3 Sample source:intestinal contents (Small Intestine) | Treatment:untreated + std. diet SUBJECT_SAMPLE_FACTORS - M1 5 Sample source:intestinal contents (Small Intestine) | Treatment:untreated + std. diet SUBJECT_SAMPLE_FACTORS - M1 7 Sample source:intestinal contents (Small Intestine) | Treatment:untreated + std. diet SUBJECT_SAMPLE_FACTORS - M2 9 Sample source:intestinal contents (Small Intestine) | Treatment:AMX + std. diet SUBJECT_SAMPLE_FACTORS - M2 11 Sample source:intestinal contents (Small Intestine) | Treatment:AMX + std. diet SUBJECT_SAMPLE_FACTORS - M1 13 Sample source:intestinal contents (Small Intestine) | Treatment:AMX + std. diet SUBJECT_SAMPLE_FACTORS - M1 15 Sample source:intestinal contents (Small Intestine) | Treatment:AMX + std. diet SUBJECT_SAMPLE_FACTORS - M1 17 Sample source:intestinal contents (Small Intestine) | Treatment:untreated + CA SUBJECT_SAMPLE_FACTORS - M1 19 Sample source:intestinal contents (Small Intestine) | Treatment:untreated + CA SUBJECT_SAMPLE_FACTORS - M1 21 Sample source:intestinal contents (Small Intestine) | Treatment:untreated + CA SUBJECT_SAMPLE_FACTORS - M1 23 Sample source:intestinal contents (Small Intestine) | Treatment:untreated + CA SUBJECT_SAMPLE_FACTORS - M2 25 Sample source:intestinal contents (Small Intestine) | Treatment:AMX + CA SUBJECT_SAMPLE_FACTORS - M2 27 Sample source:intestinal contents (Small Intestine) | Treatment:AMX + CA SUBJECT_SAMPLE_FACTORS - M2 29 Sample source:intestinal contents (Small Intestine) | Treatment:AMX + CA SUBJECT_SAMPLE_FACTORS - M2 31 Sample source:intestinal contents (Small Intestine) | Treatment:AMX + CA #COLLECTION CO:COLLECTION_SUMMARY mice were sacrificed and lumenal contents from select GI organs were collected CO:COLLECTION_SUMMARY and immediately flash frozen dry in liquid nitrogen prior to storage at -80° C CO:SAMPLE_TYPE Intestine #TREATMENT TR:TREATMENT_SUMMARY AMX treatment was administered in drinking water (166.7 µg/mL) for a 24-hour TR:TREATMENT_SUMMARY period. This concentration is based on previous studies38,39 and determined to TR:TREATMENT_SUMMARY achieve a dosage of approximately 25mg/kg/day. Untreated mice received TR:TREATMENT_SUMMARY pH-matched water and both AMX and vehicle solutions were sterile filtered prior TR:TREATMENT_SUMMARY to administration. For cholic acid supplementation experiments standard mouse TR:TREATMENT_SUMMARY chow was first blended into a course powder using a blender (Vitamix) and 5mg of TR:TREATMENT_SUMMARY cholic acid was added per gram of powdered chow. Cholic acid was mixed evenly by TR:TREATMENT_SUMMARY re-blending and provided in the powdered chow for a 48-hour period and 24 hours TR:TREATMENT_SUMMARY prior to AMX treatment. Control mice received the powdered diet alone and food TR:TREATMENT_SUMMARY containers were replaced with fresh powdered diet at 24 hours. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Calibration samples, study samples, and quality control samples are spiked with SP:SAMPLEPREP_SUMMARY a solution of labeled internal standards and subjected to protein precipitation SP:SAMPLEPREP_SUMMARY with an organic solvent (acidified methanol). Following centrifugation, an SP:SAMPLEPREP_SUMMARY aliquot of the organic supernatant is evaporated to dryness in a gentle stream SP:SAMPLEPREP_SUMMARY of nitrogen. The dried extracts are reconstituted and injected onto an Agilent SP:SAMPLEPREP_SUMMARY 1290 Infinity / SCIEX QTRAP 6500 LC-MS/MS system equipped with a C18 reverse SP:SAMPLEPREP_SUMMARY phase UHPLC column. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Metabolon (Bile acids targeted panel) CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1290 CH:COLUMN_NAME Agilent Eclipse XDB-C18 (100 x 3.0mm) CH:SOLVENT_A 100% water; 0.1% formic acid; 0.05% PFPA, pH ~2.5 CH:SOLVENT_B 100% methanol; 0.1% formic acid; 0.05% PFPA, pH ~2.5 CH:FLOW_GRADIENT Linear gradient from 5% B to 80% B over 3.35 minutes CH:FLOW_RATE 0.35 mL/min CH:COLUMN_TEMPERATURE 40-50 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 6500 QTrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS The peak area of each bile acid parent (pseudo-MRM mode) or product ion is MS:MS_COMMENTS measured against the peak area of the respective internal standard parent MS:MS_COMMENTS (pseudo-MRM mode) or product ion. Quantitation is performed using a weighted MS:MS_COMMENTS linear least squares regression analysis generated from fortified calibration MS:MS_COMMENTS standards prepared concurrently with study samples. LC-MS/MS raw data are MS:MS_COMMENTS collected using SCIEX software Analyst 1.7.3 and processed using SCIEX OS-MQ MS:MS_COMMENTS v.3.1.6. Data reduction is performed using Microsoft Excel for Microsoft 365 MS:MS_COMMENTS MSO. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS ng / mg of sample MS_METABOLITE_DATA_START Samples SI 1 T1 SI 2 T2 SI 3 T2 SI 4 T2 SI 5 T2 SI 6 T1 SI 7 T1 SI 8 T1 SI 9 T1 SI 10 T1 SI 11 T1 SI 12 T1 SI 13 T1 SI 14 T2 SI 15 T1 SI 16 T2 SI 17 T2 SI 18 T2 SI 19 T1 SI 20 T1 SI 21 T2 SI 22 T1 SI 23 T1 SI 24 T1 SI 25 T2 SI 26 T1 SI 27 T2 SI 28 T1 SI 29 T2 SI 30 T2 SI 31 T2 SI 32 T1 M1 1 M2 3 M1 5 M1 7 M2 9 M2 11 M1 13 M1 15 M1 17 M1 19 M1 21 M1 23 M2 25 M2 27 M2 29 M2 31 Factors Sample source:intestinal contents (Small Intestine) | Treatment:untreated + CA Sample source:intestinal contents (Small Intestine) | Treatment:untreated + CA Sample source:intestinal contents (Small Intestine) | Treatment:AMX +CA Sample source:intestinal contents (Small Intestine) | Treatment:untreated + CA Sample source:intestinal contents (Small Intestine) | Treatment:untreated + CA Sample source:intestinal contents (Small Intestine) | Treatment:AMX + CA Sample source:intestinal contents (Small Intestine) | Treatment:AMX + CA Sample source:intestinal contents (Small Intestine) | Treatment:AMX + CA Sample source:intestinal contents (Small Intestine) | Treatment:untreated + std. diet Sample source:intestinal contents (Small Intestine) | Treatment:untreated + std. diet Sample source:intestinal contents (Small Intestine) | Treatment:untreated + std. diet Sample source:intestinal contents (Small Intestine) | Treatment:untreated + std. diet Sample source:intestinal contents (Small Intestine) | Treatment:AMX + std. diet Sample source:intestinal contents (Small Intestine) | Treatment:AMX + std. diet Sample source:intestinal contents (Small Intestine) | Treatment:AMX + std. diet Sample source:intestinal contents (Small Intestine) | Treatment:AMX + std. diet Sample source:intestinal contents (Small Intestine) | Treatment:untreated + std. diet Sample source:intestinal contents (Small Intestine) | Treatment:untreated + std. diet Sample source:intestinal contents (Small Intestine) | Treatment:untreated + std. diet Sample source:intestinal contents (Small Intestine) | Treatment:untreated + std. diet Sample source:intestinal contents (Small Intestine) | Treatment:AMX + std. diet Sample source:intestinal contents (Small Intestine) | Treatment:AMX + std. diet Sample source:intestinal contents (Small Intestine) | Treatment:AMX + std. diet Sample source:intestinal contents (Small Intestine) | Treatment:AMX + std. diet Sample source:intestinal contents (Small Intestine) | Treatment:untreated + CA Sample source:intestinal contents (Small Intestine) | Treatment:untreated + CA Sample source:intestinal contents (Small Intestine) | Treatment:untreated + CA Sample source:intestinal contents (Small Intestine) | Treatment:untreated + CA Sample source:intestinal contents (Small Intestine) | Treatment:AMX + CA Sample source:intestinal contents (Small Intestine) | Treatment:AMX + CA Sample source:intestinal contents (Small Intestine) | Treatment:AMX + CA Sample source:intestinal contents (Small Intestine) | Treatment:AMX + CA Sample source:intestinal contents (Small Intestine) | Treatment:untreated + std. diet Sample source:intestinal contents (Small Intestine) | Treatment:untreated + std. diet Sample source:intestinal contents (Small Intestine) | Treatment:untreated + std. diet Sample source:intestinal contents (Small Intestine) | Treatment:untreated + std. diet Sample source:intestinal contents (Small Intestine) | Treatment:AMX + std. diet Sample source:intestinal contents (Small Intestine) | Treatment:AMX + std. diet Sample source:intestinal contents (Small Intestine) | Treatment:AMX + std. diet Sample source:intestinal contents (Small Intestine) | Treatment:AMX + std. diet Sample source:intestinal contents (Small Intestine) | Treatment:untreated + CA Sample source:intestinal contents (Small Intestine) | Treatment:untreated + CA Sample source:intestinal contents (Small Intestine) | Treatment:untreated + CA Sample source:intestinal contents (Small Intestine) | Treatment:untreated + CA Sample source:intestinal contents (Small Intestine) | Treatment:AMX + CA Sample source:intestinal contents (Small Intestine) | Treatment:AMX + CA Sample source:intestinal contents (Small Intestine) | Treatment:AMX + CA Sample source:intestinal contents (Small Intestine) | Treatment:AMX + CA Alpha Muricholic Acid 124 534 8.88 231 59.6 26.3 7.01 7.39 432 625 918 731 53.9 18.6 3.40 22.8 679 768 332 511 0.461 0.566 2.46 1.65 261 555 608 394 8.12 18.2 1.16 2.16 2490 1220 466 304 89.0 54.4 26.5 59.7 755 248 363 53.3 1.42 3.44 0.721 3.32 Beta Muricholic Acid 228 1510 14.6 682 161 54.8 20.7 16.9 1190 878 1320 1600 124 31.4 10.6 38.0 1370 1430 888 1070 0.760 0.981 2.34 1.36 642 1270 1030 724 17.8 30.8 2.32 4.10 10400 2090 1140 627 117 80.8 40.8 82.5 5240 626 632 148 5.76 38.6 1.13 30.7 Chenodeoxycholic Acid 12.1 134 12.4 25.9 6.61 11.4 1.99 2.03 156 121 122 131 17.9 6.29 1.89 8.42 299 328 117 71.3 0.198 0.264 0.547 0.629 32.7 40.7 67.9 38.8 2.23 10.2 0.264 0.326 501 122 69.1 69.2 50.8 18.5 14.8 23.3 81.9 21.2 18.0 10.7 0.458 1.16 0.225 0.947 Cholic Acid 21200 35900 1090 22900 8060 2150 860 1070 6920 8890 11300 12500 1310 373 102 430 8120 9150 6270 7530 7.67 14.0 31.0 25.0 23200 33000 30700 28400 1180 2760 773 933 20000 14700 13200 7620 1380 854 361 789 61200 24500 28900 13500 369 3090 870 2200 Deoxycholic Acid 376 932 0.454 492 127 0.916 0.215 0.241 86.6 99.5 138 147 0.494 0.0870 NQ 0.152 60.7 59.9 52.5 59.0 NQ NQ NQ 0.0339 706 594 559 480 0.423 2.23 0.0929 0.250 310 120 156 102 1.00 1.05 0.292 0.658 4190 227 333 295 0.105 10.4 0.131 1.88 Glycochenodeoxycholic Acid 0.523 0.558 0.312 0.574 0.191 0.360 0.431 0.510 0.792 0.855 1.50 0.809 0.547 0.739 0.738 0.198 1.79 1.68 1.32 1.86 1.07 0.768 0.795 1.16 1.52 0.767 0.644 0.843 0.237 0.573 0.290 0.474 5.38 1.60 0.433 0.737 0.611 0.443 0.862 0.546 1.72 0.606 0.885 NQ 0.448 NQ 0.221 0.0384 Glycocholic Acid 442 194 54.1 211 191 65.8 99.7 153 57.5 87.5 107 79.0 31.0 98.5 36.1 30.5 75.0 81.9 113 136 94.8 99.7 56.6 69.0 637 163 189 301 165 373 107 283 178 114 127 82.2 33.3 51.5 66.1 51.2 1290 411 817 119 69.2 115 93.8 88.8 Glycodeoxycholic Acid 12.6 6.32 0.0483 8.11 3.70 0.0907 0.101 0.0787 0.411 0.471 0.841 0.511 0.0434 0.0693 0.0339 0.0365 0.355 0.380 0.651 0.893 0.0260 0.0511 0.0487 0.0525 27.6 7.83 5.40 7.87 0.145 0.300 0.140 0.153 3.15 1.09 0.787 0.873 0.0540 0.0612 0.0604 0.0492 78.2 7.26 9.82 3.84 0.0804 0.458 0.157 0.102 Glycolithocholic Acid 0.0410 0.0376 0.0000744 0.0153 0.00644 0.00534 0.0136 0.00389 0.0177 0.00349 0.00386 NQ 0.00159 NQ 0.00279 0.000960 0.0115 0.000578 0.00233 NQ 0.00285 NQ NQ 0.00263 0.0299 0.00214 NQ 0.00107 NQ NQ NQ NQ 0.0323 0.000849 NQ 0.0239 NQ NQ NQ NQ 0.0432 0.00778 0.0182 0.00660 0.0005000 NQ NQ 0.00350 Glycoursodeoxycholic Acid 1.25 1.07 0.576 1.09 0.734 0.759 1.04 1.11 0.931 1.68 2.34 1.51 0.792 1.35 1.24 0.801 1.72 1.57 2.10 3.23 1.83 2.15 1.42 1.10 1.57 1.36 0.988 1.91 0.670 1.80 0.991 0.865 3.90 2.39 1.69 1.53 0.617 1.06 1.33 0.858 4.37 1.63 2.03 0.411 0.500 0.492 0.339 0.820 Lithocholic Acid 0.200 1.12 NQ 0.288 0.132 0.0234 0.00550 0.00203 1.90 0.980 0.588 1.50 0.0295 0.0205 0.00871 0.0669 0.664 0.667 0.441 0.415 0.0129 0.00928 NQ 0.0516 0.491 1.56 0.286 0.461 NQ 0.0388 NQ 0.0155 3.20 0.701 0.782 0.510 0.0940 0.0833 0.0707 0.0864 2.09 0.273 0.587 0.185 0.00440 0.0729 0.0171 0.0594 Omega Muricholic Acid 307 1310 29.2 525 124 26.8 12.1 13.0 486 739 1000 1520 67.3 10.3 5.87 18.9 627 700 545 394 1.04 1.29 1.49 1.25 556 1350 919 1080 13.9 56.8 1.81 2.88 4640 849 704 290 46.4 49.4 32.8 29.3 1510 570 901 115 1.34 15.5 0.886 12.9 Tauro Alpha Muricholic Acid 11700 7020 16800 12700 7040 11800 16500 17000 11900 14400 14900 15000 14200 18100 18500 13400 19300 19400 23600 24200 28100 22900 30800 27600 5830 3040 6400 5790 6970 14600 7850 7600 2100 11200 15600 11600 9240 16400 20000 12200 785 7520 6930 5140 9770 6190 8350 7740 Tauro Beta Muricholic Acid 6010 7490 15900 9640 6950 8790 12100 17800 11100 15200 17000 13400 18000 22200 24300 9650 9090 13600 26800 23800 22200 27200 23800 21400 6090 3870 8920 6950 12000 18500 16100 12200 889 19300 27800 18400 8910 21200 24700 13800 1240 11600 7160 6740 18000 15300 13500 12200 Taurochenodeoxycholic Acid 457 367 2120 515 407 1350 1450 1430 988 1360 1170 1040 1300 3030 2060 1260 2070 2460 2190 1670 4110 2490 3960 4060 493 165 836 484 580 1400 831 684 58.4 654 1140 1150 1660 1570 2480 1510 39.2 430 284 632 985 581 921 385 Taurocholic Acid 97800 29000 96600 61000 95400 71500 115000 130000 17100 26200 21900 21600 37800 50600 47100 26900 25000 25600 58200 50000 53800 56800 53000 52900 41200 17200 45100 44700 100000 115000 102000 128000 1820 11800 35500 32800 22700 41300 50400 30200 7600 59400 52600 101000 103000 176000 127000 135000 Taurodeoxycholic Acid 7680 2260 128 5010 5910 104 104 157 438 634 610 443 37.1 26.1 12.2 19.5 373 367 1340 1070 14.6 51.9 13.8 72.1 4190 894 3300 2590 192 597 124 156 25.8 274 966 826 25.8 83.8 67.6 36.1 564 2220 2130 7350 152 1660 245 249 Taurolithocholic Acid 9.90 10.3 1.96 11.2 8.21 1.87 2.30 1.97 10.6 12.9 12.2 9.86 1.36 1.25 1.61 1.23 14.0 13.7 21.7 16.6 1.16 1.26 1.01 1.91 17.6 4.96 7.50 7.64 2.04 3.38 1.85 1.87 1.24 8.83 13.1 13.2 0.854 1.57 2.39 1.74 2.14 5.91 6.35 8.78 1.85 2.86 2.60 1.58 Tauroursodeoxycholic Acid 1340 747 2040 1420 1100 1090 2140 2250 1260 1760 2060 1980 1540 2150 2180 1300 2270 2160 3380 2770 2490 3130 2300 2640 817 343 1100 849 959 2020 1410 1170 89.3 1440 2350 1760 1010 1930 2350 1400 49.1 860 821 998 1010 1420 838 1440 Ursodeoxycholic Acid 14.3 80.4 1.34 41.6 12.4 2.52 0.889 0.887 77.0 72.8 90.5 115 7.54 1.26 0.693 2.03 64.4 66.4 40.4 53.3 NQ NQ 0.0397 0.0240 27.3 63.0 54.8 60.3 0.705 2.49 0.0320 0.0673 503 143 99.5 66.9 11.7 8.42 3.65 5.11 183 29.9 36.9 16.1 0.189 5.75 NQ 3.21 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Alpha Muricholic Acid Beta Muricholic Acid Chenodeoxycholic Acid Cholic Acid Deoxycholic Acid Glycochenodeoxycholic Acid Glycocholic Acid Glycodeoxycholic Acid Glycolithocholic Acid Glycoursodeoxycholic Acid Lithocholic Acid Omega Muricholic Acid Tauro Alpha Muricholic Acid Tauro Beta Muricholic Acid Taurochenodeoxycholic Acid Taurocholic Acid Taurodeoxycholic Acid Taurolithocholic Acid Tauroursodeoxycholic Acid Ursodeoxycholic Acid METABOLITES_END #END