#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