#METABOLOMICS WORKBENCH TEXT OUTPUT STUDY_ID:	ANALYSIS_ID:	
VERSION             	1
CREATED_ON          	2017-08-02
#PROJECT
PR:PROJECT_TITLE    	The role of the gut microbiota in secondary bile acid metabolism
PR:PROJECT_TYPE     	MS analysis
PR:PROJECT_SUMMARY  	Targeted bile acid metabolomics
PR:INSTITUTE        	North Carolina State University
PR:DEPARTMENT       	Population Health and Pathobiology
PR:LABORATORY       	Theriot Lab
PR:LAST_NAME        	Theriot
PR:FIRST_NAME       	Casey
PR:ADDRESS          	Raleigh, NC
PR:EMAIL            	caseythe@umich.edu
PR:PHONE            	734-763-4133
PR:FUNDING_SOURCE   	
PR:PROJECT_COMMENTS 	
PR:PUBLICATIONS     	
#STUDY
ST:STUDY_TITLE      	Bile acid analysis of the germ free mouse gut
ST:STUDY_TYPE       	MS analysis
ST:STUDY_SUMMARY    	We are interested in understanding the bile acid profiles from the feces of fecal microbiota transplant FMT patients that successfully recover from recurrent C. difficile infection. We have are submitting fecal samples from patients prior to their FMT and post FMT. We are also interested in the bile acid profiles of the donor stool that is used in successful transplants. Bile acids are important for C. difficile spore germination and outgrowth.
ST:INSTITUTE        	University of Michigan
ST:DEPARTMENT       	Biomedical Research Core Facilities
ST:LABORATORY       	Metabolomics core
ST:LAST_NAME        	Kachman
ST:FIRST_NAME       	Maureen
ST:ADDRESS          	6300 Brehm Tower, 1000 Wall Street, Ann Arbor, MI 48105-5714
ST:EMAIL            	mkachman@med.umich.edu
ST:PHONE            	(734) 232-8175
ST:SUBMIT_DATE      	11/20/2015 10:23:18 AM
ST:NUM_GROUPS       	6
ST:TOTAL_SUBJECTS   	4
ST:STUDY_COMMENTS   	
#SUBJECT
SU:SUBJECT_TYPE                   	MOUSE
SU:SUBJECT_SPECIES                	Mus musculus
SU:TAXONOMY_ID                    	10090
#SUBJECT_SAMPLE_FACTORS:          	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS            	SU0013551	S00020458	GENDER:male | Sample type:Serum	
SUBJECT_SAMPLE_FACTORS            	SU0013551	S00020459	GENDER:male | Sample type:Ileum	
SUBJECT_SAMPLE_FACTORS            	SU0013551	S00020460	GENDER:male | Sample type:Cecum	
SUBJECT_SAMPLE_FACTORS            	SU0013551	S00020461	GENDER:male | Sample type:Colon	
SUBJECT_SAMPLE_FACTORS            	SU0013555	S00020462	GENDER:male | Sample type:Serum	
SUBJECT_SAMPLE_FACTORS            	SU0013555	S00020463	GENDER:male | Sample type:Ileum	
SUBJECT_SAMPLE_FACTORS            	SU0013555	S00020464	GENDER:male | Sample type:Cecum	
SUBJECT_SAMPLE_FACTORS            	SU0013555	S00020465	GENDER:male | Sample type:Colon	
SUBJECT_SAMPLE_FACTORS            	SU0013559	S00020466	GENDER:female | Sample type:Serum	
SUBJECT_SAMPLE_FACTORS            	SU0013559	S00020467	GENDER:female | Sample type:Ileum	
SUBJECT_SAMPLE_FACTORS            	SU0013559	S00020468	GENDER:female | Sample type:Cecum	
SUBJECT_SAMPLE_FACTORS            	SU0013559	S00020469	GENDER:female | Sample type:Colon	
SUBJECT_SAMPLE_FACTORS            	SU0013563	S00020470	GENDER:female | Sample type:Serum	
SUBJECT_SAMPLE_FACTORS            	SU0013563	S00020471	GENDER:female | Sample type:Ileum	
SUBJECT_SAMPLE_FACTORS            	SU0013563	S00020472	GENDER:female | Sample type:Cecum	
SUBJECT_SAMPLE_FACTORS            	SU0013563	S00020473	GENDER:female | Sample type:Colon	
#COLLECTION
CO:COLLECTION_SUMMARY             	-
#TREATMENT
TR:TREATMENT_SUMMARY              	-
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY             	-
SP:SAMPLEPREP_PROTOCOL_FILENAME   	A014 - Bile Acids.pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE            	C18
CH:INSTRUMENT_NAME                	6490A QQQ LC/MS (Agilent)
CH:COLUMN_NAME                    	XBridge BEH C18 Column, 130A, 3.5 mkm, 2.1 mm X 150 mm (Waters Corporation)
CH:METHODS_FILENAME               	2014-07-30-Bile_acid-full-BEH-C18-H
#ANALYSIS
AN:ANALYSIS_TYPE                  	MRM
AN:INSTRUMENT_NAME                	6490A QQQ LC/MS (Agilent)
AN:ANALYSIS_PROTOCOL_FILE         	A014 - Bile Acids.pdf
AN:ACQUISITION_PARAMETERS_FILE    	2014-07-30-Bile_acid-full-BEH-C18-H
AN:PROCESSING_PARAMETERS_FILE     	-
#MS
MS:INSTRUMENT_TYPE                	QQQ
MS:MS_TYPE                        	ESI
MS:ION_MODE                       	NEGATIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	ug/100 mg
MS_METABOLITE_DATA_START
Sample	S00020458	S00020459	S00020460	S00020461	S00020462	S00020463	S00020464	S00020465	S00020466	S00020467	S00020468	S00020469	S00020470	S00020471	S00020472	S00020473
Factors	GENDER:male | Sample type:Serum	GENDER:male | Sample type:Ileum	GENDER:male | Sample type:Cecum	GENDER:male | Sample type:Colon	GENDER:male | Sample type:Serum	GENDER:male | Sample type:Ileum	GENDER:male | Sample type:Cecum	GENDER:male | Sample type:Colon	GENDER:female | Sample type:Serum	GENDER:female | Sample type:Ileum	GENDER:female | Sample type:Cecum	GENDER:female | Sample type:Colon	GENDER:female | Sample type:Serum	GENDER:female | Sample type:Ileum	GENDER:female | Sample type:Cecum	GENDER:female | Sample type:Colon
GLYCOCHOLIC ACID		.021208083				.040460635			.01349259	.153619808		.006392		.001608354		
TAURO-ALPHA-MURICHOLIC ACID	3694.856555	10207.83896	461.4481143	697.1314031	422.1309843	13591.98238	380.5378438	1429.562249	2576.866174	13195.44965	1612.843087	742.6563431	1318.352392	1646.840563	722.4191228	728.5295493
TAUROHYOCHOLATE									1.977865408				2.831335513			
GLYCOURSODEOXYCHOLIC ACID	.003632765	.005906956	.00044412	.001166447	.006168788	.009419926	.001453318	.003241221	.042237104	.014781372	.00083809	.000313264	.005902396	.004036739	.005249148	.003681359
GLYCOCHENODEOXYCHOLIC ACID	.008273648	.101389558	.011271944	.031606845	.010626778	.088418236	.003684142	.066277472	.113149242	.253005985	.038338059	.111013316	.007843834	.048638701	.093578267	.030181412
AM022340		.094337228			.137893513	.145218662									.028781891	
TAURO-BETA-MURICHOLIC ACID		12727.5403				13709.47372				14854.60097						
CHOLIC ACID		.082814653				.065561228				.082648117						
DEOXYCHOLIC ACID	1002.567566	9.870954295	1.823439553	4.700920495	229.2454362	2.666636744	1.597798431	7.702573705	2240.34552	7.424651364	1.823512965	2.370185978	494.3253265	1.675859338	4.53369445	6.46055617
TAURODEOXYCHOLATE	.029915687		.003328194	.004332411	.03237387	.044036655	.002595362	.010649565	.175919731		.005442498	.0594831	.018611752	.021525258	.109817506	.016965345
GLYCODEOXYCHOLATE	.016561855	.003517807	.000910228	.000329806	.024973739	.007938888	.000708843	.004062935	.095661517	.003541374	.000471847	.003093294	.004459276	.001891916	.00776445	.002590751
URSODEOXYCHOLIC ACID	.824611291				.438884041				1.092933937							
TAUROCHENODEOXYCHOLIC ACID	10.80416681	14.52994407	.363887175	.360805376	6.320139778	17.01328553	.237648092	10.41731673	15.12336611	39.89809545	4.153903249	.616273132	2.280195824	3.818616948	.562088248	5.913915573
TAUROLITHOCHOLATE	18.53570721	1.407730066	.402395405	.413591186	20.62902501	3.267904114	.348809618	2.046671953	101.519801	2.34478846	.537989281	2.879434071	6.400577678	1.776342315	4.881650238	2.291998743
HYODEOXYCHOLIC ACID																.030549531
OMEGA-MURICHOLIC ACID												.005376306			.004043234	.003985591
ALPHA-MURICHOLIC ACID						.010772993	.001672917	.004725972		.009735695		.007409877			.009899471	
BETA-MURICHOLIC ACID	.489718945	.206608834	.027111908	.032404243	.223376518	.104759612	.018382187	.012322824	.449544297	.064882176	.017025563	.021256046	.408598939	.018334609	.022954562	.020919558
TAUROCHOLIC ACID	46.00705053	503.7843581	4.950351634	7.690779559	8.340292324	753.8166825	5.344136626	10.72912696	47.60432161	937.5690732	15.49367623	10.57045763	43.58015148	16.70077914	11.89639349	11.18461579
HYOCHOLIC ACID	.073518862				.140797703	.006359244				.008570042		.005479948		.006503976	.007075803	
TAUROURSODEOXYCHOLIC ACID	3.861090332	25.22019695	.324994893	.433601351	1.348492904	34.71639603	.298436823	3.429806203	5.215688087	41.20998519	2.355763237	.415840501	2.188000313	2.596108063	.390023165	1.098672777
LITHOCHOLIC ACID								.072271438		.05223498		.028193315		.010048904	.056170151	.023930229
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	moverz_quant	ri	ri_type	pubchem_id	inchi_key	kegg_id	other_id	other_id_type
GLYCOCHOLIC ACID				10140				
TAURO-ALPHA-MURICHOLIC ACID				101657566				
TAUROHYOCHOLATE				11954195				
GLYCOURSODEOXYCHOLIC ACID				12310288				
GLYCOCHENODEOXYCHOLIC ACID				12544				
AM022340				13955647				
TAURO-BETA-MURICHOLIC ACID				21124703				
CHOLIC ACID				221493				
DEOXYCHOLIC ACID				222528				
TAURODEOXYCHOLATE				2733768				
GLYCODEOXYCHOLATE				3035026				
URSODEOXYCHOLIC ACID				31401				
TAUROCHENODEOXYCHOLIC ACID				387316				
TAUROLITHOCHOLATE				439763				
HYODEOXYCHOLIC ACID				5283820				
OMEGA-MURICHOLIC ACID				5283851				
ALPHA-MURICHOLIC ACID				5283852				
BETA-MURICHOLIC ACID				5283853				
TAUROCHOLIC ACID				6675				
HYOCHOLIC ACID				92805				
TAUROURSODEOXYCHOLIC ACID				9848818				
LITHOCHOLIC ACID				9903				
METABOLITES_END
