#METABOLOMICS WORKBENCH juliehaines_20251202_073101 DATATRACK_ID:6801 STUDY_ID:ST004414 ANALYSIS_ID:AN007384 PROJECT_ID:PR002788
VERSION             	1
CREATED_ON             	December 2, 2025, 10:17 am
#PROJECT
PR:PROJECT_TITLE                 	Altered Hepatic Metabolism in Down Syndrome
PR:PROJECT_SUMMARY               	Trisomy 21 (T21) gives rise to Down syndrome (DS), the most commonly occurring
PR:PROJECT_SUMMARY               	chromosomal abnormality in humans. T21 affects nearly every organ and tissue
PR:PROJECT_SUMMARY               	system in the body, predisposing individuals with DS to congenital heart
PR:PROJECT_SUMMARY               	defects, autoimmunity, and Alzheimer’s disease, among other co-occurring
PR:PROJECT_SUMMARY               	conditions. Here, using multi-omic analysis of plasma from more than 400 people,
PR:PROJECT_SUMMARY               	we report broad metabolic changes in the population with DS typified by
PR:PROJECT_SUMMARY               	increased bile acid levels and protein signatures of liver dysfunction. In a
PR:PROJECT_SUMMARY               	mouse model of DS, we demonstrate conservation of perturbed bile acid metabolism
PR:PROJECT_SUMMARY               	accompanied by liver pathology. Bulk RNA-sequencing revealed widespread impacts
PR:PROJECT_SUMMARY               	of the Dp16 model on hepatic metabolism and inflammation, while single-cell
PR:PROJECT_SUMMARY               	transcriptomics highlighted cell types associated with these observations.
PR:PROJECT_SUMMARY               	Modulation of dietary fat profoundly impacted gene expression, bile acids, and
PR:PROJECT_SUMMARY               	liver pathology. Overall, these data represent evidence for altered hepatic
PR:PROJECT_SUMMARY               	metabolism in DS that could be modulated by diet.
PR:INSTITUTE                     	University of Colorado Anschutz Medical Campus
PR:LABORATORY                    	Lab of Angelo D'Alessandro in collaboration with labs of Kelly Sullivan and
PR:LABORATORY                    	Joaquin Espinosa
PR:LAST_NAME                     	Haines
PR:FIRST_NAME                    	Julie
PR:ADDRESS                       	12801 E 17th Ave, Room 1303, Aurora, Colorado, 80045, USA
PR:EMAIL                         	julie.haines@cuanschutz.edu
PR:PHONE                         	3037243339
#STUDY
ST:STUDY_TITLE                   	Plasma metabolomics characterization of the impact of high fat diet on the Down
ST:STUDY_TITLE                   	syndrome mouse model Dp16 versus WT mice
ST:STUDY_SUMMARY                 	WT or Dp16 mice were fed control or high-fat diet for 8 weeks beginning at 28
ST:STUDY_SUMMARY                 	days of age. Plasma was obtained at sacrifice and metabolites and oxylipins were
ST:STUDY_SUMMARY                 	measured by mass spectrometry. HFD-fed Dp16 animals revealed a strong
ST:STUDY_SUMMARY                 	dysregulation in bile acid metabolism not seen in HFD-fed WT animals.
ST:INSTITUTE                     	University of Colorado Anschutz Medical Campus
ST:LAST_NAME                     	Haines
ST:FIRST_NAME                    	Julie
ST:ADDRESS                       	12801 E 17th Ave, Room 1303, Aurora, Colorado, 80045, USA
ST:EMAIL                         	julie.haines@cuanschutz.edu
ST:PHONE                         	3037243339
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:GENDER                        	Male and female
#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           	-	1	Genotype:Dp16 | Diet:HFD | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-1 .raw
SUBJECT_SAMPLE_FACTORS           	-	2	Genotype:WT | Diet:HFD | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-2 .raw
SUBJECT_SAMPLE_FACTORS           	-	3	Genotype:Dp16 | Diet:HFD | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-3 .raw
SUBJECT_SAMPLE_FACTORS           	-	4	Genotype:WT | Diet:HFD | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-4 .raw
SUBJECT_SAMPLE_FACTORS           	-	5	Genotype:Dp16 | Diet:HFD | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-5 .raw
SUBJECT_SAMPLE_FACTORS           	-	6	Genotype:Dp16 | Diet:Control | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-6 .raw
SUBJECT_SAMPLE_FACTORS           	-	7	Genotype:Dp16 | Diet:Control | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-7 .raw
SUBJECT_SAMPLE_FACTORS           	-	8	Genotype:WT | Diet:Control | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-8 .raw
SUBJECT_SAMPLE_FACTORS           	-	9	Genotype:Dp16 | Diet:HFD | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-9 .raw
SUBJECT_SAMPLE_FACTORS           	-	10	Genotype:Dp16 | Diet:HFD | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-10 .raw
SUBJECT_SAMPLE_FACTORS           	-	11	Genotype:WT | Diet:HFD | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-11 .raw
SUBJECT_SAMPLE_FACTORS           	-	12	Genotype:Dp16 | Diet:HFD | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-12 .raw
SUBJECT_SAMPLE_FACTORS           	-	13	Genotype:Dp16 | Diet:HFD | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-13 .raw
SUBJECT_SAMPLE_FACTORS           	-	14	Genotype:Dp16 | Diet:HFD | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-14 .raw
SUBJECT_SAMPLE_FACTORS           	-	15	Genotype:WT | Diet:HFD | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-15 .raw
SUBJECT_SAMPLE_FACTORS           	-	16	Genotype:WT | Diet:HFD | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-16 .raw
SUBJECT_SAMPLE_FACTORS           	-	17	Genotype:Dp16 | Diet:Control | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-17 .raw
SUBJECT_SAMPLE_FACTORS           	-	18	Genotype:Dp16 | Diet:Control | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-18 .raw
SUBJECT_SAMPLE_FACTORS           	-	19	Genotype:WT | Diet:Control | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-19 .raw
SUBJECT_SAMPLE_FACTORS           	-	20	Genotype:Dp16 | Diet:Control | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-20 .raw
SUBJECT_SAMPLE_FACTORS           	-	21	Genotype:Dp16 | Diet:Control | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-21 .raw
SUBJECT_SAMPLE_FACTORS           	-	22	Genotype:Dp16 | Diet:Control | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-22 .raw
SUBJECT_SAMPLE_FACTORS           	-	23	Genotype:WT | Diet:Control | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-23 .raw
SUBJECT_SAMPLE_FACTORS           	-	24	Genotype:WT | Diet:Control | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-24 .raw
SUBJECT_SAMPLE_FACTORS           	-	25	Genotype:WT | Diet:Control | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-25 .raw
SUBJECT_SAMPLE_FACTORS           	-	26	Genotype:WT | Diet:HFD | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-26 .raw
SUBJECT_SAMPLE_FACTORS           	-	27	Genotype:Dp16 | Diet:HFD | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-27 .raw
SUBJECT_SAMPLE_FACTORS           	-	28	Genotype:WT | Diet:HFD | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-28 .raw
SUBJECT_SAMPLE_FACTORS           	-	29	Genotype:WT | Diet:HFD | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-29 .raw
SUBJECT_SAMPLE_FACTORS           	-	30	Genotype:Dp16 | Diet:HFD | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-30 .raw
SUBJECT_SAMPLE_FACTORS           	-	31	Genotype:WT | Diet:HFD | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-31 .raw
SUBJECT_SAMPLE_FACTORS           	-	32	Genotype:Dp16 | Diet:HFD | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-32 .raw
SUBJECT_SAMPLE_FACTORS           	-	33	Genotype:WT | Diet:HFD | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-33 .raw
SUBJECT_SAMPLE_FACTORS           	-	34	Genotype:WT | Diet:HFD | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-34 .raw
SUBJECT_SAMPLE_FACTORS           	-	35	Genotype:Dp16 | Diet:HFD | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-35 .raw
SUBJECT_SAMPLE_FACTORS           	-	36	Genotype:Dp16 | Diet:HFD | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-36 .raw
SUBJECT_SAMPLE_FACTORS           	-	37	Genotype:WT | Diet:Control | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-37 .raw
SUBJECT_SAMPLE_FACTORS           	-	38	Genotype:WT | Diet:HFD | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-38 .raw
SUBJECT_SAMPLE_FACTORS           	-	39	Genotype:WT | Diet:HFD | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-39 .raw
SUBJECT_SAMPLE_FACTORS           	-	40	Genotype:WT | Diet:Control | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-40 .raw
SUBJECT_SAMPLE_FACTORS           	-	41	Genotype:WT | Diet:Control | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-41 .raw
SUBJECT_SAMPLE_FACTORS           	-	42	Genotype:Dp16 | Diet:Control | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-42 .raw
SUBJECT_SAMPLE_FACTORS           	-	43	Genotype:WT | Diet:Control | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-43 .raw
SUBJECT_SAMPLE_FACTORS           	-	44	Genotype:Dp16 | Diet:Control | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-44 .raw
SUBJECT_SAMPLE_FACTORS           	-	45	Genotype:WT | Diet:Control | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-45 .raw
SUBJECT_SAMPLE_FACTORS           	-	46	Genotype:Dp16 | Diet:Control | Sample source:Plasma	RAW_FILE_NAME(Raw file name)=CA24_35-46 .raw
#COLLECTION
CO:COLLECTION_SUMMARY            	Blood was collected from mice via a cardiac puncture post euthanasia into
CO:COLLECTION_SUMMARY            	lithium heparin tubes (Sarstedt). Plasma was isolated from whole blood via
CO:COLLECTION_SUMMARY            	centrifugation for 15 minutes at 700g, then the supernatant was isolated and
CO:COLLECTION_SUMMARY            	spun again for 15 minutes at 2100g.
CO:SAMPLE_TYPE                   	Blood (plasma)
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	WT or Dp16 mice had ad libitum access to either a low-fat diet (6 kcal% fat,
TR:TREATMENT_SUMMARY             	D12450J, Research Diets, New Brunswick, NJ) or high-fat diet (60 kcal% fat,
TR:TREATMENT_SUMMARY             	D12492, Research Diets) for 8 weeks, beginning at 28 days of age.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Plasma specimens were thawed on ice then a 10 µL aliquot was diluted with 240 µL
SP:SAMPLEPREP_SUMMARY            	cold 5:3:2 methanol:acetonitrile:water. Samples were vortexed for 30 minutes at
SP:SAMPLEPREP_SUMMARY            	4 degrees. Insoluble material was then pelleted by centrifugation (18,000 g, 10
SP:SAMPLEPREP_SUMMARY            	min) then supernatants were collected.
SP:PROCESSING_STORAGE_CONDITIONS 	4℃
SP:EXTRACT_STORAGE               	-80℃
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Negative C18 oxylipins
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Waters ACQUITY UPLC BEH C18 (100 x 2.1 mm, 1.7 µm)
CH:SOLVENT_A                     	20% water/80% acetonitrile; 5 mM ammonium acetate
CH:SOLVENT_B                     	80% isopropanol/15% acetonitrile/5% water; 5 mM ammonium acetate
CH:FLOW_GRADIENT                 	0-0.5 min 0% B, 0.5-1 min 0-25% B, 1-2.5 min increase to 40% B, 2.5-2.6 min
CH:FLOW_GRADIENT                 	increase to 55% B, 2.6-4.5 min increase to 70% B, 4.5-4.6 min increase to 100%
CH:FLOW_GRADIENT                 	B, 4.6-6 min hold at 100% B, 6-6.1 min decrease to 0% B, 6.1-7 min hold at 0% B
CH:FLOW_RATE                     	0.35 ml/min
CH:COLUMN_TEMPERATURE            	60℃
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	NEGATIVE
MS:MS_COMMENTS                   	The mass spectrometer scanned using full MS from 100-800 m/z at 70,000
MS:MS_COMMENTS                   	resolution. Electrospray ionization was achieved with 45 Arb sheath gas, 15 Arb
MS:MS_COMMENTS                   	auxiliary gas, and 4 kV spray voltage. Calibration was performed prior to the
MS:MS_COMMENTS                   	run using Pierce Negative Ion Calibration Solutions (Thermo Fisher Scientific).
MS:MS_COMMENTS                   	Run order of samples was randomized and technical replicates were injected after
MS:MS_COMMENTS                   	every 10 samples to assess quality control.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	peak area
MS_METABOLITE_DATA_START
Samples	8	19	23	24	25	37	40	41	43	45	2	4	11	15	16	26	28	29	31	33	34	38	39	6	7	17	18	20	21	22	42	44	46	1	3	5	9	10	12	13	14	27	30	32	35	36
Factors	Genotype:WT | Diet:Control | Sample source:Plasma	Genotype:WT | Diet:Control | Sample source:Plasma	Genotype:WT | Diet:Control | Sample source:Plasma	Genotype:WT | Diet:Control | Sample source:Plasma	Genotype:WT | Diet:Control | Sample source:Plasma	Genotype:WT | Diet:Control | Sample source:Plasma	Genotype:WT | Diet:Control | Sample source:Plasma	Genotype:WT | Diet:Control | Sample source:Plasma	Genotype:WT | Diet:Control | Sample source:Plasma	Genotype:WT | Diet:Control | Sample source:Plasma	Genotype:WT | Diet:HFD | Sample source:Plasma	Genotype:WT | Diet:HFD | Sample source:Plasma	Genotype:WT | Diet:HFD | Sample source:Plasma	Genotype:WT | Diet:HFD | Sample source:Plasma	Genotype:WT | Diet:HFD | Sample source:Plasma	Genotype:WT | Diet:HFD | Sample source:Plasma	Genotype:WT | Diet:HFD | Sample source:Plasma	Genotype:WT | Diet:HFD | Sample source:Plasma	Genotype:WT | Diet:HFD | Sample source:Plasma	Genotype:WT | Diet:HFD | Sample source:Plasma	Genotype:WT | Diet:HFD | Sample source:Plasma	Genotype:WT | Diet:HFD | Sample source:Plasma	Genotype:WT | Diet:HFD | Sample source:Plasma	Genotype:Dp16 | Diet:Control | Sample source:Plasma	Genotype:Dp16 | Diet:Control | Sample source:Plasma	Genotype:Dp16 | Diet:Control | Sample source:Plasma	Genotype:Dp16 | Diet:Control | Sample source:Plasma	Genotype:Dp16 | Diet:Control | Sample source:Plasma	Genotype:Dp16 | Diet:Control | Sample source:Plasma	Genotype:Dp16 | Diet:Control | Sample source:Plasma	Genotype:Dp16 | Diet:Control | Sample source:Plasma	Genotype:Dp16 | Diet:Control | Sample source:Plasma	Genotype:Dp16 | Diet:Control | Sample source:Plasma	Genotype:Dp16 | Diet:HFD | Sample source:Plasma	Genotype:Dp16 | Diet:HFD | Sample source:Plasma	Genotype:Dp16 | Diet:HFD | Sample source:Plasma	Genotype:Dp16 | Diet:HFD | Sample source:Plasma	Genotype:Dp16 | Diet:HFD | Sample source:Plasma	Genotype:Dp16 | Diet:HFD | Sample source:Plasma	Genotype:Dp16 | Diet:HFD | Sample source:Plasma	Genotype:Dp16 | Diet:HFD | Sample source:Plasma	Genotype:Dp16 | Diet:HFD | Sample source:Plasma	Genotype:Dp16 | Diet:HFD | Sample source:Plasma	Genotype:Dp16 | Diet:HFD | Sample source:Plasma	Genotype:Dp16 | Diet:HFD | Sample source:Plasma	Genotype:Dp16 | Diet:HFD | Sample source:Plasma
Chenodeoxycholic acid	120552	108265	98467	24004	40954	33207	62300	114075	86982	24661	32859	26865	5186	18599	38090	43462	43240	48896	35425	1268417	22016	8994	32898	1138001	34594	156324	93996	75828	27754	14744	50053	57253	1328890	2121270	1127910	419694	263546	414826	27545	1675188	998091	1438759	65063	11000	28890	1629596
Cholic acid	1853808	2209944	30699440	316116	1027429	3226706	67919016	3321725	21898118	250970	685074	1047015	201249	170739	2166796	1301630	1770143	5279806	484785	69174336	195317	210741	277488	20338418	367035	8646118	2839101	1391412	417273	252019	1173284	1900390	33055338	85285432	69652544	9536177	1814747	14794259	542968	49521964	52541796	94067992	3319767	284537	360338	3669160
Deoxycholic acid	1707489	1464410	713306	216280	1318496	858138	667693	1188496	618776	435752	950328	1824494	373674	686768	986880	1033231	920333	2788568	1503082	9795555	866208	305553	1154883	6428975	422023	2559466	2577232	1387107	188668	132347	348167	1166954	1451226	16409941	10022849	14021387	7236680	9618663	399298	18908054	17303782	17742416	2643764	1322431	2085389	14911221
Glycochenodeoxycholic acid	0	714	39366	0	928	1685	55071	933	61637	880	0	0	0	0	0	0	0	39503	0	16758	0	0	890	13299	0	1846	4655	1056	0	0	826	843	94235	100489	41952	15565	3536	5738	0	59922	13699	40693	847	12863	1857	3329
Glycocholic acid	3704	4952	470667	0	4741	119517	1604507	5255	1557620	0	6749	29534	688	7029	10440	5748	10628	2079351	6455	673175	6708	7723	105427	70780	6487	62477	45412	20027	5686	4225	8464	43666	103548	3396871	1032873	296632	57500	188277	44056	1750702	683981	1096101	76292	624413	12939	44707
Glycodeoxycholic acid	1873	3496	25187	648	3808	2828	86236	1815	18505	929	0	1351	970	723	3054	1406	3485	37304	2928	11764	1477	647	3964	3040	924	3908	2965	2763	1477	763	923	957	11654	27927	20494	5024	2647	0	0	52906	45894	9244	11165	3742	1316	2846
Glycolithocholic acid	6055	9681	3348	3710	12666	9729	3617	2706	7774	5416	3296	6082	3791	3702	3661	1517	2404	8362	5858	6867	3120	4087	3529	5839	3730	8805	17157	10080	4451	2919	5098	4747	12074	4837	4693	9421	2952	2342	2116	4883	4498	12814	7749	4798	7386	7599
Glycoursodeoxycholic acid	0	0	36274	0	688	1870	68618	0	48919	0	0	674	0	0	695	0	0	61071	669	11224	0	0	1937	6247	0	1361	1270	0	0	0	0	0	2765	34543	18923	12819	2564	3863	0	32698	14382	16202	1509	10772	0	5238
Lithocholic acid	6057	3720	2673	2081	8774	1858	0	3387	2253	0	2397	12144	4510	2738	12593	4993	3742	22092	0	34428	4499	2611	8831	26259	2893	3652	3534	3548	0	0	7872	11042	7757	72226	45203	82525	18238	17015	0	101616	45195	98265	14594	2710	7647	90435
Muricholic acid	568858	535318	6107546	127225	547036	486920	14013480	993158	2478730	78605	115205	315731	24542	37271	136097	165395	96348	771459	168614	9181086	57171	17994	68290	4794659	196021	1117270	1023478	351272	144149	90809	115031	181675	23336784	20489496	11869364	6268045	2137787	2427768	57832	6489081	8185717	7737935	594011	184350	245409	5634460
Taurocholic acid	182704	311916	188223280	154403	345631	19035830	256273936	522454	201465984	80903	622445	1363762	329183	994838	260048	132783	340131	228369040	187440	69048920	446001	271894	10026101	11014781	227484	6458396	5998354	634352	289290	469319	722593	3224903	22420726	188925136	47304684	71095568	67072864	113188568	7094894	112817496	52307460	134154496	1106179	94141440	1734142	40233068
Taurolithocholic acid	3119	4050	435558	0	6185	17656	426166	1971	327375	1384	5042	6129	2838	3151	5484	3514	3972	514926	1937	62536	4157	3125	15333	74341	922	13041	11957	1072	671	733	2020	6390	52588	237796	94790	173285	41947	80533	10389	177232	79430	120922	6969	72348	7236	100344
Tauromuricholic Acid	382507	412106	272712800	269234	546819	15442144	346171872	691959	199699888	120815	512735	1357651	352691	695335	409781	335085	490229	246632320	277405	81972040	303518	237767	3374503	21411944	307596	6240922	7203330	476502	589718	636160	614705	3103872	59428324	164646640	101961856	84633432	79675808	108723304	5373929	102753144	53274028	120868896	1433948	74804840	1400571	53386252
Taurochenodeoxycholic acid	76617	50347	20629938	20721	71024	679790	16747629	42509	22577888	21461	80967	123273	36673	85180	46191	66062	151909	18561346	32509	5078338	51081	39632	448658	2811057	66653	800807	436869	72377	53931	71000	105639	284319	5357610	15412881	4273760	12130933	4511784	6511192	547922	7318791	3231979	9661663	128464	6043588	377058	3874904
Taurodeoxycholic acid	85725	114722	21405882	21831	173849	1168432	25233136	66167	13700945	48408	310204	362141	81631	310489	195103	119003	261318	22618658	118217	3412853	278520	131707	1163258	2028726	79238	878984	627515	229166	49242	52712	69388	275003	0	13836488	3252027	7470317	4582558	6511192	572028	12518523	4591553	6370966	526578	4357659	725348	3231067
Tauroursodeoxycholic acid	80235	50347	20629938	20721	71024	679790	16747629	64391	22577888	21461	80967	123273	36673	85180	46191	28557	66831	18561346	32509	5078338	51081	39632	448658	2811057	66653	800807	436869	72377	53931	71000	105639	284319	5357610	15412881	4273760	12130933	3394278	4514827	511116	7318791	3093388	9661663	128464	6043588	188560	3874904
Ursodeoxycholic acid	60718	64132	18059	2655	65887	31086	71683	37908	42056	7013	13958	13828	7985	22758	22413	45677	43378	278173	102479	705802	67276	15130	45992	241341	12175	65910	133249	86553	5920	4462	9661	31823	85365	828006	499726	189927	218735	341077	6960	575659	412276	1320669	170721	72790	83893	1086848
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG ID	m/z	r.t.
Chenodeoxycholic acid	C02528	391.285278	4.167
Cholic acid	C00695	407.279877	3.808
Deoxycholic acid	C04483	391.285248	4.235
Glycochenodeoxycholic acid	C05466	448.309998	3.82
Glycocholic acid	C01921	464.301147	3.314
Glycodeoxycholic acid	Label22	448.310455	3.932
Glycolithocholic acid	label03	432.319824	4.129
Glycoursodeoxycholic acid	Label24	448.307281	3.147
Lithocholic acid	Label152	375.290039	4.653
Muricholic acid	C17726	407.279999	3.385
Taurocholic acid	C05122	514.284119	2.853
Taurolithocholic acid	C02592	482.2948	3.814
Tauromuricholic Acid	C21124703	514.284119	2.361
Taurochenodeoxycholic acid	C05465	498.289276	3.386
Taurodeoxycholic acid	C05463	498.289307	3.534
Tauroursodeoxycholic acid	C16868	498.289398	3.369
Ursodeoxycholic acid	C07880	391.285278	3.901
METABOLITES_END
#END