#METABOLOMICS WORKBENCH juliehaines_20251202_062515 DATATRACK_ID:6799 STUDY_ID:ST004412 ANALYSIS_ID:AN007378 PROJECT_ID:PR002788
VERSION             	1
CREATED_ON             	December 2, 2025, 6:57 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 lipidomics characterization of mouse models of Down syndrome Dp16 and
ST:STUDY_TITLE                   	Dp16-2xIfnrs versus WT mice
ST:STUDY_SUMMARY                 	Lipidomics of plasma at baseline from adult mice comparing WT, the Dp16 Down
ST:STUDY_SUMMARY                 	syndrome mouse model, and Dp16-2xIfnrs, where genome editing has been utilized
ST:STUDY_SUMMARY                 	to correct the dosage of the Ifnr locus within a mouse model of DS.
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           	-	F2-51-02-	Chromosome 21 status:Dp16 | Sex:Female | Sample source:plasma	RAW_FILE_NAME(raw file name)=F2-51-02.raw
SUBJECT_SAMPLE_FACTORS           	-	F2-51-03-	Chromosome 21 status:Dp16 | Sex:Female | Sample source:plasma	RAW_FILE_NAME(raw file name)=F2-51-03.raw
SUBJECT_SAMPLE_FACTORS           	-	F2-51-04-	Chromosome 21 status:Dp16 | Sex:Female | Sample source:plasma	RAW_FILE_NAME(raw file name)=F2-51-04.raw
SUBJECT_SAMPLE_FACTORS           	-	F2-51-05-	Chromosome 21 status:Dp16 | Sex:Female | Sample source:plasma	RAW_FILE_NAME(raw file name)=F2-51-05.raw
SUBJECT_SAMPLE_FACTORS           	-	F2-51-06-	Chromosome 21 status:Dp16 | Sex:Female | Sample source:plasma	RAW_FILE_NAME(raw file name)=F2-51-06.raw
SUBJECT_SAMPLE_FACTORS           	-	F2-51-07-	Chromosome 21 status:Dp16 | Sex:Male | Sample source:plasma	RAW_FILE_NAME(raw file name)=F2-51-07.raw
SUBJECT_SAMPLE_FACTORS           	-	F2-51-08-	Chromosome 21 status:Dp16 | Sex:Male | Sample source:plasma	RAW_FILE_NAME(raw file name)=F2-51-08.raw
SUBJECT_SAMPLE_FACTORS           	-	F2-51-09-	Chromosome 21 status:Dp16 | Sex:Male | Sample source:plasma	RAW_FILE_NAME(raw file name)=F2-51-09.raw
SUBJECT_SAMPLE_FACTORS           	-	F2-51-10-	Chromosome 21 status:Dp16 | Sex:Male | Sample source:plasma	RAW_FILE_NAME(raw file name)=F2-51-10.raw
SUBJECT_SAMPLE_FACTORS           	-	F2-51-11-	Chromosome 21 status:Dp16 | Sex:Male | Sample source:plasma	RAW_FILE_NAME(raw file name)=F2-51-11.raw
SUBJECT_SAMPLE_FACTORS           	-	F2-51-12-	Chromosome 21 status:Dp16 | Sex:Male | Sample source:plasma	RAW_FILE_NAME(raw file name)=F2-51-12.raw
SUBJECT_SAMPLE_FACTORS           	-	F2-51-13-	Chromosome 21 status:Dp16 | Sex:Male | Sample source:plasma	RAW_FILE_NAME(raw file name)=F2-51-13.raw
SUBJECT_SAMPLE_FACTORS           	-	F2-51-14-	Chromosome 21 status:Dp16-2xIfnrs | Sex:Female | Sample source:plasma	RAW_FILE_NAME(raw file name)=F2-51-14.raw
SUBJECT_SAMPLE_FACTORS           	-	F2-51-15-	Chromosome 21 status:Dp16-2xIfnrs | Sex:Female | Sample source:plasma	RAW_FILE_NAME(raw file name)=F2-51-15.raw
SUBJECT_SAMPLE_FACTORS           	-	F2-51-16-	Chromosome 21 status:Dp16-2xIfnrs | Sex:Female | Sample source:plasma	RAW_FILE_NAME(raw file name)=F2-51-16.raw
SUBJECT_SAMPLE_FACTORS           	-	F2-51-17-	Chromosome 21 status:Dp16-2xIfnrs | Sex:Female | Sample source:plasma	RAW_FILE_NAME(raw file name)=F2-51-17.raw
SUBJECT_SAMPLE_FACTORS           	-	F2-51-18-	Chromosome 21 status:Dp16-2xIfnrs | Sex:Female | Sample source:plasma	RAW_FILE_NAME(raw file name)=F2-51-18.raw
SUBJECT_SAMPLE_FACTORS           	-	F2-51-19-	Chromosome 21 status:Dp16-2xIfnrs | Sex:Male | Sample source:plasma	RAW_FILE_NAME(raw file name)=F2-51-19.raw
SUBJECT_SAMPLE_FACTORS           	-	F2-51-20-	Chromosome 21 status:Dp16-2xIfnrs | Sex:Male | Sample source:plasma	RAW_FILE_NAME(raw file name)=F2-51-20.raw
SUBJECT_SAMPLE_FACTORS           	-	F2-51-21-	Chromosome 21 status:Dp16-2xIfnrs | Sex:Male | Sample source:plasma	RAW_FILE_NAME(raw file name)=F2-51-21.raw
SUBJECT_SAMPLE_FACTORS           	-	F2-51-22-	Chromosome 21 status:Dp16-2xIfnrs | Sex:Male | Sample source:plasma	RAW_FILE_NAME(raw file name)=F2-51-22.raw
SUBJECT_SAMPLE_FACTORS           	-	F2-51-23-	Chromosome 21 status:Dp16-2xIfnrs | Sex:Male | Sample source:plasma	RAW_FILE_NAME(raw file name)=F2-51-23.raw
SUBJECT_SAMPLE_FACTORS           	-	F2-51-24-	Chromosome 21 status:WT | Sex:Female | Sample source:plasma	RAW_FILE_NAME(raw file name)=F2-51-24.raw
SUBJECT_SAMPLE_FACTORS           	-	F2-51-25-	Chromosome 21 status:WT | Sex:Female | Sample source:plasma	RAW_FILE_NAME(raw file name)=F2-51-25.raw
SUBJECT_SAMPLE_FACTORS           	-	F2-51-26-	Chromosome 21 status:WT | Sex:Female | Sample source:plasma	RAW_FILE_NAME(raw file name)=F2-51-26.raw
SUBJECT_SAMPLE_FACTORS           	-	F2-51-27-	Chromosome 21 status:WT | Sex:Female | Sample source:plasma	RAW_FILE_NAME(raw file name)=F2-51-27.raw
SUBJECT_SAMPLE_FACTORS           	-	F2-51-28-	Chromosome 21 status:WT | Sex:Female | Sample source:plasma	RAW_FILE_NAME(raw file name)=F2-51-28.raw
SUBJECT_SAMPLE_FACTORS           	-	F2-51-29-	Chromosome 21 status:WT | Sex:Male | Sample source:plasma	RAW_FILE_NAME(raw file name)=F2-51-29.raw
SUBJECT_SAMPLE_FACTORS           	-	F2-51-30-	Chromosome 21 status:WT | Sex:Male | Sample source:plasma	RAW_FILE_NAME(raw file name)=F2-51-30.raw
SUBJECT_SAMPLE_FACTORS           	-	F2-51-31-	Chromosome 21 status:WT | Sex:Male | Sample source:plasma	RAW_FILE_NAME(raw file name)=F2-51-31.raw
SUBJECT_SAMPLE_FACTORS           	-	F2-51-32-	Chromosome 21 status:WT | Sex:Male | Sample source:plasma	RAW_FILE_NAME(raw file name)=F2-51-32.raw
SUBJECT_SAMPLE_FACTORS           	-	F2-51-33-	Chromosome 21 status:WT | Sex:Male | Sample source:plasma	RAW_FILE_NAME(raw file name)=F2-51-33.raw
#COLLECTION
CO:COLLECTION_SUMMARY            	Blood was collected from WT, Dp16, or Dp16-2xIfnrs mice via a cardiac puncture
CO:COLLECTION_SUMMARY            	post euthanasia into lithium heparin tubes (Sarstedt). Plasma was isolated from
CO:COLLECTION_SUMMARY            	whole blood via centrifugation for 15 minutes at 700g, then the supernatant was
CO:COLLECTION_SUMMARY            	isolated and spun again for 15 minutes at 2100g.
CO:SAMPLE_TYPE                   	Blood (plasma)
CO:STORAGE_CONDITIONS            	-80℃
#TREATMENT
TR:TREATMENT_SUMMARY             	No treatments were performed for this lipidomics study. The Dp16-2xIfnrs mouse
TR:TREATMENT_SUMMARY             	model was previously described in PMID 37277650.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Plasma specimens were thawed on ice then a 10 uL aliquot was diluted with 240 uL
SP:SAMPLEPREP_SUMMARY            	cold methanol. Samples were vortexed for 30 minutes at 4 degrees. Insoluble
SP:SAMPLEPREP_SUMMARY            	material was then pelleted by centrifugation (18,000 g, 10 min) then
SP:SAMPLEPREP_SUMMARY            	supernatants were diluted 1:1 with 5 mM ammonium acetate.
SP:PROCESSING_STORAGE_CONDITIONS 	4℃
SP:EXTRACT_STORAGE               	-80℃
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Negative C18 17 min lipidomics
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Waters ACQUITY UPLC HSS T3 (150 x 2.1mm,1.8um)
CH:SOLVENT_A                     	75% water/25% acetonitrile; 5 mM ammonium acetate
CH:SOLVENT_B                     	50% isopropanol, 45% acetonitrile and 5 mM ammonium acetate
CH:FLOW_GRADIENT                 	0-1 min 25% B and 0.3 ml/min; 1-2 min 25-50% B and 0.3 mL/min; 2–8 min
CH:FLOW_GRADIENT                 	50–90% B and 0.3 mL/min; 8–10 min 90–99% B and 0.3 mL/min; 10–14 min
CH:FLOW_GRADIENT                 	hold at 99% B and 0.3 mL/min; 14–14.1 min 99–25% B and 0.3 mL/min;
CH:FLOW_GRADIENT                 	14.1–16.9 min hold at 25% B and 0.4 mL/min; 16.9–17 min hold at 25% B and
CH:FLOW_GRADIENT                 	resume flow of 0.3 mL/min
CH:FLOW_RATE                     	0.3-0.4 ml/min
CH:COLUMN_TEMPERATURE            	45
CH:SAMPLE_INJECTION              	10 uL
#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 Q Exactive was run independently in positive and negative ion mode, scanning
MS:MS_COMMENTS                   	using full MS from 125-1500 m/z at 70,000 resolution and top 10 data-dependent
MS:MS_COMMENTS                   	MS2 at 17,500 resolution. Electrospray ionization was achieved with 45 Arb
MS:MS_COMMENTS                   	sheath gas, 25 Arb auxiliary gas, and 4 kV spray voltage. Calibration was
MS:MS_COMMENTS                   	performed prior to the run using the PierceTM Positive and Negative Ion
MS:MS_COMMENTS                   	Calibration Solutions (Thermo Fisher Scientific). Run order of samples was
MS:MS_COMMENTS                   	randomized and technical replicates were injected after every 4 samples to
MS:MS_COMMENTS                   	assess quality control.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	peak area
MS_METABOLITE_DATA_START
Samples	F2-51-02-	F2-51-03-	F2-51-04-	F2-51-05-	F2-51-06-	F2-51-07-	F2-51-08-	F2-51-09-	F2-51-10-	F2-51-11-	F2-51-12-	F2-51-13-	F2-51-14-	F2-51-15-	F2-51-16-	F2-51-17-	F2-51-18-	F2-51-19-	F2-51-20-	F2-51-21-	F2-51-22-	F2-51-23-	F2-51-24-	F2-51-25-	F2-51-26-	F2-51-27-	F2-51-28-	F2-51-29-	F2-51-30-	F2-51-31-	F2-51-32-	F2-51-33-
Factors	Chromosome 21 status:Dp16 | Sex:Female | Sample source:plasma	Chromosome 21 status:Dp16 | Sex:Female | Sample source:plasma	Chromosome 21 status:Dp16 | Sex:Female | Sample source:plasma	Chromosome 21 status:Dp16 | Sex:Female | Sample source:plasma	Chromosome 21 status:Dp16 | Sex:Female | Sample source:plasma	Chromosome 21 status:Dp16 | Sex:Male | Sample source:plasma	Chromosome 21 status:Dp16 | Sex:Male | Sample source:plasma	Chromosome 21 status:Dp16 | Sex:Male | Sample source:plasma	Chromosome 21 status:Dp16 | Sex:Male | Sample source:plasma	Chromosome 21 status:Dp16 | Sex:Male | Sample source:plasma	Chromosome 21 status:Dp16 | Sex:Male | Sample source:plasma	Chromosome 21 status:Dp16 | Sex:Male | Sample source:plasma	Chromosome 21 status:Dp16-2xIfnrs | Sex:Female | Sample source:plasma	Chromosome 21 status:Dp16-2xIfnrs | Sex:Female | Sample source:plasma	Chromosome 21 status:Dp16-2xIfnrs | Sex:Female | Sample source:plasma	Chromosome 21 status:Dp16-2xIfnrs | Sex:Female | Sample source:plasma	Chromosome 21 status:Dp16-2xIfnrs | Sex:Female | Sample source:plasma	Chromosome 21 status:Dp16-2xIfnrs | Sex:Male | Sample source:plasma	Chromosome 21 status:Dp16-2xIfnrs | Sex:Male | Sample source:plasma	Chromosome 21 status:Dp16-2xIfnrs | Sex:Male | Sample source:plasma	Chromosome 21 status:Dp16-2xIfnrs | Sex:Male | Sample source:plasma	Chromosome 21 status:Dp16-2xIfnrs | Sex:Male | Sample source:plasma	Chromosome 21 status:WT | Sex:Female | Sample source:plasma	Chromosome 21 status:WT | Sex:Female | Sample source:plasma	Chromosome 21 status:WT | Sex:Female | Sample source:plasma	Chromosome 21 status:WT | Sex:Female | Sample source:plasma	Chromosome 21 status:WT | Sex:Female | Sample source:plasma	Chromosome 21 status:WT | Sex:Male | Sample source:plasma	Chromosome 21 status:WT | Sex:Male | Sample source:plasma	Chromosome 21 status:WT | Sex:Male | Sample source:plasma	Chromosome 21 status:WT | Sex:Male | Sample source:plasma	Chromosome 21 status:WT | Sex:Male | Sample source:plasma
Lithocholic acid	54981	1352	41831	26530	24608	10863	8870	11586	5193	7686	6542	13145	8086	9198	13688	975	60225	11025	17439	28740	30543	38122	12667	3755	3081	13703	4637	809	1128	0	5513	867
Ursodeoxycholic acid	142516	0	110983	67466	95742	57875	0	17375	0	23400	0	39028	39927	0	99620	0	131088	0	20948	10762	58195	93100	8566	0	0	0	0	0	0	0	0	0
Chenodeoxycholic acid	743893	0	341072	276202	608475	242729	111107	0	0	136075	0	173354	206506	0	549516	0	721492	82282	143961	0	269022	241468	0	0	0	168872	33835	0	0	0	0	0
Deoxycholic acid	1825202	0	1112555	1354642	1018904	813835	726083	672164	474396	821782	701426	469385	613380	570805	746803	0	2039146	640773	1062520	1557403	1474694	2403172	705334	246049	102778	570374	256459	0	0	0	177232	0
Muricholic acid	2468600	24012	2348547	1770884	2604214	2039676	602319	341825	83722	509297	789084	1280032	748986	61786	2364467	16476	2394785	479664	504743	419515	1573459	2109304	271359	105723	30378	232675	135422	3401	25284	3949	50616	35039
Cholic acid	12794243	50391	8023877	8650617	7474392	8966305	4134465	1858559	455199	4654027	4768348	3606704	4818409	362055	6358286	68785	5742958	2815150	3733913	4274458	8037084	8812900	506397	509012	124558	1496026	277065	26242	188710	8946	524288	226135
Glycocholic acid	117008	0	87115	144921	74148	109754	43370	14328	11066	39527	32494	32934	37122	14744	60274	5356	73794	51629	62475	31595	89535	58940	54858	6677	568	12453	991	0	510	0	3126	0
Taurolithocholic acid	47599	0	25484	24903	13820	6858	2957	3565	2366	2971	4373	1155	7956	2742	6543	646	33340	6480	7249	4683	12400	8208	10125	0	0	736	0	0	0	0	0	0
Tauroursodeoxycholic acid	1219139	3497	624882	579604	409511	351801	172441	88073	106492	138504	136480	157079	359877	35554	288676	14794	514445	299311	237936	295038	275219	285509	496502	6395	3364	30848	6398	753	2702	658	3451	4253
Taurochenodeoxycholic acid	2814187	11083	984616	1560601	1035519	525301	251524	143408	185194	205547	131340	252856	637792	67456	637914	31541	797870	341353	530467	437250	486603	371122	1072458	23836	11046	76582	9837	4943	14601	4855	11566	8194
Taurodeoxycholic acid	6212120	19151	2725673	2284501	1576795	912627	506498	431680	546620	593097	286525	755725	711771	233462	1037491	105059	2109151	642011	1271778	886572	1163871	743778	2536445	81455	31480	142162	36998	16792	60495	16222	27219	19071
Taurocholic acid	52587668	129759	15391313	21115242	21050376	21574378	8883470	5735633	7482821	8569815	10068824	11557377	11056905	868734	9374465	651361	16665496	11804261	23281214	18562532	28575704	15953933	26820840	203580	115326	521446	86767	45658	89350	27899	133994	85399
Tauromuricholic acid	27353464	49422	13400708	14893887	13254227	15235695	8731707	2756875	2557837	3702728	7189412	6676211	12068143	327078	10008037	260532	12496731	7955400	6588386	7880280	13138363	9386591	18532746	114722	81509	315988	91982	13405	51199	17710	65952	48519
Palmitoleic acid (Hexadecenoic acid)	14800000	8542182	20500000	31200000	21200000	7487540	6934004	22600000	18800000	29900000	19400000	18900000	10400000	52200000	27200000	19600000	46700000	8950008	19000000	20000000	35500000	52100000	1304989	16700000	12800000	26400000	17100000	30600000	54400000	21400000	47900000	38600000
Palmitate (Hexadecanoic acid)	149000000	89000000	122000000	113000000	104000000	91000000	72500000	149000000	106000000	124000000	91900000	117000000	72400000	186000000	101000000	96500000	170000000	63900000	135000000	133000000	169000000	182000000	41700000	105000000	86900000	168000000	96900000	175000000	237000000	103000000	196000000	268000000
Oleic acid (Octadecenoic acid)	143000000	73600000	90200000	101000000	73700000	42900000	35400000	122000000	85900000	110000000	75500000	84200000	56100000	221000000	105000000	105000000	167000000	44400000	85200000	96300000	126000000	181000000	20400000	103000000	69900000	160000000	95500000	154000000	217000000	81300000	185000000	201000000
Myristoleic acid (Tetradecenoic acid)	170088	245813	446700	874116	607451	207326	183465	501972	249892	553836	585647	221914	494787	730751	593470	407150	1238829	212726	300539	403282	381638	1350519	62340	489322	273219	703067	403293	246179	466842	243678	465622	383421
Myristic acid (Tetradecanoic acid)	5690466	2718379	5207624	7008844	5137294	2662893	2498508	4957190	3285842	6209196	4760594	3407350	3945366	8476844	6843730	4189330	12300000	2565963	4878944	4832433	6217926	10200000	1153182	4505336	3035573	5972018	3666381	4831112	7040550	3907587	5782450	6135812
Stearic acid (Octadecanoic acid)	140000000	59100000	88300000	75300000	83800000	87000000	71500000	69100000	67500000	67700000	76100000	72300000	51800000	128000000	64800000	65300000	77700000	50500000	95900000	83100000	101000000	97200000	67500000	84800000	61400000	133000000	69500000	107000000	123000000	82600000	104000000	159000000
Lauric acid (Dodecanoic acid)	575179	352393	477493	752834	434733	313816	310560	543397	391184	518956	591170	378257	441038	762474	561671	390132	881261	420698	511922	561209	606778	822667	279397	436970	361892	567577	400951	555399	560123	453038	423166	522803
Linoleic Acid	75300000	52400000	76900000	60900000	67100000	43000000	39900000	150000000	79300000	102000000	70000000	83900000	49800000	124000000	71600000	59700000	146000000	47400000	76400000	88800000	147000000	196000000	15500000	92500000	52100000	133000000	68800000	111000000	191000000	54800000	131000000	224000000
g-Linolenic Acid (6-9-12-Octadecatrienoic acid)	4598918	3420074	5607204	5344086	5388248	2856410	2953616	11200000	5711744	7882952	5280472	5841400	3540596	9531481	6647098	5363978	11700000	3673963	6973272	6955010	11900000	14800000	1446393	5987224	3902499	8184510	5215512	6438126	16200000	4327824	9159143	16800000
Eicosapentaenoic acid	496183	759845	527248	533324	443237	474257	313283	912468	531322	684242	415229	596444	308224	1690721	364764	577108	695434	332303	434591	652699	819292	792380	138943	793846	453634	2139071	759484	1617618	2230828	521771	1853946	2143876
Dodecanedioic acid	32111	37002	41714	64406	43976	35756	25000	32571	36105	28736	41283	32472	40786	44020	39041	56259	41313	31695	46767	47161	47837	40213	35721	27146	37203	37251	34507	33286	29710	28876	31922	31494
Docosapentaenoic Acid	1688756	1079902	1174533	876115	1030952	1012772	937494	2823742	1049039	1530583	1084418	1317039	786576	2095094	1100050	815067	2347336	717270	1124459	1512397	1747487	2442380	632666	1121247	696402	2057516	915808	2177516	3513253	755654	3203077	4178001
Docosahexaenoic acid	10100000	9036500	7880376	6974626	6708694	6975438	4621100	17400000	6294146	9231812	5631994	8321134	4666728	18700000	7278188	7600766	14500000	4347318	6764802	9183919	12100000	15200000	2608323	13300000	6155844	30800000	8589417	16400000	24500000	4683636	22000000	28100000
Dihomo-g-linolenic acid	1687512	1606336	1611248	1215046	1113956	1381780	962654	3319293	1985544	2434753	1686670	2215592	767988	3700873	1012848	1291500	2203435	1150523	1793223	2479799	3275230	3089128	396059	2037631	1105684	3583783	1578566	4171253	7009810	1723007	5983890	8200106
Capric acid (Decanoic acid)	611577	364743	511171	170221	173895	204746	150375	700082	697599	242374	143877	268788	290576	631746	221579	153431	197765	196805	318185	413328	273632	403489	203639	172474	234324	458941	248821	755152	565988	153240	259369	809949
Arachidonic acid (5Z-8Z-11Z-14Z-Eicosatetraenoic acid)	14600000	15400000	11500000	7559776	8467865	7704138	7705804	25200000	10200000	10500000	5869168	13400000	6370350	27800000	9312402	8703138	16900000	6574024	11500000	13900000	17700000	23500000	5192126	19500000	8621237	43400000	12000000	23200000	35000000	6056126	32900000	40200000
Adrenic Acid (7Z-10Z-13Z-16Z-Docosatetraenoic Acid)	1596648	869534	1109027	1083205	1064383	1112659	874989	2315148	1121115	1836446	1305844	1297640	742957	1820439	1145201	1109449	2344950	898907	1166262	1630179	2050169	2688904	498109	1657765	894545	2506761	1289020	1922577	2959010	989164	2619756	4046545
Resolvin E1	13905	7667	19226	16581	11884	13990	10324	8020	4494	9517	7631	4042	8688	14737	10892	21293	18062	7094	5317	5970	11049	16404	9073	10299	11744	20214	13579	3944	7554	2317	4776	2098
Prostaglandin J2	9228	3275	10654	14260	10611	4682	4139	5849	5898	4063	4849	6663	4425	16151	9740	8779	15578	4168	6025	8833	10570	10998	3226	3943	4208	6646	9536	3907	4075	3521	4313	4999
Prostaglandin E2	23865	8779	11438	13223	6847	6373	9466	5483	1639	4979	2792	3126	9699	11157	24812	19901	18366	7511	4051	4191	4232	6370	9922	19609	19369	14989	30098	5644	4554	2013	4309	4383
Prostaglandin A2	79518	10958	59894	32957	21464	32533	42039	35802	16069	23436	9716	12992	33733	25570	70172	12982	41714	35033	19223	23409	13122	27158	24528	40737	18043	27926	63886	33882	25239	10817	15736	19992
Prostaglandin B2	14652	1858	34683	11211	6358	8602	2842	1014	5398	2448	641	2731	6872	6442	26191	6608	23059	9921	2196	3104	10437	5333	13097	4602	2781	7397	38152	4345	3430	2013	3859	2778
LPA(22:6)	18188	15720	24231	2979	6447	10161	8153	61511	31074	17334	3247	36298	9271	33909	5566	4947	10283	6123	35923	54414	55920	11776	5346	10245	4980	44349	4948	49872	55635	5117	42464	81511
LPA(20:4)	77462	55105	82116	16467	24073	41296	21171	201164	85412	66746	15586	150951	36036	124011	23759	23366	45143	25640	118811	165734	198048	29781	21831	37781	11148	111757	26533	124758	170927	14033	120943	158546
LPA(18:2)	89358	61022	175371	30029	38778	75689	57081	461594	230255	115080	29868	339739	51209	122287	37410	25896	54322	59530	302499	460309	489079	76080	37266	60614	4204	161147	34445	240855	279443	24858	153012	376168
LPA(18:1)	5485	8627	14576	1332	2868	2230	2385	40062	27059	11726	2821	36369	1843	25357	3506	3229	10391	3055	24254	31145	41147	6899	3727	4514	919	20683	5258	35844	41290	2403	32079	33776
LPA(18:0)	51240	56422	43692	34841	34728	44697	37562	64618	51608	44451	36650	53985	31211	76233	46860	48164	47612	35009	44615	62356	65860	51883	44061	72375	36360	70336	39276	73172	81914	43162	69343	70117
LPA(17:1)	328745	44997	33662	48919	38052	134065	92730	141644	33963	131562	32792	44434	27543	44383	32134	39932	38377	43234	58957	120272	65385	66503	40611	46458	33297	73253	31033	40751	41055	50479	33725	64468
LPA(16:1)	14384	16756	14658	6116	5861	8942	8655	16325	10500	10012	8747	14743	7011	18986	10982	9944	16170	7135	10853	11777	13740	17353	5700	15204	9246	20729	13551	14968	16724	5545	24018	19503
LPA(16:0)	195688	191379	150706	168722	153764	165924	132936	281671	186683	193638	156482	186794	126113	319076	168914	171363	244553	132545	169170	189706	252857	221380	104679	235093	153540	412049	184569	259333	364498	136161	330637	348241
LPA(14:0)	5815	3432	5040	7143	5972	3214	1333	6371	4705	7613	6139	5356	5848	8665	6426	4269	7220	2697	6239	5763	8077	10017	2194	4439	4490	4584	5623	6686	6725	2669	3651	7864
Leukotriene B4	8998	4526	7301	7088	6117	4040	4130	33480	4690	3869	2181	3751	8563	7242	13032	3973	7242	3340	2633	7060	10945	6541	5852	5854	12690	8211	12766	5664	33866	2137	24181	44139
9(S) HODE	125896	21558	44445	54912	36288	23456	31519	113358	92158	39079	29936	54094	30301	64815	51898	33035	70007	39261	101523	66868	132685	107518	28400	39222	33408	66578	32436	97001	160889	29732	61692	179074
13(S)HODE	158223	22091	58420	49147	44596	33283	38168	221929	85472	49679	25010	77189	40081	86077	72721	45831	67872	57225	150201	116246	215279	157142	43180	45659	49050	76150	41789	107056	162281	33392	86304	196198
15(S)-HETE	4228060	823488	1694942	794968	720800	1207070	1108704	4707014	1834258	1213524	11208	1961638	1128305	3039935	1104885	12704	1512360	1645179	2202499	2536983	5659912	2772905	1104947	94976	1700762	4184013	2571757	3333548	5542276	7434	4364022	5733934
13-14-dihydro-15-keto Prostaglandin D2	11371	8911	10427	11586	5537	6126	12175	11070	9200	2600	3218	4814	8045	9521	18624	19475	16749	2378	3055	2324	8237	12432	7080	5191	10223	12055	15145	5201	6483	4308	5551	7589
(±)12(13)-DiHOME	121761	24952	58965	51449	77768	81614	77469	199658	113709	67813	102132	110705	61073	48713	87536	38942	153722	80183	89730	108483	86992	310062	26137	61645	32574	61052	36613	57800	84025	40872	39911	91309
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG ID	Pathway/class	m/z	r.t.
Lithocholic acid	C03990	Bile acids	375.2911	6.29
Ursodeoxycholic acid	C07880	Bile acids	391.2868	3.07
Chenodeoxycholic acid	C02528	Bile acids	391.2867	3.51
Deoxycholic acid	C04483	Bile acids	391.2869	4.87
Muricholic acid	C17726	Bile acids	407.2810	2.61
Cholic acid	C00695	Bile acids	407.2810	3.56
Glycocholic acid	C01921	Bile acids	464.3023	2.69
Taurolithocholic acid	C02592	Bile acids	482.2956	4.41
Tauroursodeoxycholic acid	C16868	Bile acids	498.2905	1.87
Taurochenodeoxycholic acid	C05465	Bile acids	498.2905	2.50
Taurodeoxycholic acid	C05463	Bile acids	498.2904	3.67
Taurocholic acid	C05122	Bile acids	514.2850	2.86
Tauromuricholic acid	C17647	Bile acids	514.2851	1.68
Palmitoleic acid (Hexadecenoic acid)	C08362	Monounsaturated fatty acids	253.2173	7.93
Palmitate (Hexadecanoic acid)	C00249	Saturated Fatty acids	255.2329	9.06
Oleic acid (Octadecenoic acid)	C00712	Monounsaturated fatty acids	281.2488	9.30
Myristoleic acid (Tetradecenoic acid)	C08322	Monounsaturated fatty acids	225.1857	6.58
Myristic acid (Tetradecanoic acid)	C06424	Saturated Fatty acids	227.2013	7.57
Stearic acid (Octadecanoic acid)	C01530	Saturated Fatty acids	283.2644	10.30
Lauric acid (Dodecanoic acid)	C02679	Saturated Fatty acids	199.1699	5.92
Linoleic Acid	C01595	Polyunsaturated fatty acids	279.2332	8.34
g-Linolenic Acid (6-9-12-Octadecatrienoic acid)	C06426	Polyunsaturated fatty acids	277.2176	7.43
Eicosapentaenoic acid	C06428	Polyunsaturated fatty acids	301.2177	7.25
Dodecanedioic acid	C02678	Polyunsaturated fatty acids	229.1444	1.40
Docosapentaenoic Acid	C16513	Polyunsaturated fatty acids	329.2491	8.47
Docosahexaenoic acid	C06429	Polyunsaturated fatty acids	327.2334	7.69
Dihomo-g-linolenic acid	C03242	Polyunsaturated fatty acids	305.2490	8.76
Capric acid (Decanoic acid)	C01571	Polyunsaturated fatty acids	171.1382	4.18
Arachidonic acid (5Z-8Z-11Z-14Z-Eicosatetraenoic acid)	C00219	Polyunsaturated fatty acids	303.2334	8.10
Adrenic Acid (7Z-10Z-13Z-16Z-Docosatetraenoic Acid)	C16527	Polyunsaturated fatty acids	331.2667	9.16
Resolvin E1	C18171	Oxylipins	349.2025	1.70
Prostaglandin J2	C05957	Oxylipins	333.2072	3.71
Prostaglandin E2	C00584	Oxylipins	351.2181	2.10
Prostaglandin A2	C05953	Oxylipins	333.2076	3.04
Prostaglandin B2	C05954	Oxylipins	333.2076	3.22
LPA(22:6)	LPA10	Oxylipins	481.2376	5.98
LPA(20:4)	LPA9	Oxylipins	457.2368	6.11
LPA(18:2)	LPA8	Oxylipins	433.2365	6.19
LPA(18:1)	LPA7	Oxylipins	435.2517	7.03
LPA(18:0)	LPA6	Oxylipins	437.2673	8.95
LPA(17:1)	LPA5	Oxylipins	421.2299	5.96
LPA(16:1)	LPA3	Oxylipins	407.2188	8.10
LPA(16:0)	LPA2	Oxylipins	409.2391	7.70
LPA(14:0)	LPA1	Oxylipins	381.2039	7.42
Leukotriene B4	C02165	Oxylipins	335.2233	4.17
9(S) HODE	C14767	Oxylipins	295.2284	5.21
13(S)HODE	C14762	Oxylipins	295.2283	5.15
15(S)-HETE	Oxylipid14	Oxylipins	319.2282	5.47
13-14-dihydro-15-keto Prostaglandin D2	PG3	Oxylipins	351.2181	1.78
(±)12(13)-DiHOME	Oxylipid4	Oxylipins	313.2390	4.07
METABOLITES_END
#END