#METABOLOMICS WORKBENCH juliehaines_20251202_070044 DATATRACK_ID:6800 STUDY_ID:ST004413 ANALYSIS_ID:AN007380 PROJECT_ID:PR002788
VERSION             	1
CREATED_ON             	December 2, 2025, 7:28 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 mouse models of Down syndrome Dp16 and
ST:STUDY_TITLE                   	Dp16-2xIfnrs versus WT mice
ST:STUDY_SUMMARY                 	Metabolomics 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. Within this
ST:STUDY_SUMMARY                 	data and lipidomics data collected on the same samples (see study part 1), bile
ST:STUDY_SUMMARY                 	acids were the pathway most elevated in Dp16 animals, with 12 of 17
ST:STUDY_SUMMARY                 	significantly elevated. Dp16-2xIfnrs animals retained elevated levels of plasma
ST:STUDY_SUMMARY                 	bile acids.
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 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 metabolomics
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Phenomenex Kinetex C18 (150 x 2.1mm,1.7um)
CH:SOLVENT_A                     	95% water/5% acetonitrile; 1 mM ammonium acetate
CH:SOLVENT_B                     	95% acetonitrile, 5% water, 1 mM ammonium acetate
CH:FLOW_GRADIENT                 	0-0.5 min 0% B, 0.5-1.1 min 0-100% B, 1.1-2.75 min hold at 100% B, 2.75-3 min
CH:FLOW_GRADIENT                 	100-0% B, 3-5 min hold at 0% B.
CH:FLOW_RATE                     	0.45 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 65-950 m/z at 70,000 resolution. Electrospray ionization was
MS:MS_COMMENTS                   	achieved with 45 Arb sheath gas, 15 Arb auxiliary gas, and 4 kV spray voltage.
MS:MS_COMMENTS                   	Calibration was performed prior to the run using the PierceTM Positive and
MS:MS_COMMENTS                   	Negative Ion Calibration Solutions (Thermo Fisher Scientific). Run order of
MS:MS_COMMENTS                   	samples was randomized and technical replicates were injected after every 10
MS:MS_COMMENTS                   	samples to 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
AMP	21282	13752	19717	0	4144	557913	972756	10817	30604	97363	5365	876	10974	348	1202	1012	489	650863	23599	23688	18635	794925	97975	8432	1412	5660	905	6868	76001	0	7263	24215
dAMP	79179	9538	44881	27724	39327	65035	63046	52847	49238	11679	23231	20880	42805	33302	48819	5625	18146	75489	75949	37371	67135	51818	62827	12200	12053	39646	15275	42324	31667	14456	29978	59333
Adenine	52054	665545	44163	1152164	45256	693544	1014410	72229	83864	817405	198395	83378	83925	82016	79435	74066	1150463	769228	111095	118635	91195	580679	1661176	84714	434352	87412	239904	82627	794206	88005	86454	64944
dCMP	36558	63805	49150	46342	39730	38708	35538	53948	26316	45156	57236	39894	51814	23321	51890	14936	33735	33246	67238	48039	56699	29479	72765	39874	65104	48008	31192	44535	46307	24917	44887	37635
Cytidine	115837	144677	121315	120619	121646	103884	111534	126530	81087	91276	101179	83887	98278	106081	70729	36515	89707	102636	130547	86488	86301	71578	126502	115076	88758	215265	124438	220636	114881	88352	156618	226229
Thymidine	170757	121936	174005	131357	198159	242145	214655	137399	150970	158152	165511	189427	132980	256699	196360	235565	154792	156036	100824	168619	163625	187667	154446	200944	123296	202925	169083	132757	147207	157409	153201	167699
Uracil	167169	338888	717524	433500	451637	415068	370189	877692	895444	582593	341780	767059	440032	474406	365283	259668	480670	380343	648306	529470	859786	548318	238134	201841	295721	345080	213705	575373	444472	156968	497586	571128
Inosine	1109815	592755	395424	915694	480746	654747	426617	401838	413936	398245	346673	419136	280531	375603	432246	161598	674211	524588	400712	434032	411344	793010	572277	202570	520746	450328	536232	456299	562046	221432	476697	433277
Hypoxanthine	2646739	2248651	1505293	1453513	311619	2362939	1158927	2172400	2361681	1559268	2023859	2423444	1458334	3007195	1577968	754830	2594176	1558370	519706	865743	2150408	1318987	1526494	1662112	1635486	1890981	2592243	2670588	1994920	1834712	3251310	0
(S)(+)-Allantoin	1394475	1362959	1317320	1700383	1673991	1529833	1229041	984648	819386	1810138	1581079	1132989	1374520	2659618	1105140	2969296	1407251	1037255	1254432	800758	1472767	1226361	1067712	1305917	1621982	1958399	1496305	1509219	1242678	1142192	1681794	1557208
Urate	19938850	28634470	23513910	22800380	32184020	18060630	23686610	34496590	39890470	26494430	27310230	34209060	24108220	31405570	23542820	20702050	26287840	17903030	36334540	30616340	33151520	22649640	14080410	23945660	30968470	21017500	24738420	36374230	26811250	26395610	37501000	26774470
5-6-Dihydrothymine	968713	628370	797939	645007	813760	791077	812472	786247	787671	837010	605463	705549	615939	547123	732221	631757	584004	643397	909764	686667	738156	725406	821212	808076	661736	636265	854992	649065	631931	950883	838864	486630
Phosphate	27325340	39289890	36461650	56079410	36863390	40569110	33233090	52116130	41262200	48681130	46310910	33673140	28913490	37855070	45295800	59721620	49158630	41516510	34439360	28995380	40218580	61362680	32867540	36884980	45890080	37555040	34302220	34221520	34054230	45593900	46471090	33076000
Diphosphate	419019	875811	752859	2339431	762819	889111	452241	1666282	914476	1377696	1081629	756486	603041	844289	1100378	1928352	1001701	986651	678376	498415	984296	2183432	654178	592797	890506	584985	506422	642247	676900	852198	1229039	491710
D-Glucose	29192890	37033440	25216930	36908590	35952580	42323420	29222930	23314840	27775380	32182730	40427300	28427130	21358590	39337040	30776930	51988240	36361720	25208990	28186410	29506460	29466130	27368670	27310780	38022360	34152610	30234710	31751690	27442920	32716790	35970930	38582010	29716420
D-Glyceraldehyde 3-phosphate/Glycerone phosphate	1805635	1009485	1684762	933502	891539	952708	1244469	4550710	759602	756241	913856	666975	944633	774181	845188	808527	1418614	778799	1479823	885252	1411189	1156764	980992	717604	993598	1110517	1117029	765339	615525	950983	829400	844523
2/3-Phospho-D-glycerate	130877	50859	66856	57720	35511	63717	57661	135744	69563	35849	42556	75383	42807	64856	84477	41111	47009	57835	77228	56404	63109	86235	74222	62636	59483	52218	46794	67386	68257	56838	86909	76670
Phosphoenolpyruvate	28047	12146	33535	6875	5690	6449	4977	57092	36018	13463	6071	38199	9509	26238	36658	3087	11625	16935	32024	29079	32510	29900	5495	13314	12732	18056	9067	29777	23529	3953	48054	41291
Pyruvate	9976724	9491984	10833080	8935231	10744120	11033990	9052997	11512780	11691790	6317744	6491258	10076430	11377010	9654835	11271090	3632610	7366350	9836272	12247810	12259550	9966697	11469480	8344112	5460844	8857562	10975020	8493904	11814880	10321330	5509050	13625780	13070400
Lactate	196345800	186326100	187375900	188607600	169908400	221987300	193551600	212617200	223963600	126084300	181208000	209091400	167977400	207590300	189570000	92561430	181482500	207531900	231076100	250447000	192124400	179398500	168033100	132906500	176689100	188320000	162506100	245587600	186553700	147341100	242598900	235803100
Mannitol	411540	154072	318928	245078	307765	324353	371251	335820	455889	165325	195454	336652	186883	251280	258870	98611	204885	418620	390910	398845	340492	341352	359183	162369	270460	380905	249618	332783	285933	182033	405970	482229
D-Ribose	944873	1080221	658415	866610	875353	939025	726898	752054	822772	752301	877145	927108	569557	1247882	715348	1135135	876071	604563	789292	902229	1070723	654465	657961	834669	759602	726020	706920	873952	856980	783881	936211	876856
D-Arabitol	231473	152349	245377	175661	244326	234723	167159	219235	254690	277316	179936	227637	194592	348011	262955	228297	308766	158145	222270	241259	274482	237944	155618	222210	144993	162644	152292	273791	196145	249683	262132	315512
Citrate	30766210	35813510	34850350	44010940	42520610	43774030	33965940	33823790	36785820	31752840	33175540	40159560	50638460	39107250	39413440	35697180	39476780	43456690	36856700	40136700	34640450	29548910	29059940	22819380	32591820	34496830	34225670	38600960	29491300	19604240	32441380	36899210
2-Oxoglutarate	3904141	2772345	4130760	5051808	5612842	4330132	4149345	2750566	3352433	3168233	5077966	3954311	4662874	3714196	5377084	1795006	4875692	4060107	4708857	4438590	4325864	3684536	3140726	1718737	2475874	2896920	2163099	3683328	2575761	2708505	2522714	3622287
2-Oxoglutaramate	157179	159839	137631	121015	124549	147344	119574	178357	121673	113586	155038	181774	119225	204493	122385	132524	153482	138754	197705	169977	167076	131478	161094	136742	117545	139831	124632	197364	168271	104519	149089	205063
Succinate	873281	10202040	11460910	15161220	13905590	8947830	8085116	11739040	11087330	11828720	19022840	10824630	8355176	15849920	11621630	8374006	13775820	7844582	10175030	11497910	9359045	13867630	6551208	12458600	10759410	9748263	10424410	11398260	8703460	12301560	13704640	12036360
Fumarate	395767	392922	633747	702704	695512	495580	403151	495924	514313	356842	621562	746031	636217	581006	698833	394877	521227	490283	570841	599330	579192	554465	371566	277530	418565	517177	498921	535973	370153	360505	499957	704369
Malate	8479535	8680237	15450880	13938900	16968580	11160490	9843111	12932780	12215290	8020014	13012890	18062070	11473120	13473300	16468250	9147803	12638380	9142637	12013190	13278670	15248700	14193820	7770050	6413616	8850846	10726360	10706450	12733200	8408329	6804780	12554710	17598030
Oxaloacetate	44754	45716	38171	41575	40039	41113	41389	41147	39617	60861	53543	53124	55765	40032	35890	35329	30465	45637	38522	39675	17628	46392	38476	49514	27650	39440	15777	38334	46619	38262	64919	18373
2-Hydroxyglutarate/Citramalate	737680	1676377	1626429	1823354	1564358	1487264	1418850	1648873	1886902	1482185	1664946	1905675	1808291	2206949	1388520	1487026	1561612	1436348	1819978	1752594	1827709	1686239	1145147	842642	1448829	1481332	1294523	1853690	1309666	1008009	1671761	1774018
Sedoheptulose 1-phosphate	44661	47357	63964	75803	101046	153123	102505	183776	134547	74502	74822	94630	115317	97940	101238	77144	111667	91414	87300	90707	102729	70315	68426	57156	84058	63921	90762	286677	71703	62037	66006	217067
alpha-D-Ribose 1-phosphate	2914275	3393397	635798	2113678	963688	1681449	1493673	1693973	2006692	2104108	473145	2827359	78480	1398345	812888	411762	1483240	1632874	1198868	2067902	3502963	1923040	1832242	518180	1753246	167895	1358062	2554732	4083965	322567	3281974	1923114
S-Glutathionyl-L-cysteine	270969	467609	216765	332553	607814	478798	523100	144818	208697	327553	463517	219616	260035	546511	834322	679211	453797	315985	157804	161129	244768	498898	359655	590046	568681	391404	534143	222496	377727	644648	581914	230493
Ascorbate	3438969	9301223	12719850	20854170	8570385	306522	15274530	3727903	7654174	16479870	28599120	225817	13198710	12154780	333784	25296540	298650	20939300	5727536	7542612	5736528	18596970	12836790	17201980	25669780	17655390	17548970	11555270	18367020	28836700	17758840	185091
Dehydroascorbate	786409	883065	1225578	1035131	1055007	936335	732288	848891	886809	976823	996741	915365	1199013	1331813	901938	937774	1089783	912131	949950	1026850	981505	792996	700078	555928	678552	1034013	834014	940429	712665	544800	868115	866083
gamma-L-Glutamylputrescine	233362	148090	233178	31893	29338	43418	35524	215141	331015	89861	9975	111351	67383	212349	70785	25467	58315	36690	90958	109813	43576	103477	63198	32016	87362	134740	112588	436103	152946	32869	67988	222887
(5-L-Glutamyl)-L-glutamine	661894	446841	529180	507123	809407	614611	775009	335893	514561	420065	431544	413850	592990	392739	399424	257338	519299	595204	564023	519898	555501	427069	641557	552844	414072	378421	578836	308434	461039	443283	483658	425391
5-L-Glutamyl-taurine	12888	17759	16386	14439	37117	36105	40638	29142	26629	29238	12670	18692	14248	11205	25986	13417	20819	31151	19025	27723	24122	26355	11962	12071	11116	17712	21647	53469	34655	15045	39554	32546
3-Phosphonooxypyruvate	37001	63531	55945	19707	43879	51979	59543	77742	54584	54061	38272	50473	53913	32977	52466	43427	39055	63373	65067	20082	65357	69975	57061	19569	31809	63871	33920	49118	56187	19481	31741	70765
L-Homoserine	2870918	1597357	1204141	1022684	1624350	1346155	1462728	1081108	1068599	1028090	825268	1190048	1026470	1470248	1177234	1185801	1178047	1006285	1706211	1049443	1316242	870387	1669924	1495377	1004658	1879264	1029066	2022564	2127868	1131499	1717199	2348024
N-Acetylneuraminate	51440	34557	71220	52623	66465	47669	63506	73066	59181	51267	19966	66379	41375	67187	52774	51710	35670	35628	52368	55017	88015	64206	75885	74431	43533	86322	57479	35932	96264	50391	92750	81477
N-Glycoloyl-neuraminate	55729	34216	34541	18452	48032	35635	58061	93435	43103	30228	14883	55743	30635	53239	42396	20583	52278	39240	63846	41690	38910	65119	40032	20306	13025	34208	27549	70991	54928	14940	49994	44242
1-4-beta-D-Xylan	898736	1124166	767214	1060191	1059102	1164564	909653	805561	891895	952320	1222557	956669	659535	1219151	857933	1398811	996313	773458	833761	995176	875192	862384	810630	1047512	992190	884743	871170	912617	812036	1003899	1123692	956649
Glycolate	397435	543494	682049	1216543	454550	631096	502688	1085182	586072	710977	931064	603057	751226	1037483	1184692	558303	389078	742580	539443	914846	0	444757	687315	608347	641718	540519	732975	366145	0	1536163	602454	692098
4-Acetamidobutanoate	43031	290871	168551	326819	196389	226592	309574	256164	310686	353895	781208	301401	275694	781887	257374	453891	343918	220793	342244	281586	302209	362031	178790	286447	412521	232596	244432	622418	427156	621524	478644	598116
N-Succinyl-L-glutamate 5-semialdehyde	163337	119899	83692	70456	76654	69658	82094	81141	126890	28557	36412	89013	82041	93119	76447	24726	70942	95212	130701	107648	102911	65422	132472	52487	86296	117814	27331	160461	106299	82459	92098	149767
Pantothenol	517268	562443	383745	699929	438175	273432	270984	201602	303999	189111	188613	189586	350206	642610	449118	463929	632364	248196	224501	312231	347666	212579	440117	540664	645523	530109	692524	329721	265279	257408	300392	323411
Pantetheine 4--phosphate	31446	41232	90171	47122	64937	38943	71533	173354	216533	33298	15484	94013	45753	37245	32723	41074	21239	57010	129327	113851	109867	89868	30080	28947	26697	22612	25633	104572	45536	47543	77408	93394
Taurine	16226300	13660120	19573130	13675680	23138900	25732630	22408410	22979240	24567460	18414000	9743963	22679090	15375980	21266210	21166150	8543838	21710570	18137130	26160530	21645550	23481820	24710270	13648070	10801090	14036280	18945180	17149890	29822060	26624400	8057956	31288210	30284220
3-Sulfocatechol	225450	201133	854393	480944	394649	51585	192589	466447	631300	161186	328440	596621	149589	1108975	347790	1909240	252734	115664	539873	881792	600045	511282	570166	190387	198470	230516	408600	527435	367019	604698	452914	631569
L-Cysteate	31719	60875	59579	50876	48897	56030	49987	56866	50070	39451	53286	54188	59666	37124	52908	42331	52369	57721	53693	55762	48272	57024	61476	41463	57764	63054	52628	47477	41438	54946	44996	50995
Glycerol 3-phosphate	1372350	1930096	1679429	1235853	1503315	1701957	1517352	2471533	2506745	999139	1006964	1890590	1221550	1870589	1815886	757086	1134897	1655161	2162678	2079310	1845612	1936863	1069321	944902	1430941	2229944	1337746	2647567	2010618	685256	2409873	3137771
Ethanolamine phosphate	200413	103746	129856	82007	128483	158852	152190	187857	143074	109797	40953	123067	89198	87681	127833	79758	146229	106811	164979	128902	152898	117747	119468	125255	109256	142824	121066	106248	163436	74212	178513	212360
Sphingosine 1-phosphate	497828	770825	770487	725321	626898	805195	810518	709597	724039	621562	519387	714981	562763	498602	668085	458739	582502	985506	786935	909458	770293	676209	657509	367266	642754	591481	618859	664397	755960	379818	626069	697715
sn-glycero-3-Phosphoethanolamine	68170	94678	69056	73605	27673	37624	18284	129691	142548	14673	51308	87352	38024	117485	37443	42463	49922	36916	112197	75428	71430	36262	53611	58285	71063	111239	73973	269276	142571	32253	93072	326759
Sphinganine 1-phosphate	133904	283585	271230	237660	283555	266042	331521	293574	262604	251951	170500	330369	210194	366607	322186	164302	306613	293471	295380	333250	300522	316509	242518	165542	326005	316786	312599	276985	321543	112793	339749	214537
Hexanoic acid (caproate)	249989	165817	298083	186100	236115	165013	218848	228066	283187	199917	215888	203194	157494	293889	260283	189258	285300	120967	208048	226594	254090	276745	117476	215488	166263	150070	175830	207044	223172	206750	165560	265704
Heptanoic acid	387079	230806	294314	179178	261663	216483	285356	263240	285546	270920	210240	267969	139722	328353	223040	249278	262983	204331	258697	231489	309437	312835	167271	264762	185725	215449	193752	278931	281587	231505	258486	326441
Octanoic acid (caprylic acid)	22761540	8895747	14689740	4409072	5388872	6388096	5192628	14429070	17283270	6938638	3402752	10450910	7176186	10908270	7407462	5359686	6181926	5397844	7831096	10100820	7740278	8541605	5604094	7571776	5552906	8378290	6972822	20991260	10607840	5763610	6118086	11753680
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG ID	Pathway/class	m/z	r.t.
AMP	C00020	Nucleotides	346.0548	0.65
dAMP	C00360	Nucleotides	330.0573	0.68
Adenine	C00147	Nucleotides	134.0459	0.69
dCMP	C00239	Nucleotides	306.0547	0.69
Cytidine	C00475	Nucleotides	242.0773	0.66
Thymidine	C00214	Nucleotides	241.0819	0.68
Uracil	C00106	Nucleotides	111.0186	0.67
Inosine	C00294	Nucleotides	267.0725	0.67
Hypoxanthine	C00262	Nucleotides	135.0289	0.64
(S)(+)-Allantoin	C02350	Nucleotides	157.0356	0.68
Urate	C00366	Nucleotides	167.0202	0.65
5-6-Dihydrothymine	C00906	Nucleotides	127.0500	0.65
Phosphate	C00009	Phosphates	96.9681	0.63
Diphosphate	C00013	Phosphates	176.9348	0.63
D-Glucose	C00031	Glycolysis	179.0553	0.67
D-Glyceraldehyde 3-phosphate/Glycerone phosphate	C00118	Glycolysis	168.9886	1.70
2/3-Phospho-D-glycerate	C00631	Glycolysis	184.9849	0.60
Phosphoenolpyruvate	C00074	Glycolysis	166.9738	0.60
Pyruvate	C00022	Glycolysis	87.0073	0.66
Lactate	C01432	Glycolysis	89.0229	0.65
Mannitol	C00392	Other sugars	181.0707	0.67
D-Ribose	C00121	Other sugars	149.0446	0.68
D-Arabitol	C01904	Other sugars	151.0602	0.68
Citrate	C00158	TCA cycle	191.0187	0.62
2-Oxoglutarate	C00026	TCA cycle	145.0131	0.61
2-Oxoglutaramate	C00940	TCA cycle	144.0289	0.64
Succinate	C00042	TCA cycle	117.0179	0.62
Fumarate	C00122	TCA cycle	115.0023	0.61
Malate	C00149	TCA cycle	133.0129	0.61
Oxaloacetate	C00036	TCA cycle	131.0002	0.63
2-Hydroxyglutarate/Citramalate	C02630	Alternative Carboxylic acids	147.0288	0.61
Sedoheptulose 1-phosphate	C06222	Pentose Phosphate Pathway	289.0357	0.61
alpha-D-Ribose 1-phosphate	C00620	Pentose Phosphate Pathway	229.0114	0.61
S-Glutathionyl-L-cysteine	C05526	GSH homeostasis	425.0804	0.62
Ascorbate	C00072	GSH homeostasis	175.0240	0.64
Dehydroascorbate	C05422	GSH homeostasis	173.0079	0.60
gamma-L-Glutamylputrescine	C15699	Gamma-glutamyls	216.1318	1.84
(5-L-Glutamyl)-L-glutamine	C05283	Gamma-glutamyls	274.1044	0.62
5-L-Glutamyl-taurine	C05844	Gamma-glutamyls	253.0496	0.63
3-Phosphonooxypyruvate	C03232	Serine biosynthesis and one-carbon metabolism	182.9669	0.67
L-Homoserine	C00263	Serine biosynthesis and one-carbon metabolism	118.0497	0.67
N-Acetylneuraminate	C00270	Aminosugars	308.0987	0.63
N-Glycoloyl-neuraminate	C03410	Aminosugars	324.0934	0.63
1-4-beta-D-Xylan	C02352	Aminosugars	131.0337	0.68
Glycolate	C00160	Aminosugars	75.0073	0.71
4-Acetamidobutanoate	C02946	Arginine and proline metabolism	144.0654	0.68
N-Succinyl-L-glutamate 5-semialdehyde	C05932	Arginine and proline metabolism	230.0645	0.67
Pantothenol	C00864	Panthothenate metabolism	218.1030	0.67
Pantetheine 4--phosphate	C01134	Panthothenate metabolism	357.0824	0.62
Taurine	C00245	Sulfur metabolism	124.0061	0.66
3-Sulfocatechol	C06336	Sulfur metabolism	188.9856	0.67
L-Cysteate	C00506	Sulfur metabolism	167.9961	0.73
Glycerol 3-phosphate	C00093	Glycerophospholipid biosynthesis	171.0054	0.62
Ethanolamine phosphate	C00346	Glycerophospholipid biosynthesis	140.0107	0.64
Sphingosine 1-phosphate	C06124	Glycerophospholipid biosynthesis	378.2412	3.85
sn-glycero-3-Phosphoethanolamine	C01233	Glycerophospholipid biosynthesis	214.0489	0.65
Sphinganine 1-phosphate	C01120	Sphingolipid biosynthesis	380.2569	3.89
Hexanoic acid (caproate)	C01585	Saturated Fatty acids	115.0751	1.76
Heptanoic acid	C17714	Saturated Fatty acids	129.0908	1.83
Octanoic acid (caprylic acid)	C06423	Saturated Fatty acids	143.1065	1.90
METABOLITES_END
#END