#METABOLOMICS WORKBENCH juliehaines_20241018_125922 DATATRACK_ID:5294 STUDY_ID:ST003525 ANALYSIS_ID:AN005788 PROJECT_ID:PR002169
VERSION             	1
CREATED_ON             	October 21, 2024, 9:21 am
#PROJECT
PR:PROJECT_TITLE                 	Metabolic and Proteomic Divergence is Present in Spleens and Livers from
PR:PROJECT_TITLE                 	Berkeley Sickle Cell Anemia and beta-thalassemia mice
PR:PROJECT_SUMMARY               	Sickle cell disease and beta-thalassemia are two of the most prevalent
PR:PROJECT_SUMMARY               	hemoglobinopathies worldwide. Both occur due to genetic mutations within the HBB
PR:PROJECT_SUMMARY               	gene and are characterized by red blood cell dysfunction, anemia, and end-organ
PR:PROJECT_SUMMARY               	injury. The spleen and liver are the primary organs where erythrophagocytosis,
PR:PROJECT_SUMMARY               	engulfing the red blood cells, occurs in these diseases. Understanding
PR:PROJECT_SUMMARY               	metabolism and protein composition within these tissues can therefore inform the
PR:PROJECT_SUMMARY               	extent of hemolysis and disease progression. Here, we utilized a multi-omics
PR:PROJECT_SUMMARY               	approach to highlight metabolomic and proteomic differences in the spleen and
PR:PROJECT_SUMMARY               	liver, which are responsible for clearing diseased red blood cells in sickle
PR:PROJECT_SUMMARY               	cell and beta-Thalassemia. The Berkley sickle cell disease (Berk-SS),
PR:PROJECT_SUMMARY               	heterozygous B1/B2 globin gene deletion (HbbTh3/+), a known beta-thalassemia
PR:PROJECT_SUMMARY               	model, and wildtype (WT, C57/Bl6) murine models were evaluated in this report.
PR:PROJECT_SUMMARY               	This analysis showed Berk-SS and HbbTh3/+ shared distinct antioxidant and
PR:PROJECT_SUMMARY               	immunosuppressive splenic phenotypes compared to WT mice with divergence in
PR:PROJECT_SUMMARY               	purine metabolism, gluconeogenesis, and glycolysis. In contrast, Berk-SS mice
PR:PROJECT_SUMMARY               	have a distinct liver pro-inflammatory phenotype not shared by HbbTh3/+ or WT
PR:PROJECT_SUMMARY               	mice. Together, these data emphasize that metabolic and proteomic reprogramming
PR:PROJECT_SUMMARY               	of the spleen and livers in Berk-SS and HbbTh3/+mice may be relevant to the
PR:PROJECT_SUMMARY               	individual disease processes.
PR:INSTITUTE                     	University of Colorado Anschutz Medical Campus
PR:LABORATORY                    	Lab of Angelo D'Alessandro in collaboration with lab of David Irwin
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                   	Metabolic and Proteomic Divergence is Present in Spleens and Livers from
ST:STUDY_TITLE                   	Berkeley Sickle Cell Anemia and beta-thalassemia mice
ST:STUDY_SUMMARY                 	Steady state metabolomics of liver tissue from the Berkeley sickle cell disease
ST:STUDY_SUMMARY                 	(Berk-SS), heterozygous B1/B2 globin gene deletion (HbbTh3/+) a known
ST:STUDY_SUMMARY                 	-Thalassemia model, and wildtype (WT, C57/Bl6) murine models.
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                        	Not applicable
#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           	3320	F2-96-01	Genotype:WT (b-thal negative) | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-01
SUBJECT_SAMPLE_FACTORS           	3394	F2-96-02	Genotype:WT (b-thal negative) | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-02
SUBJECT_SAMPLE_FACTORS           	3391	F2-96-03	Genotype:WT (b-thal negative) | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-03
SUBJECT_SAMPLE_FACTORS           	3395	F2-96-04	Genotype:WT (b-thal negative) | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-04
SUBJECT_SAMPLE_FACTORS           	3396	F2-96-05	Genotype:WT (b-thal negative) | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-05
SUBJECT_SAMPLE_FACTORS           	3390	F2-96-06	Genotype:WT (b-thal negative) | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-06
SUBJECT_SAMPLE_FACTORS           	3321	F2-96-07	Genotype:WT (b-thal negative) | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-07
SUBJECT_SAMPLE_FACTORS           	3357	F2-96-08	Genotype:WT (b-thal negative) | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-08
SUBJECT_SAMPLE_FACTORS           	3558	F2-96-09	Genotype:WT (b-thal negative) | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-09
SUBJECT_SAMPLE_FACTORS           	3184	F2-96-10	Genotype:Aged Berk | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-10
SUBJECT_SAMPLE_FACTORS           	3118	F2-96-11	Genotype:Aged Berk | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-11
SUBJECT_SAMPLE_FACTORS           	3190	F2-96-12	Genotype:Aged Berk | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-12
SUBJECT_SAMPLE_FACTORS           	3191	F2-96-13	Genotype:Aged Berk | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-13
SUBJECT_SAMPLE_FACTORS           	3343	F2-96-17	Genotype:Aged Berk | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-17
SUBJECT_SAMPLE_FACTORS           	3359	F2-96-18	Genotype:Aged Berk | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-18
SUBJECT_SAMPLE_FACTORS           	3383	F2-96-19	Genotype:Aged Berk | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-19
SUBJECT_SAMPLE_FACTORS           	3288	F2-96-20	Genotype:Aged Berk | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-20
SUBJECT_SAMPLE_FACTORS           	3021	F2-96-21	Genotype:Aged B-Thals | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-21
SUBJECT_SAMPLE_FACTORS           	3157	F2-96-22	Genotype:Aged B-Thals | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-22
SUBJECT_SAMPLE_FACTORS           	3113	F2-96-23	Genotype:Aged B-Thals | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-23
SUBJECT_SAMPLE_FACTORS           	3223	F2-96-24	Genotype:Aged B-Thals | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-24
SUBJECT_SAMPLE_FACTORS           	2970	F2-96-25	Genotype:Aged B-Thals | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-25
SUBJECT_SAMPLE_FACTORS           	3135	F2-96-26	Genotype:Aged B-Thals | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-26
SUBJECT_SAMPLE_FACTORS           	3095	F2-96-27	Genotype:Aged B-Thals | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-27
SUBJECT_SAMPLE_FACTORS           	3111	F2-96-28	Genotype:Aged B-Thals | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-28
SUBJECT_SAMPLE_FACTORS           	3112	F2-96-29	Genotype:Aged B-Thals | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-29
SUBJECT_SAMPLE_FACTORS           	3036	F2-96-30	Genotype:Aged B-Thals | Sample source:Liver	RAW_FILE_NAME(Raw file name)=F2-96-30
#COLLECTION
CO:COLLECTION_SUMMARY            	Animals were euthanized via carbon dioxide exposure then exsanguinated via
CO:COLLECTION_SUMMARY            	cardiac puncture. Tissues were removed and snap frozen in liquid nitrogen.
CO:COLLECTION_SUMMARY            	Frozen tissue was then pulverized on dry ice, weighed, and then placed in 2 mL
CO:COLLECTION_SUMMARY            	Eppendorf safe-lock tube in a 4C room.
CO:SAMPLE_TYPE                   	Liver
#TREATMENT
TR:TREATMENT_SUMMARY             	Both mice are commercially available through Jackson Laboratory (strain #000996
TR:TREATMENT_SUMMARY             	for Beta Thal, Strain # 003342 for the Berkeley). No treatment, baseline (steady
TR:TREATMENT_SUMMARY             	state) characterization only.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Metabolites from tissue specimens were extracted at 15 mg per mL using ice cold
SP:SAMPLEPREP_SUMMARY            	5:3:2 methanol:acetonitrile:water (v/v/v) with vigorous vortexing at 4 degrees C
SP:SAMPLEPREP_SUMMARY            	followed by centrifugation as described for 10 min at 18,000 g at 4°C and
SP:SAMPLEPREP_SUMMARY            	stored at −80°C until analysis.
SP:PROCESSING_STORAGE_CONDITIONS 	4℃
SP:EXTRACT_STORAGE               	-80℃
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Negative C18
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                     	450 uL/min
CH:COLUMN_TEMPERATURE            	45
CH:SAMPLE_INJECTION              	6 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                   	Resolution 70,000, scan range 65-900 m/z, maximum injection time 200 ms,
MS:MS_COMMENTS                   	microscans 2, automatic gain control (AGC) 3 x 10^6 ions, source voltage 4.0 kV,
MS:MS_COMMENTS                   	capillary temperature 320 C, and sheath gas 45, auxiliary gas 15, and sweep gas
MS:MS_COMMENTS                   	0 (all nitrogen). Data converted to mzXML using RawConverter. Metabolites were
MS:MS_COMMENTS                   	annotated and integrated using Maven in conjunction with the KEGG database.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	peak area
MS_METABOLITE_DATA_START
Samples	F2-96-01	F2-96-02	F2-96-03	F2-96-04	F2-96-05	F2-96-06	F2-96-07	F2-96-08	F2-96-09	F2-96-10	F2-96-11	F2-96-12	F2-96-13	F2-96-17	F2-96-18	F2-96-19	F2-96-20	F2-96-21	F2-96-22	F2-96-23	F2-96-24	F2-96-25	F2-96-26	F2-96-27	F2-96-28	F2-96-29	F2-96-30
Factors	Genotype:WT (b-thal negative) | Sample source:Liver	Genotype:WT (b-thal negative) | Sample source:Liver	Genotype:WT (b-thal negative) | Sample source:Liver	Genotype:WT (b-thal negative) | Sample source:Liver	Genotype:WT (b-thal negative) | Sample source:Liver	Genotype:WT (b-thal negative) | Sample source:Liver	Genotype:WT (b-thal negative) | Sample source:Liver	Genotype:WT (b-thal negative) | Sample source:Liver	Genotype:WT (b-thal negative) | Sample source:Liver	Genotype:Aged Berk | Sample source:Liver	Genotype:Aged Berk | Sample source:Liver	Genotype:Aged Berk | Sample source:Liver	Genotype:Aged Berk | Sample source:Liver	Genotype:Aged Berk | Sample source:Liver	Genotype:Aged Berk | Sample source:Liver	Genotype:Aged Berk | Sample source:Liver	Genotype:Aged Berk | Sample source:Liver	Genotype:Aged B-Thals | Sample source:Liver	Genotype:Aged B-Thals | Sample source:Liver	Genotype:Aged B-Thals | Sample source:Liver	Genotype:Aged B-Thals | Sample source:Liver	Genotype:Aged B-Thals | Sample source:Liver	Genotype:Aged B-Thals | Sample source:Liver	Genotype:Aged B-Thals | Sample source:Liver	Genotype:Aged B-Thals | Sample source:Liver	Genotype:Aged B-Thals | Sample source:Liver	Genotype:Aged B-Thals | Sample source:Liver
L-aspartate	5932422	5383682	1975816	5915282	6913174	2480027	3248487	2881629	4639622	5763702	6121816	7510386	7015728	4451102	3100260	6847810	5037010	6851850	6375548	5596170	6611548	8654653	4571852	7752368	5086030	3446948	4743882
L-cystine	27118	8708	19034	14703	11114	12491	21048	11560	10428	8853	7495	12904	5421	17836	10924	18965	9759	5900	19815	12863	10548	7393	10907	9335	10064	8356	13796
ATP	31499	19328	45542	35049	69145	99422	32819	53801	96073	44686	33017	24434	2917	12019	47186	15043	37946	18826	16203	39090	94380	40936	14315	14390	49482	11423	17259
ADP	357943	406602	502799	811349	806195	1719356	377441	1130606	2652090	695277	969765	822885	233443	572176	604446	417822	1168548	846213	297943	918963	1646317	1261440	564149	743237	2051126	641978	690481
GDP	22816	9560	18580	16541	19155	31021	9471	9677	20067	20056	16878	8685	5284	11261	19754	24318	18840	13657	7077	17332	30096	28599	3915	17910	22630	4496	6299
GMP	1586724	1563156	2531384	3618473	2863318	3431263	1378909	3075070	4294046	2217664	2893705	2687286	2722789	2998285	2121908	1500085	3011947	4094459	1372355	2820843	3448213	3432372	2990115	3190118	3517182	3431656	3203795
CMP	158511	194189	155742	207889	206996	206045	152424	246221	449746	138983	169067	206031	226986	230303	115881	188974	241243	250992	131170	198323	342398	261770	291107	164162	244913	259735	341808
Cytidine	592193	480350	553693	469565	590167	1088019	506861	319846	671374	678692	1110987	807270	720320	968678	873529	1052074	870676	534419	682210	1011079	1400342	642590	1017217	511214	740162	375586	543631
UMP	1806530	2938097	4334116	5668330	5299889	5880452	2601890	8703287	10146220	2164350	4553494	4224336	3776489	4317690	1933665	2919129	6009292	6811296	3033806	5514194	4138519	5734014	6686764	2941695	6345848	5821442	8170568
Uracil	1013890	363324	253706	193268	201784	167587	220103	199964	146418	258226	288809	406966	545634	267284	614659	818964	104986	287454	301442	183108	563190	300946	187778	484467	273782	163945	120286
IMP	1204779	1968347	2323031	1083876	613942	2605078	405129	859611	1303005	876898	1117836	519104	980106	4114795	1385042	1150474	1890263	710094	744941	1220248	803491	425815	811887	728484	817844	1275780	417919
Xanthine	21490010	10839940	13897710	8860887	10542710	10066490	11608210	7774050	4938192	17004660	9574041	13919210	6533852	12812880	31296230	22853340	6040994	8187788	11250340	10599770	13900790	9704240	6209222	11332960	10665010	8228670	6341198
(S)(+)-Allantoin	1894485	908995	1097523	945768	1035219	1185226	1167974	811299	1111262	2163372	2382475	2618718	2158110	1947117	2116108	1686649	1335367	1604347	1697692	1157534	1635097	1356124	951353	1160605	1338124	1457619	1186424
Urate	2648390	452395	2484540	3363071	2388005	6447964	2791556	4294664	3384769	7795254	3970737	914452	2010064	1415744	7105848	8986092	7305600	5486231	4389820	7829916	3462060	3669545	4563914	4816452	5198098	3194080	3567448
5-6-Dihydrothymine	1102396	630257	471834	432367	693883	694974	502646	429249	819873	1389861	1384122	1417351	1633033	1173608	890805	1202586	1944388	1077996	695830	720474	941050	918952	588443	939154	914882	814352	621349
4-Pyridoxate	56378	89919	40019	71591	76995	48947	108978	20727	46990	117871	200628	83497	196326	125459	21869	88074	83678	144066	76904	59554	54814	48094	47748	132209	64191	115136	33408
UDP-glucose	3138498	3191029	2990362	1741548	1597194	2437425	633301	1741032	2387124	985061	2596391	3655382	4434716	4807380	583758	2573664	3818225	2169671	947357	2972586	3928284	1292639	1936882	1424669	2742169	1348740	2693604
ADP-D-ribose	2506320	4475010	4840116	4158188	4510418	4207404	2340280	1720566	3691911	3702559	4775006	2936957	2659975	4402638	4429359	1116339	2862141	4407798	1260909	2304345	3295166	3896459	1816434	2105352	1995679	2647634	2247616
Phosphate	47722790	39301990	50095580	50918240	57491410	45907410	57636490	56545310	47201870	43613620	41415760	35386160	26908610	45743500	58642660	52631730	33036370	25429690	28084390	44901120	61155800	43349740	19908580	26059880	44523560	34363640	26185430
Diphosphate	4881456	2951834	4439904	5043352	5884682	3399965	5118988	6747638	4261640	4539300	3714147	2345114	1766003	3308078	5774416	4169683	2238861	2043919	1347038	3152995	5961872	4113605	963032	2164794	3839335	2828580	1214067
D-Glucose	31074700	16170050	29609050	15447170	14637100	39594910	20069480	11659160	10231670	31229410	29695050	14084940	8699913	16789470	36731390	31965670	19394180	12934960	12819730	20174080	12065520	12125310	15582330	4343328	15237830	21959370	14759920
D-Glucose 6-phosphate	4482434	8491837	17700780	16016740	15809300	10470030	6536982	7224056	5305556	4203900	5850604	7762046	6566668	12437610	4420952	4035996	8390933	5096757	2071884	4198908	4109956	3715993	2752807	1116854	4006631	7736052	4390642
D-Fructose 1-6-bisphosphate	101717	148293	156972	74408	78488	64034	46724	55592	64744	61315	39012	83644	106968	98601	34654	101213	43991	42345	128403	100884	83170	40540	80429	91946	40752	44707	65853
D-Glyceraldehyde 3-phosphate/Glycerone phosphate	1043013	1590227	1301725	1123793	518411	624560	845123	1004940	685902	664415	488307	805501	1450820	1322972	359226	1105286	590545	531130	527300	681342	684281	378533	372888	525239	590123	453123	557092
1-3-Bisphosphoglycerate	14965	3777	20457	7176	5965	4090	23563	6009	8561	16603	9183	4081	5282	8645	9853	14050	4491	6751	5283	5310	8497	12185	11526	13708	17484	2705	7576
2/3-Phospho-D-glycerate	2053507	293494	4573736	1458712	2532183	1229856	3654831	2047200	551271	1751866	731169	86270	15261	591537	1571268	966117	403379	198387	116466	838327	392832	699556	19717	53473	224053	98941	97297
Phosphoenolpyruvate	309731	57101	619637	173858	266775	69287	606110	173654	40343	273260	126917	19498	8701	119727	201616	173784	69256	32082	29025	97756	32709	62818	8133	15705	19415	15863	20484
Pyruvate	1682354	823712	1432538	1351828	1682143	1732271	1085791	824607	838127	1222942	1357232	930753	851700	1047355	1537961	1455480	856880	1146321	909526	958876	1012156	960410	1020565	877088	1020722	905141	768700
Lactate	98206110	68616000	111672400	75560740	81283700	211898500	71453500	63416960	75918050	193553200	179861300	116581700	116818900	99020360	147217800	159444400	132396000	150240700	93037430	81076490	108495400	123741000	126349100	91612840	147365900	132546800	83150600
Maltose	2658911	1240203	1173297	940504	1136200	638225	1768790	837024	309703	901889	451865	493855	463345	957538	2471058	1786614	151390	143159	825444	499874	315372	157645	281257	44079	284718	543637	464964
Maltotriose	678845	496170	440951	301063	465415	153547	411229	231042	90553	125931	147917	256422	217453	269985	780486	394251	44375	14581	159958	99721	130433	63520	42408	0	108425	171491	93414
Mannitol	282996	188075	248506	316183	160432	382839	210137	125175	97391	527588	394410	231685	223374	198097	556140	452272	200276	156820	152124	163133	216986	193063	90235	173173	185978	255824	142054
D-Ribose	980320	607003	882790	487575	423030	1135934	571150	321987	297767	896878	905367	466012	278481	595643	993885	1052028	526495	329676	375062	617442	433428	355530	477260	151129	478946	656678	445303
D-Rhamnose	77671	33689	63620	54120	33588	80459	52039	62404	68823	66402	40162	31038	64341	30971	43316	38953	25669	61138	76348	37324	90593	91681	69154	45007	109306	55831	78932
D-Arabitol	158086	107764	194450	83683	51732	282512	80683	65377	38766	306188	130113	100888	58710	98744	295284	369293	80628	71650	110678	121765	85094	80367	77356	70932	111516	76483	65140
Citrate	3804333	2638587	2701215	3630695	7229872	898623	3680215	2868497	2053240	528273	834526	1007097	770881	1496561	1113191	419472	567590	1182799	1521941	1253436	1380219	1041477	616031	516288	451451	374716	1169297
2-Oxoglutarate	160812	90697	133316	134464	143500	189805	125723	124947	162762	264153	171865	233712	211332	191334	160314	241533	227784	209120	115755	104866	189263	184082	197082	163249	187009	127488	154108
2-Oxoglutaramate	27702	17746	20272	35314	40405	38538	35143	37255	38598	14292	15546	13728	35027	13305	19880	25388	23270	31784	42712	27711	23656	19349	31547	38911	12148	33282	25755
Succinate	537821	250048	694901	4091587	1419199	10522490	1461420	3201208	7185978	8454266	6582766	2407435	1780754	787511	3456739	11288350	9617121	9033973	6753004	7552010	6136916	7266508	8985361	7666748	7042514	3328467	6523734
Fumarate	1704916	1439935	920401	1712667	1328445	1033222	967561	1243178	1199746	814856	1900458	2019732	1995509	1162858	1207996	949769	973840	1188160	1271654	1205509	1640174	1494472	1177227	1357204	1120965	992344	1200860
Malate	19027450	16957690	5300056	19467660	14680960	8978773	11715900	13591630	11612830	8745663	19022020	18550430	17569620	13287910	12839320	7716462	10635570	11047550	10141480	9564487	17216920	15651510	6163446	8577789	7596030	7209316	10714720
2-Hydroxyglutarate/Citramalate	608729	499703	321428	285891	298044	441994	236919	197734	294582	101197	119052	301284	187860	129668	155222	94545	70582	391013	225351	346279	335467	318128	287227	353540	310597	255157	222882
D-Glucono-1-5-lactone 6-phosphate	28945	58680	91687	109256	109988	52962	46462	52547	41748	33832	30957	48131	34627	73639	33667	18863	72187	21987	14736	20709	20414	28175	19827	3513	21167	59803	28815
D-Erythrose 4-phosphate	58678	90661	187524	164426	183461	129406	95394	76275	69384	49717	95532	118801	78108	151599	60121	64397	118050	74310	33397	60980	59451	1331673	346862	33076	66560	82740	54737
Sedoheptulose 1-phosphate	800518	698411	2155246	2041491	2214467	3128120	2069740	1364612	1367240	1014507	2370302	1236734	841459	1216820	1116704	1493692	2258335	2076554	940772	1323101	1169105	1544690	1329053	483057	1123114	1291001	1119485
alpha-D-Ribose 1-phosphate	6994794	6313802	7837050	7241602	6777710	4848304	8718885	5819244	3807729	5387392	6233822	6994600	4770885	8987713	5523296	4633579	4342430	4555754	5016280	6945128	8225718	5279520	3528252	3532194	5071618	5495818	4198364
5-Phospho-alpha-D-ribose 1-diphosphate	0	17157	24413	24686	6953	47031	24316	64139	50575	68524	64962	44604	24723	52111	90704	103761	78508	37739	38241	74682	51502	33590	37563	42983	72614	45291	35802
Glutathione disulfide	1465575	1175894	593628	709475	873796	637459	780272	428536	467989	2754279	1700204	1954272	2438332	1258674	1128342	1378866	1337773	805405	512416	686858	756144	680215	541629	1254726	1074369	744564	847154
Ascorbate	46887400	36272700	47435920	43845860	40134640	53077030	31844490	49611020	56192710	30811250	38095900	31379960	34972170	45102800	41060360	44826180	43419800	60403770	53219810	47989940	52197550	53099370	58325660	63179120	50591760	44861110	42918750
Dehydroascorbate	1306802	700671	1158986	904434	992652	1699790	815882	783310	1487037	2263010	1198173	1926375	1393550	1361923	1457283	1629376	1448788	1877371	861982	856987	1693375	1700558	1562662	1454010	1736806	1143980	1043471
5-L-Glutamyl-taurine	78622	56365	30339	50548	52626	53362	36704	61689	68395	66620	28621	97188	78308	25944	59656	45593	81939	64467	85780	32415	81861	46871	55776	39411	54088	48547	76766
Cystathionine	100097	133043	68794	217804	358674	226966	255962	85466	94832	181220	308065	314249	227588	70049	66172	107965	132619	300682	85853	68186	150086	293873	131230	376472	255007	382538	83394
Argininosuccinate	38664	12994	5232	22425	15770	15773	12537	19134	59602	19970	35512	29024	19780	21891	13313	25937	19373	37357	71857	55929	30775	7263	18608	16681	10266	9249	33740
N-Acetylneuraminate	616361	216126	236059	208034	167669	257007	173021	107016	99264	301726	189353	336961	309897	220590	281188	343044	192033	490470	362822	775343	398643	234259	270447	611140	296732	213910	223263
N-Glycoloyl-neuraminate	4252080	1381905	1463634	1624767	1209840	1559996	1012068	564875	478494	711394	486529	666795	1495404	554902	732821	903081	584593	2323125	1361279	2951144	2333778	777973	1261320	2031047	1213538	872522	961495
alpha-D-Glucosamine 1-phosphate	201904	124526	113864	114272	112655	169585	82613	74444	91932	203214	180161	90739	116300	82179	196093	186189	91035	156757	116433	128894	167433	286278	110384	231145	153066	100717	105559
1-4-beta-D-Xylan	1304365	621598	1131276	592677	558101	1709114	785693	444298	381697	1143247	1164522	622356	309305	697745	1309859	1343946	756371	482703	514170	824494	475362	481061	616468	170303	566552	887263	627237
CMP-N-acetylneuraminate	163964	117419	71478	70459	97845	87870	71374	42045	57768	306253	191958	232461	287051	144965	128600	147459	157950	131533	84668	112661	106219	99521	78863	194264	133913	85956	101732
4-Acetamidobutanoate	288317	150892	347906	200260	229458	575226	105457	132277	405016	1102447	895486	475724	131767	228870	425885	333343	675769	215223	184508	211860	584561	380693	204253	179377	1320291	356394	225614
trans-4-Hydroxy-L-proline	389697	166501	112550	147649	202808	80586	93616	162786	260469	197020	290022	172527	293789	271932	214986	218991	157365	198779	178557	129357	283608	199233	164690	177651	278269	204869	147133
Pantothenate	555205	469932	366708	420405	456712	768341	256302	324666	768434	489737	460906	347492	231475	227554	586460	395329	314688	603118	495262	251158	575109	857282	478858	488501	639352	528580	376645
5-6-Dihydrouracil	180524	136697	123642	135928	133790	111907	123668	125168	121243	146875	139450	137762	138191	199880	131308	137273	131595	137686	121305	129287	163310	129198	119899	142049	130382	130979	115472
Taurine	102462100	97813030	140697900	87683000	141827300	270244100	94667900	63855240	145767200	184531200	123156200	158309900	108114200	87278400	210183800	121062800	118301300	143785700	114801500	112776700	205288100	190706100	148446000	135735800	160036700	151715600	120717600
3-Sulfino-L-alanine	60572	90340	74075	102232	67747	64615	144445	53576	63034	85876	63971	68561	56491	94498	56636	40070	52099	58214	88765	93610	113094	485290	279984	104201	74451	75961	78264
3-Sulfocatechol	58589	25209	26226	43861	79303	72645	86385	92528	65686	12363	2260	64854	32804	17874	11082	5907	5606	17471	24180	5090	15341	49975	15937	551	34769	26623	153144
L-Cysteate	22254	4601	15499	6072	16249	26270	5922	2963	6658	34657	25377	55191	24380	18976	16041	28434	21900	29933	12566	9967	29284	37002	15233	34529	33876	11957	11548
5-Hydroxyindoleacetate	633121	279712	225266	136190	188194	110692	136019	78328	90048	497851	297964	169053	99805	448220	601139	179194	118461	107232	81792	103187	303636	158000	55408	52769	94642	191545	54080
quinolinic acid	782340	1324840	839141	1098764	858499	1181106	950975	526738	530680	1163628	450998	999804	558835	614972	2592684	1097065	991511	749914	794164	1193082	935038	692102	776324	504282	692864	793154	566881
2-Aminomuconate	256858	122339	174902	122432	108022	287042	171470	95971	77395	143406	164901	76554	61038	129389	226080	243640	88039	101717	108423	150977	96806	49924	89162	70760	125209	113648	115026
3D-(3-5/4)-Trihydroxycyclohexane-1-2-dione	256858	122339	174902	122432	108022	287042	171470	95971	77395	143406	164901	76554	61038	129389	226080	243640	88039	101717	108423	150977	96806	49924	89162	70760	125209	113648	115026
1D-myo-Inositol 1-4-bisphosphate	101717	148293	156972	74408	78488	64034	46724	55592	64744	61315	39012	83644	106968	98601	34654	101213	43991	42345	128403	100884	83170	40540	80429	91946	40752	44707	65853
Glycerol 3-phosphate	1453599	5641954	7627478	7867994	2092628	21825200	6100076	18422680	20001380	23537550	20739700	21717040	12736120	24035200	30562490	41142780	48753560	13744560	16988540	34747280	18278400	9003768	17506950	10718660	21890140	13635040	20081620
Ethanolamine phosphate	2312560	1136373	695273	1122045	874961	854628	808167	801527	607367	1767664	1478597	2097920	1648119	1735153	1600299	2021314	1476072	2300931	1642783	2014956	3095412	2174372	1354613	2976389	1853511	819513	962174
Sphingosine 1-phosphate	7051	6916	4115	6690	5850	9111	3736	10256	10496	17040	9955	12368	9716	10847	8448	10363	16618	7249	3606	12385	13410	14561	7070	8773	13486	4916	8438
Sphinganine 1-phosphate	25325	17618	19457	19460	17962	7468	14412	7304	5848	63241	45197	27262	31956	24474	8151	16871	46698	23699	7160	19305	13742	12861	18181	26641	17743	29726	34486
Octanoic acid (caprylic acid)	683271	515391	670849	635487	653975	767724	728785	704159	738913	484580	569797	714877	545767	613156	555688	779032	600280	666654	653655	669103	656220	641039	749143	480224	715997	454963	786074
Nonanoic acid (pelargonic acid)	1639750	1303251	1609325	1600272	1339527	1497695	1435593	1582764	1652840	955953	1014722	1593046	1232362	1668522	1310813	1768582	1272512	1337685	1485616	1418170	1361955	1486623	1430971	1128453	1623534	1315289	1737926
Decanoic acid (capric acid)	1646753	1315186	1524368	1365432	1431667	1624338	1471796	1574010	1608806	855479	857725	1549936	1245710	1570110	1376321	1608198	1377312	1194054	1510954	1431304	1432872	1449054	1261308	1183820	1481021	1349554	1594219
Dodecanoic acid (lauric acid)	1002708	855292	989121	982693	952858	863729	745757	739680	763152	572507	841459	675592	630420	725426	541834	821275	894352	796523	625116	676766	728611	787546	1399519	815863	811496	787522	807340
Tetradecanoic acid (myristic acid)	4321170	3352703	5008216	5361914	4656704	4158105	3751231	3232321	3343396	3216213	3709211	4513916	3096777	3883845	4400438	3112716	3655566	3514249	3185230	2561074	4120891	3725924	3503683	3263783	4398868	5643040	4091590
Hexadecanoic acid (palmitic acid)	50153220	51218420	46568560	32465400	43055520	38238710	39479740	29261620	33422590	32579670	42213240	48524710	48503530	49675680	62566420	46140900	33438370	37424670	31256120	31705980	53683680	35149300	34758880	34732800	42813920	47261940	46580460
Octadecanoic acid (stearic acid)	12648040	9045405	10282430	11253780	14633630	6994518	9714896	5770372	7245308	15102470	12860330	11804820	14685120	11265950	7485410	11151580	19209580	10903840	8401593	8746181	10033400	6846552	9674794	9753077	9576359	12361120	17369950
Tetradecenoic acid (myristoleic acid)	629865	511475	601328	588583	704794	562428	513553	504549	545061	418043	443162	454595	405076	409500	439242	476660	590899	511832	414615	425476	593639	489270	510411	474025	560600	689225	569075
Hexadecenoic acid (Palmitoleic acid)	15596330	11996730	18985100	11406100	13044080	12636730	11861650	5992768	7763862	7933006	7753770	9363380	5927410	11080840	13585900	7749986	6166988	7464564	6104020	4921900	13776350	8086562	8110756	5612838	14382920	33696400	9921376
Octadecenoic acid (Oleic acid)	59131870	48664180	57700030	34366940	39301880	40888910	44220030	18084470	19813590	23507970	29825410	32894710	28913180	35801700	41485900	27444330	18636680	36383600	19638160	18101930	39741640	27190660	22303370	22750880	34951820	51042860	23268930
Linoleic acid ((9Z,12Z)-Octadecadienoic acid)	55692490	65381900	27513440	19589230	24497920	21420500	16853800	12796790	15599150	31044430	35109000	39594100	35078320	37836290	63068600	24130460	19129050	26797920	18389310	17746610	45395930	20473150	15582540	27595290	30313870	40648140	23828380
a-Linolenic acid (Octadecatrienoic acid)	4039935	5610962	2388426	1571814	2576828	1925315	1216863	1156616	1749462	4020181	4237441	3930075	4209818	3088906	7355450	1942076	2030697	2827688	1734366	1761269	5493360	2231499	970202	2901167	3907753	6991944	3022395
Arachidonic acid (Eicosatetraenoic acid)	18038920	19401070	11556210	9623156	10284210	8863837	8963206	6178920	5564602	17516090	19091940	14852040	27295690	13807880	23044490	13291950	9809870	10542660	10090110	6328858	13946540	7661724	6379316	20329800	9203485	17067590	8230814
Docosahexaenoic acid	15115050	13448910	8139548	4969338	5111364	4203406	7064032	3291874	3266196	7977380	12197650	5934218	9193520	7878614	11580740	6250590	6330630	7240106	4130753	3306739	7996218	4095156	2888634	10474210	5505064	10562300	4275336
Dodecanedioic acid	167175	131814	134330	159175	135400	135375	143021	134854	145812	117202	133610	146715	141530	164512	176371	163042	137633	196128	164890	156813	157067	153461	142087	123607	156846	144359	161088
Eicosapentaenoic acid	1478742	2056789	1125992	816615	1163012	1078471	904983	594968	1151397	1860040	1628294	1075199	971626	1279208	2101190	770082	1334695	1151856	894169	576650	1844729	653492	721053	1136253	1454495	3319017	1787993
Dihomo-gamma-linolenic acid ((8Z-11Z-14Z)-Icosatrienoic acid)	3028409	3581340	1703432	1215202	1652425	1220588	1167752	1075085	1214334	1305808	1554145	1405667	1654544	1508445	1921204	1201393	1005168	1187528	1082426	865849	1849729	909713	971669	1081249	1593285	2402573	1233198
Docosapentaenoic acid ((7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid)	1223586	1233778	740676	591660	771985	518130	574052	365533	512496	1097290	1156042	727113	1133829	885178	1265702	614378	620439	597356	554521	453054	1306916	492374	450610	2330351	853496	1394229	799387
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	KEGG ID	m/z	r.t.
L-aspartate	C00049	132.0289	0.58
L-cystine	C00491	239.0156	0.64
ATP	C00002	505.9886	0.55
ADP	C00008	426.0220	0.56
GDP	C00035	442.0170	0.56
GMP	C00144	362.0508	0.60
CMP	C00055	322.0443	0.59
Cytidine	C00475	242.0795	0.63
UMP	C00105	323.0287	0.60
Uracil	C00106	111.0186	0.67
IMP	C00130	347.0396	0.61
Xanthine	C00385	151.0251	0.65
(S)(+)-Allantoin	C02350	157.0358	0.65
Urate	C00366	167.0202	0.62
5-6-Dihydrothymine	C00906	127.0499	0.63
4-Pyridoxate	C00847	182.0430	0.66
UDP-glucose	C00029	565.0476	0.54
ADP-D-ribose	C01882	558.0643	0.56
Phosphate	C00009	96.9682	0.59
Diphosphate	C00013	176.9344	0.59
D-Glucose	C00031	179.0554	0.63
D-Glucose 6-phosphate	C02965	259.0223	0.57
D-Fructose 1-6-bisphosphate	C00354	338.9891	0.58
D-Glyceraldehyde 3-phosphate/Glycerone phosphate	C00118	168.9893	0.58
1-3-Bisphosphoglycerate	C00236	264.9526	0.63
2/3-Phospho-D-glycerate	C00631	184.9847	0.54
Phosphoenolpyruvate	C00074	166.9740	0.55
Pyruvate	C00022	87.0073	0.61
Lactate	C01432	89.0229	0.60
Maltose	C00208	341.1093	0.64
Maltotriose	C01835	503.1620	0.64
Mannitol	C00392	181.0701	0.65
D-Ribose	C00121	149.0448	0.64
D-Rhamnose	C01684	163.0604	0.64
D-Arabitol	C01904	151.0603	0.64
Citrate	C00158	191.0188	0.58
2-Oxoglutarate	C00026	145.0134	0.65
2-Oxoglutaramate	C00940	144.0290	0.60
Succinate	C00042	117.0180	0.57
Fumarate	C00122	115.0023	0.58
Malate	C00149	133.0130	0.56
2-Hydroxyglutarate/Citramalate	C02630	147.0291	0.57
D-Glucono-1-5-lactone 6-phosphate	C01236	257.0067	0.72
D-Erythrose 4-phosphate	C00279	199.0007	0.57
Sedoheptulose 1-phosphate	C06222	289.0332	0.57
alpha-D-Ribose 1-phosphate	C00620	229.0115	0.58
5-Phospho-alpha-D-ribose 1-diphosphate	C00119	388.9425	0.60
Glutathione disulfide	C00127	611.1446	0.53
Ascorbate	C00072	175.0238	0.60
Dehydroascorbate	C05422	173.0080	0.67
5-L-Glutamyl-taurine	C05844	253.0499	0.59
Cystathionine	C00542	221.0597	0.62
Argininosuccinate	C03406	289.1154	0.58
N-Acetylneuraminate	C00270	308.0983	0.59
N-Glycoloyl-neuraminate	C03410	324.0936	0.59
alpha-D-Glucosamine 1-phosphate	C06156	258.0382	0.58
1-4-beta-D-Xylan	C02352	131.0339	0.64
CMP-N-acetylneuraminate	C00128	613.1403	0.54
4-Acetamidobutanoate	C02946	144.0654	0.64
trans-4-Hydroxy-L-proline	C01157	130.0498	0.63
Pantothenate	C00864	218.1028	0.65
5-6-Dihydrouracil	C00429	113.0342	0.63
Taurine	C00245	124.0060	0.63
3-Sulfino-L-alanine	C00606	152.0012	0.71
3-Sulfocatechol	C06336	188.9857	0.76
L-Cysteate	C00506	167.9961	0.59
5-Hydroxyindoleacetate	C05635	190.0535	0.65
quinolinic acid	C03722	166.0166	0.62
2-Aminomuconate	C02220	159.0290	0.62
3D-(3-5/4)-Trihydroxycyclohexane-1-2-dione	C04287	159.0297	0.62
1D-myo-Inositol 1-4-bisphosphate	C01220	338.9891	0.57
Glycerol 3-phosphate	C00093	171.0056	0.58
Ethanolamine phosphate	C00346	140.0106	0.61
Sphingosine 1-phosphate	C06124	378.2416	3.85
Sphinganine 1-phosphate	C01120	380.2557	3.75
Octanoic acid (caprylic acid)	C06423	143.1065	2.04
Nonanoic acid (pelargonic acid)	C01601	157.1223	2.15
Decanoic acid (capric acid)	C01571	171.1380	2.23
Dodecanoic acid (lauric acid)	C02679	199.1698	2.43
Tetradecanoic acid (myristic acid)	C06424	227.2012	2.70
Hexadecanoic acid (palmitic acid)	C00249	255.2326	3.12
Octadecanoic acid (stearic acid)	C01530	283.2642	3.77
Tetradecenoic acid (myristoleic acid)	C08322	225.1855	2.49
Hexadecenoic acid (Palmitoleic acid)	C08362	253.2170	2.76
Octadecenoic acid (Oleic acid)	C00712	281.2483	3.17
Linoleic acid ((9Z,12Z)-Octadecadienoic acid)	C01595	279.2327	2.82
a-Linolenic acid (Octadecatrienoic acid)	C06427	277.2171	2.59
Arachidonic acid (Eicosatetraenoic acid)	C00219	303.2328	2.71
Docosahexaenoic acid	C06429	327.2328	2.60
Dodecanedioic acid	C02678	229.1444	1.79
Eicosapentaenoic acid	C06428	301.2172	2.52
Dihomo-gamma-linolenic acid ((8Z-11Z-14Z)-Icosatrienoic acid)	C03242	305.2485	2.90
Docosapentaenoic acid ((7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid)	C16513	329.2487	2.75
METABOLITES_END
#END