#METABOLOMICS WORKBENCH juliehaines_20241021_092215 DATATRACK_ID:5298 STUDY_ID:ST003526 ANALYSIS_ID:AN005790 PROJECT_ID:PR002169
VERSION             	1
CREATED_ON             	October 21, 2024, 9:29 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 from Berkeley Sickle
ST:STUDY_TITLE                   	Cell Anemia and beta-thalassemia mice
ST:STUDY_SUMMARY                 	Steady state metabolomics of spleen 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           	3022	F2-96-31	Genotype:WT (b-thal negative) | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-31
SUBJECT_SAMPLE_FACTORS           	3013	F2-96-32	Genotype:WT (b-thal negative) | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-32
SUBJECT_SAMPLE_FACTORS           	2978	F2-96-33	Genotype:WT (b-thal negative) | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-33
SUBJECT_SAMPLE_FACTORS           	3014	F2-96-34	Genotype:WT (b-thal negative) | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-34
SUBJECT_SAMPLE_FACTORS           	2974	F2-96-35	Genotype:WT (b-thal negative) | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-35
SUBJECT_SAMPLE_FACTORS           	3006	F2-96-36	Genotype:WT (b-thal negative) | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-36
SUBJECT_SAMPLE_FACTORS           	3016	F2-96-37	Genotype:WT (b-thal negative) | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-37
SUBJECT_SAMPLE_FACTORS           	3114	F2-96-38	Genotype:WT (b-thal negative) | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-38
SUBJECT_SAMPLE_FACTORS           	2973	F2-96-39	Genotype:WT (b-thal negative) | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-39
SUBJECT_SAMPLE_FACTORS           	3184	F2-96-40	Genotype:Aged Berk | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-40
SUBJECT_SAMPLE_FACTORS           	3118	F2-96-41	Genotype:Aged Berk | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-41
SUBJECT_SAMPLE_FACTORS           	3190	F2-96-42	Genotype:Aged Berk | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-42
SUBJECT_SAMPLE_FACTORS           	3191	F2-96-43	Genotype:Aged Berk | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-43
SUBJECT_SAMPLE_FACTORS           	3343	F2-96-47	Genotype:Aged Berk | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-47
SUBJECT_SAMPLE_FACTORS           	3359	F2-96-48	Genotype:Aged Berk | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-48
SUBJECT_SAMPLE_FACTORS           	3383	F2-96-49	Genotype:Aged Berk | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-49
SUBJECT_SAMPLE_FACTORS           	3288	F2-96-50	Genotype:Aged Berk | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-50
SUBJECT_SAMPLE_FACTORS           	3157	F2-96-51	Genotype:Aged B-Thals | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-51
SUBJECT_SAMPLE_FACTORS           	3113	F2-96-52	Genotype:Aged B-Thals | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-52
SUBJECT_SAMPLE_FACTORS           	3223	F2-96-53	Genotype:Aged B-Thals | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-53
SUBJECT_SAMPLE_FACTORS           	2970	F2-96-54	Genotype:Aged B-Thals | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-54
SUBJECT_SAMPLE_FACTORS           	3135	F2-96-55	Genotype:Aged B-Thals | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-55
SUBJECT_SAMPLE_FACTORS           	3095	F2-96-56	Genotype:Aged B-Thals | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-56
SUBJECT_SAMPLE_FACTORS           	3111	F2-96-57	Genotype:Aged B-Thals | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-57
SUBJECT_SAMPLE_FACTORS           	3112	F2-96-58	Genotype:Aged B-Thals | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-58
SUBJECT_SAMPLE_FACTORS           	3036	F2-96-59	Genotype:Aged B-Thals | Sample source:spleen	RAW_FILE_NAME(Raw file name)=F2-96-59
#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                   	Spleen
#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	F2-96-31	F2-96-32	F2-96-33	F2-96-34	F2-96-35	F2-96-36	F2-96-37	F2-96-38	F2-96-39	F2-96-40	F2-96-41	F2-96-42	F2-96-43	F2-96-47	F2-96-48	F2-96-49	F2-96-50	F2-96-51	F2-96-52	F2-96-53	F2-96-54	F2-96-55	F2-96-56	F2-96-57	F2-96-58	F2-96-59
Factors	Genotype:WT (b-thal negative) | Sample source:spleen	Genotype:WT (b-thal negative) | Sample source:spleen	Genotype:WT (b-thal negative) | Sample source:spleen	Genotype:WT (b-thal negative) | Sample source:spleen	Genotype:WT (b-thal negative) | Sample source:spleen	Genotype:WT (b-thal negative) | Sample source:spleen	Genotype:WT (b-thal negative) | Sample source:spleen	Genotype:WT (b-thal negative) | Sample source:spleen	Genotype:WT (b-thal negative) | Sample source:spleen	Genotype:Aged Berk | Sample source:spleen	Genotype:Aged Berk | Sample source:spleen	Genotype:Aged Berk | Sample source:spleen	Genotype:Aged Berk | Sample source:spleen	Genotype:Aged Berk | Sample source:spleen	Genotype:Aged Berk | Sample source:spleen	Genotype:Aged Berk | Sample source:spleen	Genotype:Aged Berk | Sample source:spleen	Genotype:Aged B-Thals | Sample source:spleen	Genotype:Aged B-Thals | Sample source:spleen	Genotype:Aged B-Thals | Sample source:spleen	Genotype:Aged B-Thals | Sample source:spleen	Genotype:Aged B-Thals | Sample source:spleen	Genotype:Aged B-Thals | Sample source:spleen	Genotype:Aged B-Thals | Sample source:spleen	Genotype:Aged B-Thals | Sample source:spleen	Genotype:Aged B-Thals | Sample source:spleen
L-aspartate	58068470	41000840	54636160	45308430	40027170	43141010	50311050	47919610	24725810	51780220	53193300	40026400	45300780	52871060	43704110	56450510	52633160	33492080	51620200	40824720	47420400	47624330	47972360	49365490	49225830	29477330
L-cystine	78185	38895	13745	51889	60229	40463	25126	116459	32272	63602	5953	24028	51936	2289	16181	10109	20617	70543	24275	38192	39497	40699	32183	35225	32666	41942
ATP	57198	240261	74118	186570	124964	472701	273755	3186	256619	46002	47431	69761	38626	510896	110219	598861	325810	3529	15718	34510	43778	19237	11957	66045	28838	90200
ADP	765263	1844853	1236756	1818404	1907308	3583303	3314065	54308	2487745	681592	931678	1196396	1942037	4984420	1463809	3133896	2375846	286905	483930	765672	798071	635223	270329	1508089	964763	1303729
GDP	76392	112627	67276	121785	115046	192041	232810	3602	82435	64218	81732	161376	107567	336039	82523	318865	210287	18719	28512	26865	98827	45964	21346	108538	75091	125883
GMP	5109266	3878529	4177504	3941424	2919833	3649374	3099627	2207842	1832040	5807286	5918738	5728740	4053382	3309418	3993347	3591023	4131179	4756804	5772960	4801724	5093826	4857684	6477482	4122451	6051182	4187508
CMP	218028	499555	652209	360076	500457	351329	368355	773965	187942	330779	279885	377319	306953	216947	111225	131289	168554	337047	486780	218073	351950	383500	359756	212028	339446	306817
Cytidine	1861938	2784951	2782662	2404002	2622957	2770029	2739574	2048253	1525876	1606957	1583448	1322476	1034470	2110743	1870795	1435495	1608872	1092718	2058083	1472617	2302924	2119495	1290915	1635450	2007956	1384604
dTMP	737584	49083	94572	64368	41232	66246	51780	27980	27370	340190	1119660	1292538	949080	1185320	380368	851087	804465	540703	760006	240732	824965	502355	1214387	433485	934425	1043938
Thymidine	1802441	496344	970406	641692	542430	496348	372723	328170	344755	1185555	1024794	1155796	994726	1270032	2389736	1336755	1385066	1490091	1216242	1414198	1401190	817550	2640246	730764	1258773	891836
UTP	1628	14225	4235	12980	11723	58596	29284	0	31729	741	623	1276	2946	57912	19574	87968	49210	0	0	1159	1864	0	1681	3682	0	3227
UDP	80238	229524	309803	183932	308645	368121	392858	253132	292186	99951	133413	133855	199821	723903	202685	436933	301651	160121	156859	139641	98540	95897	178287	144414	203455	117658
UMP	2065531	1763354	3105834	1998266	1921152	1827228	2187552	2542480	897466	1733227	2756466	3283176	2565071	2360175	871664	1427325	1405810	1868213	3806600	2331397	2942987	3220981	2942495	2328939	3352577	2911032
Uracil	2543859	2771547	2416337	1936701	3219120	2610677	1971017	2889683	1689476	6589762	3450727	1744590	2337273	2529729	4666184	2543393	3620081	3172209	3806348	3896596	2779383	4471834	5463896	3068124	4413878	3027315
IMP	3515415	3273199	2594337	1740103	1360672	2818908	1802795	1225035	940932	6193144	2930987	2621972	3052719	4021387	6973194	5631406	5558682	1913439	2657338	2640093	1669548	2399035	4817148	2378282	2613993	1541707
Xanthine	18714690	13085200	17842250	12478750	23213570	15843780	9066344	16345730	9245059	28881750	15532690	9458619	11360580	10132200	24831590	15286900	19205170	24918820	19631230	25139980	15058870	22229610	31488200	16672270	15405080	12456070
(S)(+)-Allantoin	410548	353088	606740	290540	308558	311253	376072	317233	287253	1199910	741384	862090	1644366	820819	1043064	621989	978752	633773	443334	721144	467325	399255	1051495	733229	565228	494966
Urate	7126404	7820430	15774360	7172834	11976230	9058171	8736539	6437614	5728796	9597631	7061600	6170940	7640794	5833542	9757772	6451584	8707787	10640520	5547624	9615888	10935000	8470985	9726091	9134251	11309030	8122614
3',5'-Cyclic AMP	22201	64141	113777	70118	373616	242328	278278	30523	271995	7721	16417	4145	17223	17746	21228	38314	53223	22642	19245	21862	14290	32461	5043	23020	42979	20547
5'-Phosphoribosyl-N-formylglycinamide	8183	0	7834	0	1178	0	0	0	0	50650	39835	23662	87371	143040	13070	53662	50886	9479	111816	45841	32131	11849	17914	7550	10100	4095
5-6-Dihydrothymine	1064730	725499	847878	751188	707877	629706	574731	788774	434086	1039638	884931	1034562	997884	652774	600419	635411	767915	947509	695743	681443	725383	587056	978000	638240	935527	556455
4-Pyridoxate	85178	83117	87460	110667	111567	112583	73414	53110	66344	82003	145891	104905	286797	201378	222406	136940	150377	164172	106912	106327	135985	99260	151320	122926	170427	116165
UDP-glucose	1130960	828727	858883	869126	857190	1050712	847319	1238753	621193	1134332	1050587	1684199	1208171	2178646	1300749	1884656	1602510	712184	1941940	1549790	1403771	1224466	1396040	804465	1220081	1053746
ADP-D-ribose	68888	1534202	1544734	1946495	1481338	1865283	1950584	535621	274952	471635	451031	1512708	1206154	1618728	659314	1008849	916793	67038	69869	1310000	2137868	1718002	15132	1910347	2285761	1970380
Phosphate	66396590	69729540	62357220	54681080	59629390	55119640	56071760	1395165	26387110	67092010	59147120	65708560	50261550	59981390	52084190	62746640	62324990	52072740	63373110	71380640	57978830	54152460	70747290	62583970	59345450	55195710
Diphosphate	7208122	6618400	6183258	5389848	6620738	6670860	5615422	4830	3509251	8811435	7961032	8387378	6943972	6285000	5956592	7860284	7265730	6258568	6827874	8300414	7709522	6623976	9231691	7352600	7018158	7313880
D-Glucose	2573480	4262698	5377328	3232669	3604109	2713062	3826936	5572748	2578598	3057571	2884180	3064483	1950456	3405228	3848572	2711912	2774388	2433546	2405793	1850575	2898962	2648654	1568841	2727717	2969949	2786161
D-Glucose 6-phosphate	3414883	4652794	6034102	4023129	3847429	2524063	2466513	5330590	1710052	9876319	3723671	3984716	1402747	1836044	891101	1022921	908197	7590664	16948260	7976288	2719759	6400032	6365166	1755127	2461167	1624083
D-Fructose 1-6-bisphosphate	427894	186661	232337	307418	163051	164384	168912	62458	16381	1890855	223489	890803	34712	138794	21600	214480	43800	204623	178580	211285	211713	231219	177013	52682	121191	135603
D-Glyceraldehyde 3-phosphate/Glycerone phosphate	908749	723890	889632	757611	680367	486003	502633	481331	197005	1038361	763022	670736	511057	292616	245018	239785	199281	879333	1343810	668283	610017	902365	969448	290666	612077	409882
1-3-Bisphosphoglycerate	15945	12892	32563	28570	31446	20845	19264	59284	11799	30798	75644	14356	23453	36323	34653	23104	27105	34082	9526	11661	13002	27672	35924	14481	19900	14099
2/3-Phospho-D-glycerate	368872	292824	264391	251990	228761	309241	412307	445	137916	416415	288085	606417	151800	626432	216210	569208	441592	88360	136636	254752	285251	84550	159258	264358	179123	301294
Phosphoenolpyruvate	10420	20783	22098	16277	11978	20871	19798	6041	10853	20510	26135	30012	9789	49804	17648	33677	28945	14490	8588	10438	17859	12891	15750	16514	12727	13114
Pyruvate	909065	1280114	3198564	1568003	2085202	1824058	2112955	1611782	1306472	1095718	1280270	806378	916148	789634	771266	605404	1005658	877688	719573	1183062	851862	1230017	853897	1176300	1313009	1091598
Lactate	117461400	118011100	280380200	165656300	180267100	175364500	196440000	126784200	112297100	163144800	142759600	96367690	92563010	99005400	83574650	66935890	105161400	123574400	92432410	151751500	116246400	148087800	150549400	148570400	169005900	124748100
Maltose	16676	48908	52450	6945	36548	8841	139148	72651	25925	63808	57192	24434	23266	302152	48263	36235	22044	38369	66457	39515	32150	315775	65418	15032	24151	8529
Maltotriose	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	5892	0	0	0	0	0	0	0
Mannitol	448025	406076	534338	396852	470668	427768	453717	606875	302088	784231	364137	412868	284862	218462	344770	214728	312482	529653	504925	516467	362848	381387	624332	269798	321570	315851
D-Ribose	77832	75420	150414	62212	61334	67076	56498	111571	36062	243193	103938	98754	224597	108420	148462	118024	100729	160153	86460	101447	61836	57776	147590	85799	68368	77232
D-Rhamnose	155272	146263	115768	165167	250677	176595	158249	361551	105536	348977	70744	66744	201735	113127	116636	172185	110977	184287	147616	131853	207108	321096	175698	183190	193542	202072
D-Arabitol	95599	187791	197352	155279	219581	181267	161638	231525	118378	118732	69679	50912	65905	43726	84385	59224	60875	99770	66469	92522	61867	95864	92393	98480	97667	98699
Citrate	3113566	7439678	9047086	6174270	8572889	7186860	6796784	3823568	4050619	3684660	4849004	9889053	8956620	6335550	4920066	6152270	6528482	6474206	5689124	3112233	3688973	4054234	5407666	3871173	5567390	6035724
2-Oxoglutarate	353119	668784	764386	647809	622292	492243	637245	906128	307447	481031	234108	363550	219744	282726	293107	324229	327116	323349	270872	388690	328443	444435	233088	419292	477577	374610
2-Oxoglutaramate	53943	36667	87330	37724	16440	29364	40160	33861	10477	64166	55594	45468	60702	31609	59550	15260	45526	58347	43069	73596	44311	21335	67104	45429	42008	50790
Succinate	2438234	2650669	3679159	2586536	2711424	4965314	5106903	1128619	3449222	2745204	3993825	3820247	5664262	7339178	8586673	6237164	6390384	1304888	1279721	4867472	4609730	4288653	4483439	5370230	7045662	5204430
Fumarate	1416090	1949771	1961218	2068493	2069081	1897476	1913930	2096884	1066802	1604772	1227650	1486930	1413202	1695591	863542	1265664	1269980	1259505	1703588	1571216	1219524	1437816	1296655	1208189	1392180	962815
Malate	12157390	13701060	17192140	12991190	14465650	12420510	12202980	8470038	7376192	15529890	12089830	14558300	10734430	15439750	6651048	10541670	10961090	13118560	15944940	13755380	9032339	10379470	13080100	6762942	9008792	10069120
2-Hydroxyglutarate/Citramalate	179442	284519	723368	249680	238379	330090	373067	330428	175794	139621	358659	95658	116127	324816	257795	82982	104915	214168	246863	436816	346267	292386	280514	193386	298441	267358
D-Glucono-1-5-lactone 6-phosphate	18563	19426	51110	23188	31888	8963	8697	32318	8279	61334	27726	14289	6140	9470	22726	528	340909	46164	120412	46781	13917	47060	29240	60097	14800	4991
D-Erythrose 4-phosphate	43681	78194	45953	42282	66952	49598	31181	56126	18291	111341	39660	28508	11539	17705	4784	3129	7077	86299	162452	89660	54626	67569	69821	15351	28338	8509
Sedoheptulose 1-phosphate	515224	738943	717614	423343	583491	404158	387900	820859	194002	805826	451871	700812	290510	344626	232533	299625	267050	1112287	1426326	858075	489745	715879	892133	440218	461010	392348
alpha-D-Ribose 1-phosphate	6522882	5143830	5471760	4426574	3353850	1816059	1910111	4765650	633210	3394307	2872475	4748474	2071384	1009595	400906	742362	516695	5413892	8706896	6712018	4985218	5720858	5539266	2272206	3410825	2909220
5-Phospho-alpha-D-ribose 1-diphosphate	6841	19590	9980	6792	18201	25370	18118	541	30996	8516	9826	19227	27639	34866	75906	50965	34951	0	2793	0	18595	7020	351	36341	23917	28691
Glutathione disulfide	1963038	2023720	2544235	1470431	1532383	1409740	1680734	1051680	1257099	3307649	3775983	2907063	1866195	1602364	2583893	2172688	2169738	2677210	2856761	2927871	1852688	1638609	2985747	1556635	1706100	1752080
Ascorbate	20422680	74132300	65261630	73660100	87803210	69894570	66982190	79894080	39626420	38371670	177517	21345230	65638	10544630	217020	7459208	85605	17747880	22943030	51769640	25866680	39849600	556697	22804380	38345720	21019420
Dehydroascorbate	2510896	5032600	4641284	4446604	4898334	3910283	5275520	5144708	1909993	3144147	1627627	2528509	1601293	1843620	1988567	1834430	2256850	2166403	2082917	3227226	2664802	3206645	1937003	3163579	3376523	2884833
5-L-Glutamyl-taurine	76147	98868	130295	92052	96396	77630	72730	200889	64547	124522	67373	101297	92806	67354	63447	56684	65797	85530	73388	109826	94796	113929	91188	77527	84628	63500
Cystathionine	75095	92202	141623	80899	72342	116628	105870	66205	75779	152479	17378	87779	40353	45611	47061	59466	24880	39911	16426	11632	33722	32322	37159	44273	24932	32402
3-Phosphonooxypyruvate	124007	103315	89885	176683	180076	152874	140059	171105	107147	181638	74336	150119	157002	104862	117675	159436	166524	145110	88822	66697	125127	152630	87824	147249	116501	106410
Argininosuccinate	92097	80274	118480	89798	107809	64589	56504	137075	68343	92983	76738	127049	75792	114149	58857	75125	134280	117723	120684	77559	70578	46794	95456	55157	65502	67937
N-Acetylneuraminate	435964	332603	439407	230504	556780	481266	318474	318169	293343	1212854	787424	476510	514660	548661	638293	569726	599757	377452	421251	1555209	529556	1011786	504110	625138	1254919	686886
N-Glycoloyl-neuraminate	205592	315182	558574	351211	3116460	1168402	992609	756194	1432358	2039298	130414	276113	227330	144320	158076	172890	210649	234466	221774	10453120	465851	2143152	285885	296915	2970943	1724312
alpha-D-Glucosamine 1-phosphate	351371	310538	338537	348667	278263	299667	286492	375429	206780	366803	239604	263655	232914	395388	256199	260503	296231	272852	328039	414871	285682	322276	311412	276801	303976	253985
1-4-beta-D-Xylan	47143	26585	130720	16966	28717	24163	23795	90445	27805	95253	37516	50714	47942	43889	15316	18608	11984	60527	68782	90309	38487	48507	53238	21817	49446	28678
CMP-N-acetylneuraminate	273361	256124	298013	180677	233191	208197	208655	167891	157906	490713	510535	431419	312549	334707	427872	413398	374210	327468	401999	439717	303468	267573	443628	220419	315270	283762
4-Acetamidobutanoate	20194	49799	74967	48368	37028	30282	25489	44408	26247	83781	44769	111661	44434	44265	42545	43319	33561	50960	41535	28768	45264	51038	57043	80557	56883	51597
trans-4-Hydroxy-L-proline	396680	494114	762189	448665	494607	415321	302815	754396	159497	1093378	511749	561935	555677	360591	313072	330493	327772	566588	824475	915765	467602	831395	903347	370487	568336	413810
Pantothenate	1828808	2177430	1177083	1934064	1707429	1745774	2095980	1465486	1141783	1093002	1258975	1147224	767761	974225	719406	932184	976497	1270266	1442079	1575067	2133647	1074261	1898186	1310309	988898	1231580
5-6-Dihydrouracil	313329	246162	226620	256069	209052	200130	174717	242095	153439	371266	378984	314622	286224	238579	306981	293855	318908	388516	327082	337161	321941	266847	399515	259025	279775	271569
Taurine	163018500	250210200	265544300	220896300	229672900	224464700	243611200	273178500	161368100	206529500	146720700	171605100	131323900	169561900	143450600	166728900	164992600	178463800	168987800	218459500	172520700	194164100	135549700	160572900	210517000	177814300
3-Sulfino-L-alanine	106635	177003	232833	159142	196026	150567	210460	221732	98273	121265	139552	100656	74840	75289	127662	120361	130813	234975	120156	145800	104464	127529	94763	136814	128931	99042
3-Sulfocatechol	29979	47590	680	0	6599	41398	31907	31934	75679	6294	0	42051	67992	29391	18157	17657	0	24199	0	0	22814	13682	0	39880	26129	224825
L-Cysteate	52075	39407	40374	35516	45717	65831	41514	46218	34808	36390	70826	27603	21987	14028	69509	44577	19837	17463	19283	30678	23232	29005	40057	75035	20083	33126
5-Hydroxyindoleacetate	498054	376609	353168	385943	334113	278442	230145	596089	190735	3022359	428973	815755	126106	191799	117198	141320	213656	906570	735240	900830	270041	583675	874954	178882	322395	401677
quinolinic acid	1911932	5512028	7604122	6564368	7920544	4673724	5300066	8248048	3060832	2104130	1031001	1413766	897037	1623188	1640461	1473573	1760860	2066419	1879321	3591275	1434706	2338637	830300	2446790	3260779	2187312
2-Aminomuconate	13995	93720	67159	72519	64106	92380	75290	52205	22565	41498	10896	42506	8596	18426	43836	14271	18887	20936	18194	56285	31058	28022	12339	26850	41055	13921
3D-(3-5/4)-Trihydroxycyclohexane-1-2-dione	13995	93720	67159	72519	64106	92380	75290	52205	22565	41498	10896	42506	8596	18426	43836	14271	18887	20936	18194	56285	31058	28022	12339	26850	41055	13921
1D-myo-Inositol 1-4-bisphosphate	427894	186661	232337	307418	163051	164384	168912	62458	16381	1890855	223489	890803	34712	138794	21600	214480	43800	204623	178580	211285	211713	231219	177013	52682	121191	135603
Glycerol 3-phosphate	1712801	3494224	2588016	1994876	4370800	5852458	5556218	1298758	4668492	3545873	3734977	5436554	7133118	11571960	15548040	12292740	10371820	1409656	1111364	602564	4514030	3704239	875047	8782017	7047544	6537774
Ethanolamine phosphate	17679500	28513340	27275750	28271010	28953710	28964560	33029100	11916750	17944490	15229180	11849160	11406460	6818272	10860690	12502560	12752260	11325310	13609220	14752820	16602440	13696240	15563400	13665920	14875080	16916090	14624010
Sphingosine 1-phosphate	38812	48051	66259	48098	47140	75162	86024	19682	43122	29291	66029	56481	50702	106472	82686	71113	96225	31314	39579	60702	47191	37271	35035	51896	44653	69891
Sphinganine 1-phosphate	20483	31954	52611	20248	27554	23344	11991	83052	16886	16584	10100	24736	28485	23985	31808	13412	18453	46299	23107	28819	26241	34731	35924	11873	44822	20438
Butanoic/Butyric acid	150486	177289	196084	174151	221497	223449	173237	675883	140055	273039	208703	214390	180443	516389	282333	262333	262095	331834	187764	203966	277506	257321	214675	367353	340552	455418
Pentanoate (valerate)	126838	120628	112835	157137	175734	133482	132966	524136	130019	246392	91863	118726	131918	183190	122392	157400	165050	379587	120424	115375	131917	210676	106527	158194	205941	141625
Hexanoic acid (caproate)	823831	1126107	1712239	1048005	1284120	1118016	959540	3794351	740252	878012	866503	885872	1180514	1315004	1342749	1164070	1381506	7971104	1034165	669899	1048070	1480165	1063676	1013591	1690082	871682
Heptanoic acid	414751	463128	583172	374578	443557	411916	447568	1445552	373398	431668	451996	428727	423146	521396	519788	455454	438322	900472	498385	449512	428487	480419	504452	389532	604469	469688
Octanoic acid (caprylic acid)	1235828	856597	1051378	982351	1076172	974737	934738	2619293	1055821	1480794	892768	947725	1280746	1414690	1266355	1582573	1870497	3435507	1725394	1178729	1520399	1875762	1580791	1902178	2522658	2244089
Nonanoic acid (pelargonic acid)	2238096	1994962	2212455	2191414	2301360	1877034	2180782	3283250	2275711	2081246	2080704	1555214	2095342	2236489	2297762	2079789	2165977	4546585	2198006	1886036	1811432	2414153	2403074	1768025	2610074	2070494
Decanoic acid (capric acid)	2257563	2169583	2598353	2061053	2409635	1552710	2039939	2920896	2474066	2271982	2243005	1980371	2041385	2454678	2486083	2313752	2183629	2689778	2425454	2058655	2053736	2237501	2617531	1352721	2231423	2421244
Dodecanoic acid (lauric acid)	1256898	1211692	1590035	1224976	1530012	886618	1432446	3545325	1459463	1181931	1095386	1047068	1010440	1429077	1359876	1210642	1051796	1638365	1244788	1019487	1235573	1183359	1216621	878825	1411838	945709
Tetradecanoic acid (myristic acid)	4993816	4738990	5026180	4420878	5119244	3500889	4322220	10604720	4874478	4270158	4103879	3867801	4066359	5292594	5828812	4139091	4787002	6560118	4772964	4242108	4399540	5214378	4948708	3898758	4957154	4305190
Hexadecanoic acid (palmitic acid)	32874030	39915720	46157730	30106230	42100290	30808540	30567240	79972020	31286680	46824080	34792470	31888290	58811600	28975030	37680170	36595670	36830050	50900440	37510340	41062400	33349660	45105240	41956540	31085240	42822040	29855690
Octadecanoic acid (stearic acid)	9274102	13952280	18988490	8658971	12275120	10987300	7799732	37546130	12918690	10462580	7694108	7962338	19016230	14304940	12167920	8267410	15808360	20457610	11061370	13798140	13848140	15755800	16354440	8086642	14751900	11935280
Tetradecenoic acid (myristoleic acid)	780058	838788	883113	691965	801027	558049	809733	1950154	944894	700464	672089	663552	570817	862549	809231	626246	729252	1106982	700987	787217	718197	718600	732082	523074	806722	675269
Hexadecenoic acid (Palmitoleic acid)	6570300	6516652	7448806	6366266	7246384	4775194	6255534	16263780	7059470	6599982	5986338	5527672	5230998	7431142	7593864	5107966	5856514	8216450	6483608	6048640	6020466	7276302	6192900	4652690	6865332	6038076
Octadecenoic acid (Oleic acid)	14537520	17516100	21127070	13798960	16085860	11235480	8371968	28163450	11629720	27753540	18547320	19483820	23653740	10336740	12735060	11957180	9378914	30603390	22393470	25699760	14851010	26018870	20239100	14095500	17145010	12917650
Linoleic acid ((9Z,12Z)-Octadecadienoic acid)	10550780	15200060	17731730	11051810	12773740	8876428	6455586	27662090	7751582	34094510	24808660	24158800	26603520	8473813	11212480	8289210	5646782	33130260	28495570	34495240	13944890	23053400	20182370	9457223	12532620	12628430
a-Linolenic acid (Octadecatrienoic acid)	678006	963589	836368	515118	666451	484178	338778	1165356	449261	1568244	1965978	1522935	1614017	794868	730190	740553	535729	2025073	2057240	1729691	772086	1158391	1572352	608236	821540	756176
Arachidonic acid (Eicosatetraenoic acid)	17047450	27001250	21286420	16131130	19982940	21459900	11585880	27948460	16386120	41142270	18050110	15563000	17847480	7272580	13998240	9983629	12314190	23502890	16898080	37714260	13176400	22307750	21093540	14271320	15254040	11948560
Docosahexaenoic acid	2376582	4185909	5481174	3387640	3671307	2574618	2717944	7293266	2429684	7587526	3060101	3458075	4724312	1538755	2124391	1886465	2045433	4202132	2933445	8553774	2289555	4210632	4390168	1663699	2876446	2079151
Dodecanedioic acid	137520	169142	171315	100481	115810	147467	132814	131624	115981	74980	153194	121104	129788	161467	140606	101720	123687	164977	159603	127023	137066	115123	142195	133593	172774	133398
Eicosapentaenoic acid	356807	293789	627465	312973	353203	192999	231407	664238	392415	874108	609019	533830	304002	374993	346497	309151	365843	760315	545832	955566	384156	549664	673192	264859	470811	398582
Dihomo-gamma-linolenic acid ((8Z-11Z-14Z)-Icosatrienoic acid)	890071	1392026	2353490	1059652	1525201	727000	614415	3115369	850930	3105997	1525210	1369124	1210322	440748	731335	752162	560179	2587423	2202510	3967615	1172794	2301991	1476570	906320	1095337	1104835
Docosapentaenoic acid ((7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid)	806216	1010668	2212245	976090	1394048	567365	617933	3354605	1033932	2845030	967047	1074989	1416283	466196	650483	562538	567098	2023937	1463859	3344635	1196855	1707349	1668892	805297	1355565	1177300
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
dTMP	C00364	321.0482	0.63
Thymidine	C00214	241.0830	0.68
UTP	C00075	482.9611	0.53
UDP	C00015	402.9977	0.64
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
3',5'-Cyclic AMP	C00575	328.0459	0.67
5'-Phosphoribosyl-N-formylglycinamide	C04376	313.0439	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
3-Phosphonooxypyruvate	C03232	182.9669	0.74
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
Butanoic/Butyric acid	C00246	87.0436	0.66
Pentanoate (valerate)	C00803	101.0595	0.66
Hexanoic acid (caproate)	C01585	115.0752	1.79
Heptanoic acid	C17714	129.0908	1.87
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