#METABOLOMICS WORKBENCH Carol_Glez_20181221_084352 DATATRACK_ID:1589 STUDY_ID:ST001117 ANALYSIS_ID:AN001813 PROJECT_ID:PR000748
VERSION             	1
CREATED_ON             	December 26, 2018, 12:51 pm
#PROJECT
PR:PROJECT_TITLE                 	A Metabolomic study of hibernating Syrian hamster brain: in search of
PR:PROJECT_TITLE                 	neuroprotective agents
PR:PROJECT_SUMMARY               	hamster brain samples, divided in 3 groups: torpor, arousal, control group were
PR:PROJECT_SUMMARY               	compared via metabolomics analysis
PR:INSTITUTE                     	Universidad CEU San Pablo
PR:LAST_NAME                     	Gonzalez-Riano
PR:FIRST_NAME                    	Carolina
PR:ADDRESS                       	Facultad de Farmacia, Universidad CEU San Pablo, Campus Monteprincipe, Boadilla
PR:ADDRESS                       	del Monte, Boadilla del Monte, Madrid, 28668, Spain
PR:EMAIL                         	car.gonzalez@ceindo.ceu.es
PR:PHONE                         	00 34 91 3724753
#STUDY
ST:STUDY_TITLE                   	A Metabolomic study of hibernating Syrian hamster brain: in search of
ST:STUDY_TITLE                   	neuroprotective agents
ST:STUDY_TYPE                    	Multiplatform non-targeted metabolomics
ST:STUDY_SUMMARY                 	hamster brain samples, divided in 3 groups: torpor, arousal, control group were
ST:STUDY_SUMMARY                 	compared via metabolomics analysis
ST:INSTITUTE                     	Universidad CEU San Pablo
ST:LABORATORY                    	CEMBIO (Centre for Metabolomics and Bioanalysis)
ST:LAST_NAME                     	Gonzalez-Riano
ST:FIRST_NAME                    	Carolina
ST:ADDRESS                       	Facultad de Farmacia, Universidad CEU San Pablo, Campus Monteprincipe, Boadilla
ST:ADDRESS                       	del Monte, Boadilla del Monte, Madrid, 28668, Spain
ST:EMAIL                         	car.gonzalez@ceindo.ceu.es
ST:PHONE                         	00 34 91 3724753
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mesocricetus Auratus
SU:TAXONOMY_ID                   	10036
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	A1	hibernation:arousal	
SUBJECT_SAMPLE_FACTORS           	-	A3	hibernation:arousal	
SUBJECT_SAMPLE_FACTORS           	-	A6	hibernation:arousal	
SUBJECT_SAMPLE_FACTORS           	-	A10	hibernation:arousal	
SUBJECT_SAMPLE_FACTORS           	-	A11	hibernation:arousal	
SUBJECT_SAMPLE_FACTORS           	-	C1	hibernation:control	
SUBJECT_SAMPLE_FACTORS           	-	C2	hibernation:control	
SUBJECT_SAMPLE_FACTORS           	-	C3	hibernation:control	
SUBJECT_SAMPLE_FACTORS           	-	C4	hibernation:control	
SUBJECT_SAMPLE_FACTORS           	-	C5	hibernation:control	
SUBJECT_SAMPLE_FACTORS           	-	T2	hibernation:torpor	
SUBJECT_SAMPLE_FACTORS           	-	T4	hibernation:torpor	
SUBJECT_SAMPLE_FACTORS           	-	T5	hibernation:torpor	
SUBJECT_SAMPLE_FACTORS           	-	T10	hibernation:torpor	
SUBJECT_SAMPLE_FACTORS           	-	T11	hibernation:torpor	
#COLLECTION
CO:COLLECTION_SUMMARY            	A total of 15 male 3-month-old Syrian hamsters had free access to food and water
CO:COLLECTION_SUMMARY            	and were kept at 23C with an 8:16-h light/dark cycle for a four to six-week
CO:COLLECTION_SUMMARY            	acclimatization period in our animal facility. All animals were euthanized by
CO:COLLECTION_SUMMARY            	decapitation. Brains were then removed and immediately transferred to a
CO:COLLECTION_SUMMARY            	N2(l)-containing recipient to freeze the tissues.
CO:SAMPLE_TYPE                   	Brain
#TREATMENT
TR:TREATMENT_SUMMARY             	the whole right hemisphere (300 mg approx.) was analyzed to decrease possible
TR:TREATMENT_SUMMARY             	biological variability due to the brain region employed. Brain homogenate was
TR:TREATMENT_SUMMARY             	prepared by adding cold (-20°C) methanol:water (1:1, v/v), (1:10
TR:TREATMENT_SUMMARY             	tissue:solvent). Tissue disruption was achieved with TissueLyser LT homogenizer
TR:TREATMENT_SUMMARY             	(Qiagen, Germany) for metabolite extraction. Subsequently, 100 μL of brain
TR:TREATMENT_SUMMARY             	tissue homogenate was vortex-mixed with 320 μL of methanol for 2 min, followed
TR:TREATMENT_SUMMARY             	by the addition of 80 μL of MTBE for the extraction of non-polar compounds.
TR:TREATMENT_SUMMARY             	Then, vials were rapidly capped and placed on a shaker for 1 h at room
TR:TREATMENT_SUMMARY             	temperature. The extracted samples were centrifuged at 4000 g for 20 min at
TR:TREATMENT_SUMMARY             	20°C. For GC-MS analysis, 300 μL of supernatant was evaporated to dryness
TR:TREATMENT_SUMMARY             	(SpeedVac Concentrator System, Thermo Fisher Scientific, Waltham, MA, USA).
TR:TREATMENT_SUMMARY             	Methoxymation was then performed with 20 µL O-methoxyamine hydrochloride (15
TR:TREATMENT_SUMMARY             	mg/mL in pyridine) and vigorously vortex-mixed for 5 min. Vials were then
TR:TREATMENT_SUMMARY             	incubated in darkness at room temperature for 16 hours. For silylation, 20 μL
TR:TREATMENT_SUMMARY             	of BSTFA:TMCS (99:1) was added, vortex-mixed for 5 min, and capped vials were
TR:TREATMENT_SUMMARY             	placed in the oven at 70°C for 1 h. Finally, 100 μL of heptane containing
TR:TREATMENT_SUMMARY             	C18:0 methyl ester (10 ppm) as Internal Standard (IS) was added to each vial
TR:TREATMENT_SUMMARY             	prior to injection. For LC-MS analysis, 90 μL of supernatant was transferred to
TR:TREATMENT_SUMMARY             	an Ultra-High Performance Liquid Chromatography-Mass (UHPLC-MS) chromatography
TR:TREATMENT_SUMMARY             	vial with insert and was directly injected into the system. For CE-MS analysis,
TR:TREATMENT_SUMMARY             	200 μL of initial brain homogenate was centrifuged separately at 16000 g for 30
TR:TREATMENT_SUMMARY             	min at 15°C. 150 μL of supernatant was evaporated to dryness using the
TR:TREATMENT_SUMMARY             	SpeedVac, and re-suspended in 150 μL of 0.2 mM Methionine Sulfone (IS) in 0.1 M
TR:TREATMENT_SUMMARY             	formic acid. Samples were vortex-mixed, sonicated, and then centrifuged at 16000
TR:TREATMENT_SUMMARY             	g for 20 min at 4°C. Finally, 100 μL of supernatant was transferred to a CE-MS
TR:TREATMENT_SUMMARY             	vial for the analysis.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	the whole right hemisphere (300 mg approx.) was analyzed to decrease possible
SP:SAMPLEPREP_SUMMARY            	biological variability due to the brain region employed. Brain homogenate was
SP:SAMPLEPREP_SUMMARY            	prepared by adding cold (-20°C) methanol:water (1:1, v/v), (1:10
SP:SAMPLEPREP_SUMMARY            	tissue:solvent). Tissue disruption was achieved with TissueLyser LT homogenizer
SP:SAMPLEPREP_SUMMARY            	(Qiagen, Germany) for metabolite extraction. Subsequently, 100 μL of brain
SP:SAMPLEPREP_SUMMARY            	tissue homogenate was vortex-mixed with 320 μL of methanol for 2 min, followed
SP:SAMPLEPREP_SUMMARY            	by the addition of 80 μL of MTBE for the extraction of non-polar compounds.
SP:SAMPLEPREP_SUMMARY            	Then, vials were rapidly capped and placed on a shaker for 1 h at room
SP:SAMPLEPREP_SUMMARY            	temperature. The extracted samples were centrifuged at 4000 g for 20 min at
SP:SAMPLEPREP_SUMMARY            	20°C. For GC-MS analysis, 300 μL of supernatant was evaporated to dryness
SP:SAMPLEPREP_SUMMARY            	(SpeedVac Concentrator System, Thermo Fisher Scientific, Waltham, MA, USA).
SP:SAMPLEPREP_SUMMARY            	Methoxymation was then performed with 20 µL O-methoxyamine hydrochloride (15
SP:SAMPLEPREP_SUMMARY            	mg/mL in pyridine) and vigorously vortex-mixed for 5 min. Vials were then
SP:SAMPLEPREP_SUMMARY            	incubated in darkness at room temperature for 16 hours. For silylation, 20 μL
SP:SAMPLEPREP_SUMMARY            	of BSTFA:TMCS (99:1) was added, vortex-mixed for 5 min, and capped vials were
SP:SAMPLEPREP_SUMMARY            	placed in the oven at 70°C for 1 h. Finally, 100 μL of heptane containing
SP:SAMPLEPREP_SUMMARY            	C18:0 methyl ester (10 ppm) as Internal Standard (IS) was added to each vial
SP:SAMPLEPREP_SUMMARY            	prior to injection. For LC-MS analysis, 90 μL of supernatant was transferred to
SP:SAMPLEPREP_SUMMARY            	an Ultra-High Performance Liquid Chromatography-Mass (UHPLC-MS) chromatography
SP:SAMPLEPREP_SUMMARY            	vial with insert and was directly injected into the system. For CE-MS analysis,
SP:SAMPLEPREP_SUMMARY            	200 μL of initial brain homogenate was centrifuged separately at 16000 g for 30
SP:SAMPLEPREP_SUMMARY            	min at 15°C. 150 μL of supernatant was evaporated to dryness using the
SP:SAMPLEPREP_SUMMARY            	SpeedVac, and re-suspended in 150 μL of 0.2 mM Methionine Sulfone (IS) in 0.1 M
SP:SAMPLEPREP_SUMMARY            	formic acid. Samples were vortex-mixed, sonicated, and then centrifuged at 16000
SP:SAMPLEPREP_SUMMARY            	g for 20 min at 4°C. Finally, 100 μL of supernatant was transferred to a CE-MS
SP:SAMPLEPREP_SUMMARY            	vial for the analysis
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Agilent 7890A
CH:COLUMN_NAME                   	Agilent 122-5532G
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Agilent 5975C
MS:INSTRUMENT_TYPE               	Single quadrupole
MS:MS_TYPE                       	EI
MS:ION_MODE                      	POSITIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	peak area
MS_METABOLITE_DATA_START
Samples	A1	A3	A6	A10	A11	T2	T4	T5	T10	T11	C1	C2	C3	C4	C5
Factors	hibernation:arousal	hibernation:arousal	hibernation:arousal	hibernation:arousal	hibernation:arousal	hibernation:torpor	hibernation:torpor	hibernation:torpor	hibernation:torpor	hibernation:torpor	hibernation:control	hibernation:control	hibernation:control	hibernation:control	hibernation:control
Beta-alanine	15792	19551	17318	16539	19389	20332	18175	13497	14877	17254	18553	18654	13211	17373	17570
beta-L-(-)-Fucopyranose	2504	2656	2666	2053	3660	3219	3181	2768	2933	4420	3083	3419	1648	2348	4163
phosphoric acid	8101872	8111725	7511640	7508799	9396395	10148489	7817972	6579897	7428831	8755614	9442123	8050838	5518614	7442830	9123015
O-phosphocolamine	13244	18325	18588	13389	21992	18950	21420	14246	12750	15470	16885	12059	9668	11069	13759
glucoheptonic acid	2383	1865	1063	2282	1714	2698	3022	2748	2225	3102	2451	1370	892	1526	3190
pyrophosphate	37318	48516	40262	42041	37979	39180	41979	38321	40882	47616	49940	49755	43635	42284	44885
putrescine	1212	1376	1093	676	1655	1840	1044	1580	1297	1123	1063	653	261	790	641
heptadecanoic acid	4117	3565	4275	3353	5230	4783	3421	3654	3969	4143	3707	3317	2831	3724	4770
arachidic acid	4977	3431	4530	4938	5424	6006	4302	3677	4714	5594	3089	3323	3015	3591	4533
pyruvic acid	1620	2600	2253	2250	2132	6853	2621	2107	1822	1768	1970	2642	1550	3177	2340
L-lactic acid	328621	299860	310229	236131	213153	264488	140918	139781	115676	152843	306245	294759	203703	224309	303377
hypotaurine	2700	3821	3108	2513	3204	3698	3698	3094	2789	2239	2898	3086	1621	1984	3045
sarcosine	258329	284483	331435	339178	173206	200384	208106	214556	298712	197162	178426	266170	275595	370282	274556
myristic acid	4624	4371	4584	4030	3800	5139	4565	3388	3998	5199	3937	2734	3374	3144	3238
L- sorbose 2	14300	19010	15802	10797	16181	19738	17877	18539	22098	20333	15269	12181	10015	11732	19597
succinic acid	5022	9618	7500	8517	6528	10676	9221	9448	8027	6606	7464	8008	6550	6057	8361
ribonic acid-gamma-lactone 1	2707	2700	2481	3668	3213	3503	2397	1887	2255	3150	2482	2305	1901	3907	2200
uracil	46856	50769	44225	44807	55983	55203	47798	42899	40822	49417	52453	45893	35722	37691	53002
uric acid	270935	257881	244742	273275	308953	329465	257543	225445	253580	276811	298087	263040	186101	228717	290675
urea	61406	53197	58803	67469	75697	63436	54703	54276	45984	56882	54943	55162	33866	36739	44749
xanthine	68698	64080	64775	48858	86635	57295	60318	46814	61697	61623	77727	51633	35530	47303	73602
L-proline	159159	174706	169968	152178	187916	212138	157688	139312	148209	174582	102451	103796	68716	69821	104899
3-hydroxy-3-methylglutaric acid (dicrotalic acid)	921	1129	1413	750	1408	1392	708	963	694	816	944	744	543	850	830
D-threitol	2717	3298	3143	2468	3224	3937	2700	3106	2390	2717	1794	1983	997	1360	1460
D-galactose	179684	251737	158909	177308	270309	352551	469580	353576	444073	399200	109479	107716	82373	86291	160175
L-asparagine	4518	4848	4559	3884	4395	4741	4194	3745	4191	4523	6338	5622	4086	4292	6008
benzoic acid	5244	5978	6679	4605	4901	4480	4962	4479	4030	4390	5522	4384	3480	3695	4401
fructose	20676	26189	21831	18365	25370	27465	28530	25889	28328	28796	23353	18527	14779	18265	29582
2,3-dihydroxypyridine	1415	1291	1754	1338	999	1720	1775	973	1551	1256	1203	1185	1105	1087	1882
cholesterol	4788534	4239004	4644198	4855876	5618771	6215100	4800965	4281722	4639449	5611276	5419422	5537861	3623128	4672047	5320610
citric acid	24170	43553	31311	26958	34569	39397	42018	45012	37358	42087	21723	19113	14858	13764	17009
L-glutamic acid	821593	1057162	879954	893194	1183238	1193734	1048754	996729	1112794	1167970	1385264	1227136	873271	1007810	1416477
caprylic acid	434888	425759	395316	386260	505802	526161	416241	349831	392394	456482	479590	416211	279031	386150	466200
ribulose-5-phosphate	3685	5822	3979	4452	5283	5993	7997	5024	6956	5566	3662	4066	3521	3965	5119
glyceric acid	10814	12565	11270	9150	12791	23485	12613	10207	10197	11941	12247	10015	7022	9958	13315
threose 2	1247	1291	900	862	1424	985	1680	887	1139	1754	1317	1080	448	770	1469
D-glucose-6-phosphate	108539	108630	153125	122080	131207	216939	85987	211422	166284	196450	204689	126128	80921	80256	77663
D (+)altrose	179781	253253	158998	177526	270309	352302	478703	353576	444073	398945	119114	110661	86212	86248	163824
talose_R1	103707	143220	102154	87588	156881	212812	247200	189252	248357	213795	60044	52929	44965	47502	80020
talose_R2	12925	18545	13720	12334	20345	27563	34712	26289	34720	30794	9078	8060	5482	5945	12335
fumaric acid	59398	67037	64227	58176	71953	72208	57979	48113	47726	58565	95299	82537	58280	67388	105658
oleic acid	208296	166535	155285	148442	250528	239979	185798	142916	190151	217516	126831	115210	90706	135898	152940
D-allose 1	38804	46302	35754	36994	55037	39075	58596	41525	59495	55086	40038	26665	24511	26455	43500
1-methyl nicotinamide	16917	14118	17571	13320	16270	16261	13111	12462	12465	12569	20748	19029	12173	14153	20517
3-methyl-2-oxobutanoic acid	26403	29873	26818	28395	30232	25806	27870	29240	28898	29236	28699	29136	30015	27600	31074
4-guanidinobutyric acid	286784	298277	279164	265653	368820	323696	292731	234467	211115	272823	312889	249767	188761	229205	281415
stearic acid	393507	389231	322209	325055	503587	488074	378364	278756	371290	467317	382953	308242	252553	318467	406774
methyl oleate	1737	1005	1070	801	1226	1375	1128	413	1210	1672	1660	1130	538	912	1577
trans-4-hydroxy-L-proline 2	116783	131835	120020	113573	128774	133715	115413	110924	90581	102300	130872	107397	78288	88391	108657
Creatinine	662896	690690	557080	570326	794378	750989	657553	626310	735012	740628	856308	703580	565256	552541	807877
L-alanine	314281	496947	383046	350077	468633	514708	434060	341889	374107	492400	322153	280325	174681	183754	322518
L-serine	302494	311078	307770	280480	351033	376011	306642	280275	284441	319561	285163	263212	175525	201109	277335
aspartic acid	1511833	1753344	1569120	1484797	1863299	1963995	1760457	1556621	1530146	1787837	2153100	1981558	1398800	1579220	2171636
L-lysine	15920	14692	18891	12888	19229	18202	15717	13135	14415	15891	15216	9845	6054	7966	11522
inosine	16526	20652	16936	19257	19172	20810	16195	15160	16111	18465	30084	26521	18502	20362	27714
tyrosine	30557	30190	30980	25736	35087	36717	29678	22130	28135	30814	39876	36755	25105	28537	39339
L-leucine	30355	25360	25964	25581	29184	31465	23590	20924	22576	25315	30754	28013	18936	24391	30185
D-mannitol	6528	5877	7608	5387	6701	8395	7332	5753	6560	5730	5977	5413	3340	3541	4663
L-ornithine	5085	6316	4861	5026	6859	7574	6043	7077	6774	6345	5884	4756	3134	4867	6658
L-histidine	720	818	1253	882	1312	1081	1001	551	860	1536	883	405	167	388	649
L-valine	49534	50463	50143	48362	50421	54976	42722	40126	40408	48669	49591	47230	32969	37124	51579
L-threonine	47428	46748	51705	49674	56570	57772	49390	45876	48796	52381	43349	42301	27966	29770	41530
L-tryptophan	6235	5479	5753	6031	7402	7488	6299	5381	6126	5960	8924	7793	5613	6448	8587
N-acetyl-L-aspartic acid	5902	31936	10026	18242	15889	25696	9946	9708	10194	11877	28638	27199	25388	10059	26383
dihydroxyacetone phosphate	1867	1871	1319	1901	2282	2968	1775	1121	1999	2144	1839	1820	712	1272	1857
O-phospho-L-serine	3488	2654	2790	4122	2892	4012	4708	5073	3794	3066	4386	4041	2936	4244	3206
L-glutamine	12678	12878	13072	8097	16403	10595	10017	7880	8874	11440	12886	7712	6990	6165	12498
L-pyroglutamic acid	879976	999483	942575	870670	1003958	1002759	871155	859433	659847	753931	980090	823798	586293	661901	823650
glycine	288941	396444	407111	391919	427957	395943	322580	248150	370596	328447	410183	272166	166084	320144	355166
glycerol	737374	629061	533483	496482	807767	762682	570372	459252	589610	693622	615524	453960	318046	490904	611723
glycerol 1-phosphate	7542	8983	7158	5977	10603	10979	8373	7305	7830	9701	8151	5428	4676	5536	6824
glycolic acid	25304	22631	14877	14561	23869	30485	27365	16920	19396	21150	20977	13029	10852	18669	17183
hypoxanthine	247339	302052	266375	277249	297261	353776	282896	246789	246578	295876	340599	286215	215615	247248	320561
DL-isoleucine	31653	28315	29737	26745	26879	32760	24160	20821	24839	26579	33340	32903	20285	23471	32726
3-hydroxypyridine	3051	4168	4001	5148	4063	4698	2964	3425	4051	3432	3034	3996	3058	4181	3796
malonic acid	17360	16730	15871	14262	15299	19104	14254	13423	13347	16891	12967	14474	14133	6587	14298
2-hydroxypyridine	25174	29534	39888	47070	30228	42778	25114	26815	26926	26536	30217	34636	24163	32967	29980
allo-inositol	8385	10504	9031	9854	15034	10753	12792	11250	14840	17304	8454	5858	6609	7216	11545
myo-inositol	717135	686935	641841	728301	822391	870789	680505	593405	667291	727504	785085	688760	492522	602842	756540
D-malic acid	26742	26478	26484	25926	32882	33296	27671	22672	22362	27376	41823	35991	26842	31072	45857
nicotinamide	26111	28357	27703	23456	30780	29201	22120	23187	21394	24303	39125	32448	25721	25228	40989
lactamide	2349	1852	2682	1420	1489	1675	1271	1186	1038	1524	2094	2117	1513	1398	2704
acetoacetate	12031	13041	12957	13190	12074	14574	11716	14464	14459	13971	11224	15228	12728	13164	13030
oxalic acid	22249	28430	25720	26970	26124	29952	22429	27313	17806	27725	25019	31042	26351	24678	26914
palmitic acid	292695	280940	242836	242437	360608	383670	289568	219369	253323	323178	251963	215333	167555	222311	259109
11-Octadecenoic acid	102426	81849	63751	73893	132079	119366	84304	69665	73882	98453	68024	58099	40820	59899	63284
1-Monopalmitin	704463	858048	784605	754258	800502	1225253	891868	663665	683381	864009	853109	770089	396575	693589	873365
2-((2-Chloroethyl)ethylamino)ethanol	2139	2006	2195	1867	2657	2931	3120	2013	2492	2414	2532	2429	1977	2705	2623
2,3-Butanediol	1445434	1288442	1335528	1006372	930561	1123052	590058	606190	506363	649081	1309226	1301448	895690	963886	1313704
2-Butanol	259640	237020	246692	183921	166610	209007	112481	108923	96543	119694	238326	237212	162648	176575	240117
2-Butenedioic acid	936	1490	1285	1559	871	1744	1146	1039	1702	1661	1200	1412	1820	684	1352
2-Keto-l-gluconic acid	3594	2855	2673	3323	2847	2179	2675	2266	3087	2730	3521	3959	3048	3683	4543
2-Palmitoylglycerol	10658	11365	9532	10767	11659	15289	13700	9748	9567	12708	12107	9604	5325	10156	11551
2-Pyrrolidinone	28663	31930	33151	29884	32897	30998	27076	24448	24468	30051	29511	25074	21090	21506	29440
3,5-Dihydroxy-2H-1,2,4-oxadiazine	1329	2658	2101	1832	1409	4345	4446	3957	4144	1845	1547	1507	960	1133	1951
3-Aminodihydro-2(3H)-furanone	50196	36497	25330	34596	23684	56863	40891	49849	34439	60472	33415	55687	51297	29292	49386
3-Heptanol	6715	6775	8130	7576	7041	7527	6741	5961	7651	6090	6104	6908	6988	7521	6349
4-Aminobutanoic acid	194047	215919	191350	195261	186750	191957	170590	160000	144040	207355	181985	172899	149448	87463	189448
Acetamide	15649	16296	16741	13961	19638	20183	17419	14050	14592	18261	15620	13637	8245	9053	14171
Allyl(methoxy)dimethylsilane	39989	40085	38616	38642	38813	36630	36485	41309	40851	38819	38651	41763	39605	40815	42917
Aminomalonic acid	13576	12159	16696	13190	14726	17825	13265	11251	12930	13931	13367	13340	9582	13104	10604
Arabino-Hexos-2-ulose, 3,4,5,6-tetrakis-O-(trimethylsilyl)-, bis(dimethyl acetal)	2487	3803	2132	1908	4065	2553	3065	2381	2638	3097	3908	1818	1063	2205	3010
Arachidonic acid	57099	53364	41211	46856	80685	72081	60545	38226	48936	61325	41702	29388	20873	32723	43266
Boric acid	120352	75787	151227	90321	127743	70048	48973	51839	139700	63193	121834	86392	66135	531769	80425
D-(+)-Arabitol	1811	1034	1415	1043	2835	2617	1600	1920	1908	868	1409	1925	1375	1319	1039
D-Mannose, 2,3,4,5-tetrakis-O-(trimethylsilyl)-, O-methyloxime, 6-[bis(trimethylsilyl) phosphate]	39004	50539	42048	47045	74205	37842	56613	58552	68279	78181	44443	29136	27049	28250	47043
D-Ribose, 2,3,4-tris-O-(trimethylsilyl)-, O-methyloxime, 5-[bis(trimethylsilyl) phosphate]	36229	46322	36128	37608	65657	35721	74938	46485	58405	69666	41987	28016	26422	31867	36222
Ethanolamine	319033	267965	238646	173690	377617	387132	254450	193384	220394	287600	302871	201802	127062	247689	288008
Heptan-4-ol	11708	10819	13255	10491	9849	10739	8819	11006	10152	10715	11875	10314	9415	10300	10247
Hydroxylamine	5829	6046	6158	7277	6097	6869	5052	6383	6563	5636	5962	6460	6691	4888	5460
l-Norvaline	830600	881171	816661	801251	1065138	952668	864564	685752	641733	816203	930729	752495	560470	687874	838603
L-Threonic acid	7669	11070	7617	7829	10920	13525	11720	9871	9021	9216	8196	6466	5248	7334	8387
Myo-Inositol, 1,3,4,5,6-pentakis-O-(trimethylsilyl)-, bis(trimethylsilyl) phosphate	14657	13223	14366	11332	17616	27689	15197	13552	12699	11810	17573	17484	12734	11202	17203
phenoxyethanol	1539	1015	1241	1415	1232	1290	1521	1559	1725	1230	1118	1930	1324	1599	1253
Phenylalanine	23009	20808	21253	19806	20515	24368	17079	15249	18343	21081	25816	27724	15841	22806	26739
Phosphoric acid, bis(trimethylsilyl)monomethyl ester	241563	291102	261841	255615	273998	331418	244898	285893	329142	367450	291273	248403	205897	201679	262763
2,4,6-trimethyl-Pyridine	43452	41538	42365	40890	40591	44462	36261	42031	42508	43239	38512	43092	42763	39342	42189
Scyllo-Inositol	19020	18241	19530	17331	19771	22976	19950	15988	13795	16615	12918	11394	9285	12393	13547
Methyl Stearate (IS)	107183	112668	112736	109424	112451	113135	100690	103711	110637	113513	106508	109156	101952	109799	115912
adenosine	18517	17676	11963	13939	13560	18621	12254	11690	20017	27656	36717	27669	31995	29786	9879
D-Glucopyranose	33996	46801	21796	34026	58225	113584	16264	37501	42072	33576	9805	16867	10149	15755	9111
Uknown Monosaccharide	583873	805056	528965	554938	872656	1145092	1351460	1046147	1323215	1180525	386180	353605	278486	298191	518145
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	rtimes
Beta-alanine	12.044
beta-L-(-)-Fucopyranose	19.711
phosphoric acid	9.966
O-phosphocolamine	16.232
glucoheptonic acid	19.615
pyrophosphate	14.993
putrescine	15.709
heptadecanoic acid	19.8
arachidic acid	22.367
pyruvic acid	6.714
L-lactic acid	6.851
hypotaurine	14.113
sarcosine	8.032
myristic acid	16.887
L- sorbose 2	17.235
succinic acid	10.509
ribonic acid-gamma-lactone 1	15.052
uracil	10.777
uric acid	19.331
urea	9.599
xanthine	18.574
L-proline	10.321
3-hydroxy-3-methylglutaric acid (dicrotalic acid)	14.232
D-threitol	12.954
D-galactose	17.409
L-asparagine	14.984
benzoic acid	9.594
fructose	17.18
2,3-dihydroxypyridine	10.472
cholesterol	27.555
citric acid	16.615
L-glutamic acid	14.398
caprylic acid	9.81
ribulose-5-phosphate	19.603
glyceric acid	10.735
threose 2	12.371
D-glucose-6-phosphate	21.558
D (+)altrose	17.397
talose_R1	17.4
talose_R2	17.521
fumaric acid	10.94
oleic acid	20.504
D-allose 1	17.278
1-methyl nicotinamide	12.736
3-methyl-2-oxobutanoic acid	7.562
4-guanidinobutyric acid	13.348
stearic acid	20.675
methyl oleate	19.44
trans-4-hydroxy-L-proline 2	13.267
Creatinine	13.629
L-alanine	7.495
L-serine	11.174
aspartic acid	13.207
L-lysine	17.643
inosine	23.396
tyrosine	17.871
L-leucine	9.945
D-mannitol	17.81
L-ornithine	16.632
L-histidine	17.658
L-valine	9.151
L-threonine	11.464
L-tryptophan	20.349
N-acetyl-L-aspartic acid	14.828
dihydroxyacetone phosphate	15.929
O-phospho-L-serine	16.84
L-glutamine	16.092
L-pyroglutamic acid	13.232
glycine	10.456
glycerol	9.872
glycerol 1-phosphate	16.056
glycolic acid	7.049
hypoxanthine	18.6
DL-isoleucine	10.225
3-hydroxypyridine	8.047
malonic acid	8.919
2-hydroxypyridine	6.519
allo-inositol	17.245
myo-inositol	19.354
D-malic acid	12.794
nicotinamide	12.743
lactamide	7.959
acetoacetate	7.865
oxalic acid	7.883
palmitic acid	18.846
11-Octadecenoic acid	20.531
1-Monopalmitin	23.504
2-((2-Chloroethyl)ethylamino)ethanol	8.239
2,3-Butanediol	6.832
2-Butanol	6.825
2-Butenedioic acid	7.67
2-Keto-l-gluconic acid	15.946
2-Palmitoylglycerol	23.239
2-Pyrrolidinone	8.083
3,5-Dihydroxy-2H-1,2,4-oxadiazine	17.353
3-Aminodihydro-2(3H)-furanone	5.754
3-Heptanol	6.212
4-Aminobutanoic acid	10.281
Acetamide	11.06
Allyl(methoxy)dimethylsilane	7.251
Aminomalonic acid	12.499
Arabino-Hexos-2-ulose, 3,4,5,6-tetrakis-O-(trimethylsilyl)-, bis(dimethyl acetal)	12.593
Arachidonic acid	21.776
Boric acid	5.837
D-(+)-Arabitol	5.837
D-Mannose, 2,3,4,5-tetrakis-O-(trimethylsilyl)-, O-methyloxime, 6-[bis(trimethylsilyl) phosphate]	21.206
D-Ribose, 2,3,4-tris-O-(trimethylsilyl)-, O-methyloxime, 5-[bis(trimethylsilyl) phosphate]	18.154
Ethanolamine	9.803
Heptan-4-ol	6.087
Hydroxylamine	8.696
l-Norvaline	13.275
L-Threonic acid	13.393
Myo-Inositol, 1,3,4,5,6-pentakis-O-(trimethylsilyl)-, bis(trimethylsilyl) phosphate	22.126
phenoxyethanol	7.476
Phenylalanine	14.438
Phosphoric acid, bis(trimethylsilyl)monomethyl ester	8.514
2,4,6-trimethyl-Pyridine	18.667
Scyllo-Inositol	18.667
Methyl Stearate (IS)	19.663
adenosine	23.825
D-Glucopyranose	18.154
Uknown Monosaccharide	16.598
METABOLITES_END
#END