#METABOLOMICS WORKBENCH lgates_20230828_074413 DATATRACK_ID:4260 STUDY_ID:ST002969 ANALYSIS_ID:AN004878
VERSION                          	1
CREATED_ON                       	01-16-2024
#PROJECT
PR:PROJECT_TITLE                 	Polar metabolites in cecal tissue of mice treated with or without ampicillin and
PR:PROJECT_TITLE                 	tributyrin
PR:PROJECT_SUMMARY               	Polar metabolites were profiled in cecal tissue isolated from 8 week old female
PR:PROJECT_SUMMARY               	C57BL/6 mice treated with or without 1g/L ampicillin in drinking water and 200
PR:PROJECT_SUMMARY               	ul tributyrin gavage.
PR:INSTITUTE                     	Case Western Reserve University
PR:DEPARTMENT                    	Biochemistry
PR:LABORATORY                    	Gates
PR:LAST_NAME                     	Gates
PR:FIRST_NAME                    	Leah
PR:ADDRESS                       	Wood Building W456, 2109 Adelbert Road, Cleveland, Ohio 44106-4395
PR:EMAIL                         	leah.gates@case.edu
PR:PHONE                         	216-368-5572
PR:DOI                           	http://dx.doi.org/10.21228/M8V42S
#STUDY
ST:STUDY_TITLE                   	Polar metabolites in cecal tissue of mice treated with or without ampicillin and
ST:STUDY_TITLE                   	tributyrin
ST:STUDY_SUMMARY                 	The chromatin landscape integrates diverse cellular signals to regulate genome
ST:STUDY_SUMMARY                 	structure and subsequent biological functions, partly through posttranslational
ST:STUDY_SUMMARY                 	modifications (PTMs) on histone proteins. Many donor molecules for histone PTMs
ST:STUDY_SUMMARY                 	are metabolites and are therefore impacted by cellular metabolism and
ST:STUDY_SUMMARY                 	environmental cues. In this study, we aimed to investigate how chromatin and
ST:STUDY_SUMMARY                 	cellular metabolism are linked in the intestine. One class of metabolites in
ST:STUDY_SUMMARY                 	intestinal lumen is short chain fatty acids (SCFAs), which are generated by the
ST:STUDY_SUMMARY                 	commensal microbiota. We found that select histone PTMs (including acetylation,
ST:STUDY_SUMMARY                 	butyrylation, and propionylation) are located in intestinal epithelial cells and
ST:STUDY_SUMMARY                 	are dependent on the presence of microbes. Histone butyrylation is associated
ST:STUDY_SUMMARY                 	with active gene expression and regulated by the metabolite tributyrin, which
ST:STUDY_SUMMARY                 	increases metabolites related to butyrate metabolism and induces specific
ST:STUDY_SUMMARY                 	metabolic gene programs. Together, these studies demonstrate a physiological
ST:STUDY_SUMMARY                 	setting in which previously uncharacterized histone acylations are dynamically
ST:STUDY_SUMMARY                 	regulated through metabolites and associated with gene expression.
ST:INSTITUTE                     	Case Western Reserve University
ST:DEPARTMENT                    	Biochemistry
ST:LABORATORY                    	Gates
ST:LAST_NAME                     	Gates
ST:FIRST_NAME                    	Leah
ST:ADDRESS                       	Wood Building W456, 2109 Adelbert Road, Cleveland, Ohio 44106-4395
ST:EMAIL                         	leah.gates@case.edu
ST:PHONE                         	216-368-5572
ST:SUBMIT_DATE                   	2023-08-28
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENOTYPE_STRAIN               	C57BL/6J
SU:AGE_OR_AGE_RANGE              	8 weeks
SU:GENDER                        	Female
SU:ANIMAL_ANIMAL_SUPPLIER        	The Jackson Laboratory
SU:ANIMAL_HOUSING                	SPF
SU:ANIMAL_LIGHT_CYCLE            	12 hours
SU:ANIMAL_FEED                   	ad libitum
SU:ANIMAL_WATER                  	ad libitum
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	Cecum_AM_m10	Treatment:Ampicillin_Mock	RAW_FILE_NAME=MS237970QEM_leah_allis_10.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Cecum_AM_m6	Treatment:Ampicillin_Mock	RAW_FILE_NAME=MS237970QEM_leah_allis_06.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Cecum_AM_m7	Treatment:Ampicillin_Mock	RAW_FILE_NAME=MS237970QEM_leah_allis_07.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Cecum_AM_m8	Treatment:Ampicillin_Mock	RAW_FILE_NAME=MS237970QEM_leah_allis_08.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Cecum_AM_m9	Treatment:Ampicillin_Mock	RAW_FILE_NAME=MS237970QEM_leah_allis_09.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Cecum_AT_m11	Treatment:Ampicillin_Tributyrin	RAW_FILE_NAME=MS237970QEM_leah_allis_11.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Cecum_AT_m12	Treatment:Ampicillin_Tributyrin	RAW_FILE_NAME=MS237970QEM_leah_allis_12.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Cecum_AT_m13	Treatment:Ampicillin_Tributyrin	RAW_FILE_NAME=MS237970QEM_leah_allis_13.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Cecum_AT_m14	Treatment:Ampicillin_Tributyrin	RAW_FILE_NAME=MS237970QEM_leah_allis_14.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Cecum_AT_m15	Treatment:Ampicillin_Tributyrin	RAW_FILE_NAME=MS237970QEM_leah_allis_15.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Cecum_VM_m1	Treatment:Vehicle_Mock	RAW_FILE_NAME=MS237970QEM_leah_allis_01.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Cecum_VM_m2	Treatment:Vehicle_Mock	RAW_FILE_NAME=MS237970QEM_leah_allis_02.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Cecum_VM_m3	Treatment:Vehicle_Mock	RAW_FILE_NAME=MS237970QEM_leah_allis_03.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Cecum_VM_m4	Treatment:Vehicle_Mock	RAW_FILE_NAME=MS237970QEM_leah_allis_04.mzXML
SUBJECT_SAMPLE_FACTORS           	-	Cecum_VM_m5	Treatment:Vehicle_Mock	RAW_FILE_NAME=MS237970QEM_leah_allis_05.mzXML
#COLLECTION
CO:COLLECTION_SUMMARY            	Intestine sections were extracted, cleaned of all feces, washed in cold PBS, and
CO:COLLECTION_SUMMARY            	then flash-frozen in liquid nitrogen.
CO:SAMPLE_TYPE                   	Cecum
#TREATMENT
TR:TREATMENT_SUMMARY             	Treatment groups are: vehicle-treated with mock gavage (Vehicle_Mock or VM),
TR:TREATMENT_SUMMARY             	ampicillin-treated with mock gavage (Ampicillin_Mock or AM), or
TR:TREATMENT_SUMMARY             	ampicillin-treated with tributyrin gavage (Ampicillin_Tributyrin or AT). In
TR:TREATMENT_SUMMARY             	summary, mice were allowed to acclimate to water with 10g/L Splenda in drinking
TR:TREATMENT_SUMMARY             	tubes for at least one day. Water was then switched to either Splenda alone
TR:TREATMENT_SUMMARY             	(vehicle, n=5) or Splenda plus 1g/L ampicillin (Sigma catalogue# A1593;
TR:TREATMENT_SUMMARY             	ampicillin, n=10). Mice were treated for seven days with this drinking water,
TR:TREATMENT_SUMMARY             	and water was changed at least every several days. On day 7, mice were fasted
TR:TREATMENT_SUMMARY             	for 4 hours and then gavaged with either 200 ul tributyrin (Sigma catalogue#
TR:TREATMENT_SUMMARY             	W222305; n=5 of ampicillin treated group) or mock (25% glycerol, n=5 of
TR:TREATMENT_SUMMARY             	ampicillin treated group and n=5 of vehicle treated group). Mice were sacrificed
TR:TREATMENT_SUMMARY             	6 hours following gavage for tissue harvesting.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Samples were grinded in a mortar and pestle in liquid nitrogen and then weighed
SP:SAMPLEPREP_SUMMARY            	on an analytical scale. Polar metabolites were extracted in equal weight/volume
SP:SAMPLEPREP_SUMMARY            	80% methanol that included 15N and 13C fully-labeled amino acid standards
SP:SAMPLEPREP_SUMMARY            	(MSK-A2-1.2, Cambridge Isotope Laboratories, Inc). Samples were shaken for ten
SP:SAMPLEPREP_SUMMARY            	minutes in the cold room and then centrifuged at 16,000xg for ten minutes to
SP:SAMPLEPREP_SUMMARY            	remove debris and proteins. Samples were then dried under nitrogen and stored at
SP:SAMPLEPREP_SUMMARY            	-80°C until analysis by liquid chromatography mass spectrometry (LC-MS).
#CHROMATOGRAPHY
CH:INSTRUMENT_NAME               	Thermo QExactive orbitrap
CH:COLUMN_NAME                   	EMD Millipore ZIC-pHILIC (150 x 2.1mm, 5μm)
CH:COLUMN_TEMPERATURE            	40
CH:FLOW_GRADIENT                 	0-22 min linear gradient from 90% to 40% B; 22-24 min: held at 40% B; 24-24.1
CH:FLOW_GRADIENT                 	min: returned to 90% B; 24.1-30 min: equilibrated at 90% B.
CH:FLOW_RATE                     	0.150 mL/min
CH:SOLVENT_A                     	20 mM ammonium carbonate with 0.1% (v/v) ammonium hydroxide (adjusted to pH 9.3)
CH:SOLVENT_B                     	100% acetonitrile
CH:CHROMATOGRAPHY_TYPE           	HILIC
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:MS_COMMENTS                   	The mass spectrometer was operated with a spray voltage set to 3.5 kV and heated
MS:MS_COMMENTS                   	capillary temperature of 350°C. Polarity switching method was used. MS1 data
MS:MS_COMMENTS                   	was acquired with the scan ranges of 55-440 and 438-876 m/z. Software used
MS:MS_COMMENTS                   	include XCalibur QualBrowser 2.2 and Skyline Targeted Mass Spec Environment. The
MS:MS_COMMENTS                   	metabolite data are normalized to median metabolite signal. Specifically,
MS:MS_COMMENTS                   	metabolites with >8% background signal was subtracted, a mean internal
MS:MS_COMMENTS                   	standard normalization was performed to correct for observed differences in
MS:MS_COMMENTS                   	internal standard signals across samples, and the samples were normalized to the
MS:MS_COMMENTS                   	median metabolite signal.
MS:ION_MODE                      	UNSPECIFIED
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	Normalized Area
MS_METABOLITE_DATA_START
Samples	Cecum_AM_m10	Cecum_AM_m6	Cecum_AM_m7	Cecum_AM_m8	Cecum_AM_m9	Cecum_AT_m11	Cecum_AT_m12	Cecum_AT_m13	Cecum_AT_m14	Cecum_AT_m15	Cecum_VM_m1	Cecum_VM_m2	Cecum_VM_m3	Cecum_VM_m4	Cecum_VM_m5
Factors	Treatment:Ampicillin_Mock	Treatment:Ampicillin_Mock	Treatment:Ampicillin_Mock	Treatment:Ampicillin_Mock	Treatment:Ampicillin_Mock	Treatment:Ampicillin_Tributyrin	Treatment:Ampicillin_Tributyrin	Treatment:Ampicillin_Tributyrin	Treatment:Ampicillin_Tributyrin	Treatment:Ampicillin_Tributyrin	Treatment:Vehicle_Mock	Treatment:Vehicle_Mock	Treatment:Vehicle_Mock	Treatment:Vehicle_Mock	Treatment:Vehicle_Mock	
2-aminoadipic-acid	3.4703	2.7181	3.0336	3.5437	2.8190	3.2412	3.0254	2.6598	3.4493	3.5016	1.9954	2.1697	2.5689	2.7536	2.4550
2-deoxycytidine	0.4356	0.5544	0.7321	0.6649	0.4368	0.7100	0.5040	0.6705	0.5577	0.8334	0.2175	0.1439	0.4918	0.1811	0.1308
2-deoxyguanosine	0.1757	0.1984	0.2765	0.3061	0.2717	0.1972	0.2738	0.3101	0.4291	0.6732	0.1065	0.1628	0.1927	0.1124	0.1823
2-deoxyribose-1-phosphate	0.0181	0.0196	0.0296	0.0159	0.0174	0.0245	0.0165	0.0159	0.0164	0.0254	0.0100	0.0108	0.0040	0.0216	0.0124
2-deoxyuridine	0.0541	0.0558	0.0947	0.1149	0.0415	0.0746	0.1211	0.1699	0.1777	0.1217	0.0444	0.0102	0.0191	0.0431	0.0629
2-hydroxybutyrate	0.5863	0.4524	0.3401	0.5177	0.5579	0.4060	1.0768	0.6814	0.6908	0.5193	0.3817	0.1917	0.7200	0.9353	1.0349
2-hydroxyglutarate	2.2603	1.0443	1.8157	1.6083	1.9228	1.6065	1.8921	1.7197	2.3400	2.0371	2.3347	3.0580	3.4894	3.1571	3.4561
2-oxoadipic-acid	0.0049	0.0290	0.0276	0.0177	0.0385	0.0300	0.1114	0.0452	0.0722	0.0987	0.0072	0.0076	0.0097	0.0211	0.0007
3-hydroxybutyrate	1.4815	0.6261	1.2306	1.5530	1.9396	2.1941	31.2301	10.8429	19.3354	5.2019	5.1017	0.6457	6.4435	5.3628	4.7095
3-phosphoglyceric-acid_C0	0.8621	1.2312	0.9576	0.4464	1.0041	1.3529	1.0884	0.7839	0.7590	1.0287	0.9902	0.9347	0.2314	0.7800	0.5356
acetylcarnitine_C0	379.8050	227.7455	376.9524	272.4479	348.5648	329.7418	340.0767	251.3978	298.9957	221.3016	234.0213	223.7955	257.3027	372.4330	329.7529
acetyl-CoA_C0	0.0139	0.0408	0.0699	0.0240	0.0168	0.1673	0.0402	0.0396	0.0345	0.0798	0.0096	0.0652	0.0243	0.0681	0.0656
adenosine	79.2910	55.7703	60.6261	24.3116	79.8986	46.1180	80.1913	27.2536	63.1682	39.7392	115.5266	106.6606	90.2875	169.0624	185.1338
ADP	0.6463	0.7016	1.0424	0.4478	0.8003	1.0045	0.5742	0.5598	0.4282	1.0295	1.0169	1.0725	0.7879	1.0145	0.7398
ADP-ribose	0.9822	0.7761	0.3147	0.4894	0.6313	0.2942	0.7223	0.2903	0.6344	0.3488	0.3722	1.0841	0.5896	2.4421	2.4547
alanine_C0	80.5643	42.2405	54.5518	62.3640	61.7156	51.9273	45.0598	61.7130	53.0547	57.8928	45.8124	66.5675	83.4967	54.1067	59.0592
allantoin	1.3505	0.5633	0.7946	1.0421	1.6266	0.6614	0.8877	0.7133	1.0404	0.8508	0.6109	0.8972	0.9891	1.2734	1.1576
alpha-ketoglutarate_C0	2.0052	1.9744	2.2217	1.3135	2.2646	1.7811	3.1924	2.0391	4.3258	2.5659	0.8146	4.0906	2.6130	0.7459	0.7124
AMP_C0	12.2107	3.5984	4.7117	3.6798	6.8518	4.1250	4.8168	4.5073	5.2491	5.2164	10.8331	13.3405	12.7163	29.9827	26.5821
anserine	0.0113	0.0438	0.0841	0.0150	0.0614	0.0317	0.0483	0.0465	0.0223	0.0347	0.0447	0.0620	0.0521	0.0642	0.1034
arginine	55.6535	25.8543	49.5083	42.2689	40.2695	48.4096	36.7492	50.3691	48.8722	43.9608	24.3539	23.1364	26.5103	34.4490	44.1283
argininosuccinate	0.6048	0.1347	0.3928	0.3379	0.3393	0.3589	0.2945	0.4479	0.4692	0.3008	0.1793	0.3137	0.2777	0.2156	0.1670
asparagine_C0	11.1043	6.1472	9.3941	7.4200	8.3011	9.8791	7.4976	8.3716	8.2244	7.6418	2.5953	3.3008	5.1560	4.6320	5.0685
aspartate_C0	15.7650	7.1374	12.2723	12.6462	11.2735	12.6837	8.4723	6.9643	9.3533	10.0587	16.5179	31.2041	36.7862	17.2867	17.5701
ATP	1.3713	3.5017	3.8833	1.2630	3.3871	3.6059	4.1406	2.3818	1.0815	5.7919	1.6826	4.9251	1.7770	0.9855	0.2929
betaine	305.6613	169.9081	232.6992	241.9841	259.8678	174.8012	111.8450	159.1862	144.4844	136.8987	224.1925	1340.8685	422.7533	270.8086	231.4649
BH2	0.0650	0.0694	0.0766	0.0463	0.0415	0.0702	0.0568	0.0524	0.0506	0.0657	0.0461	0.0275	0.0234	0.0935	0.0622
Butyral-CoA_C0	0.0005	0.0002	0.0003	0.0026	0.0004	0.0151	0.0953	0.0737	0.0367	0.1626	0.0208	0.0150	0.0454	0.0728	0.1102
butyryl-carnitine	9.8814	2.9681	6.7129	4.6523	7.9028	5.1937	93.3192	64.4991	119.2775	42.1843	47.4879	16.5581	87.2600	156.3291	171.1684
cAMP	0.0261	0.0427	0.0528	0.0627	0.0349	0.1304	0.0269	0.0569	0.0244	0.0782	0.0485	0.0135	0.0553	0.0232	0.0144
carbamoyl-aspartate	0.0721	0.0422	0.0538	0.0422	0.0582	0.0582	0.0149	0.0434	0.0171	0.0292	0.0387	0.0782	0.0302	0.0358	0.0441
carnitine	279.8017	248.2995	316.9573	194.1119	206.7962	241.2704	59.8672	135.5520	97.6673	162.2655	175.6817	409.8468	179.2896	252.7524	303.1748
carnosine	0.3652	0.1774	0.3503	0.2048	0.2709	0.2455	0.2142	0.2082	0.3051	0.2862	0.3101	0.2070	0.3881	0.4477	0.3933
CDP_C0	0.0033	0.0236	0.0122	0.0036	0.0214	0.0176	0.0115	0.0062	0.0025	0.0216	0.0137	0.0242	0.0053	0.0142	0.0034
choline	1185.4416	359.0865	583.7212	742.3002	740.4537	604.2887	531.9660	619.6785	728.1074	555.1190	494.5403	395.0035	833.7878	672.8494	886.5079
cis-aconitate	0.7207	1.0312	0.9381	0.9978	0.9959	1.3631	0.9232	1.1917	0.7206	1.1925	1.0098	0.4037	1.0951	0.2781	0.2354
citrate_C0	2.6801	5.1916	4.1600	2.3431	3.8144	5.4287	4.1378	4.7850	2.6960	3.7982	3.1604	1.4898	2.0971	1.1436	0.7957
citrulline	64.0210	26.5998	52.9110	39.9388	43.7994	44.7683	29.4528	27.3395	31.8300	32.5869	33.4887	47.6493	40.3897	41.3863	46.1913
CMP_C0	0.2826	0.3052	0.2551	0.1104	0.1879	0.2495	0.2470	0.1091	0.1423	0.2312	0.2854	0.3265	0.2037	0.5961	0.4375
Coenzyme-A	0.3174	0.9688	0.9523	0.4045	0.3248	0.9374	0.8063	0.6419	0.4226	0.7060	0.1283	0.3314	0.1342	0.1745	0.3662
creatine	1996.5486	680.3481	1163.3700	1644.1266	1623.0005	1006.0511	1166.9711	961.4699	1255.2067	1174.4580	1182.7205	1578.6732	2221.2938	1419.0373	1547.2763
creatinine	82.9879	59.6245	73.1178	85.4779	76.6328	69.0722	57.7001	77.4816	66.3680	63.4473	17.0104	16.5284	31.1637	37.4962	33.6369
CTP	0.0028	0.0194	0.0116	0.0047	0.0119	0.0090	0.0151	0.0064	0.0009	0.0277	0.0042	0.0167	0.0068	0.0016	0.0001
cystathionine	0.3405	0.1669	0.1833	0.1674	0.2097	0.2197	0.1314	0.1619	0.1505	0.1925	0.3665	0.0378	0.4271	0.6045	0.6259
cysteinesulfinic-acid	0.0624	0.0068	0.0142	0.0386	0.0314	0.0122	0.0120	0.0186	0.0227	0.0221	0.0261	0.0413	0.0677	0.0236	0.0275
cytidine	2.2333	1.9794	3.8537	2.9567	2.5808	5.3874	2.8355	2.3731	2.5001	4.2882	4.9022	2.9424	4.9426	3.3321	2.8538
cytosine	2.8126	2.5611	3.9848	3.6225	2.5270	3.9603	2.8506	3.9106	3.1993	4.4073	1.9490	1.2838	3.6386	1.5715	1.4802
dAMP	0.0725	0.0256	0.0232	0.0142	0.0261	0.0243	0.0493	0.0094	0.0087	0.0119	0.0575	0.0649	0.0413	0.1078	0.1161
dCMP	0.0080	0.0001	0.0076	0.0019	0.0030	0.0037	0.0043	0.0002	0.0042	0.0027	0.0071	0.0109	0.0038	0.0107	0.0168
D-Glucuronic-Acid_C0	0.7908	0.4596	0.6300	1.0811	0.7991	0.5872	0.8134	0.8592	0.8107	0.7108	0.4311	0.2558	1.0109	0.5230	0.3501
dihydroxyacetone-phosphate	0.1768	0.1219	0.2427	0.2070	0.2543	0.2354	0.2371	0.1274	0.2616	0.2111	0.4118	0.2063	0.1948	0.2955	0.0946
dTTP	0.0158	0.0689	0.0547	0.0075	0.0138	0.0625	0.0284	0.0171	0.0081	0.0298	0.0124	0.0054	0.0010	0.0059	0.0036
flavin-adenine-dinucleotide	0.2069	0.2051	0.2351	0.1430	0.2023	0.2379	0.2022	0.1851	0.1561	0.2384	0.1564	0.1598	0.1457	0.2595	0.2782
fructose-1-phosphate/fructose-6-phosphate_C0	0.3198	0.3046	0.3993	0.1748	0.2034	0.3246	0.4552	0.2641	0.2943	0.3853	0.2175	0.1770	0.0985	0.1748	0.1228
gamma-aminobutyric-acid	25.1212	10.1075	9.6580	17.1724	14.1788	7.7167	9.5133	10.6628	9.2204	8.7548	9.8446	14.1498	21.3225	11.8164	14.4409
GDP	0.0170	0.0186	0.0183	0.0166	0.0309	0.0255	0.0202	0.0185	0.0100	0.0477	0.0319	0.0540	0.0303	0.0382	0.0172
glucose-6-phosphate_C0	0.1010	0.1821	0.4395	0.2081	0.1600	0.3274	0.3986	0.2039	0.3211	0.3646	0.3932	0.2962	0.2672	0.2334	0.1465
glucose_C0	1.6274	2.7117	3.0376	2.7547	1.7185	3.0528	3.1314	3.6901	3.6870	3.4062	1.4809	0.7871	0.7172	1.2827	1.0237
glutamate_C0	132.9229	64.2918	87.7208	87.9569	95.8623	100.9720	109.4415	88.6192	130.9698	113.4564	94.7958	113.3489	152.1703	119.1791	162.1934
glutamine_C0	225.2476	101.3718	155.4689	139.2550	159.5943	128.6248	251.3343	191.9135	336.2544	227.5753	173.1103	129.3876	306.4216	260.0895	249.0891
glutathione-oxidized_C0	16.5847	9.6367	9.3431	12.1136	16.7587	9.3487	8.0989	9.4056	8.6042	8.6940	16.6019	12.7650	16.4028	19.1638	12.6128
glutathione-reduced_C0	38.9099	43.6336	43.9703	15.5926	23.2594	42.2718	34.5411	40.1834	31.6980	24.0093	1.2604	9.4083	6.8619	11.8328	31.9010
glyceraldehyde-3-phosphate_C0	0.1875	0.1213	0.2140	0.0805	0.2070	0.3134	0.1216	0.1456	0.1514	0.1458	0.1426	0.0557	0.0588	0.2846	0.2697
glyceric-acid	0.7324	0.5403	0.5611	0.6158	0.5813	0.9874	0.5859	0.8132	0.8992	0.7920	0.5062	0.6912	0.5773	0.6798	0.6647
glycerol-3-phosphate_C0	8.2367	1.6847	4.5184	3.3579	4.6964	3.3381	2.3431	4.4367	2.9700	2.9483	1.7031	5.4799	4.7972	8.3841	10.8013
glycine_C0	6.1908	3.4307	5.1350	4.2845	4.9080	4.2326	3.1643	3.4769	3.7393	3.5430	2.9709	5.1212	6.7098	3.6770	4.2543
GMP_C0	0.7994	0.2846	0.3342	0.2483	0.4889	0.3497	0.3132	0.3529	0.2543	0.2849	0.4533	0.6530	0.4494	1.3636	1.3347
GTP	0.0045	0.0148	0.0098	0.0062	0.0181	0.0104	0.0208	0.0100	0.0031	0.0307	0.0063	0.0337	0.0139	0.0046	0.0005
guanidinoacetate	6.4245	2.9844	5.8317	5.3547	4.4498	4.5164	3.5045	2.9283	4.2231	3.7005	4.8547	6.6543	8.2507	4.6132	4.5462
guanosine	0.5614	0.5481	0.7648	0.5177	0.5659	0.9605	0.8586	0.6449	0.7400	0.9232	1.2850	1.0653	0.8992	0.9619	1.3890
histidine	115.5998	50.5140	93.4819	76.5102	71.3935	78.2603	73.1012	72.2189	79.6557	83.0773	33.6292	34.8719	49.0844	45.3372	45.5093
hydroxyproline	1.7866	1.1261	1.4925	1.8063	1.2829	0.9317	0.8678	0.7456	1.1457	0.9186	1.0384	1.0795	1.7118	1.4066	1.2737
hypotaurine	2.4470	1.9022	3.3914	3.1062	2.0621	2.1909	1.7422	1.5205	2.7581	1.8573	2.7274	2.2490	4.7738	2.1066	1.9025
hypoxanthine	147.8447	25.8275	52.2807	120.1086	87.8076	82.9367	54.5986	86.0087	87.2916	64.9837	89.8303	70.1712	162.5733	110.3782	159.5216
IMP_C0	1.0178	0.1846	0.4741	0.5390	0.6827	0.4585	0.2870	0.2559	0.3198	0.2977	0.2403	0.4936	0.5287	0.6077	0.6720
inosine	9.9223	6.1697	8.2804	9.7091	10.9195	11.7693	8.4603	7.6064	8.8825	10.5869	16.6706	18.4395	18.7871	17.0169	20.9497
isoleucine	95.6071	52.2888	78.2648	55.6528	58.8925	83.6776	83.8680	86.7294	105.4866	85.1141	17.0826	18.4971	21.9632	30.7475	34.4196
kynurenic-acid	0.0161	0.0089	0.0188	0.0456	0.0240	0.0150	0.0210	0.0075	0.0134	0.0479	0.0099	0.0309	0.0473	0.0232	0.0327
kynurenine	0.1578	0.0797	0.1781	0.1055	0.1295	0.1196	0.1476	0.0929	0.1316	0.1290	0.1087	0.2315	0.1479	0.2432	0.2353
lactate_C0	286.5485	120.3264	171.4795	167.4627	205.3276	190.4767	163.0465	278.1171	310.6239	127.0821	80.7368	108.4259	149.7928	260.3184	233.0026
leucine	103.2770	47.9093	70.5938	71.7823	65.5367	71.4829	82.6404	80.9000	113.7035	80.2634	24.7318	18.5347	35.1912	40.6788	45.3605
lysine	7.0255	3.2472	5.8589	4.6733	4.2079	4.9662	3.8140	5.5383	5.5662	4.5005	3.0655	2.2730	2.4482	4.0968	5.1633
malate_C0	75.2169	39.4727	61.4476	46.8086	54.6311	52.7638	61.1578	55.0986	73.9850	51.9571	59.2362	119.6229	112.2131	79.0445	69.9823
methionine	65.4828	32.0536	51.9003	45.7309	34.3176	72.1074	37.8108	53.2182	55.4886	54.8203	15.7404	14.0298	21.8069	21.0391	24.7031
methionine-sulfoxide	0.2802	0.1211	0.2024	0.3966	0.2142	0.3550	0.1954	0.2830	0.2671	0.4358	0.2905	0.1727	0.1987	0.0922	0.1012
methylmalonate	0.1295	0.0916	0.1497	0.0759	0.1542	0.1067	0.0870	0.0865	0.0832	0.0777	0.0889	0.0484	0.1251	0.1407	0.1457
myo-inositol	0.6330	0.3952	0.6336	0.4836	0.5247	0.6282	0.3789	0.4929	0.4534	0.3939	0.4099	0.4058	0.5890	0.7026	0.7367
N3-N4-dimethylarginine	2.7454	1.8129	2.9146	2.4471	2.0917	2.4823	2.4306	2.7118	3.4967	2.8981	1.8998	1.4045	2.3175	2.7677	3.2877
N6-acetyllysine	0.7982	0.4723	0.7327	0.4673	0.4891	0.7709	0.7659	0.9477	0.8816	0.7274	0.4911	0.2739	0.6695	0.7885	1.0976
N-acetylcysteine	0.2650	0.2221	0.3233	0.0750	0.0710	0.3220	0.1254	0.2693	0.1359	0.1430	0.0006	0.0455	0.0046	0.0307	0.1352
N-acetyl-D-glucosamine_C0	2.5245	1.8226	1.5734	1.0022	1.4974	1.8850	1.3535	1.7037	1.3728	0.9713	0.5375	0.2535	0.7455	2.0684	3.0963
N-acetylglutamate	0.8179	0.2261	1.0504	0.6640	0.6890	0.6631	0.6208	0.3862	0.8750	0.7248	2.0248	2.3351	1.9244	1.9651	3.2639
N-acetylglutamine	0.3255	0.2486	0.2963	0.2075	0.2738	0.4815	0.5229	0.7665	0.7231	0.5965	0.4131	0.1679	0.5865	0.6539	0.6859
N-acetylmethionine	0.2550	0.3062	0.4218	0.2380	0.2290	0.5495	0.3061	0.5394	0.4007	0.4951	0.1108	0.1505	0.1716	0.2817	0.3114
N-acetylornithine	0.0204	0.0152	0.0160	0.0236	0.0191	0.0173	0.0126	0.0118	0.0156	0.0180	0.2295	0.1907	0.2494	0.3087	0.6793
N-acetylphenylalanine	0.0178	0.0296	0.0251	0.0079	0.0145	0.0484	0.0782	0.0367	0.0783	0.0555	0.0270	0.0180	0.0167	0.0471	0.0327
NAD	11.6869	6.5589	9.3869	7.9940	8.2168	7.3506	7.9967	7.6158	8.1615	7.5435	5.6910	7.6859	8.5425	9.7614	9.4791
NADP	0.2078	0.3216	0.2535	0.1882	0.2452	0.4042	0.2128	0.2142	0.1595	0.2487	0.1316	0.2772	0.1398	0.3270	0.2740
NADPH	0.1093	0.4271	0.3743	0.0711	0.2702	0.3192	0.2256	0.2251	0.1185	0.3860	0.0809	0.1648	0.0700	0.0039	0.0146
ornithine	0.8333	0.2913	0.4928	0.6990	0.5234	0.5789	0.5258	0.5920	0.7799	0.6497	0.5694	0.4614	0.6188	0.6615	0.8428
orotic-acid_C0	0.9620	0.5026	0.7467	0.6728	0.5051	0.7144	0.4462	0.7528	0.6335	0.6542	0.2963	0.5092	0.4065	0.3364	0.2877
phenylalanine	54.8442	19.8655	28.5126	35.6799	31.3741	35.6115	37.3498	39.3516	54.7909	45.1584	12.6618	7.0196	18.9636	21.6723	24.9749
phosphocholine	289.6034	162.1820	291.3175	232.0478	240.7454	233.2076	148.6065	165.7606	188.1581	195.6802	201.4530	443.0871	282.3213	308.9642	330.5610
phosphocreatine	17.5234	35.4383	36.8216	16.7370	22.0034	22.6868	21.6415	16.5323	17.6458	16.9805	1.8882	6.1926	6.6122	1.5359	0.5149
phosphoethanolamine	4.8066	3.2967	5.1722	4.9194	4.2768	4.6277	4.2243	3.5939	4.6877	4.2036	4.7367	8.2489	7.6530	5.5494	5.3699
pipecolic-acid	12.4928	6.3260	6.2242	10.3374	9.2928	5.6497	5.1249	6.1531	7.5576	3.9022	6.6987	4.4358	12.5673	15.7658	15.6517
proline	185.2879	123.8332	159.9262	187.0602	122.0560	129.7551	166.8798	163.8019	178.7554	183.4531	87.1777	132.2468	161.4478	102.7862	112.8212
propionylcarnitine	6.5350	5.2998	13.8698	7.5639	6.0226	13.1754	4.5950	7.1988	3.5992	7.0301	29.0272	16.2618	19.4010	25.5247	21.6432
pseudouridine	0.5053	0.1807	0.2767	0.4003	0.5746	0.1319	0.3492	0.2117	0.3650	0.3130	0.1601	0.3590	0.3705	0.3881	0.2780
pyruvate_C0	0.6145	1.1315	0.9030	0.7618	0.6573	0.9955	1.1352	1.3355	1.0799	1.1425	0.3291	0.6393	1.0736	0.7360	0.5260
ribose	0.0017	0.0657	0.0497	0.0555	0.0124	0.0633	0.0088	0.0740	0.0851	0.0076	0.0011	0.0088	0.0033	0.1604	0.0379
ribulose-5-phosphate	0.1901	0.2340	0.2792	0.1651	0.2364	0.4441	0.2300	0.1992	0.1902	0.3347	0.4846	0.4390	0.3256	0.5575	0.5351
saccharopine	0.1008	0.0630	0.0857	0.1594	0.0868	0.0873	0.0881	0.1333	0.0927	0.1151	0.0571	0.0912	0.0554	0.0453	0.0684
S-adenosylhomocysteine	0.1488	0.0649	0.0663	0.0905	0.0695	0.0509	0.0444	0.0837	0.0688	0.0850	0.2302	0.1225	0.7493	0.8248	0.9763
S-adenosylmethionine	3.5794	1.1024	1.7553	2.4876	1.9799	1.7299	2.6751	2.0709	3.2005	2.9595	2.5443	2.0295	1.4286	0.7449	0.5438
sarcosine	0.4667	0.2201	0.2991	0.4041	0.2902	0.5535	0.3557	0.3113	0.2966	0.3081	0.4697	1.0895	0.5676	0.5638	0.5504
sedoheptulose-7-phosphate_C0	0.0486	0.0439	0.0699	0.0380	0.0448	0.0700	0.0547	0.0416	0.0374	0.0839	0.0830	0.0677	0.0480	0.0823	0.1107
serine_C0	13.6647	7.2853	12.5416	9.9205	7.3829	14.0020	7.2323	11.3534	9.7774	10.8022	5.1226	3.7681	7.4269	4.0777	4.4600
succinate_C0	13.4353	3.6951	7.0746	4.3025	8.7758	6.3261	6.2871	10.4473	8.6704	5.5366	4.7149	9.7926	7.6411	21.4817	24.0295
taurine	143.0918	95.4178	124.3836	91.4917	107.6418	121.4246	97.8492	88.3088	106.0213	82.1085	83.1721	119.3145	129.5074	137.4037	143.5805
Thiamine	0.5439	0.3799	0.2935	0.6957	0.4199	0.1841	0.4633	0.5123	0.6813	0.3591	0.1776	0.2243	0.6639	0.3565	0.4934
Thiamine-Pyrophosphate	0.0793	0.0850	0.1035	0.0579	0.0746	0.0948	0.1058	0.0744	0.1029	0.1314	0.0541	0.0721	0.0462	0.0999	0.1046
threonine	36.4384	19.5094	30.2749	28.7496	21.8132	32.9879	22.0008	29.7398	25.6730	32.6647	15.1830	10.2049	21.6468	18.0967	20.1001
thymine	0.9005	0.5441	0.7878	0.8242	0.6150	0.7769	0.7586	1.0523	0.9596	0.6485	0.3065	0.2248	0.5479	0.5558	0.6428
tryptophan	10.8262	4.3079	8.2315	6.2809	6.6851	9.3288	7.2726	9.7665	11.8428	9.9309	2.8229	2.2153	3.5232	6.1196	6.1442
tyrosine	8.2484	3.7141	6.4742	5.1629	3.5491	8.3663	5.3143	8.8318	8.5916	9.4797	2.3202	1.7122	2.9170	3.6269	5.0027
UDP-GlcNAc_C0	7.1394	9.6343	10.2136	6.1586	7.3320	8.0833	8.8030	4.0169	7.2244	9.1735	6.3722	10.2218	4.3113	10.3654	8.0326
UDP-glucose_C0	4.4887	8.0130	8.4825	2.6516	5.6784	6.8216	7.5311	3.5786	4.6134	7.4206	3.7028	5.9356	1.7805	6.1550	5.0096
UDP-glucuronic acid	0.0456	0.4918	0.1691	0.0525	0.1697	0.2007	0.1922	0.0817	0.0672	0.3671	0.0776	0.1680	0.0315	0.0423	0.0238
UMP_C0	0.4048	0.4390	0.3454	0.1628	0.2961	0.3413	0.2181	0.1406	0.1687	0.3988	0.7573	0.8000	0.4202	0.9397	0.6853
uracil	54.5125	13.1479	22.2017	27.7523	34.5561	24.6955	20.1416	30.3630	29.2420	10.4400	8.7606	6.7743	19.0788	26.0729	32.1926
uric-acid	6.2626	1.2808	3.7530	4.5098	5.7540	4.2700	3.4113	2.9965	17.9045	2.9260	5.1239	7.0574	12.7468	9.5048	10.8387
uridine	3.6325	1.8118	3.4706	2.7279	3.7407	4.1081	2.8323	2.4705	2.8466	3.1135	4.7483	3.1183	7.5429	9.4499	10.7128
UTP	0.0340	0.3211	0.2046	0.0541	0.1300	0.1511	0.1803	0.0810	0.0261	0.3971	0.0887	0.2237	0.0791	0.0251	0.0054
valine	34.6275	20.0741	32.8701	24.6932	22.1697	30.3671	33.4460	28.3100	35.3232	37.0256	11.2939	18.1710	19.2706	13.4749	14.6952
xanthine	16.8887	2.0674	5.0336	13.5396	10.9937	5.0816	6.9116	9.3630	12.4552	6.0497	6.4492	6.5767	20.4897	12.6878	16.7430
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	pubchem_id	inchi_key	kegg_id	other_id	other_id_type	ri	ri_type	moverz_quant	
2-aminoadipic-acid									
2-deoxycytidine									
2-deoxyguanosine									
2-deoxyribose-1-phosphate									
2-deoxyuridine									
2-hydroxybutyrate									
2-hydroxyglutarate									
2-oxoadipic-acid									
3-hydroxybutyrate									
3-phosphoglyceric-acid_C0									
acetylcarnitine_C0									
acetyl-CoA_C0									
adenosine									
ADP									
ADP-ribose									
alanine_C0									
allantoin									
alpha-ketoglutarate_C0									
AMP_C0									
anserine									
arginine									
argininosuccinate									
asparagine_C0									
aspartate_C0									
ATP									
betaine									
BH2									
Butyral-CoA_C0									
butyryl-carnitine									
cAMP									
carbamoyl-aspartate									
carnitine									
carnosine									
CDP_C0									
choline									
cis-aconitate									
citrate_C0									
citrulline									
CMP_C0									
Coenzyme-A									
creatine									
creatinine									
CTP									
cystathionine									
cysteinesulfinic-acid									
cytidine									
cytosine									
dAMP									
dCMP									
D-Glucuronic-Acid_C0									
dihydroxyacetone-phosphate									
dTTP									
flavin-adenine-dinucleotide									
fructose-1-phosphate/fructose-6-phosphate_C0									
gamma-aminobutyric-acid									
GDP									
glucose-6-phosphate_C0									
glucose_C0									
glutamate_C0									
glutamine_C0									
glutathione-oxidized_C0									
glutathione-reduced_C0									
glyceraldehyde-3-phosphate_C0									
glyceric-acid									
glycerol-3-phosphate_C0									
glycine_C0									
GMP_C0									
GTP									
guanidinoacetate									
guanosine									
histidine									
hydroxyproline									
hypotaurine									
hypoxanthine									
IMP_C0									
inosine									
isoleucine									
kynurenic-acid									
kynurenine									
lactate_C0									
leucine									
lysine									
malate_C0									
methionine									
methionine-sulfoxide									
methylmalonate									
myo-inositol									
N3-N4-dimethylarginine									
N6-acetyllysine									
N-acetylcysteine									
N-acetyl-D-glucosamine_C0									
N-acetylglutamate									
N-acetylglutamine									
N-acetylmethionine									
N-acetylornithine									
N-acetylphenylalanine									
NAD									
NADP									
NADPH									
ornithine									
orotic-acid_C0									
phenylalanine									
phosphocholine									
phosphocreatine									
phosphoethanolamine									
pipecolic-acid									
proline									
propionylcarnitine									
pseudouridine									
pyruvate_C0									
ribose									
ribulose-5-phosphate									
saccharopine									
S-adenosylhomocysteine									
S-adenosylmethionine									
sarcosine									
sedoheptulose-7-phosphate_C0									
serine_C0									
succinate_C0									
taurine									
Thiamine									
Thiamine-Pyrophosphate									
threonine									
thymine									
tryptophan									
tyrosine									
UDP-GlcNAc_C0									
UDP-glucose_C0									
UDP-glucuronic acid									
UMP_C0									
uracil									
uric-acid									
uridine									
UTP									
valine									
xanthine									
METABOLITES_END
#END