#METABOLOMICS WORKBENCH xliu68_20220414_115257_mwtab.txt DATATRACK_ID:3201 STUDY_ID:ST002152 ANALYSIS_ID:AN003523 PROJECT_ID:PR001365
VERSION             	1
CREATED_ON             	April 25, 2022, 9:33 am
#PROJECT
PR:PROJECT_TITLE                 	Metabolomics analysis of mouse liver with or without SIRT5 deficiency
PR:PROJECT_SUMMARY               	Lysine succinylation is a post-translational modification that has been
PR:PROJECT_SUMMARY               	implicated in the regulation of various metabolic pathways. However, the
PR:PROJECT_SUMMARY               	biological relevance of lysine succinylation remains largely uncertain due to
PR:PROJECT_SUMMARY               	methodological difficulties in determining high-impact succinylation sites. In
PR:PROJECT_SUMMARY               	the present study, multiple high stoichiometry lysine sites were identified in
PR:PROJECT_SUMMARY               	argininosuccinate synthase (ASS1), a key enzyme in urea cycle, are regulated by
PR:PROJECT_SUMMARY               	SIRT5. Metabolomics profiling confirms that SIRT5 deficiency decreases urea
PR:PROJECT_SUMMARY               	cycle activity in liver. Importantly, SIRT5 deficiency compromises ammonia
PR:PROJECT_SUMMARY               	tolerance, and reduces locomotor and exploratory activity in male mice upon
PR:PROJECT_SUMMARY               	high-ammonium diet (HAD) feeding. Therefore, lysine succinylation plays a
PR:PROJECT_SUMMARY               	functionally important role in ammonia metabolism.
PR:INSTITUTE                     	North Carolina State University
PR:LAST_NAME                     	Liu
PR:FIRST_NAME                    	Xiaojing
PR:ADDRESS                       	Polk Hall, RM 128
PR:EMAIL                         	xliu68@ncsu.edu
PR:PHONE                         	9195154387
#STUDY
ST:STUDY_TITLE                   	Metabolomics analysis of mouse liver with or without SIRT5 deficiency
ST:STUDY_SUMMARY                 	8 Wild-type (WT) and 8 Sirt5-/- (SIRT5 KO) mice on 129 background were
ST:STUDY_SUMMARY                 	maintained on a standard chow diet (Teklad Global 18% Protein Rodent Diet,
ST:STUDY_SUMMARY                 	ENVIGO, Cat.#2018) until they were put on euthanized. Liver metabolites were
ST:STUDY_SUMMARY                 	extracted (5-10 mg) were extracted using 80% methanol/water as the extraction
ST:STUDY_SUMMARY                 	solvent. Metabolite extract was split into two tubes (one for polar metabolite
ST:STUDY_SUMMARY                 	analysis and the other one for acyl-CoA analysis), and then extraction solvent
ST:STUDY_SUMMARY                 	was evaporated using a speed vacuum concentrator. Dry pellets were stored in
ST:STUDY_SUMMARY                 	−80 °C freezer until ready for LC-MS analysis. For acyl-CoA analysis, dry
ST:STUDY_SUMMARY                 	pellets were reconstituted into 30 μL of sample solvent (water containing 50 mM
ST:STUDY_SUMMARY                 	ammonium acetate) per 6 mg tissue, and 8 μL was injected into the LC-MS. For
ST:STUDY_SUMMARY                 	non-acyl-CoA polar metabolite analysis, pellets were reconstituted into 30 μL
ST:STUDY_SUMMARY                 	of sample solvent (water:methanol:acetonitrile, 2:1:1, v/v/v) per 3 mg tissue,
ST:STUDY_SUMMARY                 	and 3 μL was injected into the LC-MS.
ST:INSTITUTE                     	North Carolina State University
ST:LAST_NAME                     	Liu
ST:FIRST_NAME                    	Xiaojing
ST:ADDRESS                       	Polk Hall, RM 128
ST:EMAIL                         	xliu68@ncsu.edu
ST:PHONE                         	9195154387
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#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           	-	WT_1.raw	Sample Source:Wild type	RAW_FILE_NAME=WT_1.raw
SUBJECT_SAMPLE_FACTORS           	-	WT_2.raw	Sample Source:Wild type	RAW_FILE_NAME=WT_2.raw
SUBJECT_SAMPLE_FACTORS           	-	WT_3.raw	Sample Source:Wild type	RAW_FILE_NAME=WT_3.raw
SUBJECT_SAMPLE_FACTORS           	-	WT_4.raw	Sample Source:Wild type	RAW_FILE_NAME=WT_4.raw
SUBJECT_SAMPLE_FACTORS           	-	WT_5.raw	Sample Source:Wild type	RAW_FILE_NAME=WT_5.raw
SUBJECT_SAMPLE_FACTORS           	-	WT_6.raw	Sample Source:Wild type	RAW_FILE_NAME=WT_6.raw
SUBJECT_SAMPLE_FACTORS           	-	WT_7.raw	Sample Source:Wild type	RAW_FILE_NAME=WT_7.raw
SUBJECT_SAMPLE_FACTORS           	-	WT_8.raw	Sample Source:Wild type	RAW_FILE_NAME=WT_8.raw
SUBJECT_SAMPLE_FACTORS           	-	KO_1.raw	Sample Source:SIRT5 knockout	RAW_FILE_NAME=KO_1.raw
SUBJECT_SAMPLE_FACTORS           	-	KO_2.raw	Sample Source:SIRT5 knockout	RAW_FILE_NAME=KO_2.raw
SUBJECT_SAMPLE_FACTORS           	-	KO_3.raw	Sample Source:SIRT5 knockout	RAW_FILE_NAME=KO_3.raw
SUBJECT_SAMPLE_FACTORS           	-	KO_4.raw	Sample Source:SIRT5 knockout	RAW_FILE_NAME=KO_4.raw
SUBJECT_SAMPLE_FACTORS           	-	KO_5.raw	Sample Source:SIRT5 knockout	RAW_FILE_NAME=KO_5.raw
SUBJECT_SAMPLE_FACTORS           	-	KO_6.raw	Sample Source:SIRT5 knockout	RAW_FILE_NAME=KO_6.raw
SUBJECT_SAMPLE_FACTORS           	-	KO_7.raw	Sample Source:SIRT5 knockout	RAW_FILE_NAME=KO_7.raw
SUBJECT_SAMPLE_FACTORS           	-	KO_8.raw	Sample Source:SIRT5 knockout	RAW_FILE_NAME=KO_8.raw
SUBJECT_SAMPLE_FACTORS           	-	WT_1_luna.raw	Sample Source:Wild type	RAW_FILE_NAME=WT_1_luna.raw
SUBJECT_SAMPLE_FACTORS           	-	WT_2_luna.raw	Sample Source:Wild type	RAW_FILE_NAME=WT_2_luna.raw
SUBJECT_SAMPLE_FACTORS           	-	WT_3_luna.raw	Sample Source:Wild type	RAW_FILE_NAME=WT_3_luna.raw
SUBJECT_SAMPLE_FACTORS           	-	WT_4_luna.raw	Sample Source:Wild type	RAW_FILE_NAME=WT_4_luna.raw
SUBJECT_SAMPLE_FACTORS           	-	WT_5_luna.raw	Sample Source:Wild type	RAW_FILE_NAME=WT_5_luna.raw
SUBJECT_SAMPLE_FACTORS           	-	WT_6_luna.raw	Sample Source:Wild type	RAW_FILE_NAME=WT_6_luna.raw
SUBJECT_SAMPLE_FACTORS           	-	WT_7_luna.raw	Sample Source:Wild type	RAW_FILE_NAME=WT_7_luna.raw
SUBJECT_SAMPLE_FACTORS           	-	WT_8_luna.raw	Sample Source:Wild type	RAW_FILE_NAME=WT_8_luna.raw
SUBJECT_SAMPLE_FACTORS           	-	KO_1_luna.raw	Sample Source:SIRT5 knockout	RAW_FILE_NAME=KO_1_luna.raw
SUBJECT_SAMPLE_FACTORS           	-	KO_2_luna.raw	Sample Source:SIRT5 knockout	RAW_FILE_NAME=KO_2_luna.raw
SUBJECT_SAMPLE_FACTORS           	-	KO_3_luna.raw	Sample Source:SIRT5 knockout	RAW_FILE_NAME=KO_3_luna.raw
SUBJECT_SAMPLE_FACTORS           	-	KO_4_luna.raw	Sample Source:SIRT5 knockout	RAW_FILE_NAME=KO_4_luna.raw
SUBJECT_SAMPLE_FACTORS           	-	KO_5_luna.raw	Sample Source:SIRT5 knockout	RAW_FILE_NAME=KO_5_luna.raw
SUBJECT_SAMPLE_FACTORS           	-	KO_6_luna.raw	Sample Source:SIRT5 knockout	RAW_FILE_NAME=KO_6_luna.raw
SUBJECT_SAMPLE_FACTORS           	-	KO_7_luna.raw	Sample Source:SIRT5 knockout	RAW_FILE_NAME=KO_7_luna.raw
SUBJECT_SAMPLE_FACTORS           	-	KO_8_luna.raw	Sample Source:SIRT5 knockout	RAW_FILE_NAME=KO_8_luna.raw
#COLLECTION
CO:COLLECTION_SUMMARY            	Wild-type (WT) and Sirt5-/- (SIRT5 KO) mice on 129 background were maintained on
CO:COLLECTION_SUMMARY            	a standard chow diet (Teklad Global 18% Protein Rodent Diet, ENVIGO, Cat.#2018)
CO:COLLECTION_SUMMARY            	until they were euthanized. Metabolites extracted from eight WT and eight
CO:COLLECTION_SUMMARY            	Sirt5-/- mouse livers were analyzed by LC/MS. Intracellular metabolites and
CO:COLLECTION_SUMMARY            	acyl-CoA from cells were harvested as described previously using 80%
CO:COLLECTION_SUMMARY            	methanol/water as solvent (PMID: 24410464, PMID: 24894601, PMID: 25795660) and
CO:COLLECTION_SUMMARY            	dry pellets were stored in -80 °C freezer until ready for LC-MS analysis. For
CO:COLLECTION_SUMMARY            	acyl-CoA and 5-methyltetrahydrofolate analysis, dry pellets were reconstituted
CO:COLLECTION_SUMMARY            	into 30 μL of sample solvent (water containing 50 mM ammonium acetate), and 8
CO:COLLECTION_SUMMARY            	μL was injected into the LC-MS. For non-acyl-CoA polar metabolite analysis,
CO:COLLECTION_SUMMARY            	pellets were reconstituted into 30 μL of sample solvent
CO:COLLECTION_SUMMARY            	(water:methanol:acetonitrile, 2:1:1, v/v), and 3 μL was injected into the
CO:COLLECTION_SUMMARY            	LC-MS.
CO:SAMPLE_TYPE                   	Liver
#TREATMENT
TR:TREATMENT_SUMMARY             	Eight Wild-type (WT) and eight Sirt5-/- (SIRT5 KO) mice on 129 background were
TR:TREATMENT_SUMMARY             	maintained on a standard chow diet (Teklad Global 18% Protein Rodent Diet,
TR:TREATMENT_SUMMARY             	ENVIGO, Cat.#2018) until they were euthanized. Mice had free access to food and
TR:TREATMENT_SUMMARY             	water. Mouse body weight and food intake were monitored weekly.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Intracellular metabolites and acyl-CoA from mouse liver tissues were harvested
SP:SAMPLEPREP_SUMMARY            	as described previously using 80% methanol/water as solvent (PMID: 24410464,
SP:SAMPLEPREP_SUMMARY            	PMID: 24894601, PMID: 25795660) and dry pellets were stored in -80 °C freezer
SP:SAMPLEPREP_SUMMARY            	until ready for LC-MS analysis. For acyl-CoA and 5-methyltetrahydrofolate
SP:SAMPLEPREP_SUMMARY            	analysis, dry pellets were reconstituted into 30 μL of sample solvent (water
SP:SAMPLEPREP_SUMMARY            	containing 50 mM ammonium acetate), and 8 μL was injected into the LC-MS. For
SP:SAMPLEPREP_SUMMARY            	non-acyl-CoA polar metabolite analysis, pellets were reconstituted into 30 μL
SP:SAMPLEPREP_SUMMARY            	of sample solvent (water:methanol:acetonitrile, 2:1:1, v/v), and 3 μL was
SP:SAMPLEPREP_SUMMARY            	injected into the LC-MS.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	HILIC method is for general metabolomics analysis.
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Thermo Dionex Ultimate 3000
CH:COLUMN_NAME                   	Waters Xbridge amide (100 × 2.1 mm i.d., 3.5 μm)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	It was operated in the full-scan mode with a scan range of 60-900 and the
MS:MS_COMMENTS                   	resolution set at 70 000 (at m/z 200).LC-MS data were analyzed using Sieve 2.0
MS:MS_COMMENTS                   	(Thermo Scientific), and the integrated area under metabolite peak was used to
MS:MS_COMMENTS                   	compare the relative abundance of each metabolite in different samples in the
MS:MS_COMMENTS                   	same batch.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	ion counts
MS_METABOLITE_DATA_START
Samples	WT_1.raw	WT_2.raw	WT_3.raw	WT_4.raw	WT_5.raw	WT_6.raw	WT_7.raw	WT_8.raw	KO_1.raw	KO_2.raw	KO_3.raw	KO_4.raw	KO_5.raw	KO_6.raw	KO_7.raw	KO_8.raw
Factors	Sample Source:Wild type	Sample Source:Wild type	Sample Source:Wild type	Sample Source:Wild type	Sample Source:Wild type	Sample Source:Wild type	Sample Source:Wild type	Sample Source:Wild type	Sample Source:SIRT5 knockout	Sample Source:SIRT5 knockout	Sample Source:SIRT5 knockout	Sample Source:SIRT5 knockout	Sample Source:SIRT5 knockout	Sample Source:SIRT5 knockout	Sample Source:SIRT5 knockout	Sample Source:SIRT5 knockout
2-Aminoacrylic acid	415849.9107	517618.3698	410538.9903	383948.4821	312772.8778	232911.3836	380005.9412	253448.017	241543.7394	120923.1937	261451.2775	271344.0893	432197.3458	193587.2248	201169.9904	327708.4173
Serine	1157314.224	1664392.257	1206156.633	1048958.663	1285834.803	583032.9843	1262812.075	665761.4672	832785.9632	411329.4735	837214.696	967381.0277	1132180.935	604388.7626	656443.6924	1335339.967
N-Methylethanolamine phosphate	825651.0882	847394.8541	788909.3688	714252.0253	652474.1587	608490.0526	768852.5671	630287.1839	693190.3541	587730.405	638991.1137	626928.265	725921.346	654144.504	797144.3157	903254.2903
Cytosine	121096.5389	178231.6342	139990.7302	160900.1689	132095.2602	119212.2395	160030.2791	120533.3481	120625.9693	146136.5967	137431.7195	133358.44	158353.9293	97485.11055	153168.4456	135375.7345
Creatinine	2175632.795	2809463.127	1622150.622	2378521.562	1466997.965	1278264.058	2165358.917	1299028.724	1127418.277	1244800.51	1398363.153	1357593.021	1943056.791	1368800.8	1881879.996	1578529.852
Creatine	11189786.82	14700447.62	11111899.37	12815511.22	10308437.97	12502619.36	10759085.65	7067436.912	9468457.676	10707503.85	11827956	9317773.043	12495557.29	10636348.32	9227422.324	9567237.205
Phosphodimethylethanolamine	249578.064	282919.6583	190046.4354	209241.9556	203485.354	208747.4523	246984.4931	135154.5082	219904.4324	158418.5691	156337.5534	119257.6316	228786.7174	219444.3234	208496.6919	243388.2043
5,6-dihydrothymine	1470151.989	1722713.95	2014784.873	1725527.634	1903378.371	1611061.89	1465314.681	1510032.158	1780599.281	2033935.204	1708460.749	1314746.544	1525900.166	1544950.291	2318707.337	2242915.699
Adenine	779032.1355	1109714.412	961900.2739	1093212.416	982768.2579	969331.1761	1169883.997	1096986.4	671801.599	1330254.957	962674.9162	988934.9254	1208427.647	849393.3051	1053559.914	992700.8286
Hypoxanthine	17006719.25	16369717.06	12504078.34	14697051.16	11694114.68	6128675.406	13646966.69	6289626.577	7965267.575	12428811.04	8004290.068	7596382.052	7497573.054	4405622.845	8699616.956	7186621.26
Cysteinylglycine	228045.0216	371312.3274	318507.6477	433867.9578	285394.1758	264734.9054	372102.4798	167162.174	302640.6378	184319.5295	339014.8024	268092.2603	408552.0944	275050.329	372768.3145	366771.4858
Choline phosphate	19311691.64	25124662.27	11787876.19	15632715.85	18316286.56	17935587.91	22146990.35	11602028.05	12577634.36	8851710.257	9130312.166	11539543.29	17408690.43	15800998.34	12648451.74	17996274.13
Nicotinamide	56911869.43	84232265.59	51673208.17	83314768.45	59849589.76	54843144.12	80389181.71	42011480.84	51364894.48	42212859.22	54042087.59	47375021.71	70395244.02	48360962.14	61938162.35	66876345.56
N-acetylputrescine	88557.07465	73584.40795	96989.8698	74307.76465	96427.27835	104896.6951	74696.9378	116243.9064	114922.4272	114529.6691	112600.8664	109360.7268	89307.9608	97570.69385	101478.1812	94200.54645
Urocanate	319837.3126	232997.9453	188901.7726	184183.1469	165306.4037	122871.7571	229443.923	80578.3389	101773.7219	161314.7877	465106.6193	96770.85935	151390.1923	83885.87725	101285.3402	117579.1722
Methylimidazoleacetic acid	385251.2743	582300.1312	294822.1913	387405.9473	202713.7372	206173.6128	335272.9044	158927.3876	136833.5057	134986.9634	233324.0082	181429.9984	260711.3704	159306.1491	194437.6734	192897.6496
4-Imidazolone-5-propanoate	92400.5164	180954.1642	103576.3929	130221.2424	100362.423	138212.2343	119242.8903	72457.7414	105071.5467	84022.93595	135281.8181	98247.26955	143991.5186	114832.2338	108257.1323	92723.8868
Alanyl-alanine	93823.2761	108467.2893	103674.1526	177726.6603	67887.49205	43282.5902	79987.9119	62599.06755	87983.2614	51944.9985	47648.2567	61248.70875	97668.4237	39264.3633	90194.2308	139227.442
N-acetyl-asparagine	297087.0167	747143.2189	452925.3881	339408.4271	294215.3245	17718.04805	264508.1218	61134.4552	73835.0464	6203.3483	44632.62855	349529.3239	150617.8803	13546.07715	17249.93565	238027.3248
Citr_L[e]	1426557.112	1728762.044	995519.1861	1320517.185	1206366.176	824359.9868	1786983.932	1403084.155	590759.2672	477537.9463	546774.5142	995919.7945	757609.0847	535910.1847	804435.2551	745276.3016
Glucosamine	186568.7947	369357.3039	151463.1306	453712.7916	173348.0364	199385.8108	221343.7545	155168.0065	177960.7945	210886.2809	229482.8766	163298.3837	306029.9163	226921.0681	231825.2339	236049.5487
Benzoate	117069.9593	209039.4662	102442.8882	200548.7195	75822.93775	77392.2719	116663.4664	44758.9536	69198.92565	53483.834	76460.54685	79860.6874	101958.4565	71296.22865	58220.3697	99412.83085
4-Trimethylammoniobutanal	14685.43455	15070.71675	14697.99655	14713.99095	13663.4249	14533.2811	15704.1802	15027.82915	14667.0981	14334.2692	13467.05675	14044.0509	14088.8242	15122.14815	15785.8293	14048.3208
1-Methylnicotinamide	295908.2027	188100.3252	187741.5145	320434.2499	267075.1058	117077.5867	138626.0365	183417.4495	137306.8428	287576.2942	140348.7258	172952.8848	217864.3333	238411.4707	435837.944	238235.8445
Anthranilate	7421074.66	10057317.93	6893196.707	10801776.92	6031161.085	4094913.623	6299715.921	6037049.342	4578105.192	4149330.749	5498586.331	4810549.24	6597791.463	4673021.317	6083288.652	5783747.144
3-Methylcrotonoylglycine	9272.2306	13769.3461	15456.9458	14168.62245	15363.8842	18449.4134	19435.6088	20026.701	13422.20375	17099.1034	17563.33055	16655.09205	16028.23435	16334.13585	21227.30155	14007.89425
Carnitine	91648506.71	119980656.3	87314636.32	111380990.7	81457938.91	66662396.66	94404107.31	64204998.01	68251664.71	46906748.59	67193767.58	70221811.05	95936895.05	64624845.84	80175166.11	87644880.93
N(2)-acetyl-ornithine	164368.0096	237890.8825	152017.1018	188197.1728	168603.2289	130083.8019	176568.5162	143074.2079	121538.0237	121888.0892	119954.1151	125304.1809	134253.1686	127792.1636	197478.6734	129227.8624
2-Phenylethanamine	12057.89525	13762.7313	14663.99785	13714.45035	14279.0269	15124.80765	13291.689	15294.4968	16117.97065	15352.2282	14260.42995	15892.94825	13282.1277	13133.2188	13315.29925	14509.5027
Tyramine	7978.5599	8688.67815	10082.75095	10059.61815	10233.4923	10329.2813	10657.2258	12202.0301	8797.08055	13449.40165	10091.2733	11953.5668	8544.10445	3287.89965	9988.31165	8945.65665
Dopaminochrome	17540.65035	17560.20565	10695.7706	30255.3138	20713.6677	13184.4095	18495.9536	8886.13165	7540.2961	13454.8837	9270.3124	8892.54615	15225.67285	9048.25925	14964.95175	17179.10965
Pyridoxal	26109.32525	27078.7243	14294.46625	46535.1738	31404.57995	18352.5436	30424.82055	13066.91455	12506.4421	20089.9616	15154.9951	15428.89055	24774.19255	11823.3621	24714.9898	26166.8579
N-acetyl-glucosamine	11275.639	19194.9872	10416.2918	21173.2019	8176.22025	10127.12635	12243.6332	8674.50955	6771.55585	10692.17715	10434.1361	7069.87175	13383.7457	8879.3912	7564.4307	13749.1316
sn-Glycero-3-phosphocholine	2269930.634	8185690.389	2200471.434	16257128.56	6458260.714	18792202.55	14291973.05	13501938	5220962.472	7844161.921	7178584.53	6543868.729	13425620.01	16406029.64	18245523.13	18286601.85
5-Amino-1-(5-phospho-ribosyl)imidazole	4045.5401	17109.0526	4788.6238	43357.77735	10258.6065	50571.7743	34316.4063	28921.9847	6968.6236	15242.2954	12296.21555	10130.18265	31303.51765	38008.1297	47076.57905	47169.4089
Coumarin	62564.53825	103565.4307	50993.04745	90950.9549	37341.68275	36331.52215	64180.46265	20239.75935	35704.8878	22051.2031	39831.81685	33186.21975	50276.3424	34385.2872	25319.7287	50199.00865
N6,N6,N6-trimethyl-L-lysine	1031865.546	1682295.608	638139.9881	1201130.042	1231806.18	726617.1249	1153114.968	1092127.682	708811.0991	2416326.595	714992.1822	915937.6248	1240902.64	1292691.175	648271.9283	1155547.198
Alanyl-leucine	46765.6601	51217.07285	27935.63605	31278.73885	28850.7578	22238.63835	39620.27245	19858.0918	24314.0183	21957.1811	21478.7812	20518.27825	18544.8868	40153.7243	30342.1949	22125.3012
Acetyl carnitine	18108978.4	47254696.89	25601172.57	40993645.13	33246931.08	18707032.79	45262182.25	21042586.44	18943793.67	14360521.51	18603750.89	27961126.7	35881149.65	30439695.87	46019397.51	36016361.41
3-Hydroxy-N6,N6,N6-trimethyl-L-lysine	20867.3938	27576.4703	17480.12295	25225.251	18827.7486	12668.05025	21966.9474	15038.40515	13874.04235	19921.68325	14827.8637	14447.3786	19328.83875	19872.2741	26995.98905	19803.1561
C9H13N5O3(4)	20528.538	53474.3113	33689.3477	89380.41575	56857.7542	38580.19795	35655.612	24608.99965	36980.31745	18755.84205	42906.34015	25233.3163	32945.5164	30894.7034	51432.91225	33373.8763
Perillyl aldehyde	35021.95985	30958.9883	30982.34455	27093.9239	26588.5056	33509.29125	35852.2946	23116.7711	22642.547	23645.5523	28525.48185	23896.12375	37056.15605	22484.9984	33629.5268	24607.33235
Serotonin	4038.7762	13586.0668	6412.69825	24393.14015	24231.1302	12006.461	12711.7204	10605.2446	8672.35815	18867.2848	9173.41295	6380.5541	22321.6488	7039.95935	19301.3227	15324.55365
Propionyl carnitine	8485025.24	16171596.47	8105943.248	12147127.15	8293147.663	4165457.434	9285239.926	5666152.816	4438283.917	2471509.27	4521577.019	6731420.909	7147037.78	2797108.454	2646409.985	7526823.964
2-Deoxyguanosine/Adenosine	2953862.755	985783.3636	79830.33205	482505.7148	1012588.526	802549.6854	52319.5592	565681.5007	12080.2516	1778247.17	33037.8849	44133.1313	1275784.389	103243.251	65965.9735	32764.12925
Xanthosine	111753.4359	222082.0185	7126.9401	335807.3675	26283.4765	4617.231	95113.2844	4511.0539	5426.85345	15995.5796	5879.2709	4847.48495	98898.12725	82434.4778	52464.5489	89534.4465
Glutathionate	20522913.66	34487949.22	28627221.67	38340388.07	25617514.21	24245290.29	32901548.72	15346178.34	25619953.65	16712175.64	30358327.34	24278053.66	36456109.51	24454928.97	33553286.19	33566268.78
N1,N12-diacetylspermidine	23706.62445	52826.3051	33053.0422	55118.7894	36389.38905	28790.59435	48842.0888	36853.14495	21093.6012	33152.061	26158.2146	23174.99885	32221.2682	21477.70495	46449.7773	52777.5538
Butyryl carnitine	1358461.16	6329657.499	1843581.5	3436305.502	3146082.137	1019140.124	3871279.268	1076693.444	2088305.835	643320.1228	1597512.758	3175364.942	3381673.372	2783883.931	4265697.385	4734326.071
Lysyl-proline	13467.72315	21367.2567	15557.09045	16418.80835	14878.5404	9619.4469	20495.558	12646.4045	9359.18065	9068.4083	7680.60805	6773.9883	10784.7345	10833.80515	13858.8801	15708.65545
3-Hydroxybutyryl carnitine	844992.3612	1195494.311	741872.8815	1240241.995	670170.1457	589901.0525	949615.8286	594851.7878	753155.2295	627768.004	655592.7118	595510.7176	957455.562	1222818.654	1180512.438	1291530.713
N-ribosylnicotinamide	35954.3581	37440.81245	44905.4563	33944.1239	35065.80445	38661.33535	27184.88065	33905.40455	38654.44495	33656.8417	42915.3605	32716.7951	34417.47495	33074.66675	33401.6139	37210.7343
Succinyl carnitine	297292.5708	341907.5911	246747.3547	324993.4883	326027.2974	208900.212	231145.5698	230957.6474	217229.4391	122292.184	291377.3978	225146.9572	360016.8162	254351.3838	390065.4657	266167.415
3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine	2084.0599	25513.11135	7674.0576	12311.5561	10526.67015	8371.3219	16458.77375	5270.1306	3800.9257	4592.73105	8755.67625	4994.2283	9318.25245	2841.43545	6231.88305	17190.85455
5-Methylthioadenosine	155631.0943	260508.6543	130140.1159	321180.1902	204467.4595	97028.26335	233948.9765	98830.50415	143959.4443	94076.96655	141739.9638	137649.6701	304054.849	100082.8116	197609.7836	181811.5396
N-acetylneuraminic acid	62431.94535	151316.1274	58911.68005	207511.8425	55398.0219	42957.0071	57795.13595	36906.2968	45437.51735	37132.9469	53278.89955	45245.8453	42586.71175	55116.0931	49190.49725	85125.89295
NeuNGc	92396.0593	134534.0041	76623.043	84645.4137	65524.079	89406.22715	83181.65975	59411.93735	44780.4412	59630.55335	64088.59005	68915.35505	69979.88465	66149.4579	66305.65785	65725.04395
Tiglyl carnitine	31798.0339	43560.87375	22095.76435	33787.26775	23823.2505	16770.54615	29342.1497	15106.17165	16260.3552	10809.5563	12224.47195	22076.2437	22389.3537	15553.9372	21369.55415	25826.03305
3-Hydroxyisovaleryl carnitine	443973.0058	655388.2594	357309.276	445298.4309	317950.8758	248720.0204	478036.8261	240329.4252	237657.0654	144168.6209	211496.5646	318747.055	394554.4328	220861.4803	334216.4298	399666.1811
Thiamine	1457794.232	1884922.658	1251398.618	1706798.031	862253.8614	992920.9766	969328.9198	699518.1209	1287361.382	910287.2488	1065836.566	737539.2801	1151523.699	727250.6288	688916.2741	883918.6147
Glutaryl carnitine	1250561.204	1621970.645	1470776.764	1212550.283	1299088.105	1174324.674	1774338.734	1216159.142	1206689.3	797606.6378	1376916.624	1162335.805	1276182.967	1345375.873	1882780.838	1595348.134
S-(2-Methylpropanoyl)-dihydrolipoamide	4713.341	25273.8398	11236.70605	32510.3723	6185.13965	8134.5773	10027.81315	5672.5532	9889.6463	12753.7871	8841.1728	3957.2557	4893.4332	3644.09735	7463.879	9253.3531
Octenoyl carnitine	19260.687	15312.4834	15381.70235	11150.7348	9026.46535	10475.04045	16191.25665	6919.3422	11825.3118	8230.2322	11480.9288	16210.20945	21465.6519	6816.82825	20835.4068	19585.40545
Octanoyl carnitine	33993.0591	35879.43885	43892.85465	18324.3319	23468.26775	31718.3031	42993.9783	19310.05015	42824.3415	24912.1038	43865.24145	60538.1917	72349.4252	56978.91585	69721.8035	72228.3468
Decenoyl carnitine	80153.5824	165353.7537	73077.3782	59228.75255	40794.47625	45990.6007	81695.52895	26404.8393	39951.34805	36375.6769	44071.5337	72299.5277	108460.1082	61690.4993	81097.08285	64177.53845
Decanoyl carnitine	36025.41235	32841.6888	43288.6408	17027.87115	20401.30095	31448.9244	38215.83205	14299.4246	44770.4492	22466.0406	39179.9104	47400.9699	61099.95335	44664.45385	55646.7162	62453.85085
3(S)10(R)-OH-octadeca-6-trans-4,1,2-cis-trienoate	18101.93865	18743.87045	12466.365	14577.7923	8297.64115	6968.99135	11682.5991	5827.9112	12648.09705	7965.0476	11269.64315	6344.57755	8119.9605	6830.65985	12688.9982	9672.6079
UDP	365544.2682	399224.153	199719.5645	108126.2143	278192.0887	284282.6742	406957.496	97370.68055	335521.2969	194474.1758	495253.7418	269869.5109	326003.8379	399522.0743	533586.9403	442631.1719
CDP-ethanolamine	145751.982	257939.8893	188050.1829	212677.5037	180034.3586	142907.6888	226630.2314	136057.933	138119.752	134604.5513	177509.5387	170787.1905	212058.141	166715.4696	224794.7609	192925.9956
CDP choline	272683.2072	534239.9643	299844.2113	441012.5207	354463.8156	260238.9211	372701.9199	270142.3542	203902.7782	224436.3601	285604.5389	315923.2939	364196.7373	209995.8738	236217.8084	316882.9087
GSSG	2174157.145	3094028.401	2132413.457	3150265.558	2302711.837	1686466.437	2463465.543	3114988.806	1881094.856	2110222.669	2303754.884	1813254.287	2870664.548	2192738.105	2291598.952	2329957.485
CMP-N-acetyl-beta-neuraminate	202655.7007	267759.8757	197557.5218	288685.5604	206946.9092	153848.8796	228469.0001	289247.0209	171035.5766	200112.6088	207713.1226	164880.1211	265499.8434	198089.7522	211043.4483	213901.6859
Tetradecenoyl carnitine	141935.9316	120565.0316	166828.2708	74909.71005	70189.79665	91817.4747	119291.4031	42199.073	127163.3418	55409.63525	128479.7668	97229.38875	210988.0834	116067.171	182886.4549	166205.6821
NAD+	148965.0706	422490.075	271490.111	345669.1158	306632.7423	427993.1516	439544.4094	511476.4602	212165.7025	279286.1162	363254.2232	242509.9276	513255.4374	538689.9869	738164.9144	695770.9914
NADP+	55957.4477	106077.6805	112094.2579	58430.4984	87173.66355	108121.9436	128799.783	60582.02605	75972.3622	81729.3623	120778.5039	77726.4978	123247.7721	131025.8962	110112.0552	139897.9528
Pendtadenoyl carnitine	15903.00105	26966.8327	14427.4584	19379.27275	9705.96445	13493.9971	16480.2201	5660.67845	10955.43595	6202.07725	12827.367	17139.86885	25465.7611	22348.3891	15518.12385	24938.29155
Palmitoyl carnitine	761930.1284	668810.7337	374192.6399	406758.8304	322997.5712	554282.5507	591180.8488	169569.4313	432004.5217	238550.5485	349194.1663	504013.0058	854933.1704	1106866.647	555144.486	669870.3227
3-Hydroxyhexadecenoyl carnitine	465714.5852	243552.0001	277227.92	206485.4401	109527.0022	99411.40225	158355.1249	64308.19495	164235.7924	42885.36125	93418.4738	59926.14495	153480.376	84596.26175	105047.2702	56229.3197
3-Hydroxyhexadecanoyl carnitine	1662930.8	408362.6213	398722.3687	399632.4842	189148.0549	143023.6157	291219.9894	109893.0385	227317.9428	62096.87525	132898.9695	93085.9673	252229.2048	157908.2937	200242.6845	93764.90005
Heptadecanoyl carnitine	19677.4114	23103.78475	12905.5411	19142.69625	7078.61905	12301.62675	16250.8991	6874.6754	10461.4786	4705.61065	13607.9896	14938.456	21479.19015	43007.4096	17533.89705	28595.455
Stearoyl carnitine	318121.6431	236698.3738	120987.1382	203614.6884	89640.41375	136147.4379	151229.8907	92626.32935	146844.6521	46049.3439	134308.5651	142484.9985	257825.007	680594.857	202163.1634	295989.0306
24-Oxo-1alpha-23-25-trihydroxyvitamin D3	43395.97605	70341.2335	24976.09675	37126.9041	32877.69155	23277.9545	32245.9779	12024.32945	25284.896	26602.66165	21774.05965	22930.3576	23008.9037	15716.48885	13503.21855	13777.07345
Flavin adenine dinucleotide oxidized	66310.36345	84936.97485	66399.26035	76487.50015	64636.7094	54823.0442	87955.9123	40336.8006	59114.5417	58210.8446	62269.02665	52026.9121	73879.9601	75184.0468	69419.27505	79588.31865
13'-Hydroxy-alpha-tocotrienol	269112.5853	141292.336	150729.1968	109293.6481	54890.29505	35054.93645	94897.6354	25242.69345	70603.73985	15431.4591	36576.7574	28602.2149	64681.8685	25759.7393	35140.3677	19281.0773
C4H9NO2(4)	863601.555	1472293.682	888533.1276	1258451.05	829901.2574	678025.0442	1228864.955	715282.909	651491.6334	591106.6745	761578.1562	837539.5782	1013259.939	684953.43	751332.281	737989.4233
Ureidopropionic acid/Glycyl-glycine	495096.2063	801112.5255	499905.8358	647963.8113	494626.8318	392167.0381	568601.4348	335230.4745	448098.6943	306921.2441	421540.0983	361109.8766	521791.1884	358729.3891	406781.8796	478258.5276
Histamine	62202.6508	36949.18075	40778.9853	108750.8343	646508.9885	2112389.156	60202.086	56052.51295	25842.22475	361335.8791	43687.3208	54245.62605	77681.9369	62777.371	142697.7035	44372.83905
1-Pyrroline-2-carboxylate/1-Pyrroline-5-carboxylate	165209.0559	260433.2879	145927.8524	170639.0165	164203.1195	93166.73925	220721.0491	130585.7324	91040.3294	90578.92515	91568.5467	134710.6988	130238.4825	75179.7426	109134.9948	110198.8228
Acetamidopropanal	11493350.09	19564619.94	9638918.241	18330425.4	7190184.821	5539798.511	14066322.86	6087096.247	5237162.112	4300969.74	5472112.841	6834910.417	11285698.41	5197329.106	6263684.896	9604528.185
Thymine/Imidazol-4-ylacetate	12012.70795	16826.19615	14311.23715	21076.10725	20153.33885	18089.6054	24953.12965	19092.6982	13468.3553	18261.19775	14570.29545	19475.51245	25214.5229	6699.7275	18053.5169	19681.78665
Ornithine	4057940.119	9364971.266	4359834.548	4520009.58	4255523.223	1458300.785	5434234.566	2027568.252	1531444.756	1411266.914	1553445.868	2840367.101	2432990.954	1339259.505	1900691.733	2301644.162
3-Ureidoisobutyrate/Glycylsarcosine	15326694.38	28497450.32	19932362.94	26200690.64	20360545.29	18096539.33	22012365.32	16672508.69	21896922.9	24757636.32	24648012.68	17583262.65	25270637.16	28209553.66	24617543.32	24756978.12
4-Acetamidobutanal-1	767685.0937	1298545.607	650903.7537	1191784.427	630724.5315	665995.0868	916939.1182	489478.5968	529002.2985	607978.0374	826857.3864	598928.1939	1137019.318	894249.5377	925854.4499	834379.0473
Pipecolic acid-2	2298286.143	4434031.863	2285553.953	2931324.951	2128003.517	1801130.314	3511119.13	1613575.74	1438920.607	1594932.574	1512857.582	1711377.941	2010937.139	1688842.85	1799851.636	1915581.581
C6H11NO3(4)	146191.7602	251618.3122	178811.7354	288218.9811	172634.3201	274627.7292	238198.5351	176400.5357	169816.341	205070.5661	232881.3864	154079.9919	240018.8242	313042.4709	273577.6342	237714.286
Mevalonate	90905.22	162760.1624	119949.4039	164806.1907	118022.0803	108513.9343	135088.9697	97949.62625	133619.9884	153696.7468	143040.6206	109446.9263	147155.8911	172264.4352	149186.4907	141859.535
Spermidine dialdehyde-1	7281818.204	6737308.19	5440667.477	5548196.244	4377068.179	2158584.325	4972535.524	3438473.019	3739804.999	2395910.601	2860161.515	3169528.185	4864993.02	3266694.139	6544350.38	6153620.575
Spermidine dialdehyde-2	23151.77935	21521.1755	18403.02785	16210.17205	15490.00695	12537.2832	15026.061	15303.5009	15792.65915	13440.1584	12090.68155	13301.6008	15343.16165	12894.77235	23544.8268	24666.8434
Acetylcholine/4-(Trimethylammonio)butanoate	6303089.964	9386489.873	6861974.312	5634959.274	5489548.561	2904715.609	8607428.293	3614700.211	2730108.823	2022415.611	2081535.895	3700614.272	3973529.415	2555656.041	3945459.44	4365809.938
2-Methylbutyrylglycine/Isovalerylglycine	624225.3234	695111.8599	520291.0402	635904.277	449212.2392	361829.8714	533624.82	453567.4141	444995.4203	339181.3485	385498.7892	395607.7546	573501.1339	444271.2771	660518.491	669083.9285
Isoputreanine/Putreanine	1332989.533	2318708.775	1023668.636	1099364.01	984081.8222	713644.6027	1915605.396	825195.7665	1028186.276	717937.4807	825733.2052	735404.4931	784335.6648	1238021.401	1066614.782	733229.3868
Glycylproline/Prolinylglycine	98007.00405	98015.73655	82436.1076	107312.0005	73698.82085	65135.89075	101438.3698	67040.00395	62434.43285	54673.0951	71371.1849	61006.54125	77184.60745	74217.14415	64512.4928	78118.41365
Glycylleucine	473859.8173	811741.8181	470748.1284	492321.3429	502774.8181	369842.6896	678725.7356	442280.2306	347767.7271	269880.4333	326002.0038	330986.6885	360764.9336	281714.5603	411348.522	327695.6198
Gamma-glutamyl-alanine/Glutamyl-alanine-1	15096.71395	35498.8123	22261.87275	41879.069	24476.2509	13544.71185	23399.79445	17744.96195	20544.10215	42690.53805	13867.4684	12934.92875	16313.42615	30663.08335	19496.59165	23047.21575
C9H8O3(3)	355612.9002	684870.2476	312477.5214	658638.0608	238651.6164	229017.5607	381069.448	136898.5588	227543.2473	156651.7526	223002.8454	237853.0966	341844.5664	215394.995	196833.5082	315903.6585
Pseudoecgonine/Ecgonine	38423.24765	47875.1011	35325.9443	40159.9866	33323.60335	30505.8338	37807.85715	30269.1968	29954.47155	28877.7654	31879.49425	32498.19735	45315.0019	30857.53965	32201.45115	44761.9949
N(8)-acetylspermidine/N(1)-acetylspermidine	1909.8008	8155.0922	28957.9737	1000	29963.30625	69595.7313	39631.56995	45813.579	44093.46985	88973.3404	35163.9831	91374.1312	42039.0659	40038.5253	55814.7756	34840.59605
Limonene/Alpha-pinene	23070.2805	15924.42785	13406.222	11720.62	11971.94435	15083.14035	18412.4911	10333.2387	10973.8313	14607.1702	15493.5533	10564.54135	18087.0601	13338.5787	16196.4016	12256.9491
C10H16O(3)	23162.13965	20446.42045	20557.5231	18945.61685	17772.4953	18224.5131	18488.7445	17994.94225	14065.36045	15565.149	18720.3629	14354.3996	15511.59765	14017.56105	21917.0224	17723.4673
5-Hydroxytryptophol/1,2-dehydrosalsolinol/N,N-dimethylindoliumolate-1	14271.7255	25344.1186	15371.54925	17432.94395	15813.806	7288.34295	16348.13515	7549.5053	8264.57885	8140.1418	13317.30825	12115.5848	21035.899	11120.8983	12203.5508	11674.5346
Salsolinol/N,N-dimethyldopaminequinone-1	12846.73925	25327.07755	14526.61585	31266.1838	20068.6184	12968.2936	23432.8915	12024.16445	18708.90085	14972.27405	14441.67885	14247.565	13862.3689	18464.38905	14520.9287	25159.1935
Kynurenine/Formyl-5-hydroxykynurenamine	30104.21085	68234.678	28859.3463	101480.3726	32369.69705	16832.5311	77575.86925	31843.33045	15258.7083	31351.04915	15903.5905	49636.10925	34581.0011	30109.77765	32480.2113	51796.03425
Methyl indole-3-acetate	13069.00705	22900.1978	14162.8959	29049.90575	14651.75895	13713.7754	21467.1742	10934.28115	12333.92885	12336.3277	15364.1076	12211.99595	25045.6766	12186.6399	13868.75425	19933.8354
Sphingosine/1-Hydroxy-3-oxooctadecan-2-aminium	102849.2648	74554.40675	59582.1432	88407.73655	51817.0997	70180.5089	52503.0005	55884.33495	50634.7305	30219.9887	50423.49515	45365.6726	62840.04135	255817.5837	70460.8945	83007.0725
3-Oxo-10-hydroxy-octadeca-6E,8E,12Z-trienoate/3-Oxo-10-hydroxy-octadeca-6E,8E,12Z-trienoate	13352.8878	14261.34825	10142.73135	14533.37035	9200.05335	7361.1911	9843.01065	6174.2853	9374.93605	9267.82	9961.3736	7360.78055	10651.54	8286.75015	12511.04885	11614.3684
C18H32O4(3)	30077.1912	16002.03025	16895.0624	11829.6985	7818.1208	5379.8821	8347.2783	5736.5528	14486.4447	12687.3558	14671.2216	6547.8176	8877.61245	7972.0061	19989.8688	11834.50255
C20H28O(5)	31915.4274	20849.74835	13186.7428	16515.11285	14191.8986	8555.61575	12798.40405	15003.71175	15598.33815	10153.00425	8334.8991	11371.49805	12559.05805	15162.51705	14604.2635	15208.23875
C20H28O2(7)	62537.2424	60405.4641	29307.05205	57554.34335	48145.63535	20741.0494	35690.4619	15887.6537	33993.96265	30622.613	26740.849	21788.85095	36937.8876	18466.45025	24728.56365	34807.19775
ADP	348348.7278	804678.137	515507.4129	486134.5409	513451.7945	523658.5849	864768.0234	346020.8835	381234.3642	573799.1428	533785.7993	423799.8092	780786.4455	773182.5085	649109.6934	572381.0762
ATP	70853.0436	132688.4534	83524.68295	81589.55355	79425.852	88860.7486	141600.6502	51112.3236	71067.92805	132561.186	102091.5004	91827.8207	114001.3224	148654.1138	99945.6793	91045.70965
Tetradecanoyl carnitine(myristoyl carnitine)	216402.4343	153857.0689	163753.5062	91074.68855	86705.0969	129560.9805	150668.556	48554.9978	113120.317	50350.07735	105542.0539	103467.9139	253349.7652	155168.9761	202734.9426	168218.4939
Trans-hexadec-2-enoyl carnitine	408191.611	232897.4979	221711.0824	173339.0768	115600.7322	170276.4186	224766.0112	73837.23815	207642.3412	124532.0823	157099.678	171068.6395	359895.2383	247042.2499	197919.5691	221207.3191
Alpha-linolenyl carnitine/gamma-linolenyl carnitine	241982.357	202855.1099	125687.367	128841.409	58614.99535	60258.5088	115287.2266	34310.01575	85052.17795	38015.0079	47866.13705	70491.9677	143901.5268	56828.9633	56573.8878	66872.54125
Linoleyl carnitine/Linoelaidyl carnitine	955765.6325	1033378.237	820156.8711	693847.1699	484030.1334	481819.9389	986589.6923	266357.0007	655373.0036	406160.4306	455163.0522	726812.0027	1158129.362	741409.6317	575150.3678	768301.3491
Elaidic carnitine/Vaccenyl carnitine	606373.7377	784436.5272	578165.4291	520946.1539	394302.4199	458295.3775	740020.1011	198287.2286	583412.1349	319164.7542	391749.0361	540886.7181	916140.6814	987608.1567	518423.1063	667624.1514
C27H44O2(5)	101861.3831	184228.5949	93322.3063	119140.1604	34649.7425	13251.12775	103243.6024	37917.5743	22500.98425	19280.9337	43681.9812	131242.4966	200433.6936	307845.5542	92349.01305	196874.1551
C27H44O3(5)	22871.56955	44435.45605	25318.99475	34000.357	13004.1833	16128.7281	17258.03535	8297.188	18881.65385	13180.74085	53574.85585	11254.096	18065.27935	21303.10615	29123.9874	32536.0328
C27H46O3(6)	13007.9964	15623.5869	34934.32935	42210.06195	14151.02295	19007.76225	19621.78525	27673.1824	27255.7816	35042.45805	25184.37785	23831.18915	25585.74535	35444.9199	30587.3127	27503.44015
C27H42O4(3)	13336.28775	19519.70125	8450.17295	15396.39985	10749.20615	12882.1743	12247.394	8051.14515	18590.004	15556.4487	13704.3524	9047.4166	11011.69885	17760.8417	13269.1054	17507.10235
Imidazole-4-acetaldehyde	330214.0425	266363.3499	282689.8559	297621.6904	304077.8585	331100.3878	289071.4238	370810.6026	387131.3636	430072.3628	367306.6741	381050.3471	372274.5907	253879.5971	294213.4284	301105.2942
5-Guanidino-2-oxopentanoic acid	216459.469	367781.1666	240008.2542	222009.534	251359.2071	134285.6857	299420.5248	227214.3946	128488.6226	122471.6403	111182.6654	168776.4007	144182.5834	102018.8134	149012.4059	116603.5617
Phenylacetaldehyde	8888.55385	18466.5678	13596.013	16707.2275	10463.14405	6306.8187	12063.83125	3746.576	5266.7192	6178.0652	8360.3471	7951.33495	9156.31655	2875.3567	5311.6645	11061.4511
N,N-dimethylglycine	1516527.362	1928055.664	1336088.512	1814902.339	1171568.853	842320.0139	1596231.929	1094837.937	883401.5658	693393.3464	814771.2144	942206.4615	1205647.307	792272.8693	942865.877	1224251.416
Asparagine	486500.9	798738.9721	494746.1537	647581.4316	490017.6065	391454.6664	565739.4642	325684.5606	438320.5495	303051.5876	415008.5399	356747.9345	520377.0604	356143.3287	404925.582	476179.9683
Choline	46522520	49437733.7	38612487.98	45503881.17	39304880.78	32000553.18	45856333.73	30272670.15	31477262.72	28726498.21	29469942.92	35418290.44	39526018.87	27778390.5	33371489.48	40807223.21
Methionine	1100230.187	1943316.102	1046283.325	1715726.759	1054177.767	727937.4777	1384712.117	695260.8548	996546.1845	702250.4927	994921.6266	907788.5029	1372097.617	655821.215	715185.688	958063.898
Guanine	37941.92545	56538.1607	37630.8834	51955.5155	45584.8498	34633.8048	71521.23065	44049.9017	33018.81605	37156.21275	33379.10105	44039.85455	50487.15455	30585.4	53316.365	42364.2293
Histidine	3397359.598	4293266.671	3965764.278	3742976.427	3646287.368	3614553.16	3808375.465	3507076.192	4042975.392	3407326.608	4485167.205	4034084.596	4632234.558	3392321.551	3938873.452	4038560.47
Spermidine	332697.0085	115389.9654	284783.9728	172346.0486	262490.8241	288716.6264	169568.1866	317924.208	339168.7021	355766.9251	282251.6153	287868.7009	157574.8661	206543.4233	205393.138	208393.5357
Phenylalanine	3666459.612	6510437.57	4090030.205	8114206.832	4548907.822	3969005.44	6008676.788	3062933.771	3887658.106	3561370.783	4218825.551	3835909.18	6447448.754	4177001.127	4482044.955	6434770.458
S-Adenosyl-L-homocysteine	1715057.155	2696109.145	1612583.81	2384905.607	1565109.811	1160156.854	1804159.509	1194733.126	1210974.656	1299441.323	1455720.763	1726453.106	1444193.896	1419479.124	1044343.206	1499341.858
S-adenosyl-L-methionine	428376.3407	933987.6768	444059.4552	785048.1759	577495.3205	368282.8932	799227.1539	372729.2364	533645.3768	306331.9257	617987.1471	556250.1962	875009.4664	367353.5983	624372.515	658180.7806
Riboflavin	29210.37385	92744.9502	51040.82315	98136.5119	51733.3474	36223.4523	71305.08885	40293.6007	42254.58275	18121.9076	41978.2211	51376.33525	45022.94885	37466.8475	46424.8057	53942.53905
Coenzyme A	143528.491	292021.8525	189416.815	277391.985	181695.8293	191783.777	267189.3937	88298.956	156574.8127	133851.9628	216452.5227	138799.8166	268166.9607	189995.8896	217314.6538	256217.4098
Threonine	1599900.96	2271594.216	1501800.249	1844043.5	1609226.281	919146.7849	1870352.604	1149277.304	1009210.656	687935.8382	943462.7901	1222179.249	1427276.169	857252.8609	1046061.163	1536956.348
Glycine betaine	54653237.52	58297240.67	46476131.59	47386211.93	39880292.93	28059652.37	51970041.3	31685028.51	41480190.33	28157368.75	32075501.36	38450603.25	49822862.5	37926032.47	52713714.16	65948063.59
Valine	3252112.033	3414645.728	3292685.812	3284386.713	3235437.378	3198819.09	3319606.639	3255365.659	3185356.409	3192913.551	3169604.499	3219047.797	3246762.782	3227062.552	3291197.663	3415972.977
Glutamine	15324212.43	28487120.94	19922859.48	26196886.22	20353242.72	18083041	21998472.03	16660375.64	21890324.28	24745027.76	24636793.78	17573203.2	25258976.26	28195429.34	24604051.47	24747593.14
Tyrosine	2010321.228	3670751.853	1692152.137	3434085.596	1302642.42	1219380.149	2013579.278	720950.031	1170568.098	854995.0911	1196399.551	1306739.747	1844119.482	1176446.159	1029829.988	1706567.947
Alanine	8099777.366	10325602.1	8292767.624	11148400.82	7085729.83	5301106.474	8992822.286	6601402.751	6200756.601	5240078.795	5060818.702	6045372.035	9119307.475	5990833.041	7224775.92	7125498.799
Proline	11493350.09	19564619.94	9638918.241	18330425.4	7190184.821	5539798.511	14066322.86	6087096.247	5237162.112	4300969.74	5472112.841	6834910.417	11285698.41	5197329.106	6263684.896	9604528.185
Cystathionine	210351.5228	295037.0594	284818.4536	180169.8094	217023.1392	57101.85625	307592.0412	135695.5641	110568.1648	36059.98625	73759.0096	167440.2364	177529.8254	42508.3361	88364.15915	133915.6782
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Chemical formula
2-Aminoacrylic acid	C3H5NO2
Serine	C3H7NO3
N-Methylethanolamine phosphate	C3H10NO4P
Cytosine	C4H5N3O
Creatinine	C4H7N3O
Creatine	C4H9N3O2
Phosphodimethylethanolamine	C4H12NO4P
5,6-dihydrothymine	C5H8N2O2
Adenine	C5H5N5
Hypoxanthine	C5H4N4O
Cysteinylglycine	C5H10N2O3S
Choline phosphate	C5H14NO4P
Nicotinamide	C6H6N2O
N-acetylputrescine	C6H14N2O
Urocanate	C6H6N2O2
Methylimidazoleacetic acid	C6H8N2O2
4-Imidazolone-5-propanoate	C6H8N2O3
Alanyl-alanine	C6H12N2O3
N-acetyl-asparagine	C6H10N2O4
Citr_L[e]	C6H13N3O3
Glucosamine	C6H13NO5
Benzoate	C7H6O2
4-Trimethylammoniobutanal	C7H15NO
1-Methylnicotinamide	C7H8N2O
Anthranilate	C7H7NO2
3-Methylcrotonoylglycine	C7H11NO3
Carnitine	C7H15NO3
N(2)-acetyl-ornithine	C7H14N2O3
2-Phenylethanamine	C8H11N
Tyramine	C8H11NO
Dopaminochrome	C8H7NO2
Pyridoxal	C8H9NO3
N-acetyl-glucosamine	C8H15NO6
sn-Glycero-3-phosphocholine	C8H20NO6P
5-Amino-1-(5-phospho-ribosyl)imidazole	C8H14N3O7P
Coumarin	C9H6O2
N6,N6,N6-trimethyl-L-lysine	C9H20N2O2
Alanyl-leucine	C9H18N2O3
Acetyl carnitine	C9H17NO4
3-Hydroxy-N6,N6,N6-trimethyl-L-lysine	C9H20N2O3
C9H13N5O3(4)	C9H13N5O3
Perillyl aldehyde	C10H14O
Serotonin	C10H12N2O
Propionyl carnitine	C10H19NO4
2-Deoxyguanosine/Adenosine	C10H13N5O4
Xanthosine	C10H12N4O6
Glutathionate	C10H17N3O6S
N1,N12-diacetylspermidine	C11H23N3O2
Butyryl carnitine	C11H21NO4
Lysyl-proline	C11H21N3O3
3-Hydroxybutyryl carnitine	C11H21NO5
N-ribosylnicotinamide	C11H14N2O5
Succinyl carnitine	C11H19NO6
3,5-dihydroxy-3,4-dihydro-1,4-benzothiazine	C11H14N2O4S
5-Methylthioadenosine	C11H15N5O3S
N-acetylneuraminic acid	C11H19NO9
NeuNGc	C11H19NO10
Tiglyl carnitine	C12H21NO4
3-Hydroxyisovaleryl carnitine	C12H23NO5
Thiamine	C12H16N4OS
Glutaryl carnitine	C12H21NO6
S-(2-Methylpropanoyl)-dihydrolipoamide	C12H23NO2S2
Octenoyl carnitine	C15H27NO4
Octanoyl carnitine	C15H29NO4
Decenoyl carnitine	C17H31NO4
Decanoyl carnitine	C17H33NO4
3(S)10(R)-OH-octadeca-6-trans-4,1,2-cis-trienoate	C18H30O4
UDP	C9H14N2O12P2
CDP-ethanolamine	C11H20N4O11P2
CDP choline	C14H26N4O11P2
GSSG	C20H32N6O12S2
CMP-N-acetyl-beta-neuraminate	C20H31N4O16P
Tetradecenoyl carnitine	C21H39NO4
NAD+	C21H27N7O14P2
NADP+	C21H28N7O17P3
Pendtadenoyl carnitine	C22H43NO4
Palmitoyl carnitine	C23H45NO4
3-Hydroxyhexadecenoyl carnitine	C23H43NO5
3-Hydroxyhexadecanoyl carnitine	C23H45NO5
Heptadecanoyl carnitine	C24H47NO4
Stearoyl carnitine	C25H49NO4
24-Oxo-1alpha-23-25-trihydroxyvitamin D3	C27H42O5
Flavin adenine dinucleotide oxidized	C27H33N9O15P2
13'-Hydroxy-alpha-tocotrienol	C29H44O3
C4H9NO2(4)	C4H9NO2
Ureidopropionic acid/Glycyl-glycine	C4H8N2O3
Histamine	C5H9N3
1-Pyrroline-2-carboxylate/1-Pyrroline-5-carboxylate	C5H7NO2
Acetamidopropanal	C5H9NO2
Thymine/Imidazol-4-ylacetate	C5H6N2O2
Ornithine	C5H12N2O2
3-Ureidoisobutyrate/Glycylsarcosine	C5H10N2O3
4-Acetamidobutanal-1	C6H11NO2
Pipecolic acid-2	C6H11NO2
C6H11NO3(4)	C6H11NO3
Mevalonate	C6H12O4
Spermidine dialdehyde-1	C7H13NO2
Spermidine dialdehyde-2	C7H13NO2
Acetylcholine/4-(Trimethylammonio)butanoate	C7H15NO2
2-Methylbutyrylglycine/Isovalerylglycine	C7H13NO3
Isoputreanine/Putreanine	C7H16N2O2
Glycylproline/Prolinylglycine	C7H12N2O3
Glycylleucine	C8H16N2O3
Gamma-glutamyl-alanine/Glutamyl-alanine-1	C8H14N2O5
C9H8O3(3)	C9H8O3
Pseudoecgonine/Ecgonine	C9H15NO3
N(8)-acetylspermidine/N(1)-acetylspermidine	C9H21N3O
Limonene/Alpha-pinene	C10H16
C10H16O(3)	C10H16O
5-Hydroxytryptophol/1,2-dehydrosalsolinol/N,N-dimethylindoliumolate-1	C10H11NO2
Salsolinol/N,N-dimethyldopaminequinone-1	C10H13NO2
Kynurenine/Formyl-5-hydroxykynurenamine	C10H12N2O3
Methyl indole-3-acetate	C11H11NO2
Sphingosine/1-Hydroxy-3-oxooctadecan-2-aminium	C18H37NO2
3-Oxo-10-hydroxy-octadeca-6E,8E,12Z-trienoate/3-Oxo-10-hydroxy-octadeca-6E,8E,12Z-trienoate	C18H28O4
C18H32O4(3)	C18H32O4
C20H28O(5)	C20H28O
C20H28O2(7)	C20H28O2
ADP	C10H15N5O10P2
ATP	C10H16N5O13P3
Tetradecanoyl carnitine(myristoyl carnitine)	C21H41NO4
Trans-hexadec-2-enoyl carnitine	C23H43NO4
Alpha-linolenyl carnitine/gamma-linolenyl carnitine	C25H43NO4
Linoleyl carnitine/Linoelaidyl carnitine	C25H45NO4
Elaidic carnitine/Vaccenyl carnitine	C25H47NO4
C27H44O2(5)	C27H44O2
C27H44O3(5)	C27H44O3
C27H46O3(6)	C27H46O3
C27H42O4(3)	C27H42O4
Imidazole-4-acetaldehyde	C5H6N2O
5-Guanidino-2-oxopentanoic acid	C6H11N3O3
Phenylacetaldehyde	C8H8O
N,N-dimethylglycine	C4H9NO2
Asparagine	C4H8N2O3
Choline	C5H13NO
Methionine	C5H11NO2S
Guanine	C5H5N5O
Histidine	C6H9N3O2
Spermidine	C7H19N3
Phenylalanine	C9H11NO2
S-Adenosyl-L-homocysteine	C14H20N6O5S
S-adenosyl-L-methionine	C15H22N6O5S
Riboflavin	C17H20N4O6
Coenzyme A	C21H36N7O16P3S
Threonine	C4H9NO3
Glycine betaine	C5H11NO2
Valine	C5H11NO2
Glutamine	C5H10N2O3
Tyrosine	C9H11NO3
Alanine	C3H7NO2
Proline	C5H9NO2
Cystathionine	C7H14N2O4S
METABOLITES_END
#END