#METABOLOMICS WORKBENCH torichristian_20220406_090827 DATATRACK_ID:3176 STUDY_ID:ST002174 ANALYSIS_ID:AN003562 PROJECT_ID:PR001383
VERSION             	1
CREATED_ON             	May 24, 2022, 9:00 am
#PROJECT
PR:PROJECT_TITLE                 	Identifying a tryptophan derivative in hydrogen peroxide-treated cell culture
PR:PROJECT_TITLE                 	medium
PR:PROJECT_SUMMARY               	Reactive oxygen species (ROS) are by-products of metabolism of oxygen and they
PR:PROJECT_SUMMARY               	play an important role in normal homeostasis and cell signaling, as well as in
PR:PROJECT_SUMMARY               	the initiation of diseases including cancer when their production is
PR:PROJECT_SUMMARY               	upregulated. Thus, it is imperative to understand the cellular and molecular
PR:PROJECT_SUMMARY               	basis by which ROS impact on various biological and pathological processes.
PR:PROJECT_SUMMARY               	Here, we identified 2-oxindole, a tryptophan derivative, was a major catabolic
PR:PROJECT_SUMMARY               	product in hydrogen peroxide-treated cell culture medium. We used 2-oxindole to
PR:PROJECT_SUMMARY               	study its role in regulating AhR signaling and tryptophan metabolic pathways. We
PR:PROJECT_SUMMARY               	found that 2-oxindole significantly increased the activity of AhR, leading to
PR:PROJECT_SUMMARY               	enhanced expression of its downstream targets including cytochrome P450 genes.
PR:INSTITUTE                     	NYU Langone Health
PR:DEPARTMENT                    	Department of Biochemistry and Molecular Pharmacology
PR:LABORATORY                    	Dai
PR:LAST_NAME                     	Choi
PR:FIRST_NAME                    	Byeong Hyeok
PR:ADDRESS                       	341 East 25 Street New York, NY 10010
PR:EMAIL                         	ByeongHyeok.Choi@nyulangone.org
PR:PHONE                         	212-263-5521
PR:FUNDING_SOURCE                	NCI/US Public Service Award
PR:CONTRIBUTORS                  	Metabolomics Core Resource Laboratory
#STUDY
ST:STUDY_TITLE                   	Identifying a tryptophan derivative in hydrogen peroxide-treated cell culture
ST:STUDY_TITLE                   	medium
ST:STUDY_SUMMARY                 	Reactive oxygen species (ROS) are by-products of metabolism of oxygen and they
ST:STUDY_SUMMARY                 	play an important role in normal homeostasis and cell signaling, as well as in
ST:STUDY_SUMMARY                 	the initiation of diseases including cancer when their production is
ST:STUDY_SUMMARY                 	upregulated. Thus, it is imperative to understand the cellular and molecular
ST:STUDY_SUMMARY                 	basis by which ROS impact on various biological and pathological processes.
ST:STUDY_SUMMARY                 	Here, we identified 2-oxindole, a tryptophan derivative, was a major catabolic
ST:STUDY_SUMMARY                 	product in hydrogen peroxide-treated cell culture medium. We used 2-oxindole to
ST:STUDY_SUMMARY                 	study its role in regulating AhR signaling and tryptophan metabolic pathways. We
ST:STUDY_SUMMARY                 	found that 2-oxindole significantly increased the activity of AhR, leading to
ST:STUDY_SUMMARY                 	enhanced expression of its downstream targets including cytochrome P450 genes.
ST:INSTITUTE                     	NYU Langone Health
ST:DEPARTMENT                    	Department of Biochemistry and Molecular Pharmacology
ST:LABORATORY                    	Dai
ST:LAST_NAME                     	Choi
ST:FIRST_NAME                    	Byeong Hyeok
ST:ADDRESS                       	341 East 25 Street New York, NY 10010
ST:EMAIL                         	ByeongHyeok.Choi@nyulangone.org
ST:PHONE                         	2122635521
#SUBJECT
SU:SUBJECT_TYPE                  	Other abiotic sample
#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           	-	19 NT 13C 1	Group:VEH	RAW_FILE_NAME=S16179.raw
SUBJECT_SAMPLE_FACTORS           	-	19 NT 13C 2	Group:VEH	RAW_FILE_NAME=S16180.raw
SUBJECT_SAMPLE_FACTORS           	-	19 NT 13C 3	Group:VEH	RAW_FILE_NAME=S16181.raw
SUBJECT_SAMPLE_FACTORS           	-	19 +DON 13C 1	Group:+DON	RAW_FILE_NAME=S16182.raw
SUBJECT_SAMPLE_FACTORS           	-	19 +DON 13C 2	Group:+DON	RAW_FILE_NAME=S16183.raw
SUBJECT_SAMPLE_FACTORS           	-	19 +DON 13C 3	Group:+DON	RAW_FILE_NAME=S16184.raw
SUBJECT_SAMPLE_FACTORS           	-	19 NT 15N 1	Group:NT	RAW_FILE_NAME=S16185.raw
SUBJECT_SAMPLE_FACTORS           	-	19 NT 15N 2	Group:NT	RAW_FILE_NAME=S16186.raw
SUBJECT_SAMPLE_FACTORS           	-	19 NT 15N 3	Group:NT	RAW_FILE_NAME=S16187.raw
SUBJECT_SAMPLE_FACTORS           	-	19 +DON 15N 1	Group:DON	RAW_FILE_NAME=S16188.raw
SUBJECT_SAMPLE_FACTORS           	-	19 +DON 15N 2	Group:DON	RAW_FILE_NAME=S16189.raw
SUBJECT_SAMPLE_FACTORS           	-	19 +DON 15N 3	Group:DON	RAW_FILE_NAME=S16190.raw
#COLLECTION
CO:COLLECTION_SUMMARY            	Treatment and sample collection summary Dulbecco’s Modified Eagle’s Medium
CO:COLLECTION_SUMMARY            	(DMEM, Corning, NY) supplemented with 10% fetal bovine serum (Atlanta
CO:COLLECTION_SUMMARY            	biologicals) were treated with or without 0.2 mM hydrogen peroxide for 30 min in
CO:COLLECTION_SUMMARY            	room temperature in triplicate. After incubation samples were immediately frozen
CO:COLLECTION_SUMMARY            	in -80C.
CO:SAMPLE_TYPE                   	Media
#TREATMENT
TR:TREATMENT_SUMMARY             	Dulbecco’s Modified Eagle’s Medium (DMEM, Corning, NY) supplemented with 10%
TR:TREATMENT_SUMMARY             	fetal bovine serum (Atlanta biologicals) were treated with or without 0.2 mM
TR:TREATMENT_SUMMARY             	hydrogen peroxide for 30 min in room temperature in triplicate. After incubation
TR:TREATMENT_SUMMARY             	samples were immediately frozen in -80C.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Samples were extracted with methanol and in house cocktail of amino acids,
SP:SAMPLEPREP_SUMMARY            	acting as an internal standards. Samples were then homogenized and spun down,
SP:SAMPLEPREP_SUMMARY            	and supernatant was dried down. Dried down samples were reconstituted and
SP:SAMPLEPREP_SUMMARY            	transferred to LCMS vials, then injected on LCMS at 2ul per sample
SP:SAMPLEPREP_PROTOCOL_ID        	0.01.12.12
SP:PROCESSING_STORAGE_CONDITIONS 	4℃
SP:EXTRACTION_METHOD             	E.01
SP:EXTRACT_CONCENTRATION_DILUTION	9X
SP:EXTRACT_STORAGE               	-80℃
SP:SAMPLE_RESUSPENSION           	50uL
SP:SAMPLE_SPIKING                	500nM
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	SeQuant ZIC-pHILIC 5um polymer, 150x2.1mm - Part No. 15046000001 Buffer A: 10mM
CH:CHROMATOGRAPHY_SUMMARY        	ammonium carbonate in water, LCMS Grade Buffer B: Acetonitrile, LCMS Grade Rear
CH:CHROMATOGRAPHY_SUMMARY        	Wash: 10% methanol in water, LCMS Grade Wash Buffer: water, LCMS Grade Injection
CH:CHROMATOGRAPHY_SUMMARY        	Volume: 2uL
CH:CHROMATOGRAPHY_TYPE           	HILIC
CH:INSTRUMENT_NAME               	Ulitmate 3000
CH:COLUMN_NAME                   	SeQuant ZIC-pHILIC 5um polymer, 150x2.1mm
CH:FLOW_RATE                     	0.100ml/min
CH:COLUMN_TEMPERATURE            	25
CH:METHODS_FILENAME              	L12
CH:SOLVENT_A                     	Buffer A: 10mM ammonium carbonate in water, LCMS Grade
CH:SOLVENT_B                     	Buffer B: Acetonitrile, LCMS Grade
CH:COLUMN_PRESSURE               	1800
CH:INJECTION_TEMPERATURE         	4
CH:INTERNAL_STANDARD             	ISTD (500nM amino acid cocktail)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:LABORATORY_NAME               	Metabolomics Core Resource Laboratory
AN:OPERATOR_NAME                 	Tori Rodrick
AN:SOFTWARE_VERSION              	Xcalibur
AN:ACQUISITION_DATE              	8/24/2021
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Triple quadrupole
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	UNSPECIFIED
MS:MS_COMMENTS                   	M.13 Polar metabolites (pHILIC Hybrid).
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	N/L
MS_METABOLITE_DATA_START
Samples	19 NT 13C 1	19 NT 13C 2	19 NT 13C 3	19 +DON 13C 1	19 +DON 13C 2	19 +DON 13C 3	19 NT 15N 1	19 NT 15N 2	19 NT 15N 3	19 +DON 15N 1	19 +DON 15N 2	19 +DON 15N 3
Factors	Group:VEH	Group:VEH	Group:VEH	Group:+DON	Group:+DON	Group:+DON	Group:NT	Group:NT	Group:NT	Group:DON	Group:DON	Group:DON
1-Methylnicotinamide	-	-	75254	115066	133132	177275	-	79054	-	127388	81938	-
2,3-Diphosphoglyceric acid	-	-	-	-	-	-	-	-	-	-	-	-
3-Hydroxybutyric acid	-	-	-	-	-	-	-	-	-	-	-	-
3-Phosphoglyceric acid	-	16703	-	-	-	-	253994	220213	-	-	-	28491
4,5-Dihydroorotic acid	18417	41087	32431	-	-	-	-	55377	32835	-	-	-
4-Hydroxyproline	553468	711376	874622	278863	273890	215954	1145807	580216	601140	201204	401977	453766
5'-Methylthioadenosine	1627406	2762719	2126504	350566	651234	2006565	563278	277408	652685	379281	460310	1157802
5-Phosphoribosylamine	-	-	-	-	-	-	-	-	-	-	-	-
6-Phosphogluconic acid	-	-	-	-	-	-	-	-	-	-	-	-
Acetoacetic acid	-	-	-	-	-	-	-	-	-	-	-	-
Acetyl-CoA	-	-	-	-	-	-	-	10519	-	-	-	-
Acetylcysteine	31989	38485	27245	49374	62671	73815	84192	60093	52068	17279	68422	73805
Adenine	6816201	11022569	5662713	1623460	3771650	4527343	2615867	1865545	1582122	2568473	5297785	4765224
Adenosine	10280982	25925034	5953598	5744020	27479956	26488952	15076647	3891646	1759514	4149446	14832680	34460224
Adenosine diphosphate ribose	90238	61435	93126	185284	437100	359053	96358	96351	54123	-	152779	444710
Adenosine monophosphate	1504149	2864510	1544946	654978	262315	351226	477965	881993	389842	-	224905	280409
Adenosine triphosphate	-	-	-	-	-	-	-	-	-	-	-	-
Adenylsuccinic acid	-	-	-	-	-	-	-	-	-	-	-	-
ADP	-	90262	-	-	-	-	50438	46087	-	-	-	43187
Allantoin	22085	22662	32344	164041	28177	52063	58787	22703	34777	35804	77418	59452
Aminoadipic acid	-	-	-	-	-	-	-	-	-	-	-	-
Argininosuccinic acid	-	-	-	-	-	-	28858	26093	26469	-	-	16471
Beta-Alanine	-	-	-	-	-	-	-	-	-	326778	298729	-
Betaine	7838222	7641372	7779132	21957112	32826932	41478952	10045224	7499725	9103739	12696412	22558274	26816526
Butyrylcarnitine	1403282	1668342	1745593	140945	243337	401903	2090290	1844790	2068265	92639	259665	306870
Carbamoyl phosphate	-	-	-	-	-	-	-	-	-	-	-	-
Carnosine	-	-	-	137402	83515	95633	-	-	-	69867	108315	78739
CDP	-	-	-	-	-	-	13749	17411	-	-	-	-
Choline	-	-	-	-	97349960	110752976	39968724	572580	424393	-	128679504	15066387
cis-Aconitic acid	152817	224788	146276	112570	-	153102	1095491	1049868	790343	-	159649	460602
Citric acid	-	216483	53871	53319	-	91598	2866260	2265293	205812	-	104886	501627
Citrulline	341349	375502	298051	752624	625086	678726	443263	332349	360876	573840	1110757	571474
Creatine	280278016	372881216	380261312	128704632	158693072	271911616	237451328	302649536	303910336	116641936	175368480	121951560
Creatinine	1754678	1421412	1760326	7134943	2118264	3068754	2613846	1914436	2383172	2923640	4746795	2616413
Cyclic AMP	14976	30899	13640	-	-	12443	14785	-	-	-	-	-
Cytidine	71714	138651	68967	186174	318332	414420	858562	402986	253212	173946	319064	344895
Cytidine monophosphate	-	24868	-	32201	73830	127452	47343	47459	53429	-	50997	84414
Cytidine triphosphate	-	-	-	-	-	-	-	-	-	-	-	-
Cytosine	-	-	-	-	-	-	-	-	-	-	-	-
D-2-Hydroxyglutaric acid	795627	998997	771711	607757	1153825	1378968	4490232	5307756	5599480	1013261	3296686	4605436
D-Glucose	631874	313017	373860	2246042	689771	1694100	1222137	567055	1292970	2714355	2905295	1430038
D-Glyceraldehyde 3-phosphate	17093	344640	137959	-	-	35496	784269	845654	39009	-	-	65059
Dihydrofolic acid	-	-	-	-	-	-	-	-	-	-	-	-
Dihydroxyacetone phosphate	-	43959	26754	-	-	28390	737723	581811	-	-	-	62199
D-Ribose 5-phosphate	74264	144685	88486	59789	89388	153066	257331	180885	106673	-	43252	194656
D-Sedoheptulose 7-phosphate	42977	97822	83588	-	-	64686	162371	150271	78526	-	-	86565
dTDP	-	-	-	-	-	-	-	-	-	-	-	-
FAD	-	12178	11554	-	12349	18722	11410	-	-	-	-	-
Folic acid	61739	56400	55753	83748	90033	199650	304684	113177	130922	69129	261486	423626
Fructose 1,6-bisphosphate	-	-	-	-	-	-	-	-	-	-	-	-
Fructose 6-phosphate	211642	248020	263922	233165	151473	798530	854551	839875	348444	-	144376	553902
Fumaric acid	351752	462956	413598	120490	173878	307675	2788542	2764236	2693962	105861	387928	994190
Glucose 6-phosphate	56979	124246	171990	54143	238351	113176	492516	496494	223862	-	140636	286276
Glutathione	454022	534240	1149510	-	-	-	4270637	26522858	861881	-	90964	-
Glycerol 3-phosphate	4483794	6206809	6347296	354108	692640	995257	4054906	4315289	3734571	-	462231	905584
Glycine	15163700	16855448	16686242	8507090	13708776	18991054	17247416	14269748	16577966	8816242	14898328	15746782
Guanidoacetic acid	92132256	103093304	99893472	27634582	55933884	80565200	98441288	85305016	99545256	24306964	47590936	50506288
Guanine	-	308475	-	-	138601	207958	8851084	-	-	-	196826	170581
Guanosine	209614	378658	204056	180260	378247	615583	395927	248654	198660	182479	546046	594871
Guanosine diphosphate	-	-	-	-	-	-	-	-	-	-	-	-
Guanosine monophosphate	-	38310	-	-	-	26589	-	-	-	-	-	24038
Guanosine triphosphate	-	-	-	-	-	-	-	-	-	-	-	-
Homocysteine	-	-	-	-	-	-	-	-	-	-	-	-
Hypotaurine	1190214	1699762	1634619	151997	398693	686461	1670356	1740619	1823376	121237	221796	247070
Hypoxanthine	4252699	4444437	4499863	1368489	3808579	7242992	9197617	7540654	5124569	512880	3927324	3863015
Inosine	1630174	1747165	1759688	488811	1408756	2772335	3733191	2971168	1985286	198281	1432448	1418430
Inosinic acid	-	22215	-	-	-	-	-	-	-	-	-	-
L-Acetylcarnitine	3685467	4298164	4237716	1258579	2929379	4273613	4204620	3174403	3826216	724675	1674697	2096978
L-Alanine	53013576	66890224	69137272	9620951	14830542	23128796	31899998	34595324	35443300	7285824	12175459	8036542
L-Arginine	-	33684648	-	39750628	-	51781740	56682900	32539852	37839184	43095156	55307960	68930560
L-Asparagine	4151112	3882609	4805518	1208813	3044970	2893212	-	-	-	-	-	-
L-Aspartic acid	4698386	5229554	5342695	2167952	3006138	4635444	15218922	14218617	15951043	3186673	9110588	10030000
L-Carnitine	6610110	6893648	7110006	4351368	8354844	15321950	9007999	6849848	8500165	4039988	9287232	10356434
L-Cystathionine	53610	194053	162102	-	-	-	118969	125702	83006	-	-	22366
L-Cysteine	-	-	-	-	-	-	-	-	-	-	-	-
L-Cystine	-	-	-	90749	42040	127072	-	-	-	258361	377720	817378
L-Glutamic acid	9411872	11283354	10968184	9689792	10829047	13134197	56496736	60894164	67915096	34193180	57598512	47924600
L-Glutamine	5385116	6038293	5906636	50072068	8281308	12055641	13671962	11544841	11071612	8372764	11019563	11473502
L-Histidine	43598928	44160492	44658432	32091490	35987172	55282984	89435192	56142124	65789580	43088140	83755336	87185312
L-Isoleucine	122976216	110308400	120700360	71495888	111820184	160702128	195030192	125190568	165774592	113752872	198770160	233978384
L-Kynurenine	2461734	2212893	2498136	877222	2109799	3675793	5622546	3419615	4641154	2359060	5086955	6411168
L-Lactic acid	32870632	30479248	36005512	7441272	6955268	11171552	93855488	51894292	68163192	10513494	17159988	19009282
L-Leucine	130266664	117303568	122334072	75384848	112143280	171864528	203006704	128592680	171249440	120935968	203182848	252420080
L-Lysine	15245039	16286602	11512247	17766012	11490066	27978834	35938788	18014222	20478206	17866918	29661070	44112044
L-Malic acid	5135600	7166162	6563284	2182823	2558814	5127050	38173212	39269320	34594772	1154273	5540368	16313300
L-Methionine	43324876	41609364	43901924	24536708	36848524	55181812	62952800	44970188	58335568	34010252	61471148	76212648
L-Phenylalanine	126585160	117274912	124047896	66401564	106164456	173570800	222640480	150274240	192308336	110660632	201805776	261712416
L-Proline	53750172	69479544	64007360	39576500	56619604	91591344	158068368	150679056	161887808	77392952	142958128	149085760
L-Serine	21240808	23300312	24112808	9913722	15093106	21745766	22461306	19985142	21808554	10343734	19303172	24138384
L-Threonine	14477016	17348656	18486894	5370885	17733876	20694296	35381520	19429282	20880828	8454703	15168020	25568048
L-Tryptophan	7456000	6534721	7534966	5564449	8117979	13414392	16306852	9715182	12509640	9073860	18262760	23313564
L-Tyrosine	56496100	54384364	59652676	31254682	45694440	73206608	104670896	68307920	87281608	57561952	95902048	116258696
L-Valine	90652808	84090888	86873336	56991876	82120496	124117736	151718096	104612688	132693848	88851680	150932192	178035328
N6-Acetyl-L-lysine	-	-	-	-	-	109188	-	-	-	-	-	-
N-Acetylglutamic acid	-	-	-	-	40245	36843	106877	95632	107418	37289	72040	76759
N-Acetylglutamine	-	-	-	-	-	-	-	-	-	-	-	-
N-Acetyl-L-alanine	280621	428520	395210	58414	795519	621104	911865	184846	834736	666280	2529028	2165574
N-Acetyl-L-methionine	99066	122708	115848	18637	47187	63636	143728	133493	144684	20158	43714	48058
N-Acetyl-L-phenylalanine	-	-	-	-	259031	278907	-	-	-	-	-	-
N-Acetylornithine	113428	112181	110017	258604	103240	164614	257227	147782	189746	114741	249287	320857
N-Acetylserine	2814505	3726018	3710239	421884	1026306	1403558	3120054	3200768	3567495	471252	928534	1013832
NAD	1515550	2174683	1905039	300906	364545	1048731	457032	511435	429030	-	374991	336904
NADH	144825	208087	170784	-	-	38709	11599	13417	44831	-	-	-
NADP	-	13216	-	-	-	-	15518	11805	-	-	-	-
NADPH	-	-	-	-	-	-	-	-	-	-	-	-
Niacinamide	83913392	71400720	92669416	83300528	165834192	175123456	256174976	223060992	203672512	74068904	211265664	252823680
Nicotinic acid	-	-	-	-	-	-	-	-	-	-	-	-
O-Phosphoethanolamine	-	-	-	74551	66864	242160	-	-	-	-	-	351717
Ornithine	2776734	3156078	2323027	3203676	1945521	4808218	6853920	4083339	3756571	2965654	4962243	7430484
Orotic acid	-	26835	-	-	-	-	89601	54749	56295	-	-	-
Orotidylic acid	-	-	-	-	-	15193	-	-	-	-	-	-
Oxidized glutathione	403016	217081	-	-	-	-	3984092	1522928	3951873	-	242599	711322
Oxoadipic acid	-	56041	-	-	-	-	-	-	-	-	-	-
Oxoglutaric acid	301862	456339	371954	180884	238906	303703	6198706	4693736	4270862	932872	2185006	2524212
Palmitic acid	10235076	12173226	27537780	33519324	33728960	21377810	41747636	32055270	20737492	5293155	26162030	19979222
Pantothenic acid	12783097	12706163	13387352	6115150	8410749	12723107	28264314	18210752	22052672	12519488	21747884	25379612
Phenol	-	-	-	-	2190109	2511168	-	-	-	-	-	-
Phosphocreatine	1217606	1656701	1653073	511258	824151	1735315	2042024	1944359	2019338	-	517708	1424283
Phosphoenolpyruvic acid	-	188449	124603	-	-	118130	840290	628399	192446	-	84369	126399
Phosphoribosyl pyrophosphate	-	-	-	-	-	-	-	-	-	-	-	-
Phosphorylcholine	1176475904	1299928192	1262987776	427093056	690023680	973493376	1411326720	1285212032	1415810048	-	604781632	914511360
Phosphoserine	-	15513	-	-	-	-	96345	56171	-	-	-	15337
Pipecolic acid	-	-	-	-	-	-	-	-	-	-	-	119865
Propionylcarnitine	258826	288140	319986	100891	143863	289878	785426	481086	553028	74850	171876	209326
Pyruvic acid	359590	536025	280244	208572	203467	149248	669128	227387	319851	398069	554383	775342
Ribose 1-phosphate	59091	109549	77560	40707	61031	106946	175116	147583	75720	-	25489	118738
Saccharopine	-	-	-	-	-	-	-	-	-	-	-	-
S-Adenosylhomocysteine	58632	67807	133738	-	-	21949	38794	33118	32157	-	-	-
S-Adenosylmethionine	1651344	2695079	2057337	402557	449155	1366478	985221	792603	468070	-	531883	1252942
Sarcosine	3197714	3949228	3941094	854744	1523954	2130235	4043406	4085608	4159710	1689944	1896893	1530099
Succinic acid	-	647202	-	-	931042	823190	3115668	2998269	4003606	1043063	1625075	1855276
Taurine	30955318	35872372	36702044	4450372	8593851	12933810	32744536	27991790	39822360	5074655	7706667	7344633
Thymidine	-	-	-	-	-	-	-	-	-	-	-	-
Uracil	-	-	-	43417	109622	185100	83700	57565	49074	40224	112464	142679
Ureidopropionic acid	1146882	1379422	1434561	312241	575684	859760	65793	60193	59298	-	58651	-
Ureidosuccinic acid	173013	512337	437079	-	-	55213	879725	915579	819055	-	27110	37984
Uric acid	-	-	-	-	-	-	-	-	-	-	-	-
Uridine	39475	54880	39940	214346	627214	963341	492422	284292	301860	251051	737415	879012
Uridine 5'-diphosphate	51864	79141	73371	146240	333280	582151	164815	166971	182988	45426	299424	485064
Uridine 5'-monophosphate	76470	134702	97174	218629	243911	646253	240055	360168	163586	126878	276941	395226
Uridine diphosphate glucose	129115	346776	253024	395611	955869	5031902	1733620	1900844	479692	100380	868857	3939373
Uridine diphosphate-N-acetylglucosamine	135745	137000	137223	100700	232244	330985	308463	324406	350399	87483	325211	366901
Uridine triphosphate	-	-	-	-	-	-	-	-	-	-	-	-
Valerylcarnitine	696556	815824	872879	56094	95224	144999	472565	699599	901118	30071	90633	120158
Xanthine	-	-	-	246131	63466	79384	52699	-	-	58449	97308	96674
Xanthosine	-	-	-	-	-	-	-	-	-	-	-	-
Xanthylic acid	-	-	12518	-	-	-	-	-	-	-	-	-
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name
1-Methylnicotinamide
2,3-Diphosphoglyceric acid
3-Hydroxybutyric acid
3-Phosphoglyceric acid
4,5-Dihydroorotic acid
4-Hydroxyproline
5'-Methylthioadenosine
5-Phosphoribosylamine
6-Phosphogluconic acid
Acetoacetic acid
Acetyl-CoA
Acetylcysteine
Adenine
Adenosine
Adenosine diphosphate ribose
Adenosine monophosphate
Adenosine triphosphate
Adenylsuccinic acid
ADP
Allantoin
Aminoadipic acid
Argininosuccinic acid
Beta-Alanine
Betaine
Butyrylcarnitine
Carbamoyl phosphate
Carnosine
CDP
Choline
cis-Aconitic acid
Citric acid
Citrulline
Creatine
Creatinine
Cyclic AMP
Cytidine
Cytidine monophosphate
Cytidine triphosphate
Cytosine
D-2-Hydroxyglutaric acid
D-Glucose
D-Glyceraldehyde 3-phosphate
Dihydrofolic acid
Dihydroxyacetone phosphate
D-Ribose 5-phosphate
D-Sedoheptulose 7-phosphate
dTDP
FAD
Folic acid
Fructose 1,6-bisphosphate
Fructose 6-phosphate
Fumaric acid
Glucose 6-phosphate
Glutathione
Glycerol 3-phosphate
Glycine
Guanidoacetic acid
Guanine
Guanosine
Guanosine diphosphate
Guanosine monophosphate
Guanosine triphosphate
Homocysteine
Hypotaurine
Hypoxanthine
Inosine
Inosinic acid
L-Acetylcarnitine
L-Alanine
L-Arginine
L-Asparagine
L-Aspartic acid
L-Carnitine
L-Cystathionine
L-Cysteine
L-Cystine
L-Glutamic acid
L-Glutamine
L-Histidine
L-Isoleucine
L-Kynurenine
L-Lactic acid
L-Leucine
L-Lysine
L-Malic acid
L-Methionine
L-Phenylalanine
L-Proline
L-Serine
L-Threonine
L-Tryptophan
L-Tyrosine
L-Valine
N6-Acetyl-L-lysine
N-Acetylglutamic acid
N-Acetylglutamine
N-Acetyl-L-alanine
N-Acetyl-L-methionine
N-Acetyl-L-phenylalanine
N-Acetylornithine
N-Acetylserine
NAD
NADH
NADP
NADPH
Niacinamide
Nicotinic acid
O-Phosphoethanolamine
Ornithine
Orotic acid
Orotidylic acid
Oxidized glutathione
Oxoadipic acid
Oxoglutaric acid
Palmitic acid
Pantothenic acid
Phenol
Phosphocreatine
Phosphoenolpyruvic acid
Phosphoribosyl pyrophosphate
Phosphorylcholine
Phosphoserine
Pipecolic acid
Propionylcarnitine
Pyruvic acid
Ribose 1-phosphate
Saccharopine
S-Adenosylhomocysteine
S-Adenosylmethionine
Sarcosine
Succinic acid
Taurine
Thymidine
Uracil
Ureidopropionic acid
Ureidosuccinic acid
Uric acid
Uridine
Uridine 5'-diphosphate
Uridine 5'-monophosphate
Uridine diphosphate glucose
Uridine diphosphate-N-acetylglucosamine
Uridine triphosphate
Valerylcarnitine
Xanthine
Xanthosine
Xanthylic acid
METABOLITES_END
#END