#METABOLOMICS WORKBENCH araskind_20170619_182751 DATATRACK_ID:1054 STUDY_ID:ST000750 ANALYSIS_ID:AN001177 PROJECT_ID:PR000540
VERSION             	1
CREATED_ON             	July 4, 2017, 1:27 pm
#PROJECT
PR:PROJECT_TITLE                 	Amniotic fluid metabolomics
PR:PROJECT_TYPE                  	MS analysis
PR:PROJECT_SUMMARY               	Pregnant rats were exposed to phthalate (DEHP) or control via diet and amniotic
PR:PROJECT_SUMMARY               	fluid was collected from amnions of treated and untreated rats
PR:INSTITUTE                     	University of Michigan
PR:DEPARTMENT                    	Environmental Health
PR:LABORATORY                    	Loch-Caruso Lab
PR:LAST_NAME                     	Loch-Caruso
PR:FIRST_NAME                    	Rita
PR:ADDRESS                       	Ann Arbor, MI
PR:EMAIL                         	rlc@umich.edu
PR:PHONE                         	734-936-1256
#STUDY
ST:STUDY_TITLE                   	Rat amniotic fluid metabolomics (part II)
ST:STUDY_TYPE                    	MS analysis
ST:STUDY_SUMMARY                 	Pregnant rats were treated for 5 days with 100mg/kg/day DEHP or vehicle control
ST:STUDY_SUMMARY                 	(corn oil) via a wafer which the rats consumed orally. After the fifth
ST:STUDY_SUMMARY                 	treatment, rats were euthanized and uterine horns were dissected. Amniotic fluid
ST:STUDY_SUMMARY                 	was collected from the gestational sac via syringe and collected into 1.5mL
ST:STUDY_SUMMARY                 	tubes. Tubes were then stored at -80 celsius.
ST:INSTITUTE                     	University of Michigan
ST:DEPARTMENT                    	Biomedical Research Core Facilities
ST:LABORATORY                    	Metabolomics core
ST:LAST_NAME                     	Kachman
ST:FIRST_NAME                    	Maureen
ST:ADDRESS                       	6300 Brehm Tower, 1000 Wall Street, Ann Arbor, MI 48105-5714
ST:EMAIL                         	mkachman@med.umich.edu
ST:PHONE                         	(734) 232-8175
ST:NUM_GROUPS                    	2
ST:TOTAL_SUBJECTS                	10
#SUBJECT
SU:SUBJECT_TYPE                  	Rat
SU:SUBJECT_SPECIES               	Rattus norvegicus
SU:TAXONOMY_ID                   	10114
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	SU0017636	S00027730	Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	SU0017637	S00027731	Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	SU0017638	S00027732	Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	SU0017639	S00027733	Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	SU0017640	S00027734	Treatment:Control	
SUBJECT_SAMPLE_FACTORS           	SU0017641	S00027735	Treatment:DEHP treated	
SUBJECT_SAMPLE_FACTORS           	SU0017642	S00027736	Treatment:DEHP treated	
SUBJECT_SAMPLE_FACTORS           	SU0017643	S00027737	Treatment:DEHP treated	
SUBJECT_SAMPLE_FACTORS           	SU0017644	S00027738	Treatment:DEHP treated	
SUBJECT_SAMPLE_FACTORS           	SU0017645	S00027739	Treatment:DEHP treated	
#COLLECTION
CO:COLLECTION_SUMMARY             	-
#TREATMENT
TR:TREATMENT_SUMMARY              	-
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY             	-
SP:SAMPLEPREP_PROTOCOL_FILENAME   	A003 - Untargeted Metabolomics.pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Agilent
CH:COLUMN_NAME                   	Waters Acquity HSS T3 (50 x 2.1mm, 1.8um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:ANALYSIS_PROTOCOL_FILE        	A003 - Untargeted Metabolomics.pdf
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Agilent 6530 QTOF
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	peak area
MS_METABOLITE_DATA_START
Samples	S00027730	S00027731	S00027732	S00027733	S00027734	S00027735	S00027736	S00027737	S00027738	S00027739
Factors	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:Control	Treatment:DEHP treated	Treatment:DEHP treated	Treatment:DEHP treated	Treatment:DEHP treated	Treatment:DEHP treated
1-METHYLXANTHINE (M+H)+	3526565	7048283	8729353	6563589	5595174	6038547	4833901	7391141	5584210	5879872
1-METHYLXANTHINE (M+NA)+	43250	97389	125057	98995	81448	86845	68334	105484	84162	81414
16:0 LYSO PC (M+H)+	1009360	4455503	7665929	3985577	1781518	3038755	1143622	4519588	2247174	2225377
16:0 LYSO PC (M+NA)+	1034605	2833725	3569347	2723459	1724359	2438446	1184276	2853452	2058662	2046421
16:0-18:0 PC (M+H)+	65323	219669	303933	219767	179211	254725	111705	187446	145648	176776
16:0-18:0 PC (M+NA)+		211406	420432	218811	146765	316457	81835	250604	143666	183364
18:0 LYSO-PE (M+H)+		141037	232695	135084	85554	156381	12051	136783	79633	120645
18:0 LYSO-PE (M+NA)+	7425	36178	61371	32457	22547	39188	11959	34910	20854	30155
2'-DEOXYINOSINE (M+NA)+										5678
2-AMINOETHYL DIHYDROGEN PHOSPHATE (M+H)+	14635	23905	33541	32372	22549	24162	15412	24832	16237	19972
2-AMINOETHYL DIHYDROGEN PHOSPHATE (M+NA)+	33723	44528	61801	59625	44044	49814	31602	44251	44319	41085
2-DEOXY-D-GLUCOSE (M+NA)+	39754	54920			46722	40466	30628	64404	39852	57402
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (M+H)+	3369			4489		2286			3409	10537
20:0 LYSO PC (M+H)+			11408							
24:0 SM (D18:1/24:0) (M+H)+	136603	234446	255159	223179	201702	203413	167558	230587	181318	221393
24:0 SM (D18:1/24:0) (M+NA)+	36723	84631	100438	90592	80418	114801	71038	116610	82560	113359
3-AMINOISOBUTYRIC ACID (M+H)+[-H2O]	22612				9566	6357		13448	4892	
3-HYDROXYBENZALDEHYDE (M+H)+[-H2O]	23110	11202	23972	11336	7733	7631	10551	9348		13487
3-METHOXYTYROSINE (M+H)+	39512	75713	73019	86382	57002	62874	48071	64671	61973	45375
3-METHYLXANTHINE (M+H)+	32600000	62300000	75600000	57900000	50100000	53700000	43800000	64700000	49800000	52800000
4-ACETAMIDOBUTANOIC ACID (M+NA)+		107046	135548	138735	96284	60022		131993	94578	109495
4-HYDROXY-L-PROLINE (M+H)+	184365	127586	436763	102437	225991	176652		108813		114744
4-PYRIDOXIC ACID (M+NA)+		21877	9245		12697	29190		17075		
4-QUINOLINECARBOXYLIC ACID #2 (M+H)+	7322	10234	16234	5149		5952		9322	10384	7517
5'-METHYLTHIOADENOSINE (M+H)+	103449	257942	363288	241119	129370	188536	97843	227117	103206	177695
5'-METHYLTHIOADENOSINE (M+NA)+	4465	12192	16619	11896	6804	10288	5359	10626	5033	7375
5-HYDROXYTRYPTOPHAN (M+H)+		41959	30979	41054	55287	49240	44288	24422	38091	44897
5-METHYLTETRAHYDROFOLIC ACID (M+H)+	4419	14026	19064	9895			5823	16593	11076	
5-OXOPROLINE (M+H)+	815491	493167	387169	446651	518042	534807	616447	420862	671850	532841
5-VALEROLACTONE (M+H)+		18175	14919						5008	
ACETYLCARNITINE (M+H)+	98802	176428	360876	188370	82580	151447	89585	234643	96990	60046
ADENOSINE (M+H)+	388450	264833	379998	556995	637870	737902	411442	290047	197021	598164
ADENOSINE 5'-MONOPHOSPHATE (M+H)+		37751	67091	41177	63846	88599	19497	37811		50015
ADIPIC ACID (M+H)+				7799	5048		3396		1673	
AHBA (M+H)+	146028	117104	110553	128106	124826	111426	110260	124684	113395	125142
ALPHA-TOCOPHEROL (M+H)+	35532	89793	144632	92998	56895	61870	57499	105543	78816	55052
ASPARAGINE (M+H)+			91707		68790	56752			14057	
AZELAIC ACID (M+H)+[-H2O]	29293	18326	15448	15548	9705	16763	24153	27797	26588	29821
AZELAIC ACID (M+NA)+	85484	51870	39138	38575	30235	40537	60578	78263	75186	76985
BILIVERDIN (M+H)+	17780	59547	50053	55204		5912	41746	44524	19391	13722
BILIVERDIN (M+NA)+		2743		3033			1817	2094		
BIOTIN (M+H)+	59799	118498	79941	85883	108051	36038	35929	65394	33042	48099
BIOTIN (M+H)+[-H2O]		5862		1350						
BIOTIN (M+NA)+	24694	52532	35681	35204	46624	15189	14384	26983	14032	21531
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+	30309	25356	31404	43265	24180	31507	31955	29161	19192	44902
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+	419718	473187	603277	795726	368513	473726	527243	506675	345966	772514
BIURET (M+H)+			34034	44357	15716	63621		11029	19771	
BUTYRYLCARNITINE (*) (M+H)+	155122	298133	298863	218481	173755	219693	135190	206307	168239	161447
CALCIDIOL (M+H)+[-H2O]			27680	1533			4205	9114	10754	
CARNITINE (M+H)+	107050	3511	6211	3260	4497	2828	2166	4837	4744	
CHOLESTEROL (M+H)+[-H2O]	249209	623037	862393	592191	472768	512858	335061	538008	447084	452066
CHOLESTEROL HYDROGEN SULFATE M+[-HSO4]				27331		23474	10445		42642	25044
CHOLIC ACID (M+NA)+		2514	4477	4748			4878		6156	
CHOLINE M+	5301	3684	7920	7265	12296	6798	3083	7387	6293	2825
CHOLINE PHOSPHATE (M+H)+	10699		8253	9771		9086	5190		7547	
CITRIC ACID (M+NA)+	363424	216444	361340	476337	285042	452503	306150	237829	376055	331702
CITRULLINE (M+H)+	9890	9014	28743	20773		20053	4877	26833	9774	7453
CORTICOSTERONE (M+H)+	97739	34293	44597	30168	18649	33626	18223	45735	18043	15417
CORTICOSTERONE (M+NA)+	96937	42041	47438	40279	27985	44232	24517	53838	25194	19951
CYSTATHIONINE (M+H)+	13645		8547	12236	11012			10683	13988	13043
CYSTATHIONINE (M+H)+[-H2O]					5195		6312	2209		8921
CYSTATHIONINE (M+NA)+				10742	13857	10901		8416		
CYSTEIC ACID (M+H)+	27645	43609	50550	34599	40523	35763	30413	41789	29766	33171
CYSTINE (M+NA)+								1785		
CYTIDINE (M+H)+	14244	73093	99442	59372		48824	15303	75614	26203	
CYTIDINE 5'-DIPHOSPHATE (M+H)+	2132	1875				1993		3906	2588	
CYTIDINE 5'-DIPHOSPHATE (M+NA)+					2567		2457		2050	
CYTIDINE 5'-DIPHOSPHOCHOLINE (M+H)+	1111	3080		3532	1739	2013	1273	2776		1906
D-GALACTOSAMINE (M+K)+							3132		2089	
D-GLUCOSAMINE (M+H)+	6889	9136	11366	11741	10847	14389	11693	16088	6856	16765
DECENOYLCARNITINE (*) (M+H)+		2256	2463		2652		1489	1575	1506	
DEOXYCYTIDINE (2M+H)+	26101	316186	819687	279974	56960	166382	21455	260446	56043	125598
DEOXYCYTIDINE (2M+NA)+	5632	97085	175929	82382	14205	48863		72163	15722	29247
DEOXYCYTIDINE (M+H)+	16147	96345	183187	92465	28901	70801	14293	97189	30358	59458
DEOXYCYTIDINE (M+NA)+	33929	163247	211812	140259	54333	109480	32820	136020	65463	72971
DEOXYURIDINE (M+NA)+	15226	107357	177690	80314	39511	51942	24230	114582	36458	76772
DESMOSTEROL (M+H)+[-H2O]		21932	30795	24410	25417	25571	17107	24383	22706	20684
DIPALMITOYL-GLYCEROL (M+H)+[-H2O]		4845	9258		6700	8786	4471	5787	4177	6439
DIPALMITOYL-GLYCEROL (M+NA)+	176018	202621	322263	265857	249496	423815	179982	304680	193241	295139
EICOSENOYLCARNITINE (*) (M+H)+			1738			1930				
EPIBRASSINOLIDE [ISTD] (M+H)+	2065340	2098032	2084725	2083597	1980759	2006177	1952338	1973845	1981908	1985625
EPIBRASSINOLIDE [ISTD] (M+NA)+	1354083	1366595	1372224	1395663	1337159	1345058	1318397	1324814	1330077	1301255
ESTRONE (M+H)+	6568	3193	7693	6957	8814	6431	5373	4511	4309	9640
ETHANOLAMINE (M+NA)+	117754	82494	72075	66860	86763	93302	100129	80793	98253	84584
FERULIC ACID (M+H)+		6033						3108		
FLUCYTOSINE (M+H)+	30073	38967	72808	34923	23508	47578	28730	37014	37624	20202
GAMMA-LINOLENIC ACID (M+NA)+	84547	77134	70718	89586	103317	99050	97248	78986	94124	105390
GLUCOSE (2M+NA)+			13264			10043		11608		
GLUCOSE (M+NA)+										562820
GLUTAMIC ACID (M+H)+	6444					5576	7222		5200	
GLUTAMINE (M+NA)+	16379	54373	46455		22573	29156	22011	22740	21118	38265
GLUTARYLCARNITINE (*) (M+H)+	34530	81295	121888	83920	38738	56075	46328	86455	54335	66895
GLUTATHIONE OXIDIZED (M+H)+					2043	5432				
GLYCEROL MYRISTATE (M+H)+[-H2O]				2696			6036	3250	5240	2956
GLYCEROL MYRISTATE (M+NA)+	48867	18743	14866	16755	25891	26767	32849		26527	19303
GLYCOCHENODEOXYCHOLIC ACID (M+H)+[-H2O]				2215						
GLYCOCHOLIC ACID (M+H)+		11337	8137	14833	3751	1170		6470	3272	8495
GLYCOCHOLIC ACID (M+H)+[-H2O]	1050	5899	4465	7463				2899	1538	4563
GLYCOCHOLIC ACID (M+NA)+	1294	6138	4630	8004				2482	1884	4681
GUANINE (M+H)+	248651	585146	744108	601703	343263	457770	325939	635414	406347	412553
HEXANOYLCARNITINE (*) M+	14728	17707	26045	15911	17864	19905	13342	18549	15527	15854
HIPPURIC ACID (M+NA)+	53467		54362						19207	
HOMOCYSTINE (M+H)+		1458						1852		
HOMOGENTISIC ACID (M+H)+	64829	54638	42477	44239	32336	71775	41968	73002	67610	60075
HYPOXANTHINE (M+H)+		182318			195869		76453		105213	489974
HYPOXANTHINE (M+NA)+		218863	74047	52633	185039	70256	133557	128493	53308	303949
INDOLE-3-ACETIC ACID (M+H)+	14000			13966						
INDOLE-3-ACETIC ACID (M+NA)+	3075	1770			1413		1447	2282		
INOSINE (M+H)+		19404	28325	20130	52344	41844	24953	27803	23989	69495
INOSINE (M+NA)+	13716	30250	49836	52875	89263	81015	42299	36059	23319	100466
ISO-BUTYRYLCARNITINE (*) (M+H)+	428962	722549	756005	677129	595024	465297	365360	601477	474007	357056
ISOLEUCINE (M+H)+	54000000	94800000	116000000	93100000	72400000	83400000	65900000	103000000	76500000	82100000
ISOLEUCINE (M+NA)+	437052	772759	910940	801327	664895	734032	584604	865711	660625	712465
ISOVALERYLCARNITINE (*) (M+H)+	96495	119979	165104	149612	110173	117228	70889	120365	89279	71011
KYNURENIC ACID (M+H)+	35206	25919	45295	64318	45195	23894	33060	17260	47822	74636
KYNURENIC ACID (M+NA)+										2071
KYNURENINE (M+H)+	571667	2108282	3839116	2061814	1366344	1653353	862305	1966641	1330185	1200237
KYNURENINE (M+NA)+	4712	49016	95938	52504	30004	38919	19529	50291	29681	25181
L-ARGININE (M+H)+	49101	60017	116336	80417	71188	81380	83121	109078	72443	58359
L-ARGININE (M+NA)+	39162	49057	61138	52055	41860	49670	49202	57420	48814	41833
L-HISTIDINE (M+H)+		50874	7369	14970		1900	2717	4367	3833	10333
L-HISTIDINE (M+NA)+		11922	17593	12868	9436		7404	13945	10093	9988
L-METHIONINE SULFOXIMINE (M+NA)+	599415	388291				598839				340812
L-TRYPTOPHAN-15N2 [ISTD] (M+H)+	6152021	5886596	5426518	5702396	5590467	5642902	5633193	5421284	5618265	5634321
LANOSTEROL (M+NA)+	12996	12100	17144	26730	24644	15536	20128	19695	12339	22173
LUMICHROME (M+NA)+		4833	7758	6068	8435	7128	6667	3235	2220	12490
LYSINE (M+H)+	716950	1073581	1285862	1144653	896207	1086961	817564	1092545	890302	887505
LYSINE (M+NA)+	181084	267668	338442	280717	200994	249602	191767	268407	192279	215487
METHIONINE (M+H)+	6009268	13000000	15500000	13000000	8255421	9898262	7814998	13300000	9538485	9510126
METHYL BETA-D-GALACTOSIDE (M+NA)+	66275	19679	43081	24526	36201	31247	35101	48930	36169	36604
METHYL JASMONATE (M+NA)+	32124	51804	27031	38650	24105	34290	24560	37586	24794	25664
N-ACETYL-ASPARTIC ACID (M+NA)+		4780		2998	5680	4884	5284		2327	7777
N-ACETYL-D-GLUCOSAMINE (M+NA)+		33035	51634			39869		72276	40348	55425
N-ACETYL-D-TRYPTOPHAN (M+H)+			4633					1683		
N-ACETYL-DL-METHIONINE (M+H)+		6164		9246						
N-ACETYL-DL-SERINE (M+H)+[-H2O]	1449975	867985	605459	711465	981479	967640	1141269	731147	989527	857073
N-ACETYL-L-LEUCINE (M+H)+	19031			22952		17359	12998			
N-ACETYL-L-LEUCINE (M+NA)+	29842	30533	52218	36957	20411	26443	17728	42586	27659	22410
N-ACETYL-L-PHENYLALANINE (M+H)+		26741	40685	22593				25746		
N-ACETYL-L-PHENYLALANINE (M+NA)+	21456	28563	41714	23841	17100	17444	14757	27901	16010	15467
N-ACETYLGALACTOSAMINE (M+H)+								4479		
N-ACETYLNEURAMINIC ACID (M+H)+		11381	25586	17025	15432	17108	10136	18069	16472	15589
N-CYCLOHEXYLFORMAMIDE (M+H)+	10735	9021	8992		7045	5388	10383	6084	7819	
N-CYCLOHEXYLFORMAMIDE (M+NA)+	6965	4597		2779	2947	4460		7284	4827	9170
NAD (M+H)+		2771	1726		4981	6136	1451	2305		3451
NICOTINAMIDE (M+H)+	586400	936682	1187114	1518696	1469345	863439	1528564	1348244	1221942	957561
NONANOIC ACID (M+NA)+	3299		5090		5194	6483	6375	4089		6647
NORADRENALINE (M+H)+[-H2O]	11891	10855			8384	11829		10744	10430	11141
OCTANOYLCARNITINE (*) (M+H)+	4888	4790	6726	4075	5026	5147	3520	5769	3925	3367
OLEAMIDE (M+H)+	540351	483559	500842	520635	569030	483981	530891	487013	529435	498237
OLEAMIDE (M+NA)+	987962	820656			1021739		1066181	835508	971663	
OLEIC ACID (M+H)+		19172	23647	21087	20235	17323	14551			
OLEIC ACID (M+NA)+	11062	257184	27522	280281	72082	41905	38637	252902		165458
OLEOYL-GLYCEROL (M+NA)+	325842	240141	273002	372691	357304	439069	432663	279157	283106	291500
OLEOYLCARNITINE (*) (M+H)+	10761	19717	31557	21833	21953	30749	19369	28033	19437	17647
ORNITHINE (M+H)+	59315	72049	73098	62976	57140	69304	52933	78645	59603	65897
PANTOTHENIC ACID (M+H)+	8755533	17300000	15300000	10000000	6465205	9578030	6974237	12100000	7593115	10700000
PANTOTHENIC ACID (M+NA)+	6677718	11300000	12400000	7517100	9405878	7365777	5454532	8483112	5786032	9167915
PHENYLALANINE (M+H)+	399977	69573	50203	1053820	700372	713830	514696	48777	41931	680222
PIPECOLIC ACID (M+H)+	356147	376580	321195	130371	220366	305353	268529	274616	148804	262726
PREGNENOLONE (M+NA)+	3349						2592			8595
PROCOLLAGEN 5-HYDROXY-L-LYSINE (M+H)+		3275		3450		3741		3137		3135
PROCOLLAGEN 5-HYDROXY-L-LYSINE (M+H)+[-H2O]						36212		32448		
PROPIONYLCARNITINE (*) (M+H)+	29889	46646	93905	58163	60645	48150	47945	33554	50904	31628
PROTOPORPHYRIN (M+H)+	83551	101665	259708	240926	138243	174023	93405	105623	186776	242337
PYRIDOXAL (M+H)+	46164			35326					25068	
QUINOLIN-2-OL (M+H)+	109571	153491	90453			117527	181423		144345	256949
QUINOLIN-2-OL (M+NA)+	78235	102605	60043	40445	62115	84615	129714	33013	106068	174079
RAFFINOSE (M+NA)+	6762	9661	12611	15107	29549	27912	36669	9092	10899	20705
RIBOFLAVIN (M+H)+	4842	22377	26253	12053	8132	8012	7616	23467	10433	17462
RIBOFLAVIN (M+NA)+		2904	3843					3544		1977
SELENOMETHIONINE (M+H)+	6347	10689	4956					7360	10828	6689
SPERMIDINE (M+H)+	153459	568552	783303	738353	1072993	1228310	631019	734336	574453	1248537
SPERMINE (M+H)+	33728	146777	105393	130380	69066	373004	66923	177825	91161	124550
SPHINGANINE (M+H)+								1339		
STACHYOSE (M+NA)+	2096	1085			8118	2302	3528		1574	4438
STEAROYLCARNITINE (*) (M+H)+	5723	13281	18485	12806	10952	17351	9755	13531	8391	8298
SUBERIC ACID (M+H)+[-H2O]		8891								
SUBERIC ACID (M+NA)+	11075			4822		2729	14571	5062	5464	8153
SUCROSE (M+NA)+	8529	6002	12346	13428		19230		13322		10714
TAUROCHENODEOXYCHOLIC ACID (M+NA)+			11481	18100	3889				2518	4197
THIAMIN M+		2157	15994	12311			10494		9687	
THREONINE (M+H)+[-H2O]	66842	135494	161520	145218	90398	101880	84143	142157	101562	112197
THYMIDINE (M+NA)+	13296	100886	226978	63982	26424	48415	14927	103096	30792	70281
TRYPTOPHAN (M+H)+	8768568	17400000	22900000	14500000	12800000	14100000	11500000	17400000	13300000	13400000
TRYPTOPHAN (M+NA)+	332607	557637	692834	515866	459644	505678	433397	578178	483219	459271
TYROSINE (M+H)+	11100000	23300000	28700000	22300000	13800000	18000000	13500000	23600000	16500000	15400000
TYROSINE (M+NA)+	314471	231010	240537	294104	430352	600748	249615	673264	265107	229766
UDP-N-ACETYL-D-GALACTOSAMINE (M+NA)+		1042				1232				
URIDINE (M+H)+		13668	10235	7791	12497	9925		8772		32202
URIDINE (M+NA)+	9816	49034	52921	38879	16863	38208	15127	51513	19700	34360
URIDINE-5-MONOPHOSPHATE (M+H)+	29701	18091	11002	17232	18845	20848	25126	13846	23555	15432
VALINE (M+H)+	5650182	10200000	11400000	10100000	6656541	8677541	6281276	12500000	8146268	9394453
VALINE (M+NA)+	94756	147881	162456	139673	126151	129981	105409	161177	117378	104487
XANTHOSINE (M+H)+	1108	2880		2024	1963	1903		1256		
ZEATIN [ISTD] (M+H)+	976061	952293	960329	927523	931988	891710	913146	944751	939510	933814
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	moverz_quant	ri	ri_type	pubchem_id	inchi_key	kegg_id	other_id	other_id_type
1-METHYLXANTHINE (M+H)+	166.0475	2.47		80220
1-METHYLXANTHINE (M+NA)+	166.0468	2.466		80220
16:0 LYSO PC (M+H)+	495.3335	22.257		460602
16:0 LYSO PC (M+NA)+	495.3338	22.255		460602
16:0-18:0 PC (M+H)+	761.5937	25.45		18631368
16:0-18:0 PC (M+NA)+	761.5982	25.45		18631368
18:0 LYSO-PE (M+H)+	481.3203	22.651		9547068
18:0 LYSO-PE (M+NA)+	481.3182	22.652		9547068
2'-DEOXYINOSINE (M+NA)+	252.0896	2.059		65058
2-AMINOETHYL DIHYDROGEN PHOSPHATE (M+H)+	141.0199	0.615		1015
2-AMINOETHYL DIHYDROGEN PHOSPHATE (M+NA)+	141.0183	0.613		1015
2-DEOXY-D-GLUCOSE (M+NA)+	164.066	0.752		439268
2-HYDROXY-4-(METHYLTHIO)BUTYRIC ACID (M+H)+	150.0376	3.268		11427
20:0 LYSO PC (M+H)+	551.3902	22.947		24779473
24:0 SM (D18:1/24:0) (M+H)+	814.6918	27.797		44260127
24:0 SM (D18:1/24:0) (M+NA)+	814.6937	27.8		44260127
3-AMINOISOBUTYRIC ACID (M+H)+[-H2O]	103.0629	1.786		64956
3-HYDROXYBENZALDEHYDE (M+H)+[-H2O]	122.0371	4.77		101
3-METHOXYTYROSINE (M+H)+	211.0842	1.975		9307
3-METHYLXANTHINE (M+H)+	166.0521	2.471		70639
4-ACETAMIDOBUTANOIC ACID (M+NA)+	145.0734	1.81		18189
4-HYDROXY-L-PROLINE (M+H)+	131.0595	0.673		440015
4-PYRIDOXIC ACID (M+NA)+	183.0563	1.844		6723
4-QUINOLINECARBOXYLIC ACID #2 (M+H)+	173.0469	4.937		10243
5'-METHYLTHIOADENOSINE (M+H)+	297.0904	4.466		439176
5'-METHYLTHIOADENOSINE (M+NA)+	297.0898	4.47		439176
5-HYDROXYTRYPTOPHAN (M+H)+	220.0822	1.761		439280
5-METHYLTETRAHYDROFOLIC ACID (M+H)+	459.1855	3.673		9825434
5-OXOPROLINE (M+H)+	129.0426	1.167		7405
5-VALEROLACTONE (M+H)+	100.0524	2.174		10953
ACETYLCARNITINE (M+H)+	203.113	0.902		18230
ADENOSINE (M+H)+	267.0962	1.756		60961
ADENOSINE 5'-MONOPHOSPHATE (M+H)+	347.0595	0.913		6083
ADIPIC ACID (M+H)+	146.0552	3.595		196
AHBA (M+H)+	153.0395	1.235		127115
ALPHA-TOCOPHEROL (M+H)+	430.3792	24.512		14985
ASPARAGINE (M+H)+	132.0547	0.652		6267
AZELAIC ACID (M+H)+[-H2O]	188.105	10.765		2266
AZELAIC ACID (M+NA)+	188.1058	10.763		2266
BILIVERDIN (M+H)+	582.2482	18.69		5280353
BILIVERDIN (M+NA)+	582.25	18.69		5280353
BIOTIN (M+H)+	244.0893	6.272		11966127
BIOTIN (M+H)+[-H2O]	244.0891	6.223		11966127
BIOTIN (M+NA)+	244.0906	6.268		11966127
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+	390.2766	23.078		8343
BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+	390.2783	23.078		8343
BIURET (M+H)+	103.0396	0.736		7913
BUTYRYLCARNITINE (*) (M+H)+	231.1472	2.894		213144
CALCIDIOL (M+H)+[-H2O]	400.3274	22.559		5283731
CARNITINE (M+H)+	161.1026	0.624		10917
CHOLESTEROL (M+H)+[-H2O]	386.3557	24.603		5997
CHOLESTEROL HYDROGEN SULFATE M+[-HSO4]	466.3118	23.864		65076
CHOLIC ACID (M+NA)+	408.2852	20.445		221493
CHOLINE M+	104.1062	0.6		305
CHOLINE PHOSPHATE (M+H)+	183.0642	0.612		1014
CITRIC ACID (M+NA)+	192.0263	1.005		311
CITRULLINE (M+H)+	175.0931	0.636		9750
CORTICOSTERONE (M+H)+	346.2129	15.457		5753
CORTICOSTERONE (M+NA)+	346.2156	15.459		5753
CYSTATHIONINE (M+H)+	222.0643	0.632		439258
CYSTATHIONINE (M+H)+[-H2O]	222.067	0.632		439258
CYSTATHIONINE (M+NA)+	222.0717	0.656		439258
CYSTEIC ACID (M+H)+	187.0168	0.641		72886
CYSTINE (M+NA)+	240.0197	0.727		6857538
CYTIDINE (M+H)+	243.0808	0.822		6175
CYTIDINE 5'-DIPHOSPHATE (M+H)+	403.0208	0.628		6132
CYTIDINE 5'-DIPHOSPHATE (M+NA)+	403.0229	0.781		6132
CYTIDINE 5'-DIPHOSPHOCHOLINE (M+H)+	488.1021	0.555		13804
D-GALACTOSAMINE (M+K)+	179.0787	0.662		3034366
D-GLUCOSAMINE (M+H)+	179.0806	0.67		439213
DECENOYLCARNITINE (*) (M+H)+	313.2247	13.985		57357170
DEOXYCYTIDINE (2M+H)+	227.0899	0.921		13711
DEOXYCYTIDINE (2M+NA)+	227.0886	0.921		13711
DEOXYCYTIDINE (M+H)+	227.0889	0.919		13711
DEOXYCYTIDINE (M+NA)+	227.0891	0.926		13711
DEOXYURIDINE (M+NA)+	228.075	1.575		13712
DESMOSTEROL (M+H)+[-H2O]	384.3397	24.16		439577
DIPALMITOYL-GLYCEROL (M+H)+[-H2O]	568.5041	26.293		644078
DIPALMITOYL-GLYCEROL (M+NA)+	568.5076	26.296		644078
EICOSENOYLCARNITINE (*) (M+H)+	453.3778	21.902		71464507
EPIBRASSINOLIDE [ISTD] (M+H)+	480.3462	19.89		115196
EPIBRASSINOLIDE [ISTD] (M+NA)+	480.3461	19.889		115196
ESTRONE (M+H)+	270.1597	16.355		5870
ETHANOLAMINE (M+NA)+	61.0539	0.827		700
FERULIC ACID (M+H)+	194.0564	7.907		445858
FLUCYTOSINE (M+H)+	129.0347	0.703		3366
GAMMA-LINOLENIC ACID (M+NA)+	278.2233	22.826		5280933
GLUCOSE (2M+NA)+	180.066	0.652		5793
GLUCOSE (M+NA)+	180.0624	0.688		5793
GLUTAMIC ACID (M+H)+	147.0507	0.617		33032
GLUTAMINE (M+NA)+	146.0675	0.604		5961
GLUTARYLCARNITINE (*) (M+H)+	275.1371	1.862		53481622
GLUTATHIONE OXIDIZED (M+H)+	612.1482	1.322		65359
GLYCEROL MYRISTATE (M+H)+[-H2O]	302.2423	22.063		79050
GLYCEROL MYRISTATE (M+NA)+	302.2456	22.148		79050
GLYCOCHENODEOXYCHOLIC ACID (M+H)+[-H2O]	449.3068	20.356		9548796
GLYCOCHOLIC ACID (M+H)+	465.3084	18.972		10140
GLYCOCHOLIC ACID (M+H)+[-H2O]	465.3108	18.971		10140
GLYCOCHOLIC ACID (M+NA)+	465.3086	18.971		10140
GUANINE (M+H)+	151.0467	0.956		764
HEXANOYLCARNITINE (*) M+	260.186	7.027		3246939
HIPPURIC ACID (M+NA)+	179.0588	4.777		464
HOMOCYSTINE (M+H)+	268.0537	0.758		10010
HOMOGENTISIC ACID (M+H)+	168.0396	2.065		780
HYPOXANTHINE (M+H)+	136.0386	1.052		790
HYPOXANTHINE (M+NA)+	136.0369	1.044		790
INDOLE-3-ACETIC ACID (M+H)+	175.0642	8.389		802
INDOLE-3-ACETIC ACID (M+NA)+	175.0646	8.392		802
INOSINE (M+H)+	268.0842	1.792		6021
INOSINE (M+NA)+	268.0814	1.813		6021
ISO-BUTYRYLCARNITINE (*) (M+H)+	231.1464	2.773		168379
ISOLEUCINE (M+H)+	131.0942	1.477		6306
ISOLEUCINE (M+NA)+	131.0939	1.481		6306
ISOVALERYLCARNITINE (*) (M+H)+	245.1629	4.558		169235
KYNURENIC ACID (M+H)+	189.0428	4.869		3845
KYNURENIC ACID (M+NA)+	189.0423	4.897		3845
KYNURENINE (M+H)+	208.085	2.161		161166
KYNURENINE (M+NA)+	208.0826	2.163		161166
L-ARGININE (M+H)+	174.1117	0.602		6322
L-ARGININE (M+NA)+	174.1107	0.589		6322
L-HISTIDINE (M+H)+	155.0674	0.61		6274
L-HISTIDINE (M+NA)+	155.0691	0.601		6274
L-METHIONINE SULFOXIMINE (M+NA)+	180.0602	0.633		89034
L-TRYPTOPHAN-15N2 [ISTD] (M+H)+	206.0847	3.574		16217285
LANOSTEROL (M+NA)+	426.3787	23.768		246983
LUMICHROME (M+NA)+	242.0822	10.937		5326566
LYSINE (M+H)+	146.1056	0.511		5962
LYSINE (M+NA)+	146.1053	0.529		5962
METHIONINE (M+H)+	149.0495	0.96		6137
METHYL BETA-D-GALACTOSIDE (M+NA)+	194.0769	0.877		94214
METHYL JASMONATE (M+NA)+	224.1413	15.978		5281929
N-ACETYL-ASPARTIC ACID (M+NA)+	175.0454	0.95		65065
N-ACETYL-D-GLUCOSAMINE (M+NA)+	221.087	0.685		446101
N-ACETYL-D-TRYPTOPHAN (M+H)+	246.1023	7.946		439917
N-ACETYL-DL-METHIONINE (M+H)+	191.0607	4.059		448580
N-ACETYL-DL-SERINE (M+H)+[-H2O]	147.0529	0.837		65249
N-ACETYL-L-LEUCINE (M+H)+	173.1049	7.153		75619
N-ACETYL-L-LEUCINE (M+NA)+	173.1065	7.15		75619
N-ACETYL-L-PHENYLALANINE (M+H)+	207.0905	7.701		74839
N-ACETYL-L-PHENYLALANINE (M+NA)+	207.0896	7.696		74839
N-ACETYLGALACTOSAMINE (M+H)+	221.0872	0.704		35717
N-ACETYLNEURAMINIC ACID (M+H)+	309.1019	0.71		444885
N-CYCLOHEXYLFORMAMIDE (M+H)+	127.0976	7.892		13017
N-CYCLOHEXYLFORMAMIDE (M+NA)+	127.0981	7.893		13017
NAD (M+H)+	663.105	0.97		5893
NICOTINAMIDE (M+H)+	122.0468	1.071		936
NONANOIC ACID (M+NA)+	158.1315	13.191		8158
NORADRENALINE (M+H)+[-H2O]	169.0729	0.578		951
OCTANOYLCARNITINE (*) (M+H)+	287.2112	11.726		123701
OLEAMIDE (M+H)+	281.2715	22.601		5283387
OLEAMIDE (M+NA)+	281.2697	22.599		5283387
OLEIC ACID (M+H)+	282.2564	22.508		445639
OLEIC ACID (M+NA)+	282.2554	22.518		445639
OLEOYL-GLYCEROL (M+NA)+	356.2927	22.691		5319879
OLEOYLCARNITINE (*) (M+H)+	425.3507	21.503		6441392
ORNITHINE (M+H)+	132.0897	0.512		6262
PANTOTHENIC ACID (M+H)+	219.1113	3.274		6613
PANTOTHENIC ACID (M+NA)+	219.1114	3.274		6613
PHENYLALANINE (M+H)+	165.078	2.509		6140
PIPECOLIC ACID (M+H)+	129.0766	0.851		849
PREGNENOLONE (M+NA)+	316.2387	20.138		8955
PROCOLLAGEN 5-HYDROXY-L-LYSINE (M+H)+	162.0994	0.512		83228
PROCOLLAGEN 5-HYDROXY-L-LYSINE (M+H)+[-H2O]	162.1023	0.675		83228
PROPIONYLCARNITINE (*) (M+H)+	217.1312	1.606		107738
PROTOPORPHYRIN (M+H)+	562.26	22.925		4971
PYRIDOXAL (M+H)+	167.0563	0.925		1050
QUINOLIN-2-OL (M+H)+	145.0531	7.731		6038
QUINOLIN-2-OL (M+NA)+	145.0527	7.733		6038
RAFFINOSE (M+NA)+	504.1591	0.664		439242
RIBOFLAVIN (M+H)+	376.1403	7.622		493570
RIBOFLAVIN (M+NA)+	376.1384	7.62		493570
SELENOMETHIONINE (M+H)+	196.9986	1.18		105024
SPERMIDINE (M+H)+	145.158	0.504		1102
SPERMINE (M+H)+	202.2157	0.495		1103
SPHINGANINE (M+H)+	301.2952	20.827		644260
STACHYOSE (M+NA)+	666.2156	0.669		439531
STEAROYLCARNITINE (*) (M+H)+	427.3625	21.82		52922056
SUBERIC ACID (M+H)+[-H2O]	174.0886	8.275		10457
SUBERIC ACID (M+NA)+	174.0899	8.254		10457
SUCROSE (M+NA)+	342.1111	0.668		5988
TAUROCHENODEOXYCHOLIC ACID (M+NA)+	499.2953	20.135		387316
THIAMIN M+	265.1143	0.647		1130
THREONINE (M+H)+[-H2O]	119.057	0.943		6288
THYMIDINE (M+NA)+	242.089	2.74		5789
TRYPTOPHAN (M+H)+	204.0876	3.572		6305
TRYPTOPHAN (M+NA)+	204.0877	3.57		6305
TYROSINE (M+H)+	181.0727	1.287		6057
TYROSINE (M+NA)+	181.0726	1.287		6057
UDP-N-ACETYL-D-GALACTOSAMINE (M+NA)+	607.077	0.989		23724461
URIDINE (M+H)+	244.0697	1.33		6029
URIDINE (M+NA)+	244.067	1.319		6029
URIDINE-5-MONOPHOSPHATE (M+H)+	324.0314	0.841		6030
VALINE (M+H)+	117.0779	0.863		6287
VALINE (M+NA)+	117.0768	0.855		6287
XANTHOSINE (M+H)+	284.0765	2.165		64959
ZEATIN [ISTD] (M+H)+	219.1126	3.862		449093
METABOLITES_END
#END