#METABOLOMICS WORKBENCH araskind_20170619_182751 DATATRACK_ID:1054 STUDY_ID:ST000750 ANALYSIS_ID:AN001176 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                      	NEGATIVE
#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
16:0 LYSO PC (M+CL)-	100903	323960	422907	322868	232013	280299	154389	356620	255117	281082
16:0-18:0 PC (M+CL)-	5078	22449	35228	26310	21337	31979	15394	30803	20315	23938
18:0 LYSO-PE (M-H)-	34654	130255	200371	127211	94902	154927	68394	143186	86998	130562
2'-DEOXYINOSINE (M-H)-			8444	3045	1004	3261				7812
2-DEOXY-D-GLUCOSE (M+CL)-	368473	485186	197052	474303	298715	451947	524230	159030	685607	118102
2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)-	280045	204346	485483	302484	191066	344770	216737	240855	223046	177686
2-HYDROXYBUTYRIC ACID (M-H)-	47168		42778	38017	26442	43124	23148	23946		
24:0 SM (D18:1/24:0) (M+CL)-	22163	36473	38106	46953	33293	42289	27758	44863	37270	45424
3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)-	93255	95880	118729	120015	189519	139086	164071	99392	68416	86036
3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)-	11545	22338	33801	26625	21483	11386		33355	13793	23029
3-METHOXYTYROSINE (M-H)-				11553			5233			
3-METHYL-2-OXOPENTANOIC ACID (M-H)-	1738117	1286719	1838524	1743515	1557782	1524677	1869190	1617640	1618461	1527796
3-UREIDOPROPIONIC ACID (M-H)-	27137	16496	33281	40711	33234	40698	25463	44190	30304	35531
4-METHYL-2-OXOPENTANOIC ACID (M-H)-	3752547	2700079	3688966	3714236	3470508	3337796	3651153	3371592	3430750	3045422
4-NITROPHENOL (M-H)-	5854									
4-PYRIDOXIC ACID (M-H)-	8087	5802	6445	7205	2381	3415			2015	3153
5'-METHYLTHIOADENOSINE (M+CL)-	40008	85369	120895	89180	53387	75071	41734	90672	46871	70321
5-AMINOPENTANOIC ACID (M-H)-	18436	49602	51248	41556	34363	29709	33566	37761	36085	42508
5-HYDROXYTRYPTOPHAN (M-H)-	16786			13993	19272	16854	15625		18574	15626
5-METHYLTETRAHYDROFOLIC ACID (M-H)-		5977	1819	6116				5807	4293	4056
5-OXOPROLINE (M-H)-	1045861	893908	711623	771611	817116	1066980	1192064	868855	1176560	923073
ADENOSINE (M+CL)-	147072	116558	152877	232178	273547	296349	195471	125386	102190	238129
ADENOSINE 5'-MONOPHOSPHATE (M-H)-	13950	31203	48295	20951	46078	66927		22484		41905
ADIPIC ACID (M-H)-	22348	19957		10907		24221		15741	12715	26681
ALLANTOIN (M-H)-	14502	57228	11171	18050	39428	43422	33902	14028	75289	46666
ARACHIDIC ACID (M-H)-	15701	20729	21926	17920	23197	26234	19418	23048	25802	34472
ARACHIDONIC ACID (M-H)-	428268	838329	1184464	973687	906214	1150905	854612	1035127	799390	1383011
ASPARAGINE (M-H)-		15081	11925		6772	7612	20102	10035		5718
AZELAIC ACID (M-H)-	75554	71936	63355	93706	54589	126717	57996	42171	57046	120643
BEHENIC ACID (M-H)-	3743	7110	8582	7957	7294	12543	5899	8973	6968	10300
BILIVERDIN (M-H)-		9317		8921			6079	6102		
BIOTIN (M+CL)-		16859	11307	11852	15280		4587	9519		
BIOTIN (M-H)-	66896	127458	95124	99413	125260	44303	42179	73789	41323	58992
CHOLIC ACID (M-H)-	3030	3451	7808	8019	6034	4469	8532	2072	10520	1777
CIS-11-EICOSENOIC ACID (M-H)-	18893	19689	24739	20736	17574	36172	22395	24797	22069	28088
CIS-ACONITIC ACID (M-H)-		6055	81795	8996	6230	5419		7088	8274	4050
CITRIC ACID (M-H)-	254266	746710	1642494	1092856	614256	1691901	767987	801425	1394080	693602
CITRULLINE (M-H)-							3009			
CORTICOSTERONE (M+CL)-	115114	46296	58180	38045	26464	45857	24909	67414	30209	22122
DECANOIC ACID (M-H)-				3673						
DEHYDROASCORBIC ACID (M+CL)-		13912		15058				19137		2637
DEHYDROASCORBIC ACID (M-H)-	84668	85803	244983	178766		111301	95111	93581	137166	80328
DEOXYADENOSINE (M+CL)-				6743	4911	9504		6247		
DEOXYCYTIDINE (M+CL)-	6416	47888	74632	39235	15939	29841	9022	39074	18346	23592
DEOXYURIDINE (M+CL)-	162177	685431	2297255	914859	448005	292519	273349	723183	214154	946959
DEOXYURIDINE (M-H)-		144804	226860	112216	58844	74621	39902	159744	63331	110123
DOCOSAHEXAENOIC ACID (M-H)-	1300280	2314102	3037476	2439559	2314443	2340150	1824014	2250332	2199531	2527647
DUMP (M-H)-	7603	17324	7080	8697	7088	4404	19727		4369	1441
EPIBRASSINOLIDE [ISTD] (M+CL)-	721078	733924	795088	773582	770943	750122	747497	764869	819850	803555
ERUCIC ACID (M-H)-	2765	7375	5797	12475	19701	9473	6208	6305	3967	5558
FUMARIC ACID (M-H)-		19102	21507		19934	20185	26581	25797	22202	26898
GALACTARIC ACID (M-H)-			21617		4341					
GERANYLGERANYL DIPHOSPHATE (M-H)-	1186	1169	1490	1519		1659	3165			
GLUCONIC ACID (M-H)-	10667	11073	16464	11674	20215	40312	30971	27266	106663	68758
GLUCOSE (M+CL)-	630223	281171	442829	1005287	1258294	2005834	2053350	604326	5618534	3561231
GLUTAMINE (M-H)-	26308	54578	73445	60294	50480	22482	21052	78141	41304	35776
GLUTARIC ACID (M-H)-	18230	17349	27077	19418	20699	17278		35740	23825	39368
GLUTATHIONE (OXIDIZED) (M-H)-			2827	1752	2723	8397	2579			4186
GLYCERIC ACID (M-H)-	31061	28844			32104		28804	33709	23593	34907
GLYCOCHOLIC ACID (M-H)-	3690	22423	17369	32096	8823	4007	5592	13669	6143	19027
GUANINE (M-H)-				3080				2440		
GUANOSINE (M-H)-										7728
HEPTADECANOIC ACID (M-H)-	75764	76014	75707	73163	72900	78652	73225	79346	78723	84007
HEXACOSANOIC ACID (M-H)-	3450	4900	3959	4250	4268	6475	3956	5790	3958	6017
HIPPURIC ACID (M-H)-	95896	43044	99043	58023		40698	43321	39986		53306
HOMOVANILLIC ACID (2M-H)-		4937		4035		4348			4678	3980
HYODEOXYCHOLIC ACID (M-H)-	896524	387366	78651	98270	357167	346951	873825	375689	921432	346496
HYPOXANTHINE (M-H)-	34749	86677	30103		55644	50304		27818	11298	37566
INOSINE (M-H)-	28129	46354	85327	88915	142440	128911	48741	63636	29247	119960
INOSINE 5'-DIPHOSPHATE (M-H)-	66330	47422	80641	100207	97906	91114	76695	46582	98846	93328
ISOCITRIC ACID (M-H)-	1813185	1703267	876271	2139335	2316626	1560293	1793833	798828	2441201	2299329
ISOLEUCINE (M-H)-	473645	722504	1572641	1289216	895592	2138292	1457062	1764954	1136628	1128895
KYNURENIC ACID (M-H)-	13388	8690	18512	27947	18138		12693	7091	21064	30638
KYNURENINE (M-H)-	28979	100653	180599	105791	74066	85838	47652	100975	72518	66454
L-ARGININE (M-H)-	9989	18728	25824	15309	13882	13036	8360	16788	15099	11443
L-HISTIDINE (M-H)-	29575	62756	86151	56276	37755	44940	34975	71404	50535	45700
L-TRYPTOPHAN-15N2 [ISTD] (M-H)-	640877	617263	623314	642983	631666	633737	641117	625674	672935	639600
L-[15N]ANTHRANILIC ACID [ISTD] (M-H)-	167202	163366	173389	176784	169781	163655	164624	171196	182048	178661
LAURIC ACID (M-H)-	18030	16304	19707	18641	18576	17927	19296	19517	20344	18253
LEUCINE (M-H)-	767486	689519	1747421	1177297	780988	2138121	1454964	3305467	962847	1070101
LIGNOCERIC ACID (M-H)-	13072	29695	28162	31035	29598	31467	26075	39321	32018	39170
LINOLEIC ACID (M-H)-	216826	224349	314466	358998	357429	380835	278664	265806	208845	329058
LYSINE (M-H)-	99436	137613	187700	161283	116815	138263	102373	149453	125157	133518
MALEIC ACID (M-H)-	20677	51524	28021	37734	38144	53877	71486	73091	52778	33936
MALIC ACID (M-H)-	59350	86113	151592	105717	183760	105270	86385	135464	96921	293178
MANDELIC ACID (M-H)-	8488	7228	11209				7634			
METHIONINE (M-H)-		86467	125444	131512	81178	100820	96010	114080	111945	80805
METHYL BETA-D-GALACTOSIDE (M+CL)-	20741	29305	35587	19669	32128	28269	25169	38793	29728	17211
MEVALONIC ACID (M-H)-	65882	67848	51760	57949	51792	67068	58618	57793	56029	57391
MYRISTIC ACID (M-H)-	283094	293431	325330	303281	311673	316224	312104	325311	319776	335669
MYRISTOLEIC ACID (M-H)-						4433				
N-ACETYL-D-GLUCOSAMINE (M+CL)-	301896	590814	85697	389283	420063	501678	390789	202148	706215	302422
N-ACETYL-L-ALANINE (M-H)-	55194						1850		21366	6856
N-ACETYL-L-LEUCINE (M-H)-	33992	36470	59774	44433	25112	31444	23133	53209	33587	29046
N-ACETYL-L-PHENYLALANINE (M-H)-	38107	50031	73726	45145	32592	34796	27017	53088	30179	26709
N-ACETYLGLYCINE (M-H)-	10747	14101			10363	14191		13954	13667	10876
N-ACETYLNEURAMINIC ACID (M-H)-	4003	28097		14404	11116	19131	18333	11105	25765	14889
NERVONIC ACID (M-H)-	2322	7228	10409	8877	7448	14101	4209	9038	4981	9080
O-PHOSPHO-SERINE (2M-H)+	2955	2113		3710	3981	3524		2035	3007	4756
O-SUCCINYL-L-HOMOSERINE (M-H)-	53616	44405	41663	44903	46402	49988	45057	48144	49151	48165
OLEIC ACID (M-H)-	604025	670824	851628	816425	781096	953707	764585	789812	683020	941323
ORNITHINE (M-H)-	8359	10149	10774	10167	8280		7477	13120	8937	12266
OROTIC ACID (M-H)-	18738	44113	90955	63963	39368	53666	39595	88463	51721	121469
OXALIC ACID (M-H)-	6399					30472		12024		27246
OXALOACETIC ACID (M-H)-[-H2O]	743645	799366	800428	823567	801224	781567	752800	754795	716649	754699
PALMITIC ACID (M-H)-	1210946	1247536	1275239	1230611	1324033	1258971	1406419	1392886	1484512	1555078
PALMITOLEIC ACID (M-H)-	90257	110659	146386	136861	136981	215050	113682	135986	97841	152872
PANTOTHENIC ACID (M+CL)-	793307	1365379	1411302	1021042	1376966	957471	660882	1082972	774806	1034868
PANTOTHENIC ACID (M-H)-	5751950	11400000	13600000	12300000	16700000	12300000	9916853	7953570	10900000	9635160
PHENYLALANINE (M-H)-	2180849	5970332	8660140	5821920	4677793	5031579	3701189	7303343	4963888	5167197
PHYTANIC ACID (M-H)-	11950	14681	15221	12872	13343	14993	16369	14419	17557	15912
PINITOL (M+CL)-	33203	43647		24191	14963	33036	33977	22111	40749	21803
PROTOPORPHYRIN (M-H)-			2281	2381	2054	1982			2982	2106
PTERIN (M-H)-			6919			8291				
PYRUVIC ACID (M-H)-	107982	88638		12319	53018	43779	78366	39519	51698	47560
RAFFINOSE (M+CL)-	8046	8527	8893	18170	19026	32297	50566	5401	13916	9375
RIBOFLAVIN (M+CL)-		4343	4981					4156		4409
RIBOFLAVIN (M-H)-		4155	5040	2209		1660		4519	2515	5103
RIBOSE (M+CL)-	26550	24994		13322	20063	23182	21224	8517	27608	14859
S-ADENOSYL-L-HOMOCYSTEINE (M-H)-	9701					4521	10492		3117	
SALICYLATE #2 (M-H)-	190463	156338	212236	204253	197029	150495	235767	225772	212251	204200
SEBACIC ACID (M-H)-		6533				8351	5371	5214		8961
SERINE (M-H)-	4598	11213	16182	8495	6002	5931	3529	11472	8442	5494
STACHYOSE (M+CL)-	2524	1451	1627	3038	9167	3635	4552	1179	1980	3036
STEARIC ACID (M-H)-	1328307	1361588	1414871	1298847	1291845	1384608	1491442	1510806	1635487	1679074
SUBERIC ACID (M-H)-	24569	25489	17132	23881	13667	39481	18221	16192	18847	37828
SUCCINIC ACID (M-H)-	191336	373303	468991	307654	291770	394030	296519	521903	356982	513760
SUCROSE (M+CL)-	40663	45822	10558	44848	61352	78206	97193	20523	56610	28760
TAURINE (M-H)-	13940	19990	27377	22943	19550	15947	12786	13934	17515	15437
THYMIDINE (M+CL)-	54340	454443	894264	332096	133398	262003	87763	511347	203767	363754
THYMIDINE (M-H)-	9962	72980	134117	44534	22586	39725	11631	71081	27294	53414
TRANS-ACONITIC ACID (M-H)-	50685	41006	223255	82267	51533	35283		30847	88662	38655
TRICARBALLYLIC ACID (M-H)-[-H2O]			11556					14852		13930
TRICOSANOIC ACID (M-H)-		3192	3626	3464	3231	4566	2589	3968	3094	4412
TRIDECANOIC ACID (M-H)-	3227		3288	3740		4014	3590	9070	9304	9561
TRYPTOPHAN (M-H)-	1842890	3243252	4698464	2945901	2623377	2863857	2429416	3588680	2937065	2778358
TYROSINE (M-H)-	808717	1910175	2434198	1721660	1295824	1604464	1330886	2038366	1640581	1390882
URIC ACID (M-H)-	42488	85652	27861	40266	56324	57495	31554	134545	44763	54026
URIDINE (M+CL)-	379997	2564724	3253967	1739212	1071755	1970482	676096	2862815	1121093	2327155
URIDINE (M-H)-	72705	280717	321272	226008	166353	260235	79640	236656	151907	187914
VALINE (M-H)-	10103	32809	72631	35836	33082	47166	37395	44515	25503	39253
XANTHINE (M-H)-	92579	167228	277101	216030	204490	187360	123497	238390	164407	284915
XANTHOSINE (M-H)-		4445	7539					4825		
ZEATIN [ISTD] (M+CL)-	409196	411419	431048	439349	428365	424573	428413	418433	428341	451312
ZEATIN [ISTD] (M-H)-		249001	259299	255911	253241	61273	271048	268627	263177	264661
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
16:0 LYSO PC (M+CL)-	495.3329	22.254		460602
16:0-18:0 PC (M+CL)-	761.5939	25.454		18631368
18:0 LYSO-PE (M-H)-	481.3173	22.651		9547068
2'-DEOXYINOSINE (M-H)-	252.0833	2.058		65058
2-DEOXY-D-GLUCOSE (M+CL)-	164.0692	0.662		439268
2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)-	118.0629	3.496		853180
2-HYDROXYBUTYRIC ACID (M-H)-	104.0475	1.748		11266
24:0 SM (D18:1/24:0) (M+CL)-	814.6969	27.806		44260127
3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)-	182.0574	3.807		440177
3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)-	162.051	1.603		1662
3-METHOXYTYROSINE (M-H)-	211.0833	1.972		9307
3-METHYL-2-OXOPENTANOIC ACID (M-H)-	130.0631	4.301		440877
3-UREIDOPROPIONIC ACID (M-H)-	132.0512	0.867		111
4-METHYL-2-OXOPENTANOIC ACID (M-H)-	130.0631	4.704		70
4-NITROPHENOL (M-H)-	139.0268	6.988		980
4-PYRIDOXIC ACID (M-H)-	183.0517	1.848		6723
5'-METHYLTHIOADENOSINE (M+CL)-	297.089	4.471		439176
5-AMINOPENTANOIC ACID (M-H)-	117.0781	0.714		138
5-HYDROXYTRYPTOPHAN (M-H)-	220.0848	1.753		439280
5-METHYLTETRAHYDROFOLIC ACID (M-H)-	459.1853	3.666		9825434
5-OXOPROLINE (M-H)-	129.0424	1.171		7405
ADENOSINE (M+CL)-	267.0949	1.754		60961
ADENOSINE 5'-MONOPHOSPHATE (M-H)-	347.06	0.905		6083
ADIPIC ACID (M-H)-	146.0596	3.555		196
ALLANTOIN (M-H)-	158.0435	0.639		439714
ARACHIDIC ACID (M-H)-	312.3021	23.594		10467
ARACHIDONIC ACID (M-H)-	304.2408	22.693		444899
ASPARAGINE (M-H)-	132.0543	0.619		6267
AZELAIC ACID (M-H)-	188.1044	10.769		2266
BEHENIC ACID (M-H)-	340.3339	24.112		8215
BILIVERDIN (M-H)-	582.2537	18.689		5280353
BIOTIN (M+CL)-	244.0888	6.272		11966127
BIOTIN (M-H)-	244.0878	6.27		11966127
CHOLIC ACID (M-H)-	408.2866	20.449		221493
CIS-11-EICOSENOIC ACID (M-H)-	310.2869	23.253		5282768
CIS-ACONITIC ACID (M-H)-	174.0166	1.449		643757
CITRIC ACID (M-H)-	192.0269	1.008		311
CITRULLINE (M-H)-	175.0981	0.627		9750
CORTICOSTERONE (M+CL)-	346.2142	15.464		5753
DECANOIC ACID (M-H)-	172.1457	19.894		2969
DEHYDROASCORBIC ACID (M+CL)-	174.0178	0.658		440667
DEHYDROASCORBIC ACID (M-H)-	174.016	0.832		440667
DEOXYADENOSINE (M+CL)-	251.1006	1.774		13730
DEOXYCYTIDINE (M+CL)-	227.0886	0.92		13711
DEOXYURIDINE (M+CL)-	228.0751	1.592		13712
DEOXYURIDINE (M-H)-	228.0739	1.562		13712
DOCOSAHEXAENOIC ACID (M-H)-	328.2407	22.673		445580
DUMP (M-H)-	308.0428	0.978		65063
EPIBRASSINOLIDE [ISTD] (M+CL)-	480.3457	19.891		115196
ERUCIC ACID (M-H)-	338.3182	23.663		5281116
FUMARIC ACID (M-H)-	116.0108	1.221		444972
GALACTARIC ACID (M-H)-	210.0395	0.637		3037582
GERANYLGERANYL DIPHOSPHATE (M-H)-	450.1908	23.225		447277
GLUCONIC ACID (M-H)-	196.057	0.655		10690
GLUCOSE (M+CL)-	180.064	0.626		5793
GLUTAMINE (M-H)-	146.0686	0.596		5961
GLUTARIC ACID (M-H)-	132.0423	2.041		743
GLUTATHIONE (OXIDIZED) (M-H)-	612.152	1.35		65359
GLYCERIC ACID (M-H)-	106.0265	0.798		439194
GLYCOCHOLIC ACID (M-H)-	465.3087	18.975		10140
GUANINE (M-H)-	151.0489	0.766		764
GUANOSINE (M-H)-	283.0914	1.806		6802
HEPTADECANOIC ACID (M-H)-	270.2556	22.998		10465
HEXACOSANOIC ACID (M-H)-	396.3968	25.771		10469
HIPPURIC ACID (M-H)-	179.0579	4.792		464
HOMOVANILLIC ACID (2M-H)-	182.0586	5.728		1738
HYODEOXYCHOLIC ACID (M-H)-	392.2955	22.874		5283820
HYPOXANTHINE (M-H)-	136.0369	1.037		790
INOSINE (M-H)-	268.0806	1.802		6021
INOSINE 5'-DIPHOSPHATE (M-H)-	428.0169	0.71		6831
ISOCITRIC ACID (M-H)-	192.0267	0.707		5318532
ISOLEUCINE (M-H)-	131.0943	1.465		6306
KYNURENIC ACID (M-H)-	189.0411	4.874		3845
KYNURENINE (M-H)-	208.0825	2.16		161166
L-ARGININE (M-H)-	174.1108	0.596		6322
L-HISTIDINE (M-H)-	155.0689	0.582		6274
L-TRYPTOPHAN-15N2 [ISTD] (M-H)-	206.0841	3.573		16217285
L-[15N]ANTHRANILIC ACID [ISTD] (M-H)-	138.0445	5.292		227
LAURIC ACID (M-H)-	200.1773	21.764		3893
LEUCINE (M-H)-	131.0945	1.523		6106
LIGNOCERIC ACID (M-H)-	368.3655	24.813		11197
LINOLEIC ACID (M-H)-	280.2405	22.709		5280450
LYSINE (M-H)-	146.1045	0.562		5962
MALEIC ACID (M-H)-	116.0115	0.946		444266
MALIC ACID (M-H)-	134.0212	0.78		222656
MANDELIC ACID (M-H)-	152.0469	5.634		11914
METHIONINE (M-H)-	149.0502	0.921		6137
METHYL BETA-D-GALACTOSIDE (M+CL)-	194.0781	0.862		94214
MEVALONIC ACID (M-H)-	148.0724	1.567		439230
MYRISTIC ACID (M-H)-	228.2088	22.442		11005
MYRISTOLEIC ACID (M-H)-	226.1932	22.085		5281119
N-ACETYL-D-GLUCOSAMINE (M+CL)-	221.0912	0.65		446101
N-ACETYL-L-ALANINE (M-H)-	131.0575	1.456		88064
N-ACETYL-L-LEUCINE (M-H)-	173.1047	7.156		75619
N-ACETYL-L-PHENYLALANINE (M-H)-	207.0884	7.698		74839
N-ACETYLGLYCINE (M-H)-	117.0416	0.892		1097
N-ACETYLNEURAMINIC ACID (M-H)-	309.1051	0.663		444885
NERVONIC ACID (M-H)-	366.3493	24.188		5281120
O-PHOSPHO-SERINE (2M-H)+	185.0107	0.718		68841
O-SUCCINYL-L-HOMOSERINE (M-H)-	219.0733	0.836		439406
OLEIC ACID (M-H)-	282.2565	22.91		445639
ORNITHINE (M-H)-	132.0888	0.564		6262
OROTIC ACID (M-H)-	156.0161	0.834		967
OXALIC ACID (M-H)-	89.9962	0.603		971
OXALOACETIC ACID (M-H)-[-H2O]	132.0035	0.541		970
PALMITIC ACID (M-H)-	256.2406	22.833		985
PALMITOLEIC ACID (M-H)-	254.2245	22.568		445638
PANTOTHENIC ACID (M+CL)-	219.1105	3.276		6613
PANTOTHENIC ACID (M-H)-	219.1108	3.274		6613
PHENYLALANINE (M-H)-	165.0789	2.47		6140
PHYTANIC ACID (M-H)-	312.3012	23.26		10380830
PINITOL (M+CL)-	194.0817	0.658		164619
PROTOPORPHYRIN (M-H)-	562.2571	22.926		4971
PTERIN (M-H)-	163.0481	1.519		73000
PYRUVIC ACID (M-H)-	88.0164	0.691		1060
RAFFINOSE (M+CL)-	504.1698	0.655		439242
RIBOFLAVIN (M+CL)-	376.1379	7.62		493570
RIBOFLAVIN (M-H)-	376.1369	7.622		493570
RIBOSE (M+CL)-	150.0531	0.644		5779
S-ADENOSYL-L-HOMOCYSTEINE (M-H)-	384.1159	1.474		439155
SALICYLATE #2 (M-H)-	138.0315	8.188		338
SEBACIC ACID (M-H)-	202.1201	13.008		5192
SERINE (M-H)-	105.0428	0.597		617
STACHYOSE (M+CL)-	666.218	0.661		439531
STEARIC ACID (M-H)-	284.272	23.185		5281
SUBERIC ACID (M-H)-	174.0887	8.27		10457
SUCCINIC ACID (M-H)-	118.0264	1.298		1110
SUCROSE (M+CL)-	342.1177	0.651		5988
TAURINE (M-H)-	125.0146	0.586		1123
THYMIDINE (M+CL)-	242.0901	2.743		5789
THYMIDINE (M-H)-	242.09	2.739		5789
TRANS-ACONITIC ACID (M-H)-	174.0162	1.121		444212
TRICARBALLYLIC ACID (M-H)-[-H2O]	176.0294	1.366		14925
TRICOSANOIC ACID (M-H)-	354.3494	24.429		17085
TRIDECANOIC ACID (M-H)-	214.1926	22.152		12530
TRYPTOPHAN (M-H)-	204.0873	3.573		6305
TYROSINE (M-H)-	181.0734	1.286		6057
URIC ACID (M-H)-	168.0279	0.986		1175
URIDINE (M+CL)-	244.0696	1.315		6029
URIDINE (M-H)-	244.0695	1.351		6029
VALINE (M-H)-	117.0783	0.871		6287
XANTHINE (M-H)-	152.0329	1.245		1188
XANTHOSINE (M-H)-	284.0773	2.272		64959
ZEATIN [ISTD] (M+CL)-	219.1118	3.863		449093
ZEATIN [ISTD] (M-H)-	219.1118	3.86		449093
METABOLITES_END
#END