#METABOLOMICS WORKBENCH araskind_20170619_182432 DATATRACK_ID:1052 STUDY_ID:ST000748 ANALYSIS_ID:AN001172 PROJECT_ID:PR000539
VERSION             	1
CREATED_ON             	July 3, 2017, 2:43 pm
#PROJECT
PR:PROJECT_TITLE                 	Placental cells (BeWo cell line) exposure to phthalate esters
PR:PROJECT_TYPE                  	MS analysis
PR:PROJECT_SUMMARY               	Placental cells (BeWo cell line) were exposed to phthalate esters or vehicle
PR:PROJECT_SUMMARY               	control, metabolomics changes will investigated 24 hours post exposure
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                   	Placental cells (BeWo) phthalate exposure metabolomics
ST:STUDY_TYPE                    	MS analysis
ST:STUDY_SUMMARY                 	BeWo cells were plated in 100mm x 20mm cell culture plates and allowed to attach
ST:STUDY_SUMMARY                 	and acclimate for 24 hours. Cell culture media was then replaced with media
ST:STUDY_SUMMARY                 	containing mono(2-ethylhexyl)phthalate (MEHP) at either 90 or 180 micromolar
ST:STUDY_SUMMARY                 	concentrations or vehicle control (DMSO, 0.05% by volume). Cells were exposed
ST:STUDY_SUMMARY                 	for 24 hours followed by collection of cell media which was flash frozen in
ST:STUDY_SUMMARY                 	liquid nitrogen and then placed on dry ice. Cells were washed with sodium
ST:STUDY_SUMMARY                 	acetate and then immediately flash frozen by addition of ~8mL of liquid nitrogen
ST:STUDY_SUMMARY                 	to tissue culture plate. All samples were stored at -80 degrees C.
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                    	5
ST:TOTAL_SUBJECTS                	3
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	SU0014783	S00022575	MEHP concentration:- | Sample type:Culture Media	
SUBJECT_SAMPLE_FACTORS           	SU0014784	S00022576	MEHP concentration:- | Sample type:Culture Media	
SUBJECT_SAMPLE_FACTORS           	SU0014785	S00022577	MEHP concentration:- | Sample type:Culture Media	
SUBJECT_SAMPLE_FACTORS           	SU0014783	S00022578	MEHP concentration:90 | Sample type:Culture Media	
SUBJECT_SAMPLE_FACTORS           	SU0014784	S00022579	MEHP concentration:90 | Sample type:Culture Media	
SUBJECT_SAMPLE_FACTORS           	SU0014785	S00022580	MEHP concentration:90 | Sample type:Culture Media	
SUBJECT_SAMPLE_FACTORS           	SU0014783	S00022581	MEHP concentration:180 | Sample type:Culture Media	
SUBJECT_SAMPLE_FACTORS           	SU0014784	S00022582	MEHP concentration:180 | Sample type:Culture Media	
SUBJECT_SAMPLE_FACTORS           	SU0014785	S00022583	MEHP concentration:180 | Sample type:Culture Media	
SUBJECT_SAMPLE_FACTORS           	SU0014783	S00022584	MEHP concentration:- | Sample type:Cells	
SUBJECT_SAMPLE_FACTORS           	SU0014784	S00022585	MEHP concentration:- | Sample type:Cells	
SUBJECT_SAMPLE_FACTORS           	SU0014785	S00022586	MEHP concentration:- | Sample type:Cells	
SUBJECT_SAMPLE_FACTORS           	SU0014783	S00022587	MEHP concentration:90 | Sample type:Cells	
SUBJECT_SAMPLE_FACTORS           	SU0014784	S00022588	MEHP concentration:90 | Sample type:Cells	
SUBJECT_SAMPLE_FACTORS           	SU0014785	S00022589	MEHP concentration:90 | Sample type:Cells	
SUBJECT_SAMPLE_FACTORS           	SU0014783	S00022590	MEHP concentration:180 | Sample type:Cells	
SUBJECT_SAMPLE_FACTORS           	SU0014784	S00022591	MEHP concentration:180 | Sample type:Cells	
SUBJECT_SAMPLE_FACTORS           	SU0014785	S00022592	MEHP concentration:180 | Sample type:Cells	
#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	S00022575	S00022576	S00022577	S00022578	S00022579	S00022580	S00022581	S00022582	S00022583	S00022584	S00022585	S00022586	S00022587	S00022588	S00022589	S00022590	S00022591	S00022592
Factors	MEHP concentration:- | Sample type:Culture Media	MEHP concentration:- | Sample type:Culture Media	MEHP concentration:- | Sample type:Culture Media	MEHP concentration:90 | Sample type:Culture Media	MEHP concentration:90 | Sample type:Culture Media	MEHP concentration:90 | Sample type:Culture Media	MEHP concentration:180 | Sample type:Culture Media	MEHP concentration:180 | Sample type:Culture Media	MEHP concentration:180 | Sample type:Culture Media	MEHP concentration:- | Sample type:Cells	MEHP concentration:- | Sample type:Cells	MEHP concentration:- | Sample type:Cells	MEHP concentration:90 | Sample type:Cells	MEHP concentration:90 | Sample type:Cells	MEHP concentration:90 | Sample type:Cells	MEHP concentration:180 | Sample type:Cells	MEHP concentration:180 | Sample type:Cells	MEHP concentration:180 | Sample type:Cells
16:0 LYSO PC (M+CL)-	6485	4963	4488	5318	5930	4467	6786	5865	6074									
18:0 LYSO-PE (M-H)-	11056	7612	8579	7714	4625	6017	10110	8200	8036									
2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)-	135416	144654	147320	128068	154873	138594	133377	136822	144198	27240	37003	17342	25345	27109	24830	23710	13073	25299
2-HYDROXYBUTYRIC ACID (M-H)-	14553	14193	11578	12114	15951	14025	17204	16846	14812									
2-METHYLMALEIC ACID (M-H)-		142825		145920	126991			131831	119844	225400	270036	260214	218959	234774	239518	205536	239125	237951
3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)-	89897	98588	88308	107721	106212	103806	80269	104319	91318									
3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)-	559263	564653	50647	465352	641915	464127	739024	722824	624535	580388	615111	587460	719582	594692	633245	711070	777552	851040
3-HYDROXYBENZOIC ACID (M-H)-	16721	19050	17551	18365	18014	18549	18215	17694	16689									
4-HYDROXYBENZOIC ACID (M-H)-	10421	13195	11910	12450	14245	13200	10910	14004	12289	3273	5795	4514		3153	3861	3078	6870	6082
4-NITROPHENOL (M-H)-	34286	33889	30215	35532	30736	33964	35831	31620	30497	43454	45913	50987	49653	45033	42146	47787	46115	52981
4-PYRIDOXIC ACID (M-H)-	173491	199672	178580	183314	183821	180906	175168	168882	173660	45657	66238	44487	37990	44492	46511	35358	37354	43880
5'-METHYLTHIOADENOSINE (M+CL)-										112253	127650	120291	98550	110278	106783	98970	108975	117825
5-HYDROXYINDOLEACETIC ACID (M-H)-	27316	28777	23365	29491	30092	21460	27497	27386	27714									
5-OXOPROLINE (M-H)-										2484605	2840255	2366854	2553089	2242285	2404300	2265693	2580228	2707880
ACETOACETIC ACID (M-H)-	118222	169648	129482	96499	109000	134005	102232	104808	115965									
ADIPIC ACID (M-H)-	56923	65007	66626	63247		55236	56396	58056	56473	31548	34101	33148	56444				39820	35340
ALLANTOIN (M-H)-										10842	14187	12194	9234	4717	6736	10914	11397	7450
ARACHIDONIC ACID (M-H)-	346350	296151	282282	449241	333210	302111	535684	423405	433889									
AZELAIC ACID (M-H)-	78058	76783	76995	86689	73005	60213	78322	67642	77651	81325	100772	88811	179263	73130	84581	77867	147753	128309
BEHENIC ACID (M-H)-										12861	12225	15365	16038	15841	14639	13632	15880	13956
BENZOIC ACID #2 (M-H)-	13499	11993	9714	12200	10031	10307	12246	11685	15352	13359	15170	13217	15274	13245	13335	11288	12340	13989
BENZOIC ACID (M-H)-	24864	41082	31148	19163	31813	26052	14277	18176	22507	13395	16179	16015	16991	16379	14649	15469	15608	23451
BILIVERDIN (M-H)-										1673	2952	2561	1587	2105	2559	1504	1384	2713
BIOTIN (M-H)-	24858	30393	28586	23433	24740	26132	22480	24771	23505	19388	27839	29384	23885	31412	37562	22778	31647	34404
CITRAMALIC ACID (M-H)-										40552	17571		14086	16547	23847	12978	35230	20831
DEOXYURIDINE (M+CL)-										60788	83249	63547	56248	54319	59201	48404	52050	52793
DOCOSAHEXAENOIC ACID (M-H)-	1063170	1222965	1115698	978312	911383	872401	855980	798782	815674									
EPIBRASSINOLIDE [ISTD] (M+CL)-	99628	108764	95038	96267	93233	90153	86642	88543	86010	84910	94179	97066	95494	88924	91599	88910	86966	96789
ERUCIC ACID (M-H)-	79413	51545	46003	45891	50707	59770	56155	78980	53705	61102	82206	68893	98010	62938	53194	82436	64358	77218
ETHYLMALONIC ACID (M-H)-	33764	33763	36128	38882	33554	29172	33902	33452	32934									
FOLIC ACID (M-H)-	520278	618367	487154	500221	517557	488505	506163	483979	483315									
FUMARIC ACID (M-H)-										56584	134849	138324	119242	160381	75166	85352	127665	63046
GDPMANNOSE (M-H)-										14716	23845	22131	16920	25377	27840	9670	12259	28575
GLUCOSE (M+CL)-										4320087	5219840	4018434	3881959	3468254	3486020	4040388	3997584	3412311
GLUTAMINE (M-H)-	1922	2421	36088	26808	45344	3726	35904	39431	37349									
GLUTARIC ACID (M-H)-	60982	65476	62643	52603	44856	64042	68362	53732	43565									
GLUTATHIONE (OXIDIZED) (M-H)-										589064	649944	557902	610034	621096	576884	552799	637235	593589
GLYCOCHOLIC ACID (M-H)-	86248	94798	80428	77768	100861	98275	82160	82797	80990	16826	25439	19278	14691	15130	16819	14453	16873	17771
GLYCOLITHOCHOLIC ACID (M-H)-	21585	23923	21858	20341	21119	20715	20942	20444	21198									
HEPTADECANOIC ACID (M-H)-	52623	49271	50065	49498	51196	45451	52397	46332	52206	33415	33597	39900	25283	35432	36347	23250	37740	38194
HEXACOSANOIC ACID (M-H)-	5436	4709	3596	4054	4872	4031	5316	5034	4366	2567			2534		2504	2210	2055	1306
HIPPURIC ACID (M-H)-	2067569	2454246	2067381	2073706	2064255	2085768	1953639	1965903	1963112									
HOMOVANILLIC ACID (2M-H)-	9368	10834	9190	10147	10585	9072	6235	8946	8785	16797	19388	20704	23364	16249	15099	17075	13944	18963
HYODEOXYCHOLIC ACID (M-H)-										1303315	241431	1328195	1022280	1047593	1176211	836675	1028761	1621069
KYNURENIC ACID (M-H)-	23985	29271	24705	23067	24442	25080	24194	22950	23127									
L-ARGININE (M-H)-	8988	9088	9093	4827	10974	1120	9043	8773	9352	33790	36596	34805	29726	32613	38370	33687	33589	31391
L-HISTIDINE (M-H)-										51615	43326	56559	56193	50407	55846	58790	55702	57779
L-TRYPTOPHAN-15N2 [ISTD] (M-H)-	583247	604895	569837	595421	587778	543057	530536	541706	553801	1054157	1042262	1199083	1151469	1144077	1192217	1136641	1064387	1101216
L-[15N]ANTHRANILIC ACID [ISTD] (M-H)-	152518	144523	157596	183404	146561	155302	152195	125616	140087	251244	185583	257014	254398	257411	238549	186707	194268	219312
LAURIC ACID (M-H)-	17274	15737	14696	15227	13567	14018	14803	15170	15162	13418	15098	13491	14564	13017	13787	14381	15701	14868
LIGNOCERIC ACID (M-H)-	12288	8305	7257	8355	8535	7969	10173	10906	8588	7098	5335	5549	7478	6088	6383	6622	6394	5224
LINOLEIC ACID (M-H)-	259917	227839	226042	260890	225097	211750	275836	287169	270164									
LUMICHROME (M-H)-	3715	4055	3538	2816	4009	3832	3806	3899	2594									
LYSINE (M-H)-	7881	6836		7450	6358	6794	6906	6826	7549	11171	9760	10290	10706	12890	13544	13875	14175	21026
MALEIC ACID (M-H)-										251457	352291	388048	329297	341458	412958	289181	347412	170922
MALIC ACID (M-H)-										1866134	1724065	2094881	2128462	1929513	2316228	1409217	1537575	2950189
MANDELIC ACID (M-H)-	7846	14712	11287	12366	12607	12687	9042	10920	12343									
MANNITOL (M-H)-										61467	101234	118800	85634	126345	140722	85304	92444	75839
METHIONINE (M-H)-										66149	72507	61628	63469	24133	64695	61074	58609	63526
MYRISTIC ACID (M-H)-	103878	98468	92836	100562	97578	97677	103219	104325	102790	86173	97382	89147	92620	91303	84718	99743	91336	89399
N-ACETYL-ASPARTIC ACID (M-H)-										1613362	1506878	1482015	1997850	1135425	1602659	2235371	2870412	2031241
N-ACETYL-D-GLUCOSAMINE (M+CL)-										8669		10709	4753	10139	12816	7735	6576	3310
N-ACETYL-D-TRYPTOPHAN (M-H)-	15315	17009	15627	15936	14785	15036	14715	13839	14943									
N-ACETYL-DL-METHIONINE (M-H)-										33306	37433	31410	32413	40631	46563	27354	34217	27976
N-ACETYL-L-LEUCINE (M-H)-	8012	6254	6416	6838	6049	4475	4063	4882	6089									
NAD (M-H)-										163483	138573	185593	133779	194611	172239	105649	127526	133916
OLEIC ACID (M-H)-	1021491	701708	693133	689516	644299	570368	732506	601414	692955	218212	287462	242047	523528	215846	223842	525317	274865	302546
OPHTHALMIC ACID (M-H)-										11243		11692	15543	9513	9549	8793	13900	15436
PALMITIC ACID (M-H)-	374213	453171	460013	446175	448278	412027	434463	428041	447500	347100	337555	381437	327380	381377	362356	343688	392098	381072
PALMITOLEIC ACID (M-H)-	182996	148843	154394	150268	149620	122012	168581	175199	158240	85433	122221	97423	91114	86702	99546	127459	118802	112856
PANTOTHENIC ACID (M+CL)-	263655	319060	496626	518758	502520	513299	262876	468364	462430	507714	700010	689344	480451	626929	646813	399583	524172	564677
PANTOTHENIC ACID (M-H)-	4516397	4898755	4509424	4619733	4725878	4624357	4237477	4308895	4182138	20500000	27200000	28100000	20100000	26200000	28200000	17700000	13200000	23900000
PHENYLALANINE (M-H)-	6262794	6531399	5917926	6238340	6255347	5794666	5905656	5957717	6016042	1998810	2715525	2134940	1841409	1950342	2221266	1743357	2019514	2055618
PHOSPHOCREATINE (M-H)-										36049	48909	52423	31407	21484	22161	41652	41937	47230
PHTHALIC ACID (M-H)-				78835	76906	79481	115376	115051	112256				10723	12307	14791	18231	19620	21557
PHYTANIC ACID (M-H)-	11509		4184	3274		1448	3007	3463	4041									
PIMELIC ACID (M-H)-	66250	77848	70041	68844	69971	68491	62913	64725	65680	15099	23528	14962	26383	15830	11343	9439	20100	22293
PYRIDOXINE (M-H)-										74671	94927	64138	57110	71874	68979	44292	56548	53228
RIBOFLAVIN (M+CL)-	62545	73625	53632	56520	60071	55699	52483	53562	54633									
RIBOFLAVIN (M-H)-	88740	93227	76370	82575	81168	80402	78913	76588	82110	4193	5116	4233	3509	2685	4448	3042	3585	7681
SALICYLATE #2 (M-H)-	15414	15162	17438	19198	14086	14630	11317	12849	14646									
SALICYLURIC ACID (M-H)-	12944	14669	13087	14196	12657	13616	13439	13143	13440									
SEBACIC ACID (M-H)-	15942	12386	11229	15918	14337	9577	14445	11850	12929	10498	16253	16135	18982	13209	12977	14034	15840	18567
STACHYOSE (M-H)-	1705	2141	1943	1630	2630	2264	2587		2099									
STEARIC ACID (M-H)-	402169	539540	631794	486039	574691	475075	599593	474008	488419	497744	390422	490449	431642	571162	513043	410996	496467	453253
SUBERIC ACID (M-H)-	43266	47515	41281	42770	42120	32837	37865	37372	41467	29212	34367	31116	70199	25222	29710	28642	56079	49337
TAURINE (M-H)-										77793	83518	114012	85316	106379	126677	90057	82653	85906
THYMIDINE (M+CL)-	898995	840722	794133	911553	827479	769245	846393	815018	400115	236718	282163	224897	199018	191767	204188	187550	216368	227042
THYMIDINE (M-H)-	116255	96116	95917	112344	94104	94852	112922	104012	109091	50453	57718	47440	44178	41722	48462	47952	48926	48542
THYROXINE (M-H)-	5414	5906	5213	5125	5068	5024	4956	4823	5118	1562	2784	2157		2452	2542	2131	2291	
TRICARBALLYLIC ACID (M-H)-											37049	39690	24979	14962	17735	16752	25433	30398
TRYPTOPHAN (M-H)-	3109682	3339535	3010984	3177426	3186946	2933982	2845651	2872368	2937748									
TYROSINE (M-H)-										685379	816658	707791	657575	684520	709045	594766	647708	642587
UDP-N-ACETYL-D-GALACTOSAMINE (M-H)-										115772	218402	382455	331151	366064	399602	280876	383953	451562
XANTHINE (M-H)-										198442	259253	197231	169791	176525	190401	144498	169400	174021
ZEATIN [ISTD] (M+CL)-	212536	220746	216364	218280	217085	213223	204032	208457	212574	191575	187149	192816	186158	191863	183211	181438	180512	187551
ZEATIN [ISTD] (M-H)-	265108	250285	261127	276423	262958	257412	257898	267399	258943	326738	320556	310964	314377	353584	329832	322885	316850	305349
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)-	495.3308	22.36		460602
18:0 LYSO-PE (M-H)-	481.3166	22.64		9547068
2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)-	118.0625	3.44		853180
2-HYDROXYBUTYRIC ACID (M-H)-	104.0469	1.7		11266
2-METHYLMALEIC ACID (M-H)-	130.0265	1.81		643798
3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)-	182.0579	3.76		440177
3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)-	162.0523	1.64		1662
3-HYDROXYBENZOIC ACID (M-H)-	138.0316	5.06		7420
4-HYDROXYBENZOIC ACID (M-H)-	138.0316	4.12		135
4-NITROPHENOL (M-H)-	139.0269	7.03		980
4-PYRIDOXIC ACID (M-H)-	183.0528	1.93		6723
5'-METHYLTHIOADENOSINE (M+CL)-	297.0895	4.52		439176
5-HYDROXYINDOLEACETIC ACID (M-H)-	191.0574	4.3		1826
5-OXOPROLINE (M-H)-	129.0426	1.21		7405
ACETOACETIC ACID (M-H)-	102.0314	2.83		96
ADIPIC ACID (M-H)-	146.0581	3.55		196
ALLANTOIN (M-H)-	158.0428	0.72		439714
ARACHIDONIC ACID (M-H)-	304.2406	22.76		444899
AZELAIC ACID (M-H)-	188.1048	10.67		2266
BEHENIC ACID (M-H)-	340.3336	24.11		8215
BENZOIC ACID #2 (M-H)-	122.0366	8.24		243
BENZOIC ACID (M-H)-	122.0365	4.97		243
BILIVERDIN (M-H)-	582.2494	18.61		5280353
BIOTIN (M-H)-	244.0881	6.24		11966127
CITRAMALIC ACID (M-H)-	148.0373	1.44		441696
DEOXYURIDINE (M+CL)-	228.0751	1.61		13712
DOCOSAHEXAENOIC ACID (M-H)-	328.2411	22.74		445580
EPIBRASSINOLIDE [ISTD] (M+CL)-	480.3446	19.8		115196
ERUCIC ACID (M-H)-	338.3185	23.7		5281116
ETHYLMALONIC ACID (M-H)-	132.0423	2.76		11756
FOLIC ACID (M-H)-	441.1396	5.85		6037
FUMARIC ACID (M-H)-	116.0108	1.3		444972
GDPMANNOSE (M-H)-	605.0791	0.83		18396
GLUCOSE (M+CL)-	180.0665	0.69		5793
GLUTAMINE (M-H)-	146.0694	0.68		5961
GLUTARIC ACID (M-H)-	132.042	2.06		743
GLUTATHIONE (OXIDIZED) (M-H)-	612.1524	1.38		65359
GLYCOCHOLIC ACID (M-H)-	465.3086	18.83		10140
GLYCOLITHOCHOLIC ACID (M-H)-	433.3201	21.59		115245
HEPTADECANOIC ACID (M-H)-	270.2557	23.06		10465
HEXACOSANOIC ACID (M-H)-	396.3955	25.6		10469
HIPPURIC ACID (M-H)-	179.0584	4.75		464
HOMOVANILLIC ACID (2M-H)-	182.0586	5.68		1738
HYODEOXYCHOLIC ACID (M-H)-	392.2957	22.84		5283820
KYNURENIC ACID (M-H)-	189.0422	4.94		3845
L-ARGININE (M-H)-	174.1113	0.68		6322
L-HISTIDINE (M-H)-	155.0691	0.67		6274
L-TRYPTOPHAN-15N2 [ISTD] (M-H)-	206.0842	3.63		16217285
L-[15N]ANTHRANILIC ACID [ISTD] (M-H)-	138.0446	5.33		227
LAURIC ACID (M-H)-	200.1773	21.79		3893
LIGNOCERIC ACID (M-H)-	368.365	24.74		11197
LINOLEIC ACID (M-H)-	280.2403	22.77		5280450
LUMICHROME (M-H)-	242.0813	10.94		5326566
LYSINE (M-H)-	146.1049	0.64		5962
MALEIC ACID (M-H)-	116.0112	0.99		444266
MALIC ACID (M-H)-	134.0216	0.88		222656
MANDELIC ACID (M-H)-	152.0469	5.56		11914
MANNITOL (M-H)-	182.0782	0.71		6251
METHIONINE (M-H)-	149.0498	1.01		6137
MYRISTIC ACID (M-H)-	228.2088	22.5		11005
N-ACETYL-ASPARTIC ACID (M-H)-	175.0478	1.04		65065
N-ACETYL-D-GLUCOSAMINE (M+CL)-	221.0902	0.74		446101
N-ACETYL-D-TRYPTOPHAN (M-H)-	246.1004	7.92		439917
N-ACETYL-DL-METHIONINE (M-H)-	191.0607	4.01		448580
N-ACETYL-L-LEUCINE (M-H)-	173.1047	7.06		75619
NAD (M-H)-	663.1092	1.08		5893
OLEIC ACID (M-H)-	282.2564	22.98		445639
OPHTHALMIC ACID (M-H)-	289.1241	1.23		7018721
PALMITIC ACID (M-H)-	256.2404	22.9		985
PALMITOLEIC ACID (M-H)-	254.2246	22.63		445638
PANTOTHENIC ACID (M+CL)-	219.1102	3.23		6613
PANTOTHENIC ACID (M-H)-	219.111	3.23		6613
PHENYLALANINE (M-H)-	165.0793	2.5		6140
PHOSPHOCREATINE (M-H)-	211.0357	0.84		9548602
PHTHALIC ACID (M-H)-	166.0274	4.75		1017
PHYTANIC ACID (M-H)-	312.3014	23.31		10380830
PIMELIC ACID (M-H)-	160.0732	5.62		385
PYRIDOXINE (M-H)-	169.0717	1.15		1054
RIBOFLAVIN (M+CL)-	376.1381	7.65		493570
RIBOFLAVIN (M-H)-	376.1381	7.65		493570
SALICYLATE #2 (M-H)-	138.032	8.1		338
SALICYLURIC ACID (M-H)-	195.0537	6.18		10253
SEBACIC ACID (M-H)-	202.1206	12.91		5192
STACHYOSE (M-H)-	666.2112	0.7		439531
STEARIC ACID (M-H)-	284.2719	23.22		5281
SUBERIC ACID (M-H)-	174.0888	8.17		10457
TAURINE (M-H)-	125.0146	0.66		1123
THYMIDINE (M+CL)-	242.0904	2.74		5789
THYMIDINE (M-H)-	242.0898	2.73		5789
THYROXINE (M-H)-	776.6896	16.27		5819
TRICARBALLYLIC ACID (M-H)-	176.0343	1.36		14925
TRYPTOPHAN (M-H)-	204.0877	3.63		6305
TYROSINE (M-H)-	181.0735	1.38		6057
UDP-N-ACETYL-D-GALACTOSAMINE (M-H)-	607.0821	0.93		23724461
XANTHINE (M-H)-	152.0331	1.32		1188
ZEATIN [ISTD] (M+CL)-	219.1118	3.95		449093
ZEATIN [ISTD] (M-H)-	219.1119	3.95		449093
METABOLITES_END
#END