#METABOLOMICS WORKBENCH araskind_20170714_082121 DATATRACK_ID:1134 STUDY_ID:ST000823 ANALYSIS_ID:AN001306 PROJECT_ID:PR000510
VERSION             	1
CREATED_ON             	August 2, 2017, 11:14 am
#PROJECT
PR:PROJECT_TITLE                 	Metabolic profiling of cyst fluid from patients with Intraductal Pancreatic
PR:PROJECT_TITLE                 	Mucinous Neoplasm
PR:PROJECT_TYPE                  	MS analysis
PR:PROJECT_SUMMARY               	Identify novel cystic fluid biomarkers to guide clinical management of patients
PR:PROJECT_SUMMARY               	with intraductal pancreatic mucinous neoplasm (IPMN) by metabolic profiling of
PR:PROJECT_SUMMARY               	the cyst fluid.
PR:INSTITUTE                     	University of Michigan
PR:DEPARTMENT                    	Pathology
PR:LABORATORY                    	Shi Lab
PR:LAST_NAME                     	Shi
PR:FIRST_NAME                    	Jiaqi
PR:ADDRESS                       	Ann Arbor, MI
PR:EMAIL                         	jiaqis@umich.edu
PR:PHONE                         	734-647-3967
#STUDY
ST:STUDY_TITLE                   	Metabolic profiling of cyst fluid from patients with Intraductal Pancreatic
ST:STUDY_TITLE                   	Mucinous Neoplasm
ST:STUDY_TYPE                    	MS analysis
ST:STUDY_SUMMARY                 	The pancreatic cyst fluids were collected using a syringe aspiration of the cyst
ST:STUDY_SUMMARY                 	fluid immediately after surgical resection of the lesion. The cyst fluid were
ST:STUDY_SUMMARY                 	then aliquoted and stored in -80C freezer until ready to use. We plan on
ST:STUDY_SUMMARY                 	performing untargeted metabolomics analysis and unknown lipid analysis and
ST:STUDY_SUMMARY                 	identification on these pancreatic cyst fluid to find potential biomarkers that
ST:STUDY_SUMMARY                 	correlate with histopathological assessment and clinical behavior of these
ST:STUDY_SUMMARY                 	cystic lesions and thus to guide clinical management of patients. Abbreviations:
ST:STUDY_SUMMARY                 	IPMN - Intraductal Pancreatic Mucinous Neoplasm; MCN - mucinous cystic neoplasm;
ST:STUDY_SUMMARY                 	SCA - serous cystadenoma.
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                	10
#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           	SU0017554	S00027596	Diagnosis:MCN | Dysplasia:LGD	
SUBJECT_SAMPLE_FACTORS           	SU0017555	S00027597	Diagnosis:IPMN | Dysplasia:LGD	
SUBJECT_SAMPLE_FACTORS           	SU0017556	S00027598	Diagnosis:SCA | Dysplasia:N/A	
SUBJECT_SAMPLE_FACTORS           	SU0017557	S00027599	Diagnosis:SCA | Dysplasia:N/A	
SUBJECT_SAMPLE_FACTORS           	SU0017558	S00027600	Diagnosis:IPMN | Dysplasia:LGD	
SUBJECT_SAMPLE_FACTORS           	SU0017559	S00027601	Diagnosis:IPMN | Dysplasia:LGD	
SUBJECT_SAMPLE_FACTORS           	SU0017560	S00027602	Diagnosis:MCN | Dysplasia:LGD	
SUBJECT_SAMPLE_FACTORS           	SU0017561	S00027603	Diagnosis:MCN | Dysplasia:LGD	
SUBJECT_SAMPLE_FACTORS           	SU0017562	S00027604	Diagnosis:IPMN | Dysplasia:LGD	
SUBJECT_SAMPLE_FACTORS           	SU0017563	S00027605	Diagnosis:SCA | Dysplasia:N/A	
#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:MS_RESULTS_FILE               	ST000823_AN001306_Results.txt	UNITS:peak area
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	peak area
MS_METABOLITE_DATA_START
Samples	S00027596	S00027597	S00027598	S00027599	S00027600	S00027601	S00027602	S00027603	S00027604	S00027605
Factors	Diagnosis:MCN | Dysplasia:LGD	Diagnosis:IPMN | Dysplasia:LGD	Diagnosis:SCA | Dysplasia:N/A	Diagnosis:SCA | Dysplasia:N/A	Diagnosis:IPMN | Dysplasia:LGD	Diagnosis:IPMN | Dysplasia:LGD	Diagnosis:MCN | Dysplasia:LGD	Diagnosis:MCN | Dysplasia:LGD	Diagnosis:IPMN | Dysplasia:LGD	Diagnosis:SCA | Dysplasia:N/A
1-METHYLURIC ACID (M-H)-		5553					27717			
1-METHYLXANTHINE (M-H)-	28466				27782		84013		43966	
16:0 LYSO PC (M+Cl)-	12335	134620	326961	19043	9264	23950	61306	10895	115315	8756
16:0-18:0 PC (M+Cl)-		6530								
18:0 LYSO-PE (M-H)-	27611	28464	86293	26360	18394	46637	33175	21297	156814	18909
2-DEOXY-D-GLUCOSE (M+Cl)-	346642	427598	95686	546169	29173	21194	729305	29707	64920	483146
2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)-	262040	145376	70150	211821	44189		572792	55898	97509	328456
24:0 SM (D18:1/24:0) (M+Cl)-		23321	25822	4264					13626	6618
3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)-	30812	42368	12116	88602			222458	11367	47427	93116
3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)-		15157		1712			15032			10726
3-METHYLXANTHINE (M-H)-	63751	19252		26080	27782		84013		43966	
4-ACETAMINOPHEN SULFATE (M-H)-	125170			232365		26683	1141293			172051
4-NITROPHENOL (M-H)-							4205			
4-PYRIDOXIC ACID (M-H)-		13105								
5-AMINOPENTANOIC ACID (M-H)-				9648						
5-HYDROXY OMEPRAZOLE (M-H)-	96742	82509	96398	71832	45232	34119	68149	42230	39960	112385
5-HYDROXYTRYPTOPHAN (M-H)-	10460	6013		5787						4984
5-OXOPROLINE (M-H)-	312354	1006497	83257	1614121	28372	47637	414440	30287	96458	2299135
ACETAMINOPHEN (TN TYLENOL) (M-H)-							83031			
ADENOSINE (M+Cl)-	49642	13425		5227			8894	14993		12723
ADIPIC ACID (M-H)-	37885	40774	28618	22825			41580			37416
ALLANTOIN (M-H)-	29852	75543		8344	4280		32085		23121	
ALPHA-HYDROXYISOBUTYRIC ACID (M-H)-	40461	171725	68582	162997			108390	21146	50476	170189
ARACHIDIC ACID (M-H)-	8627	14163	13445	8808	7752	6432	5599	10582	7757	7696
ARACHIDONIC ACID (M-H)-	488612	509611	1893105	289328	232510	353122	310131	255180	679785	288908
AZELAIC ACID (M-H)-				12463				8419		
BEHENIC ACID (M-H)-	3569	6147	6671	3210	2777		3429	3392	5994	2713
BILIVERDIN (M-H)-		61331					11106			
CHOLIC ACID (M+Cl)-	1523	7869		2361						
CHOLIC ACID (M-H)-	11862	40787		12735	5142		2124			2617
CIS-11-EICOSENOIC ACID (M-H)-	16324	87035	223613	41904	8229	11772	11446	25651	157168	35278
CITRIC ACID (M-H)-	218207	256432	40935	1006486		270226	536756		73157	875232
CITRULLINE (M-H)-	5025	17303		2945						11693
CORTICOSTERONE (M+Cl)-		8025	2382	5551						7475
CORTISOL (M+Cl)-	8122	54417	82920	31533	12414	8829	11867	9802	49222	52034
CORTISONE (M+Cl)-	29462	22845	27249	10485	6273	10781	18776	7495	13581	22330
CREATINE (M-H)-		25249	11617		4756		7331		7714	
CYSTINE (M-H)-	4532	1385		3993			3926			
DEHYDROASCORBIC ACID (M-H)-		24968								32416
DEHYDROEPIANDROSTERONE SULFATE (M-H)-	12607	1913447	78164	122071			6657		4664	189809
DEOXYCHOLIC ACID (M+Cl)-		17448		3694						3823
DEOXYCHOLIC ACID (M-H)-		67783		6759						11948
DOCOSAHEXAENOIC ACID (M-H)-	158634	375897	449676	173036	107689	170368	119904	110343	254988	195029
DUMP (M-H)-			16680				19780	12257	23323	
EPIBRASSINOLIDE [ISTD] (M+Cl)-	1073606	1070508	1135719	1061484	1098356	1119588	1117548	1107526	1091489	1098210
ERUCIC ACID (M-H)-	5537	8566	7637	6113	4166	8797	2248	7989	14724	3427
GERANYLGERANYL DIPHOSPHATE (M-H)-	1432	7205	9173	4496	2440	2523	1306		9790	
GLUCONIC ACID (M-H)-			6397				8208	6232	5072	28914
GLUCOSE (M+Cl)-	337590	7423916	1000766	1040125	47954	44776	192132	167669	683565	6291266
GLUTAMIC ACID (M-H)-	13725		15331						9608	110976
GLUTAMINE (M-H)-	4267			19100		6815				11616
GLUTARIC ACID (M-H)-							17320			23310
GLYCEROL MYRISTATE (M+Cl)-									4099	
GLYCOCHOLIC ACID (M-H)-	4994	50992	32474	40646			17112	1754	23018	28614
GLYCOLITHOCHOLIC ACID (M-H)-		13322								
GUANOSINE (M+Cl)-			2422							
GUANOSINE (M-H)-			10905							
HEPTADECANOIC ACID (M-H)-	28048	66049	61415	59261	47413	23826	24869	28195	47277	59555
HEXACOSANOIC ACID (M-H)-	2119		3709				3125		3271	1283
HIPPURIC ACID (M-H)-	26964	231357	47305	175654	66360		356949	16727	155666	250342
HOMOVANILLIC ACID (2M-H)-	10463	6692	5963	6192	7940	11394	5188	14828	5937	6680
HYODEOXYCHOLIC ACID (M-H)-	175711	186370	145054	279381	279598	27461	184903	170637	106845	260078
HYPOXANTHINE (M-H)-			75571							
IBUPROFEN CARBOXYLIC ACID (2M-H)-							16219			
IBUPROFEN CARBOXYLIC ACID (M+Cl)-							8481			
IBUPROFEN CARBOXYLIC ACID (M-H)-										12217
INOSINE (M-H)-	5570	7436	510637				2981	4546	34113	
INOSINE 5'-DIPHOSPHATE (M-H)-				7444			3356			10542
INOSINE 5'-PHOSPHATE (M-H)-				3851						6446
ISOCITRIC ACID (M-H)-	113002	113790		473141		16339	159712			581572
ISOLEUCINE (M-H)-		316466		124686						110385
KYNURENINE (M-H)-		36504		9467						2420
L-ARGININE (M-H)-	4585			3269						
L-CARNITINE (M+Cl)-	5681	18625		2942						9681
L-HISTIDINE (M-H)-	16449	17561		16047						17473
L-METHIONINE SULFOXIMINE (M-H)-	74844	152664	11741	31087			133219	2617	53163	111936
L-TRYPTOPHAN-15N2 [ISTD] (M-H)-	923316	989247	1010204	960072	969084	924632	1002298	903539	888912	999334
L-[15N]ANTHRANILIC ACID [ISTD] (M-H)-	178054	184722	194029	161983	189055	171609	159576	169093	163150	168542
LAURIC ACID (M-H)-	13736	20707	22018	10087	9849	9358	9135	7603	11764	14743
LIGNOCERIC ACID (M-H)-	5507	16830	10986	6672	4739	3549	9818	4408	14130	6503
LINOLEIC ACID (M-H)-	194825	1743520	2317048	1277880	136004	204231	160770	399895	1531354	1208825
LYSINE (M-H)-		2510								
MIMOSINE (M-H)-				1243						
MYRISTIC ACID (M-H)-	123560	167108	200068	125944	88359	91514	88755	89760	120019	133875
MYRISTOLEIC ACID (M-H)-		12708	21684	4036						5913
N-ACETYL-ASPARTIC ACID (M-H)-	7039			4857						11100
N-ACETYL-D-GLUCOSAMINE (M+Cl)-	26321	31222	156562	30008		40038	67084		107595	44868
N-ACETYL-DL-METHIONINE (M-H)-	41881	37270	41899	30650	28205	24009	17987	21256	19902	21559
N-ACETYL-L-ALANINE (M-H)-	40126	89257	13264	105096			118867	7777	34754	116254
N-ACETYL-L-LEUCINE (M-H)-		13348		4785						7717
N-ACETYL-L-PHENYLALANINE (M-H)-		4400								
N-ACETYLGLYCINE (M-H)-	22421	53712		26008			20284			21742
N-ACETYLNEURAMINIC ACID (M-H)-			1156	4319		1518	12382		2626	3870
N-AMIDINO-ASPARTIC ACID (M+Cl)+[-H2O]	7457						12286			
NAPROXEN (M-H)-		6495								
NERVONIC ACID (M-H)-	1485	43145	3876	8670			3403		10348	5131
O-SUCCINYL-L-HOMOSERINE (M-H)-	9580	17179	2119	29069			9812			35724
OLEIC ACID (M-H)-	652298	2348885	3988591	1589019	520717	598844	545940	915526	2152238	1371739
OLEOYL-GLYCEROL (M+Cl)-			339048							
OXALOACETIC ACID (M-H)-[-H2O]	666198	721386	688684	663823	670430	464324	528720	704166	575577	653844
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (2M-H)-							103105			
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M-H)-	52790			145814			1495930			83639
PALMITIC ACID (M-H)-	547515	883266	795065	746953	554121	481644	476021	705293	543044	658016
PALMITOLEIC ACID (M-H)-	87035	521195	667116	287649	64400	92366	65068	92345	256389	166521
PANTOTHENIC ACID (M-H)-		20672	10780	11133			21868			13631
PHENYLALANINE (M-H)-	394815	655414	71447	589660		27762			11819	765040
PHYTANIC ACID (M-H)-	4859	21075	10874	14019	3735	3806	3174	4239	6594	6458
PIMELIC ACID (M-H)-	6017									
PROSTAGLANDIN E2 (M+Cl)-			1436							
RAFFINOSE (M+Cl)-		9691	11310	8795			6014		9510	6602
RIBOSE (M+Cl)-		4705						17171		
SALICYLURIC ACID (M-H)-							5832			
SEBACIC ACID (M-H)-	8228		8349	8405			11172		5780	9464
SERINE (M-H)-		3589								
STACHYOSE (M+Cl)-				1835			1700			
STEARIC ACID (M-H)-	636971	731108	651389	705522	637480	539426	487651	764163	643498	664850
SUBERIC ACID (M-H)-	23942	23902	22819	18602	9832		28773		10287	28757
SUCCINIC ACID (M-H)-	68716	165801	263895	137351	35979	19109	207167	39121	61322	245336
SUCROSE (M+Cl)-	20778	25736	61308	35356	2755	3074	39106		19737	21713
TAURINE (M-H)-		12189								
THEOPHYLLINE (M-H)-	24579	24887	37925	36714		95509	105392	62709	100065	
THYROXINE (M-H)-		5378								
TRICARBALLYLIC ACID (M-H)-[-H2O]	33228									5101
TRICOSANOIC ACID (M-H)-		2459	1876				1714		4274	
TRIDECANOIC ACID (M-H)-										2520
TRYPTOPHAN (2M-H)-	9656	24023		8669						14509
TRYPTOPHAN (M-H)-	439430	675445	163518	421234	116105	124813	137364	105004	105503	544991
TYROSINE (M-H)-	230730	166755	45150	216348		12438	10341		5986	306999
UDP-N-ACETYL-D-GALACTOSAMINE (M-H)-			4560							
URACIL (M-H)-			14387							
URIC ACID (M-H)-	359641	3074631	93323	2188828	289733	108736	4126216	358688	775182	3244701
URIDINE (M+Cl)-	23747	44628	363038						13484	77733
URIDINE (M-H)-			243270							20954
VALINE (M-H)-				9648						
XANTHINE (M-H)-			81340	12360			89162			
XANTHOSINE (M-H)-			17488							
ZEATIN [ISTD] (M+Cl)-	334732	343755	355816	338745	340742	434296	324300	289610	359987	329137
ZEATIN [ISTD] (M-H)-	204700	204961	202114	194410	209771	196460	176820	175602	196571	183038
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-METHYLURIC ACID (M-H)-	182.0437	2.181		69726
1-METHYLXANTHINE (M-H)-	166.0484	2.526		80220
16:0 LYSO PC (M+Cl)-	495.3339	22.249		460602
16:0-18:0 PC (M+Cl)-	761.6024	25.409		18631368
18:0 LYSO-PE (M-H)-	481.3182	22.655		9547068
2-DEOXY-D-GLUCOSE (M+Cl)-	164.0678	0.664		439268
2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)-	118.0629	3.515		853180
24:0 SM (D18:1/24:0) (M+Cl)-	814.6934	27.749		44260127
3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)-	182.0574	3.826		440177
3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)-	162.0505	1.555		1662
3-METHYLXANTHINE (M-H)-	166.0485	2.391		70639
4-ACETAMINOPHEN SULFATE (M-H)-	231.0198	2.401		83939
4-NITROPHENOL (M-H)-	139.0266	7.009		980
4-PYRIDOXIC ACID (M-H)-	183.0527	1.857		6723
5-AMINOPENTANOIC ACID (M-H)-	117.0771	0.734		138
5-HYDROXY OMEPRAZOLE (M-H)-	361.1091	12.184		119560
5-HYDROXYTRYPTOPHAN (M-H)-	220.083	1.81		439280
5-OXOPROLINE (M-H)-	129.0426	1.173		7405
ACETAMINOPHEN (TN TYLENOL) (M-H)-	151.063	3.054		1983
ADENOSINE (M+Cl)-	267.0959	1.644		60961
ADIPIC ACID (M-H)-	146.0577	3.565		196
ALLANTOIN (M-H)-	158.0418	0.64		439714
ALPHA-HYDROXYISOBUTYRIC ACID (M-H)-	104.0475	1.735		440873
ARACHIDIC ACID (M-H)-	312.3027	23.599		10467
ARACHIDONIC ACID (M-H)-	304.2408	22.692		444899
AZELAIC ACID (M-H)-	188.1044	10.811		2266
BEHENIC ACID (M-H)-	340.3338	24.121		8215
BILIVERDIN (M-H)-	582.2495	18.492		5280353
CHOLIC ACID (M+Cl)-	408.2872	20.487		221493
CHOLIC ACID (M-H)-	408.2873	20.489		221493
CIS-11-EICOSENOIC ACID (M-H)-	310.2871	23.253		5282768
CITRIC ACID (M-H)-	192.0268	1.007		311
CITRULLINE (M-H)-	175.0941	0.621		9750
CORTICOSTERONE (M+Cl)-	346.2144	15.498		5753
CORTISOL (M+Cl)-	362.2094	13.913		5754
CORTISONE (M+Cl)-	360.1938	13.481		222786
CREATINE (M-H)-	131.0685	0.641		586
CYSTINE (M-H)-	240.0218	0.646		6857538
DEHYDROASCORBIC ACID (M-H)-	174.0158	0.819		440667
DEHYDROEPIANDROSTERONE SULFATE (M-H)-	368.1669	15.207		12594
DEOXYCHOLIC ACID (M+Cl)-	392.2934	21.733		222528
DEOXYCHOLIC ACID (M-H)-	392.2932	21.741		222528
DOCOSAHEXAENOIC ACID (M-H)-	328.2406	22.678		445580
DUMP (M-H)-	308.041	0.941		65063
EPIBRASSINOLIDE [ISTD] (M+Cl)-	480.3459	19.924		115196
ERUCIC ACID (M-H)-	338.3185	23.668		5281116
GERANYLGERANYL DIPHOSPHATE (M-H)-	450.1869	23.237		447277
GLUCONIC ACID (M-H)-	196.0576	0.623		10690
GLUCOSE (M+Cl)-	180.0633	0.629		5793
GLUTAMIC ACID (M-H)-	147.0524	0.63		33032
GLUTAMINE (M-H)-	146.0681	0.599		5961
GLUTARIC ACID (M-H)-	132.042	2.042		743
GLYCEROL MYRISTATE (M+Cl)-	302.2502	22.145		79050
GLYCOCHOLIC ACID (M-H)-	465.3088	19.008		10140
GLYCOLITHOCHOLIC ACID (M-H)-	433.3187	21.597		115245
GUANOSINE (M+Cl)-	283.0912	1.795		6802
GUANOSINE (M-H)-	283.0941	1.795		6802
HEPTADECANOIC ACID (M-H)-	270.2556	22.997		10465
HEXACOSANOIC ACID (M-H)-	396.3963	25.784		10469
HIPPURIC ACID (M-H)-	179.0579	4.824		464
HOMOVANILLIC ACID (2M-H)-	182.0585	5.749		1738
HYODEOXYCHOLIC ACID (M-H)-	392.2953	22.872		5283820
HYPOXANTHINE (M-H)-	136.0384	1.059		790
IBUPROFEN CARBOXYLIC ACID (2M-H)-	236.1052	13.094		10444113
IBUPROFEN CARBOXYLIC ACID (M+Cl)-	236.1044	13.088		10444113
IBUPROFEN CARBOXYLIC ACID (M-H)-	236.1047	13.092		10444113
INOSINE (M-H)-	268.0801	1.803		6021
INOSINE 5'-DIPHOSPHATE (M-H)-	428.0168	0.735		6831
INOSINE 5'-PHOSPHATE (M-H)-	348.0432	0.938		8582
ISOCITRIC ACID (M-H)-	192.0263	0.726		5318532
ISOLEUCINE (M-H)-	131.0937	1.591		6306
KYNURENINE (M-H)-	208.0815	2.208		161166
L-ARGININE (M-H)-	174.111	0.592		6322
L-CARNITINE (M+Cl)-	161.102	0.621		10917
L-HISTIDINE (M-H)-	155.069	0.586		6274
L-METHIONINE SULFOXIMINE (M-H)-	180.06	0.629		89034
L-TRYPTOPHAN-15N2 [ISTD] (M-H)-	206.0839	3.694		16217285
L-[15N]ANTHRANILIC ACID [ISTD] (M-H)-	138.0445	5.257		227
LAURIC ACID (M-H)-	200.1773	21.776		3893
LIGNOCERIC ACID (M-H)-	368.3654	24.822		11197
LINOLEIC ACID (M-H)-	280.2408	22.709		5280450
LYSINE (M-H)-	146.1049	0.515		5962
MIMOSINE (M-H)-	198.0664	0.667		440473
MYRISTIC ACID (M-H)-	228.2089	22.446		11005
MYRISTOLEIC ACID (M-H)-	226.1928	22.061		5281119
N-ACETYL-ASPARTIC ACID (M-H)-	175.0467	0.945		65065
N-ACETYL-D-GLUCOSAMINE (M+Cl)-	221.0902	0.639		446101
N-ACETYL-DL-METHIONINE (M-H)-	191.0606	4.105		448580
N-ACETYL-L-ALANINE (M-H)-	131.0578	1.484		88064
N-ACETYL-L-LEUCINE (M-H)-	173.1044	7.213		75619
N-ACETYL-L-PHENYLALANINE (M-H)-	207.0888	7.766		74839
N-ACETYLGLYCINE (M-H)-	117.0427	0.898		1097
N-ACETYLNEURAMINIC ACID (M-H)-	309.1047	0.651		444885
N-AMIDINO-ASPARTIC ACID (M+Cl)+[-H2O]	175.0606	0.731		439918
NAPROXEN (M-H)-	230.0938	15.816		156391
NERVONIC ACID (M-H)-	366.3491	24.196		5281120
O-SUCCINYL-L-HOMOSERINE (M-H)-	219.0735	0.921		439406
OLEIC ACID (M-H)-	282.2564	22.913		445639
OLEOYL-GLYCEROL (M+Cl)-	356.2978	22.702		5319879
OXALOACETIC ACID (M-H)-[-H2O]	132.0035	0.545		970
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (2M-H)-	327.0953	2.239		83944
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M-H)-	327.0953	2.243		83944
PALMITIC ACID (M-H)-	256.2406	22.833		985
PALMITOLEIC ACID (M-H)-	254.2246	22.571		445638
PANTOTHENIC ACID (M-H)-	219.1098	3.286		6613
PHENYLALANINE (M-H)-	165.0783	2.556		6140
PHYTANIC ACID (M-H)-	312.302	23.262		10380830
PIMELIC ACID (M-H)-	160.0727	5.725		385
PROSTAGLANDIN E2 (M+Cl)-	352.2196	16.848		5280360
RAFFINOSE (M+Cl)-	504.1681	0.657		439242
RIBOSE (M+Cl)-	150.0531	0.637		5779
SALICYLURIC ACID (M-H)-	195.053	6.26		10253
SEBACIC ACID (M-H)-	202.1203	13.035		5192
SERINE (M-H)-	105.0439	0.598		617
STACHYOSE (M+Cl)-	666.2186	0.656		439531
STEARIC ACID (M-H)-	284.2718	23.182		5281
SUBERIC ACID (M-H)-	174.0885	8.314		10457
SUCCINIC ACID (M-H)-	118.0265	1.293		1110
SUCROSE (M+Cl)-	342.1156	0.648		5988
TAURINE (M-H)-	125.015	0.6		1123
THEOPHYLLINE (M-H)-	180.0641	4.42		2153
THYROXINE (M-H)-	776.6865	16.272		5819
TRICARBALLYLIC ACID (M-H)-[-H2O]	176.0299	1.239		14925
TRICOSANOIC ACID (M-H)-	354.3494	24.446		17085
TRIDECANOIC ACID (M-H)-	214.1923	22.154		12530
TRYPTOPHAN (2M-H)-	204.0891	3.691		6305
TRYPTOPHAN (M-H)-	204.0893	3.697		6305
TYROSINE (M-H)-	181.0733	1.338		6057
UDP-N-ACETYL-D-GALACTOSAMINE (M-H)-	607.0811	0.87		23724461
URACIL (M-H)-	112.0265	0.92		1174
URIC ACID (M-H)-	168.028	0.974		1175
URIDINE (M+Cl)-	244.0695	1.334		6029
URIDINE (M-H)-	244.0688	1.335		6029
VALINE (M-H)-	117.0771	0.825		6287
XANTHINE (M-H)-	152.0329	1.228		1188
XANTHOSINE (M-H)-	284.0758	2.289		64959
ZEATIN [ISTD] (M+Cl)-	219.1117	3.752		449093
ZEATIN [ISTD] (M-H)-	219.1118	3.768		449093
METABOLITES_END
#END