#METABOLOMICS WORKBENCH araskind_20170619_181603 DATATRACK_ID:1047 STUDY_ID:ST000743 ANALYSIS_ID:AN001160 PROJECT_ID:PR000536
VERSION             	1
CREATED_ON             	July 3, 2017, 2:03 pm
#PROJECT
PR:PROJECT_TITLE                 	Callaghan Bariatric plasma baseline
PR:PROJECT_TYPE                  	MS analysis
PR:PROJECT_SUMMARY               	Obesity study with intervention
PR:INSTITUTE                     	University of Michigan
PR:DEPARTMENT                    	Neurology
PR:LABORATORY                    	Feldman Lab
PR:LAST_NAME                     	Feldman
PR:FIRST_NAME                    	Eva
PR:ADDRESS                       	Ann Arbor, MI
PR:EMAIL                         	efeldman@umich.edu
PR:PHONE                         	734-763-7274
#STUDY
ST:STUDY_TITLE                   	Metabolomics of bariatric weight loss
ST:STUDY_TYPE                    	MS analysis
ST:STUDY_SUMMARY                 	Human patients were enrolled in a bariatric weight loss clinic and followed.
ST:STUDY_SUMMARY                 	Patients were male and female, normoglycemic,pre-diabetic and diabetic and with
ST:STUDY_SUMMARY                 	and without neuropathy. One 500 ul aliquot will be submitted for both untargeted
ST:STUDY_SUMMARY                 	metabolomics and shotgun lipidomics.
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                    	7
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           	SU0016133	S00025568	Gender:female | Glycemic status:diabetic | Neuropathy:Neuropathy	
SUBJECT_SAMPLE_FACTORS           	SU0016134	S00025569	Gender:male | Glycemic status:pre-diabetic | Neuropathy:no neuropathy	
SUBJECT_SAMPLE_FACTORS           	SU0016135	S00025570	Gender:female | Glycemic status:normoglycemic | Neuropathy:Neuropathy	
SUBJECT_SAMPLE_FACTORS           	SU0016133	S00025571	Gender:female | Glycemic status:diabetic | Neuropathy:no neuropathy	
SUBJECT_SAMPLE_FACTORS           	SU0016134	S00025572	Gender:male | Glycemic status:pre-diabetic | Neuropathy:Neuropathy	
SUBJECT_SAMPLE_FACTORS           	SU0016133	S00025573	Gender:female | Glycemic status:diabetic | Neuropathy:no neuropathy	
SUBJECT_SAMPLE_FACTORS           	SU0016133	S00025574	Gender:female | Glycemic status:diabetic | Neuropathy:no neuropathy	
SUBJECT_SAMPLE_FACTORS           	SU0016133	S00025575	Gender:male | Glycemic status:diabetic | Neuropathy:Neuropathy	
SUBJECT_SAMPLE_FACTORS           	SU0016133	S00025576	Gender:male | Glycemic status:diabetic | Neuropathy:no neuropathy	
SUBJECT_SAMPLE_FACTORS           	SU0016133	S00025577	Gender:female | Glycemic status:diabetic | Neuropathy:Neuropathy	
SUBJECT_SAMPLE_FACTORS           	SU0016133	S00025578	Gender:female | Glycemic status:diabetic | Neuropathy:Neuropathy	
SUBJECT_SAMPLE_FACTORS           	SU0016133	S00025579	Gender:female | Glycemic status:diabetic | Neuropathy:Neuropathy	
SUBJECT_SAMPLE_FACTORS           	SU0016133	S00025580	Gender:female | Glycemic status:diabetic | Neuropathy:no neuropathy	
SUBJECT_SAMPLE_FACTORS           	SU0016135	S00025581	Gender:female | Glycemic status:normoglycemic | Neuropathy:no neuropathy	
#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 normalized
MS_METABOLITE_DATA_START
Samples	S00025568	S00025569	S00025570	S00025571	S00025572	S00025573	S00025574	S00025575	S00025576	S00025577	S00025578	S00025579	S00025580	S00025581
Factors	Gender:female | Glycemic status:diabetic | Neuropathy:Neuropathy	Gender:male | Glycemic status:pre-diabetic | Neuropathy:no neuropathy	Gender:female | Glycemic status:normoglycemic | Neuropathy:Neuropathy	Gender:female | Glycemic status:diabetic | Neuropathy:no neuropathy	Gender:male | Glycemic status:pre-diabetic | Neuropathy:Neuropathy	Gender:female | Glycemic status:diabetic | Neuropathy:no neuropathy	Gender:female | Glycemic status:diabetic | Neuropathy:no neuropathy	Gender:male | Glycemic status:diabetic | Neuropathy:Neuropathy	Gender:male | Glycemic status:diabetic | Neuropathy:no neuropathy	Gender:female | Glycemic status:diabetic | Neuropathy:Neuropathy	Gender:female | Glycemic status:diabetic | Neuropathy:Neuropathy	Gender:female | Glycemic status:diabetic | Neuropathy:Neuropathy	Gender:female | Glycemic status:diabetic | Neuropathy:no neuropathy	Gender:female | Glycemic status:normoglycemic | Neuropathy:no neuropathy
1-METHYLADENOSINE (M+CL)-	3872		2499	3015	2947		2144		1786			1787	2444	2302
1-METHYLURIC ACID (2M-H)-	9819						11239	7712	7808	3108				2381
1-METHYLURIC ACID (M-H)-	129094	42829	38625			8843	161686	133950	147326	76583	170951	48423	54422	58104
1-METHYLXANTHINE (M-H)-	631267	21161	23443	3308		5955	557084	579198	206031	733189	30207	242052	350362	842843
16:0 LYSO PC (M+CL)-	19749	16453	15840	19226	14497	36465	36050	15435	12895	44690	43905	46589	19818	18648
16:0-18:0 PC (M+CL)-	14442	14343	8900	12063	20505	15892	14135	16354	14534	14983	11957	12357	16924	8639
18:0 LYSO-PE (M-H)-	8999959								867050	751180	380849	730637	810238	1067215
2-DEOXY-D-GLUCOSE (M+CL)-	21682	8620	1963	4751	57869	3396	654	28881	7220	12084	26925	1718	786	92130
2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)-	531198	587132	581085	1130087	360160	502943	347589	489833	3083399	630243	205398	710508	648551	581538
2-HYDROXYBUTYRIC ACID (M-H)-	139521	168868	266789	627523	172239	296726	113288	425289	255107	143411	239986	293085	424885	111010
2-METHYLMALEIC ACID (M-H)-	21156		12706	32519	24777	5186	42511	14868	22635		66594	24886	11904	11361
24:0 SM (D18:1/24:0) (M+CL)-	1273412	1552542	2397635	6911213				195694	204665	196240	207046	238209	262146	391113
3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)-	22305	37350	15869	11511	15655	21974	17858							
3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)-	200077	171266	297243	366565	92772		370238	297637	444348	270346	339148	204748	334996	185814
3-METHYL-2-OXOPENTANOIC ACID (M-H)-	2105333	3213327	3407324	4225698	3799366	3264361	2166137	2663969	3344586	1759509	3905035	3292590	2835154	1843412
3-METHYLXANTHINE (M-H)-	630824	99007	158228	204598		1111	556833	578913	169363	732981	61554	241973	350258	842255
4-METHYL-2-OXOPENTANOIC ACID (M-H)-	2688757	4733050	4860324	5959610	4978358	4117889	2889528	4370131	3658898	2372537	5523247	4574641	4688088	2925346
4-PYRIDOXIC ACID (M-H)-	167092	69933	80108	288866	347341	64290	333651	77543	97634	108179	443475	306942	192568	85236
5-HYDROXY OMEPRAZOLE (M-H)-							42987	23358						
ACETAMINOPHEN (TN TYLENOL) (M-H)-											51715			
ADIPIC ACID (M-H)-	39243	29204	37746	62654	25509	36339	90209	33125	37034	26315	104893	25805	49769	39165
ARACHIDONIC ACID (M-H)-	1783818	2050652	21653312			254586704	1609570	311928	225535	259771	394915	339114	1212459	554227
AZELAIC ACID (M-H)-	13890	13634	13176	18145	16694	335392	11609	12379	27307	12547	28889	17421	12661	11664
CHOLIC ACID (M-H)-	6062	3983	2308		37344			25220				24840		1710
CIS-11-EICOSENOIC ACID (M-H)-	19411	22074	97920	86737	76552	33219	16510	3023	1032	1587	4105	3179	12782	8518
CITRAMALIC ACID (M-H)-	95801	45863	26497	81590	42308		147161	32425	56812	35912	202448	62185	43113	28359
CITRIC ACID (M-H)-	2235964	1887933	1810542	1759606	1685619	40983	2223393	1778230	2367852	3725230	3504557	3023461	3314008	2752488
CORTISOL (M+CL)-	78426	49128	30619	50354	29111	81860	16736	30610	53510	24979	25375	64253	41710	30233
CORTISONE (M+CL)-	20064	24424	10980	11624	16768	27036		15891	35050	10185	7160	18073	12566	15343
DEHYDROEPIANDROSTERONE SULFATE (M-H)-	517676	790904	1521235	1635875	428340	1921093	76111	465548	241755	572063	79107	267842	714839	1030372
DEOXYADENOSINE (M+CL)-	13522	21132	25953	45976	13846	21209	10024	37231	22085	19866	13391	30769	36463	14378
DEOXYCHOLIC ACID (2M-H)-	3454	1897		1680			1968	6269				2889		2733
DEOXYCHOLIC ACID (M+CL)-	18561	13022	1346	12197	5714	6710	13120	25823	6194	5276	2704	16919	6949	18636
DEOXYCHOLIC ACID (M-H)-	48555	35473	3180	33321	18321	20621	35422	69049	17311	15343	6621	46404	19163	46552
DEOXYURIDINE (M+CL)-	44825	87221	51099	71526	111668	153950	102650	80462	60446	54689	76264	75334	87024	73631
DIPALMITOYL PHOSPHATIDYLETHANOLAMINE (M-H)-	35638	25212	22084	95561	27117	19652	42333	17409	13189	19218	21239	18778	22356	36550
DOCOSAHEXAENOIC ACID (M-H)-	1881438	3325228					3495245	790045	261226	569331	402559	364191	1156002	418444
EPIBRASSINOLIDE [ISTD] (M+CL)-	406901	388915	448948	444477	432900	393048	420025	384164	371205	394047	390628	379730	394709	400629
GALACTARIC ACID (M-H)-	7590	10435	9471	10192	9985		10330							
GLUCONIC ACID (M-H)-	5223	4451	5107	4065	3962	2678	2963	4968	9023	5217	2012	9515	5934	6911
GLUCOSE (M+CL)-	591315	722689	831843	676231	685356	1231678	370314	666707	701284	746681	232309	669312	708559	767110
GLYCOCHOLIC ACID (M-H)-	11924	11735	20944	5802	12218	14689	11741	14702	16687	10998	1213	34259	38809	256524
HIPPURIC ACID (M-H)-	140384	79530	41141	22778	256113	54534	194965	311531	2719288	117274	266015	189693	57697	24716
HYODEOXYCHOLIC ACID (M-H)-	190518	88086	275784	272228	247116	193196	134941	80647	28294	55983	73154	56928	114084	113781
IBUPROFEN (M-H)-								36323	382483	14263				
IBUPROFEN CARBOXYLIC ACID (M-H)-	1689				5032			206531	457492	58954				
ISOCITRIC ACID (M-H)-	19435742	103716248									59247456	26541320	17417600	9652640
L-TRYPTOPHAN-15N2 [ISTD] (M-H)-	51573	72430	71761	69079	69380	61057	50826	57529	44660	69506	75161	63580	73541	68163
L-[15N]ANTHRANILIC ACID [ISTD] (M-H)-	69023	72345	70215	65769	65223	56681	57241	83673	96352	84762	91958	89820	81808	74400
LINOLEIC ACID (M-H)-	830606	519891	1421896	793276	795705	262255	200027	95495	82386	56339	151683	158794	302100	226628
MALIC ACID (M-H)-	138658	82394	90200	74548	70942	4532	67848	55349	75169	58119	28022	63525	83983	66943
METHYLMALONIC ACID (M-H)-	67455	56036	53364	73019	97667	23978	56098	80602	23692	59494	72024	66054	66302	86328
MYRISTIC ACID (M-H)-	36591	63636	505176			73748	24949	7723	1701	3926	6846	5478	17353	19011
MYRISTOLEIC ACID (M-H)-	1918	2001	3094	2014			1568	3767		7132	31493	13483	13132	8299
N-ACETYL-D-GLUCOSAMINE (M+CL)-	6480	8840	17981	7847	10464	32837	2374			15024		6609	10309	10160
N-ACETYL-L-ALANINE (M-H)-	209869	188103	219346	209348	174931	222261	156608	222257	138631	170127	184084	173354	302722	113873
NERVONIC ACID (M-H)-	20571	89467						1730	1082	1157	2397	2099	4491	4119
OLEIC ACID (M-H)-	1518948	1209034	5387791	3386292	1951407	898190	682608	113297	33475	94771	256132	175677	503026	403031
OXALOACETIC ACID (M-H)-[-H2O]	16429	15714	17312	18398	19399	44665	25697		8759	18560	17653	8891	12963	4611
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M-H)-	10630										698544			
PALMITIC ACID (M-H)-	121373	114025	336483	178393	128595	61486	49106	7990	3270	11250	19879	14019	45233	46227
PALMITOLEIC ACID (M-H)-	353072	300695				380849	133651	23179	3037	13922	40435	23347	101682	91116
PANTOTHENIC ACID (M-H)-	17066	10374	9300	38081	16736	15371	18286	6002		12408	47828	32867	25777	11182
PHENYLALANINE (M-H)-	335078	692295	538395	546238	609374	640282	293989	458618	414414	251646	47272	346564	459906	348554
PHENYLPYRUVIC ACID (M-H)-		5857		8148	9494	3801	4941		1179	1137	1171	396		1395
PYRUVIC ACID (M-H)-	3958	49635	39049	72750	41843	18195		14403	110183	20380		7044	4024	23978
RIBITOL (M+CL)-	185200	161770	212759	187621	165682	169178	163375	145930	136169	160085	191896	101850	156611	147762
S-ADENOSYL-L-HOMOCYSTEINE (M-H)-	4231	4507	3849	5721	7847		5954	2305	4359	1800	7060	8702	4505	2936
SALICYLATE #2 (M-H)-	18203	148846	29103	8925	709408	87666	87379	2945322	17580	788517	24754	16122	19251	149877
SALICYLURIC ACID (M-H)-		5761			46661	4149	5710	137536		38933				4401
STEARIC ACID (M-H)-	184770	221712	761736	638477	537921	132257	63785	22675	12094	15913	23998	23395	60934	56284
SUCCINIC ACID (M-H)-	184935	161248	193229	183170	162076	161489	92912	143442	183079	151425	184026	74065	153470	143824
SUCROSE (M+CL)-	3622	2647	4962	2520	2997	1944			4347	4006		4378	3232	3352
SULFADIMETHOXINE (M-H)-	17795	23709	18744	15219	16622	13298	12894	12903	11443	13800	16462	11658	6837	7632
THEOPHYLLINE (M-H)-	50973	12300	33191		2188	5488	41004	62688	98418	209694	90285	59087	188373	92317
THYROXINE (M-H)-	5772	3682	4404	3890	3811	3109	5569	3923	3986	4130	5818	3555	5171	3591
TRANS-ACONITIC ACID (M-H)-	875042	859600	916636	1780286	1190335		3391714	1957160	2622574	1203703	3515377	1568590	1928719	968275
TRYPTOPHAN (2M-H)-	55323	157842	104346	113159	169031	130361	67289	102225	50147	113644	110041	90423	105663	105018
TRYPTOPHAN (M-H)-	336127	739039	555471	567397	749637	617223	380630	539977	313116	611914	599029	513459	571262	564685
TYROSINE (M-H)-	32185	61969	32419	22934	52503	48167	18119	40419	35489	38974	16983	39030	29659	41342
URIC ACID (M-H)-	1603566	1755934	1386702	1707436	1582693	1651663	1192640	1632712	1245060	1432633	785874	1114695	1297313	1679687
URIDINE (M+CL)-	3137207	5376756	5288411	4320724	4659748	2735655	2983165	4341873	1049430	4450638	1558782	2318525	4888274	4366741
URIDINE (M-H)-	135628	1517407						232815	48636		53250	57288	131060	125594
XANTHINE (M-H)-	106959	225985	134385	95270	183399	276657	60186	140166		142883	57573	124089	118545	121436
XANTHOSINE (M-H)-		1635	1734		2462	1419	2331	1215	333169					
ZEATIN [ISTD] (M+CL)-	539032	508488	510134	511685	542977	414301	496262	445901	498481	489449	578330	507903	561462	524727
ZEATIN [ISTD] (M-H)-	203536	170644	184460	192657	180255	154352	167204	154376	178567	177578	180137	185701	211061	193986
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-METHYLADENOSINE (M+CL)-	281.1122	2.997		27476
1-METHYLURIC ACID (2M-H)-	182.0452	2.192		69726
1-METHYLURIC ACID (M-H)-	182.0436	2.184		69726
1-METHYLXANTHINE (M-H)-	166.0497	2.493		80220
16:0 LYSO PC (M+CL)-	495.3354	22.225		460602
16:0-18:0 PC (M+CL)-	761.6043	25.469		18631368
18:0 LYSO-PE (M-H)-	481.3198	22.659		9547068
2-DEOXY-D-GLUCOSE (M+CL)-	164.0691	0.692		439268
2-HYDROXY-3-METHYLBUTYRIC ACID (M-H)-	118.063	3.497		853180
2-HYDROXYBUTYRIC ACID (M-H)-	104.0476	1.765		11266
2-METHYLMALEIC ACID (M-H)-	130.0267	1.845		643798
24:0 SM (D18:1/24:0) (M+CL)-	814.6935	27.832		44260127
3-(4-HYDROXYPHENYL)LACTIC ACID (M-H)-	182.0576	3.822		440177
3-HYDROXY-3-METHYLGLUTARIC ACID (M-H)-	162.0521	1.523		1662
3-METHYL-2-OXOPENTANOIC ACID (M-H)-	130.0633	4.432		440877
3-METHYLXANTHINE (M-H)-	166.0499	2.429		70639
4-METHYL-2-OXOPENTANOIC ACID (M-H)-	130.0633	4.836		70
4-PYRIDOXIC ACID (M-H)-	183.0531	1.862		6723
5-HYDROXY OMEPRAZOLE (M-H)-	361.1108	12.32		119560
ACETAMINOPHEN (TN TYLENOL) (M-H)-	151.0629	3.072		1983
ADIPIC ACID (M-H)-	146.0581	3.593		196
ARACHIDONIC ACID (M-H)-	304.2417	22.705		444899
AZELAIC ACID (M-H)-	188.1048	10.82		2266
CHOLIC ACID (M-H)-	408.2881	20.486		221493
CIS-11-EICOSENOIC ACID (M-H)-	310.2879	23.265		5282768
CITRAMALIC ACID (M-H)-	148.037	1.401		441696
CITRIC ACID (M-H)-	192.0271	1.021		311
CORTISOL (M+CL)-	362.2108	13.924		5754
CORTISONE (M+CL)-	360.1946	13.503		222786
DEHYDROEPIANDROSTERONE SULFATE (M-H)-	368.1673	15.47		12594
DEOXYADENOSINE (M+CL)-	251.1011	1.783		13730
DEOXYCHOLIC ACID (2M-H)-	392.2912	21.749		222528
DEOXYCHOLIC ACID (M+CL)-	392.2934	21.752		222528
DEOXYCHOLIC ACID (M-H)-	392.2939	21.753		222528
DEOXYURIDINE (M+CL)-	228.0743	1.55		13712
DIPALMITOYL PHOSPHATIDYLETHANOLAMINE (M-H)-	691.5161	24.649		445468
DOCOSAHEXAENOIC ACID (M-H)-	328.242	22.698		445580
EPIBRASSINOLIDE [ISTD] (M+CL)-	480.3466	19.934		115196
GALACTARIC ACID (M-H)-	210.0373	0.793		3037582
GLUCONIC ACID (M-H)-	196.0581	0.652		10690
GLUCOSE (M+CL)-	180.0642	0.645		5793
GLYCOCHOLIC ACID (M-H)-	465.3101	18.994		10140
HIPPURIC ACID (M-H)-	179.0583	4.826		464
HYODEOXYCHOLIC ACID (M-H)-	392.2969	22.862		5283820
IBUPROFEN (M-H)-	206.1307	18.951		114864
IBUPROFEN CARBOXYLIC ACID (M-H)-	236.1052	13.084		10444113
ISOCITRIC ACID (M-H)-	192.0266	0.771		5318532
L-TRYPTOPHAN-15N2 [ISTD] (M-H)-	206.0845	3.565		16217285
L-[15N]ANTHRANILIC ACID [ISTD] (M-H)-	138.0445	5.33		227
LINOLEIC ACID (M-H)-	280.2416	22.719		5280450
MALIC ACID (M-H)-	134.0208	0.802		222656
METHYLMALONIC ACID (M-H)-	118.0263	1.497		487
MYRISTIC ACID (M-H)-	228.2091	22.454		11005
MYRISTOLEIC ACID (M-H)-	226.1934	22.073		5281119
N-ACETYL-D-GLUCOSAMINE (M+CL)-	221.0918	0.649		446101
N-ACETYL-L-ALANINE (M-H)-	131.0578	1.489		88064
NERVONIC ACID (M-H)-	366.3512	24.203		5281120
OLEIC ACID (M-H)-	282.2572	22.922		445639
OXALOACETIC ACID (M-H)-[-H2O]	132.0034	0.534		970
P-ACETAMIDOPHENYL BETA-D-GLUCURONIDE (M-H)-	327.0965	2.245		83944
PALMITIC ACID (M-H)-	256.2413	22.842		985
PALMITOLEIC ACID (M-H)-	254.2253	22.581		445638
PANTOTHENIC ACID (M-H)-	219.1108	3.295		6613
PHENYLALANINE (M-H)-	165.0786	2.468		6140
PHENYLPYRUVIC ACID (M-H)-	164.0468	5.483		997
PYRUVIC ACID (M-H)-	88.0161	0.73		1060
RIBITOL (M+CL)-	152.0667	0.638		94154
S-ADENOSYL-L-HOMOCYSTEINE (M-H)-	384.1183	1.49		439155
SALICYLATE #2 (M-H)-	138.0316	8.295		338
SALICYLURIC ACID (M-H)-	195.053	6.266		10253
STEARIC ACID (M-H)-	284.2726	23.187		5281
SUCCINIC ACID (M-H)-	118.0263	1.31		1110
SUCROSE (M+CL)-	342.1182	0.649		5988
SULFADIMETHOXINE (M-H)-	310.0742	9.376		5323
THEOPHYLLINE (M-H)-	180.0646	4.438		2153
THYROXINE (M-H)-	776.686	16.238		5819
TRANS-ACONITIC ACID (M-H)-	174.0163	1.198		444212
TRYPTOPHAN (2M-H)-	204.088	3.565		6305
TRYPTOPHAN (M-H)-	204.0901	3.565		6305
TYROSINE (M-H)-	181.0727	1.29		6057
URIC ACID (M-H)-	168.028	0.95		1175
URIDINE (M+CL)-	244.0704	1.329		6029
URIDINE (M-H)-	244.0699	1.352		6029
XANTHINE (M-H)-	152.0331	1.27		1188
XANTHOSINE (M-H)-	284.077	2.394		64959
ZEATIN [ISTD] (M+CL)-	219.1127	3.839		449093
ZEATIN [ISTD] (M-H)-	219.1123	3.839		449093
METABOLITES_END
#END