#METABOLOMICS WORKBENCH michaelsa93_20170623_112948 DATATRACK_ID:1083 STUDY_ID:ST000658 ANALYSIS_ID:AN001287 PROJECT_ID:PR000461
VERSION             	1
CREATED_ON             	July 25, 2017, 8:56 am
#PROJECT
PR:PROJECT_TITLE                 	Omega-6 and omega-3 oxylipins are implicated in soybean oil-induced obesity in
PR:PROJECT_TITLE                 	mice
PR:PROJECT_SUMMARY               	In this study we have compared the metabolic effects of conventional soybean oil
PR:PROJECT_SUMMARY               	to those of genetically modified Plenish soybean oil, that is low in linoleic
PR:PROJECT_SUMMARY               	acid and high in oleic acid. This work builds on our previous study showing that
PR:PROJECT_SUMMARY               	soybean oil, rich in polyunsaturated fats, is more obesogenic and diabetogenic
PR:PROJECT_SUMMARY               	than coconut oil, rich in saturated fats (PMID: 26200659). Here, in order to
PR:PROJECT_SUMMARY               	elucidate the mechanisms responsible for soybean oil induced obesity, we have
PR:PROJECT_SUMMARY               	performed the first ever metabolomics (in plasma and liver) and proteomics on
PR:PROJECT_SUMMARY               	the livers of mice fed the two soybean oil diets (plus those fed a high coconut
PR:PROJECT_SUMMARY               	oil and Viv chow diet). Our results show that the new high oleic soybean oil
PR:PROJECT_SUMMARY               	induces less obesity and adiposity than conventional soybean oil, but can cause
PR:PROJECT_SUMMARY               	hepatomegaly and liver dysfunction. Metabolomic analysis reveals that the
PR:PROJECT_SUMMARY               	hepatic and plasma metabolic profiles differ considerably between the two
PR:PROJECT_SUMMARY               	soybean oils. Hepatic C18 oxylipin metabolites of omega-6 (ω6) and omega-3
PR:PROJECT_SUMMARY               	(ω3) fatty acids (linoleic and α-linolenic acid, respectively) in the
PR:PROJECT_SUMMARY               	cytochrome P450/soluble epoxide hydrolase pathway were found to correlate
PR:PROJECT_SUMMARY               	positively with obesity.
PR:INSTITUTE                     	University of California, Riverside
PR:DEPARTMENT                    	Cell Biology and Neuroscience
PR:LAST_NAME                     	Sladek
PR:FIRST_NAME                    	Frances
PR:ADDRESS                       	2115 Biological Sciences Building,University of California, Riverside, CA
PR:ADDRESS                       	92521-0314
PR:EMAIL                         	frances.sladek@ucr.edu
PR:PHONE                         	951-827-2264
#STUDY
ST:STUDY_TITLE                   	Omega-6 and omega-3 oxylipins are implicated in soybean oil-induced obesity in
ST:STUDY_TITLE                   	mice (part IV)
ST:STUDY_SUMMARY                 	In this study we have compared the metabolic effects of conventional soybean oil
ST:STUDY_SUMMARY                 	to those of genetically modified Plenish soybean oil, that is low in linoleic
ST:STUDY_SUMMARY                 	acid and high in oleic acid. This work builds on our previous study showing that
ST:STUDY_SUMMARY                 	soybean oil, rich in polyunsaturated fats, is more obesogenic and diabetogenic
ST:STUDY_SUMMARY                 	than coconut oil, rich in saturated fats (PMID: 26200659). Here, in order to
ST:STUDY_SUMMARY                 	elucidate the mechanisms responsible for soybean oil induced obesity, we have
ST:STUDY_SUMMARY                 	performed the first ever metabolomics (in plasma and liver) and proteomics on
ST:STUDY_SUMMARY                 	the livers of mice fed the two soybean oil diets (plus those fed a high coconut
ST:STUDY_SUMMARY                 	oil and Viv chow diet). Our results show that the new high oleic soybean oil
ST:STUDY_SUMMARY                 	induces less obesity and adiposity than conventional soybean oil, but can cause
ST:STUDY_SUMMARY                 	hepatomegaly and liver dysfunction. Metabolomic analysis reveals that the
ST:STUDY_SUMMARY                 	hepatic and plasma metabolic profiles differ considerably between the two
ST:STUDY_SUMMARY                 	soybean oils. Hepatic C18 oxylipin metabolites of omega-6 (ω6) and omega-3
ST:STUDY_SUMMARY                 	(ω3) fatty acids (linoleic and α-linolenic acid, respectively) in the
ST:STUDY_SUMMARY                 	cytochrome P450/soluble epoxide hydrolase pathway were found to correlate
ST:STUDY_SUMMARY                 	positively with obesity.
ST:INSTITUTE                     	University of California, Davis
ST:DEPARTMENT                    	Genome and Biomedical Sciences Facility
ST:LABORATORY                    	WCMC Metabolomics Core
ST:LAST_NAME                     	Fiehn
ST:FIRST_NAME                    	Oliver
ST:ADDRESS                       	1315 Genome and Biomedical Sciences Facility, 451 Health Sciences Drive, Davis,
ST:ADDRESS                       	CA 95616
ST:EMAIL                         	ofiehn@ucdavis.edu
ST:PHONE                         	(530) 754-8258
#SUBJECT
SU:SUBJECT_TYPE                  	Animal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
SU:GENOTYPE_STRAIN               	C57/BL6N
SU:GENDER                        	Male
SU:ANIMAL_HOUSING                	SPF facility
SU:ANIMAL_LIGHT_CYCLE            	12:12 h light-dark cycle
SU:ANIMAL_FEED                   	Ad libitum
SU:ANIMAL_WATER                  	Ad libitum
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	PM D4-18 e1	140715blvsa26_1	GROUP_DESCRIPTION:HFD | TIME_POINT:24 weeks	
SUBJECT_SAMPLE_FACTORS           	PM D4-18 e4	140715blvsa21_1	GROUP_DESCRIPTION:HFD | TIME_POINT:24 weeks	
SUBJECT_SAMPLE_FACTORS           	PM D4-16 e3	140715blvsa25_1	GROUP_DESCRIPTION:HFD | TIME_POINT:24 weeks	
SUBJECT_SAMPLE_FACTORS           	PM D4-17 e3	140715blvsa09_1	GROUP_DESCRIPTION:HFD | TIME_POINT:24 weeks	
SUBJECT_SAMPLE_FACTORS           	PM D4-16 e1	140715blvsa12_1	GROUP_DESCRIPTION:HFD | TIME_POINT:24 weeks	
SUBJECT_SAMPLE_FACTORS           	PM D4-16 e4	140715blvsa03_1	GROUP_DESCRIPTION:HFD | TIME_POINT:24 weeks	
SUBJECT_SAMPLE_FACTORS           	PM D4-16 e2	140715blvsa04_1	GROUP_DESCRIPTION:HFD | TIME_POINT:24 weeks	
SUBJECT_SAMPLE_FACTORS           	PM D4-17 e2	140715blvsa01_1	GROUP_DESCRIPTION:HFD | TIME_POINT:24 weeks	
SUBJECT_SAMPLE_FACTORS           	PM D3-18 e4	140715blvsa05_1	GROUP_DESCRIPTION:LA-HFD | TIME_POINT:24 weeks	
SUBJECT_SAMPLE_FACTORS           	PM D3-17 e2	140715blvsa08_1	GROUP_DESCRIPTION:LA-HFD | TIME_POINT:24 weeks	
SUBJECT_SAMPLE_FACTORS           	PM D3-17 e3	140715blvsa19_1	GROUP_DESCRIPTION:LA-HFD | TIME_POINT:24 weeks	
SUBJECT_SAMPLE_FACTORS           	PM D3-17 e1	140715blvsa20_1	GROUP_DESCRIPTION:LA-HFD | TIME_POINT:24 weeks	
SUBJECT_SAMPLE_FACTORS           	PM D3-18 e1	140715blvsa22_1	GROUP_DESCRIPTION:LA-HFD | TIME_POINT:24 weeks	
SUBJECT_SAMPLE_FACTORS           	PM D3-18 e2	140715blvsa27_1	GROUP_DESCRIPTION:LA-HFD | TIME_POINT:24 weeks	
SUBJECT_SAMPLE_FACTORS           	PM D3-17 e4	140715blvsa31_1	GROUP_DESCRIPTION:LA-HFD | TIME_POINT:24 weeks	
SUBJECT_SAMPLE_FACTORS           	PM D3-18 e3	140715blvsa34_1	GROUP_DESCRIPTION:LA-HFD | TIME_POINT:24 weeks	
SUBJECT_SAMPLE_FACTORS           	PM PL-4 e3	140715blvsa23_1	GROUP_DESCRIPTION:PL-HFD | TIME_POINT:24 weeks	
SUBJECT_SAMPLE_FACTORS           	PM PL-5 e2	140715blvsa29_1	GROUP_DESCRIPTION:PL-HFD | TIME_POINT:24 weeks	
SUBJECT_SAMPLE_FACTORS           	PM PL-6 e4	140715blvsa16_1	GROUP_DESCRIPTION:PL-HFD | TIME_POINT:24 weeks	
SUBJECT_SAMPLE_FACTORS           	PM PL-5 e4	140715blvsa17_1	GROUP_DESCRIPTION:PL-HFD | TIME_POINT:24 weeks	
SUBJECT_SAMPLE_FACTORS           	PM PL-6 e1	140715blvsa14_1	GROUP_DESCRIPTION:PL-HFD | TIME_POINT:24 weeks	
SUBJECT_SAMPLE_FACTORS           	PM PL-5 e1	140715blvsa15_1	GROUP_DESCRIPTION:PL-HFD | TIME_POINT:24 weeks	
SUBJECT_SAMPLE_FACTORS           	PM PL-5 e3	140715blvsa07_1	GROUP_DESCRIPTION:PL-HFD | TIME_POINT:24 weeks	
SUBJECT_SAMPLE_FACTORS           	PM PL-4 e4	140715blvsa13_1	GROUP_DESCRIPTION:PL-HFD | TIME_POINT:24 weeks	
SUBJECT_SAMPLE_FACTORS           	Viv-6	140715blvsa30_1	GROUP_DESCRIPTION:Viv chow | TIME_POINT:24 weeks	
SUBJECT_SAMPLE_FACTORS           	Viv-8	140715blvsa32_1	GROUP_DESCRIPTION:Viv chow | TIME_POINT:24 weeks	
SUBJECT_SAMPLE_FACTORS           	Viv-5	140715blvsa18_1	GROUP_DESCRIPTION:Viv chow | TIME_POINT:24 weeks	
SUBJECT_SAMPLE_FACTORS           	Viv-4	140715blvsa28_1	GROUP_DESCRIPTION:Viv chow | TIME_POINT:24 weeks	
SUBJECT_SAMPLE_FACTORS           	Viv-2	140715blvsa10_1	GROUP_DESCRIPTION:Viv chow | TIME_POINT:24 weeks	
SUBJECT_SAMPLE_FACTORS           	Viv-7	140715blvsa11_1	GROUP_DESCRIPTION:Viv chow | TIME_POINT:24 weeks	
SUBJECT_SAMPLE_FACTORS           	Viv-1	140715blvsa02_1	GROUP_DESCRIPTION:Viv chow | TIME_POINT:24 weeks	
SUBJECT_SAMPLE_FACTORS           	Viv-9	140715blvsa06_1	GROUP_DESCRIPTION:Viv chow | TIME_POINT:24 weeks	
#COLLECTION
CO:COLLECTION_SUMMARY            	Liver tissue from mice on the diets for 24 weeks for metabolomic analysis was
CO:COLLECTION_SUMMARY            	collected, rinsed in cold PBS, excess fluid was blotted with a kim-wipe and
CO:COLLECTION_SUMMARY            	tissue was immediately snap frozen in liquid nitrogen before storage at -80°C.
CO:COLLECTION_SUMMARY            	Blood was collected by cardiac puncture and centrifuged at 9 rcf for 5 min at
CO:COLLECTION_SUMMARY            	4°C. Plasma was stored immediately at -20°C.
#TREATMENT
TR:TREATMENT_SUMMARY             	Male C57/BL6N mice weaned at 3weeks of age were randomly assigned to one of the
TR:TREATMENT_SUMMARY             	four diets: 1) VIV chow: normal rodent chow, low in fat and high in fiber 2)
TR:TREATMENT_SUMMARY             	HFD: 40 kcal% coconut oil 3) LA-HFD: 40 kcal% total fat soybean oil diet (21
TR:TREATMENT_SUMMARY             	kcal% from coconut oil and 19 kcal% from soybean oil) 4) PL-HFD: 40 kcal% total
TR:TREATMENT_SUMMARY             	fat Plenish oil diet (21 kcal% from coconut oil and 19 kcal% from Plenish oil)
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	1. Switch on bath to pre-cool at –20°C (±2°C validity temperature range) 2.
SP:SAMPLEPREP_SUMMARY            	Gently rotate or aspirate the blood samples for about 10s to obtain a
SP:SAMPLEPREP_SUMMARY            	homogenised sample. 3. Aliquot 30μl of plasma sample to a 1.0 mL extraction
SP:SAMPLEPREP_SUMMARY            	solution. The extraction solution has to be prechilled using the ThermoElectron
SP:SAMPLEPREP_SUMMARY            	Neslab RTE 740 cooling bath set to -20°C. 4. Vortex the sample for about 10s
SP:SAMPLEPREP_SUMMARY            	and shake for 5 min at 4°C using the Orbital Mixing Chilling/Heating Plate. If
SP:SAMPLEPREP_SUMMARY            	you are using more than one sample, keep the rest of the sample on ice (chilled
SP:SAMPLEPREP_SUMMARY            	at <0°C with sodium chloride). 5. Centrifuge samples for 2min at 14000 rcf
SP:SAMPLEPREP_SUMMARY            	using the centrifuge Eppendorf 5415 D. 6. Aliquot two 450μL portions of the
SP:SAMPLEPREP_SUMMARY            	supernatant. One for analysis and one for a backup sample. Store the backup
SP:SAMPLEPREP_SUMMARY            	aliquot in -20°C freezer. 7. Evaporate one 450μL aliquots of the sample in the
SP:SAMPLEPREP_SUMMARY            	Labconco Centrivap cold trap concentrator to complete dryness. 8. The dried
SP:SAMPLEPREP_SUMMARY            	aliquot is then re-suspended with 450 μL 50% acetonitrile (degassed as given
SP:SAMPLEPREP_SUMMARY            	above). 9. Centrifuged for 2 min at 14000 rcf using the centrifuge Eppendorf
SP:SAMPLEPREP_SUMMARY            	5415. 10. Remove supernatant to a new Eppendorf tube. 11. Evaporate the
SP:SAMPLEPREP_SUMMARY            	supernatant to dryness in the Labconco Centrivap cold trap concentrator. 12.
SP:SAMPLEPREP_SUMMARY            	Submit to derivatization.
SP:SAMPLEPREP_PROTOCOL_FILENAME  	SOP_Sample_preparation_of_blood_plasma_or_serum_samples_for_GCTOF_analysis.pdf
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Agilent 6890N
CH:COLUMN_NAME                   	Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um)
CH:COLUMN_NAME                   	0.25 μm film made of 95% dimethyl/5%diphenylpolysiloxane)
CH:FLOW_RATE                     	1 ml/min
CH:COLUMN_TEMPERATURE            	50 - 330°C
CH:COLUMN_PRESSURE               	7.7 PSI (initial condition)
CH:INJECTION_TEMPERATURE         	50°C ramped to 250°C by 12°C/s
CH:SAMPLE_INJECTION              	0.5 uL
CH:OVEN_TEMPERATURE              	50°C for 1 min, then ramped at 20°C/min to 330°C, held constant for 5 min
CH:TRANSFERLINE_TEMPERATURE      	230°C
CH:WASHING_BUFFER                	Ethyl Acetate
CH:SAMPLE_LOOP_SIZE              	30 m length x 0.25 mm internal diameter
CH:RANDOMIZATION_ORDER           	Excel generated
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
AN:DETECTOR_TYPE                 	TOF
AN:SOFTWARE_VERSION              	Chromatof
AN:DATA_FORMAT                   	.netcdf
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Varian 210-MS GC Ion Trap
MS:INSTRUMENT_TYPE               	GC Ion Trap
MS:MS_TYPE                       	EI
MS:ION_MODE                      	POSITIVE
MS:ION_SOURCE_TEMPERATURE        	250°C
MS:IONIZATION_ENERGY             	70eV
MS:MASS_ACCURACY                 	Nominal
MS:SCAN_RANGE_MOVERZ             	85-500
MS:SCANNING_CYCLE                	17 Hz
MS:SCANNING_RANGE                	80-500 Da
MS:SKIMMER_VOLTAGE               	1850
MS:MS_RESULTS_FILE               	ST000658_AN001287_Results.txt	UNITS:Counts
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	Counts
MS_METABOLITE_DATA_START
Samples	140715blvsa26_1	140715blvsa21_1	140715blvsa25_1	140715blvsa09_1	140715blvsa12_1	140715blvsa03_1	140715blvsa04_1	140715blvsa01_1	140715blvsa05_1	140715blvsa08_1	140715blvsa19_1	140715blvsa20_1	140715blvsa22_1	140715blvsa27_1	140715blvsa31_1	140715blvsa34_1	140715blvsa23_1	140715blvsa29_1	140715blvsa16_1	140715blvsa17_1	140715blvsa14_1	140715blvsa15_1	140715blvsa07_1	140715blvsa13_1	140715blvsa30_1	140715blvsa32_1	140715blvsa18_1	140715blvsa28_1	140715blvsa10_1	140715blvsa11_1	140715blvsa02_1	140715blvsa06_1
Factors	GROUP_DESCRIPTION:HFD | TIME_POINT:24 weeks	GROUP_DESCRIPTION:HFD | TIME_POINT:24 weeks	GROUP_DESCRIPTION:HFD | TIME_POINT:24 weeks	GROUP_DESCRIPTION:HFD | TIME_POINT:24 weeks	GROUP_DESCRIPTION:HFD | TIME_POINT:24 weeks	GROUP_DESCRIPTION:HFD | TIME_POINT:24 weeks	GROUP_DESCRIPTION:HFD | TIME_POINT:24 weeks	GROUP_DESCRIPTION:HFD | TIME_POINT:24 weeks	GROUP_DESCRIPTION:LA-HFD | TIME_POINT:24 weeks	GROUP_DESCRIPTION:LA-HFD | TIME_POINT:24 weeks	GROUP_DESCRIPTION:LA-HFD | TIME_POINT:24 weeks	GROUP_DESCRIPTION:LA-HFD | TIME_POINT:24 weeks	GROUP_DESCRIPTION:LA-HFD | TIME_POINT:24 weeks	GROUP_DESCRIPTION:LA-HFD | TIME_POINT:24 weeks	GROUP_DESCRIPTION:LA-HFD | TIME_POINT:24 weeks	GROUP_DESCRIPTION:LA-HFD | TIME_POINT:24 weeks	GROUP_DESCRIPTION:PL-HFD | TIME_POINT:24 weeks	GROUP_DESCRIPTION:PL-HFD | TIME_POINT:24 weeks	GROUP_DESCRIPTION:PL-HFD | TIME_POINT:24 weeks	GROUP_DESCRIPTION:PL-HFD | TIME_POINT:24 weeks	GROUP_DESCRIPTION:PL-HFD | TIME_POINT:24 weeks	GROUP_DESCRIPTION:PL-HFD | TIME_POINT:24 weeks	GROUP_DESCRIPTION:PL-HFD | TIME_POINT:24 weeks	GROUP_DESCRIPTION:PL-HFD | TIME_POINT:24 weeks	GROUP_DESCRIPTION:Viv chow | TIME_POINT:24 weeks	GROUP_DESCRIPTION:Viv chow | TIME_POINT:24 weeks	GROUP_DESCRIPTION:Viv chow | TIME_POINT:24 weeks	GROUP_DESCRIPTION:Viv chow | TIME_POINT:24 weeks	GROUP_DESCRIPTION:Viv chow | TIME_POINT:24 weeks	GROUP_DESCRIPTION:Viv chow | TIME_POINT:24 weeks	GROUP_DESCRIPTION:Viv chow | TIME_POINT:24 weeks	GROUP_DESCRIPTION:Viv chow | TIME_POINT:24 weeks
xylulose NIST	533	383	49	166	303	378	330	173	389	376	524	77	521	507	417	360	585	612	440	280	529	399	452	549	354	418	82	505	432	381	470	364
xylose	861	1428	1140	1108	815	999	1019	1108	547	1463	1165	1662	2743	1770	1784	1021	1496	1993	1024	1156	1624	2236	1412	1332	1757	2868	3798	3424	7394	2942	2709	2026
xylitol	568	438	383	443	239	463	437	324	480	449	348	417	358	552	398	466	308	474	379	570	459	592	736	454	360	351	439	664	397	355	643	351
valine	105614	94371	142660	143849	131183	109096	92324	151555	204742	110441	175483	149666	152186	128962	113055	98923	116224	128080	108048	76046	130650	92433	90725	160714	71969	61893	92344	85616	141349	92796	114526	102490
uric acid	3828	1615	4086	2615	1031	3213	3318	2988	5548	7462	7594	4528	3873	4925	7372	3640	2236	10298	3853	6676	6789	7870	7379	3833	349	1775	450	1049	4396	700	5263	2516
urea	642662	419140	489963	600748	383187	454465	539277	478644	339844	640803	658573	612041	677904	565012	556482	378453	533226	659680	608763	306766	644379	630838	349866	754865	450969	527050	379661	405674	611019	477737	584146	533214
uracil	909	528	599	650	479	478	375	548	908	572	541	563	371	587	566	1010	431	774	492	358	678	434	646	771	435	660	526	739	1049	736	533	682
tyrosine	24184	25567	53522	53432	49361	48259	46352	49356	143436	45279	73795	51361	46181	43397	25449	38797	51920	51582	35826	21895	59876	58466	36841	65944	20514	13300	18801	13761	38237	17378	33032	25075
tryptophan	6862	11261	53069	34283	28766	60948	26621	42331	91304	69622	83640	59356	20524	28156	7422	4947	42542	32285	39567	31089	63460	52732	37928	73917	19101	5905	16269	4742	50472	10112	43500	37317
trans-4-hydroxyproline	3302	1952	3109	3031	2548	3243	1998	2946	5473	3818	3934	4275	3093	2806	3201	2935	2411	3204	2920	1986	4462	3124	4133	4317	2134	2567	2211	2218	3936	2343	3525	2394
tocopherol alpha-	2177	1426	2260	2075	1138	1486	1670	1845	1727	3248	3044	2649	2328	2027	2340	1683	2229	1649	2877	1636	4101	1510	1878	3605	121	386	98	80	519	112	462	108
thymine	266	290	188	184	189	255	215	124	372	139	221	281	241	229	216	468	231	225	170	153	289	200	247	125	123	287	207	240	362	250	209	179
thymidine	573	816	395	371	357	543	285	224	912	395	394	482	685	372	344	955	626	722	358	390	727	758	495	459	237	445	551	607	1019	433	464	529
threonine	25512	17104	33211	37118	32939	29057	28219	32582	39845	32479	37630	34901	39846	28998	25007	16664	29661	23007	28308	10401	33199	25957	19490	44808	11261	12313	17773	12366	25001	13077	25165	12626
threonic acid	6222	5056	5827	8512	3771	3894	4799	5888	4282	8531	8780	8404	4349	4946	6991	3529	5505	7172	5992	4633	10447	6588	7457	9907	5773	9365	8246	7074	8506	6891	9473	6735
taurine	1845	2611	4630	5889	3353	3986	4135	6075	11363	9757	7810	18949	3968	3620	3142	2037	2251	3106	4278	3047	8371	2595	4630	8297	1525	1558	2211	2935	6815	3176	5174	7415
tartaric acid	303	715	609	1126	488	113	419	413	1050	748	1785	403	267	968	358	198	246	722	139	108	658	104	72	459	55	100	136	146	65	101	135	92
sucrose	321	138	169	133	54	91	592	51	136	141	57	132	182	71	161	49	106	61	64	57	66	45	143	95	33	120	155	140	258	67	100	193
succinic acid	10231	3757	9278	8472	3633	6407	8734	10007	13238	18862	18289	17304	10824	11693	14780	7544	6412	20582	10503	9132	20060	14895	17151	19104	4476	12157	4845	8587	13129	8753	10646	10836
stearic acid	214353	209049	155577	195528	175428	170527	175570	156460	156343	195464	229657	177934	203538	161521	167780	247819	204957	190006	207752	162028	140231	194384	204427	193994	174934	179856	213046	139946	178208	139544	270512	231805
sorbitol	2155	1109	1256	1648	1036	1163	1367	1565	1795	1838	2478	2449	1968	1514	1656	1474	1109	2344	1375	1169	2609	2248	1814	2623	2070	1336	2420	1250	1796	2433	1931	1778
shikimic acid	1748	1699	632	1109	415	938	1555	706	549	616	327	253	1055	1415	780	758	1580	1042	1474	2800	445	2321	1225	217	2208	2286	1775	1198	2699	1964	2142	1237
serine	28556	21761	37402	40967	32239	35091	27605	29134	75178	32385	36891	35426	35090	29365	26974	37182	24281	23980	29768	13567	39628	29650	29738	38890	13240	18198	18759	13701	26240	17731	24787	16185
saccharic acid	158	170	266	149	163	197	221	289	100	219	372	545	265	186	328	127	194	325	229	256	246	200	284	242	231	310	244	258	353	239	360	284
ribose	308	298	317	274	203	282	184	249	370	376	392	317	342	298	285	195	327	244	154	165	339	296	420	357	203	268	270	368	354	218	406	323
ribitol	257	187	296	290	224	635	553	844	640	269	197	123	368	237	320	262	91	319	189	277	396	291	337	258	99	228	225	222	312	151	1242	174
pyruvic acid	6270	5196	2650	6451	2325	7145	1044	1554	3370	1883	7094	5760	5457	644	2633	2602	1735	656	3623	697	8059	4794	4767	10167	237	35	329	245	419	510	705	193
pyrophosphate	4520	3917	3671	2042	3020	1632	2044	2158	1799	1477	3477	4602	4837	5888	3373	2918	3155	3909	3460	2188	2569	2119	2033	2377	3835	3719	3399	4117	2642	4953	1608	3901
pseudo uridine	1391	991	1145	1160	673	999	837	1066	868	830	1062	934	1304	807	1082	820	1235	1032	994	1045	1466	1348	1235	880	740	1117	1373	983	1163	1116	1047	1267
propane-1,3-diol NIST	1556	1372	1975	1679	1456	1658	1380	1470	1516	2009	2269	2125	1612	1561	1967	1671	1720	1686	1839	1590	2139	1860	1596	2218	1396	2062	1464	1342	1608	1479	1670	1609
proline	2665	6105	16413	51933	45369	22124	32860	45779	147051	35643	52769	25998	8377	13920	2582	4580	1660	782	14497	3316	46732	9831	19993	40846	657	242	2239	529	38133	3366	19844	5995
pipecolinic acid	240	394	234	868	352	327	468	453	340	470	476	559	684	240	431	209	120	162	504	292	884	317	521	445	841	250	808	909	3759	1787	754	1290
phosphate	228915	159808	172578	184979	111543	187514	138412	128860	168738	171498	174685	149570	204696	145390	168296	168582	139136	159111	175778	95381	186540	155528	169177	223669	93168	151917	116232	122440	161933	125123	141413	145050
phenylethylamine	230	39	114	231	92	117	101	104	987	137	99	213	187	118	51	409	173	103	100	163	194	199	329	81	203	92	138	185	473	131	291	228
phenylalanine	14805	8291	17790	18104	13035	17145	11256	16734	34974	17125	20605	18804	19286	16884	12576	17013	14256	16179	12760	11090	19726	14667	14618	23565	8358	11274	11323	8750	18120	12033	15630	12798
pelargonic acid	7852	7054	5839	5675	6328	5802	5894	5471	6553	6850	5712	7457	6138	7291	5020	6836	5941	6556	5985	5826	7135	5830	6064	8009	4921	6906	5617	3988	5352	3878	5787	4594
parabanic acid NIST	1855	1360	1478	432	652	376	338	413	355	260	872	1029	1561	1134	2442	1556	1568	2828	681	716	614	796	412	699	2516	2729	2117	3029	633	1439	798	1250
palmitoleic acid	28403	17234	10140	39798	9704	18813	20537	28024	10878	10710	7130	12535	36813	14645	14366	36102	22163	15971	13808	12196	10434	21357	13887	8670	6669	15586	7737	7539	8017	12315	14302	10049
palmitic acid	47556	39207	29110	43903	30244	33115	33013	32160	28329	31875	37499	35837	45217	32300	32757	51571	40657	37472	36216	29178	28495	40200	37814	32379	29520	37752	35145	27471	31213	28799	43902	36973
oxoproline	67556	37953	71506	61911	49478	60827	44088	59746	108474	85904	87445	107025	60401	57867	66030	62173	41362	49314	62100	39354	89623	49323	60883	92876	32606	46872	42409	37827	64469	53561	49542	52035
oxalic acid	62345	45958	41070	20656	24429	19108	12467	19574	11603	11937	22982	35084	56536	38483	69740	53026	67655	100303	26272	29691	19602	26801	15205	22090	71814	80461	56495	86846	17652	1555	18080	32118
ornithine	3802	4824	10948	11633	8589	8198	8402	10859	23915	7986	12609	8337	4914	7601	2449	4496	5562	5109	7345	4489	11057	5407	7265	12536	4253	1864	3915	2356	12839	2959	7514	3993
oleic acid	4018	2468	2393	4957	1230	3277	2217	2942	2418	2042	1754	2560	4598	1964	2762	6020	10297	8900	7149	5483	5034	9273	9941	4842	1506	3495	2345	1952	2517	2423	3273	2131
octadecanol	220	212	146	135	312	255	225	266	230	166	368	902	200	138	1300	1149	191	198	371	297	423	253	314	298	138	1160	364	113	209	263	309	252
N-methylalanine	7473	3565	4128	7053	4403	5853	6641	6265	7078	5209	6012	8170	6597	6819	4473	3628	3120	3395	4771	2635	13752	3526	4731	4731	1745	1520	3373	2652	3772	2459	3004	2727
nicotinic acid	2304	2174	1308	569	1478	157	924	275	627	811	1577	2954	2312	2534	1855	2188	1689	1350	984	1158	876	867	307	1933	3989	2177	1920	1845	1964	958	824	912
nicotinamide	345	207	588	398	153	418	441	455	400	885	836	1041	451	181	931	164	413	304	956	238	646	212	346	475	341	407	303	458	279	411	398	413
N-acetylglycine NIST	562	170	182	193	119	246	159	231	143	144	259	229	501	592	280	338	178	247	294	280	165	435	395	179	195	159	244	201	188	401	257	174
n-acetylglutamate	439	226	442	488	451	518	340	226	700	417	379	280	511	378	562	592	118	153	438	266	623	406	405	742	179	383	242	278	412	624	328	305
myristic acid	121421	94752	40661	141498	58090	55179	94110	92211	54899	40745	42799	53957	111492	80536	54644	108270	69644	58099	55744	33349	44172	58900	55706	46110	16339	27015	11084	16527	22301	21213	26570	20260
myo-inositol	4112	2801	6268	4618	2976	3731	4614	3761	4291	5581	7997	7287	6711	4998	6150	2860	3108	5583	5821	3393	5607	8810	7419	5660	9424	16985	9751	12526	15210	14219	15212	14918
methionine sulfoxide	1326	1192	1485	1749	1514	808	1108	915	1692	1201	1655	1705	1631	1833	1082	1195	1147	1306	1269	530	1486	745	1184	2024	1471	832	1164	945	1926	853	2186	703
methionine	7233	8375	14125	16442	17241	8922	12622	13293	25341	10115	19286	15821	11880	11475	10328	7228	11620	10417	9845	4490	11974	7840	6218	14590	5226	2699	6262	5564	11329	4836	8179	5028
mannose	26257	10538	13750	14198	9456	15403	10064	12959	11997	14276	14368	16046	20429	14571	12560	15278	12033	20853	14308	13469	17422	26179	28904	17961	14450	18023	24193	18715	24506	22537	24759	22754
malic acid	2963	1178	3865	3006	1670	2194	1734	2675	3915	5364	4765	6761	3134	3445	3572	3066	2590	2850	2470	1598	3594	4206	2050	4159	1158	3637	1662	2263	3237	1902	2305	2486
lyxitol	255	462	135	593	440	200	553	844	640	94	819	829	326	937	457	343	655	602	745	407	1453	1080	685	857	792	561	817	783	1320	592	1242	490
lysine	42329	42875	68665	65890	64179	35776	46814	45304	81206	40269	73092	65811	51860	72481	20562	18915	35858	41455	45898	24319	77804	48247	56877	83053	16638	10347	17982	9216	44911	12847	24207	18268
linolenic acid	1253	878	1160	1661	523	4174	778	981	1391	1090	1028	1404	1394	751	1042	2700	3117	2479	2097	1722	1697	2765	2744	1520	429	3956	3335	3177	1276	1027	1077	2983
linoleic acid	1046	839	2437	1313	481	3332	747	879	2811	2314	2239	2985	1166	791	2923	5670	649	500	490	445	405	557	647	269	1705	3297	2828	2581	3454	2954	4415	2587
leucine	86967	59873	117986	79944	92094	81060	67001	114542	165210	85808	146911	123111	125899	100316	84062	86860	82099	93356	91923	67946	121782	69941	72516	126427	50164	42130	66194	61889	123962	77826	82669	82006
lauric acid	161774	137796	45804	182534	81138	57809	148978	117457	68516	43577	47795	64025	143229	129648	60706	124767	75916	61935	58963	29797	46919	54375	54882	46275	2172	2522	2711	2353	2217	1927	2900	1957
lactic acid	349268	239346	500368	428461	296620	364047	383821	477474	524005	347676	678858	576352	179786	327367	556882	353950	256939	439000	453352	258670	560252	490036	486511	662104	210472	388752	200009	253995	438949	341830	358101	412819
lactamide	310	165	434	267	203	140	221	355	425	356	567	540	370	310	563	292	231	400	275	245	418	420	331	461	207	324	139	170	360	218	289	297
isothreonic acid	732	455	934	704	429	713	505	688	495	973	1033	862	725	441	1107	443	820	492	946	384	1319	893	625	882	357	484	479	332	502	396	396	450
isoleucine	45573	28913	64980	60328	50767	52253	33609	65732	93691	46568	76482	62022	66044	56896	42032	45807	50626	51512	41806	36148	55600	40917	42541	74084	28265	31589	36230	33080	57846	40747	50411	46025
isocitric acid	1410	999	1335	1632	796	1259	1029	1099	1252	1571	1863	2298	1744	1427	1434	1150	1524	1150	1391	630	1914	1519	1246	1588	597	1309	1124	1049	1396	1204	1411	1135
hypoxanthine	208	248	132	115	93	136	95	320	170	419	146	287	195	237	298	102	146	911	99	157	423	279	168	475	580	590	176	1585	696	2108	625	2213
hydroxylamine	1018	1109	1347	776	835	407	654	708	953	629	952	811	993	1148	1026	1098	1069	1099	999	948	813	866	696	855	1297	1139	866	744	757	683	490	867
histidine	4747	6317	5324	18351	2239	8605	11238	4232	20370	6801	6166	16347	7826	6326	1962	1918	6537	7189	9864	3449	20530	11873	13919	23325	2717	853	1887	729	5801	1137	8084	4970
hippuric acid	377	730	94	258	655	702	76	175	447	764	295	76	941	347	80	241	667	264	852	452	379	124	130	907	255	434	178	213	323	168	510	230
hexuronic acid	1256	521	762	798	445	953	670	737	833	1178	1329	1291	1223	639	928	487	1215	1982	1318	683	1975	878	996	1508	927	2306	1051	1184	1375	1096	2030	1208
hexitol	1120	964	1602	1706	488	1191	773	941	1027	1512	1500	1240	1503	1472	1268	864	977	1147	1202	826	1724	1550	1308	1750	300	1169	768	969	648	885	1218	1439
heptadecanoic acid	2803	2385	2076	2278	1984	2175	1885	1898	2475	2686	3025	2637	2491	1882	2172	3177	2891	2955	3008	2346	2300	2696	3094	3245	2248	2616	2995	1968	2337	1998	3288	2871
glycolic acid	5003	3268	3546	3069	3103	3164	2471	3255	4440	5202	4489	5074	3647	3611	3930	4016	3207	3947	3787	2442	3500	4894	4012	4299	3797	5616	4406	3612	6674	3712	5136	3228
glycine	32185	23174	30381	90613	43773	59836	56720	72921	77904	67178	47495	44194	38003	27257	30945	37625	21943	26514	52549	30613	60470	47681	66198	56837	18111	17528	33983	18001	82806	44870	78184	51147
glycerol-alpha-phosphate	1527	839	1360	1372	837	1002	1015	1248	1869	2091	1980	3620	1568	1234	1830	993	753	1370	878	1457	1886	1296	1221	1877	467	917	700	1223	1015	844	1127	1165
glycerol	178364	196369	216675	299332	151536	300124	229730	227594	246790	163330	193468	183794	223719	164279	228964	291511	251680	205873	207215	110772	239279	213173	199429	174310	82652	178767	88448	85879	104127	155985	127994	111479
glyceric acid	1954	1391	1958	2428	844	1842	1159	1563	2322	2437	2227	2544	2121	2214	1688	1630	1492	1934	1727	991	3220	2132	2209	2978	725	856	871	825	1603	573	1071	1122
glutaric acid	142	86	148	131	92	112	122	169	200	144	183	155	197	167	199	148	96	196	144	183	185	134	124	264	101	174	108	188	155	77	221	168
glutamine	46989	39302	86941	121317	42550	78715	71369	117737	121591	96532	153468	93741	53602	74049	38732	29593	57936	65714	82997	38731	107247	66477	110838	104913	29560	21920	31258	19535	106288	29558	72863	61577
glutamic acid	5593	2892	4601	7496	4134	5728	3710	5544	10106	9128	6240	13161	4927	4968	5184	6014	3224	4053	4153	1951	5355	4054	3399	7351	3151	2371	5188	3928	7535	3525	3462	7067
glucose-6-phosphate	715	229	648	557	391	408	412	302	627	912	1165	1465	275	293	598	355	202	310	279	325	450	279	228	360	272	408	305	418	323	355	330	422
glucose	1056701	782173	935189	1080912	607315	955549	1061170	1005827	832155	1091004	1064076	836542	1066422	1198223	1145868	745027	966529	1228131	1012355	1201166	1096477	1481209	1168913	970298	825281	1204200	869493	791070	1545274	977979	1210223	1022236
glucoheptulose	1011	472	577	656	463	520	544	666	857	1144	1233	1089	1081	1128	944	486	579	748	727	297	1003	876	570	1456	431	492	462	518	755	316	478	432
gamma-aminobutyric acid	1040	514	747	411	266	193	237	393	1155	351	555	786	946	392	1252	848	1001	1223	286	202	300	300	158	391	1023	1166	1371	1728	330	807	277	604
fumaric acid	446	340	385	870	382	690	425	1115	1029	1357	673	839	383	487	457	434	255	225	414	282	980	785	696	864	168	407	275	188	576	500	836	598
fucose	196	270	341	328	311	274	181	311	362	273	397	614	365	320	393	275	314	231	294	172	292	439	442	464	193	401	247	404	375	429	539	346
fructose	6919	1975	3561	3483	1708	2426	2217	2325	7136	7831	4660	4345	3645	5396	3437	4334	1972	3066	3647	1396	7176	4462	5080	9387	1350	3110	1988	1671	4243	1895	2958	2335
dodecanoic acid, isopropanol ester NIST	122	229	195	274	90	202	113	149	157	110	87	287	135	69	76	235	204	185	206	66	274	138	152	262	245	257	190	222	299	323	191	200
diacetone alcohol NIST	4508	4987	5338	5491	4507	4834	3050	2012	5628	3910	5729	2655	4288	3491	4705	3024	4532	4381	3739	3191	3181	4763	4378	5558	2875	3611	2735	2702	2699	2554	2458	3211
cystine	667	2041	650	2900	2155	1033	2922	2964	834	2145	2944	2412	404	642	508	152	1747	1177	1262	1280	3030	1633	1651	2578	1834	331	1948	846	4361	883	4335	2968
cysteine	1155	1102	785	1722	1042	3892	1565	2464	1699	2957	4251	7596	713	644	2224	3585	1112	2088	1036	1783	2490	1324	1270	2781	632	941	1087	1038	2060	1019	1869	1819
creatinine	2472	2462	4731	12759	7224	7555	7072	9176	10404	8738	9144	5230	5068	4542	3944	2673	3916	5390	6458	3167	9641	8394	11603	7105	3356	4239	7105	6409	17113	8446	13325	9122
conduritol-beta-epoxide minor	264	177	210	149	138	172	151	133	187	175	252	252	228	120	224	148	156	221	190	170	228	246	183	298	538	461	537	765	1470	442	1206	535
citrulline	596	684	1028	965	830	702	728	850	993	998	1074	1170	865	773	592	602	989	762	651	586	1206	883	734	1047	443	472	451	592	1141	715	870	847
citric acid	77259	39646	70028	89604	44008	58779	51238	69571	61444	82808	87204	95452	97707	85647	72869	76107	93924	74557	71954	37851	101769	101630	66705	89540	44371	91024	64293	57207	85439	64656	74758	67254
cholesterol	310484	238323	231172	259784	188659	176446	207104	224969	249769	277736	247648	227382	252795	254961	225985	236424	204404	228121	261581	202117	459066	220428	224710	386606	143078	128159	111591	77910	160698	105215	137947	135900
capric acid	973	824	442	819	575	518	916	646	581	549	694	772	822	1103	551	848	597	497	587	363	567	383	405	699	225	259	352	209	342	181	299	282
beta-sitosterol	308	165	575	346	201	458	272	167	632	454	372	435	202	295	364	339	389	208	384	271	802	253	422	459	582	427	277	263	362	316	364	480
benzoic acid	3504	2939	2724	2748	2934	2362	2751	2487	2752	2936	3277	3218	3383	3016	3481	3005	3359	3161	3076	2196	2790	3251	2588	3464	3227	3248	3535	2864	3371	2784	3336	3026
aspartic acid	2354	2289	1777	4701	2119	2468	2033	2882	2973	2790	2756	4873	2235	2674	2333	1517	2303	1675	2099	922	4003	1844	2268	2306	1933	1153	3594	3004	3146	2621	1919	2785
asparagine	3561	3312	4901	6642	3636	5910	4319	5593	10149	6367	6371	5158	3460	3373	2092	3764	2741	2722	4440	4108	9322	6837	6820	6685	2186	2061	2833	1169	7514	3004	8024	6824
arachidonic acid	1049	742	1807	1205	718	1604	660	1126	1918	1685	1714	1508	1122	950	1739	2247	1068	717	1249	666	1102	669	900	1244	1047	1085	1117	759	1401	969	1067	1090
aminomalonate	2842	1854	2011	1547	1474	993	823	992	1742	1062	1975	2373	2810	1875	2189	2826	2075	2595	1773	1383	1376	2233	1720	1346	2070	2495	2772	1859	1843	1585	1153	1239
alpha-ketoglutarate	2340	737	2927	3172	1261	2307	955	2165	3200	2359	3002	3364	2216	1690	1911	3088	2789	1740	1770	690	2408	2530	883	3342	308	144	314	469	724	302	125	736
Alpha-D-Galactose	339780	371057	259694	473676	205589	326961	604760	306470	238287	262077	210888	233913	322087	599709	403546	213641	438930	298337	405444	754317	240061	684082	354577	238510	475816	579515	343474	275368	563329	409053	544197	254017
alloxanoic acid	57	216	138	122	65	76	115	147	126	75	113	188	137	103	132	138	149	208	74	118	84	101	143	70	275	145	206	248	159	63	113	166
allantoic acid	1009	538	539	517	289	514	303	595	446	499	375	364	835	513	592	592	512	533	571	456	902	763	790	547	528	882	725	563	1089	868	856	903
alanine-alanine	147	216	382	304	300	320	326	269	1493	495	346	260	309	303	253	346	248	339	286	341	409	355	273	448	239	227	319	131	351	286	277	202
alanine	202833	209572	354090	315225	279225	252124	232133	266799	523030	285235	449285	374505	233764	196006	257982	222491	182981	170789	316498	114824	392267	192299	210348	408880	125382	124606	138117	103710	224257	158035	174387	161422
adenosine-5-monophosphate	1059	487	507	764	584	768	736	753	606	641	1012	1963	1088	1965	635	215	486	662	1401	259	825	371	958	308	517	540	918	1391	729	1309	601	2101
aconitic acid	460	416	445	845	277	573	596	553	600	607	742	626	612	556	393	435	428	399	658	275	879	735	555	816	377	546	456	430	1185	304	742	432
acetophenone NIST	1995	2264	1884	1808	1947	1691	2242	2242	1422	1520	3915	3288	2152	1942	2223	1625	3170	1806	2890	2353	2591	2083	1686	2107	2515	1867	2868	2446	2040	1930	2072	2361
6-deoxyglucose	733	640	687	713	402	501	478	528	3207	547	651	690	777	1046	598	299	479	966	556	431	710	1452	1107	461	428	787	495	1020	894	717	842	680
4-hydroxybutyric acid	428	302	448	499	250	388	293	413	438	497	476	419	598	398	481	407	372	691	561	308	698	357	757	475	212	688	166	284	277	568	187	443
3-ureidopropionate	174	158	310	261	120	163	161	75	489	159	264	635	200	144	151	238	176	250	126	183	337	244	262	273	116	156	193	189	238	170	181	336
3-hydroxybutyric acid	37528	5171	12282	28235	5944	10112	29410	27498	12279	29383	20606	19960	36919	40765	24248	19667	13440	27783	15197	31618	14968	44381	81813	16510	4237	19021	12337	15182	16046	15832	20151	23866
3,6-anhydro-D-galactose	2557	742	1816	1326	1442	1059	1305	984	2452	2122	2516	2313	1807	1707	1758	1172	1191	1171	2019	870	1577	1681	1558	2621	676	1065	1035	601	1584	661	1234	1082
2-ketoisocaproic acid	2567	1399	6027	2730	1744	3024	1386	3335	4208	2720	5411	4491	2922	2297	2482	2678	4895	3726	3176	2697	4042	3431	2789	3426	1693	2086	1951	1671	2151	1938	1497	1822
2-ketoglucose dimethylacetal NIST	74	128	93	236	93	287	198	258	132	178	192	65	70	155	95	229	76	170	99	170	140	265	231	124	311	464	427	356	151	370	253	295
2-hydroxyglutaric acid	533	302	474	609	259	388	93	473	523	586	567	505	503	275	461	463	472	464	461	273	601	451	194	678	201	275	244	276	517	95	428	286
2-hydroxy-2-methylbutanoic acid	756	560	939	1045	501	654	678	984	572	948	1148	1101	928	862	969	534	1153	943	1250	736	1389	771	894	1334	450	452	425	442	471	526	374	548
2-deoxytetronic acid NIST	3800	2456	2526	3128	2237	3111	2211	2702	1854	1616	2095	2280	2629	2901	1771	1582	1875	2641	2464	2189	5370	2826	2846	2689	984	1076	1047	780	1241	1357	890	1049
2-deoxytetronic acid	421	285	361	245	205	267	233	255	172	294	291	287	335	263	226	184	284	267	308	155	303	277	248	319	283	321	315	261	316	345	281	194
2,4-diaminobutyric acid	1553	1215	1704	994	1013	1137	654	1399	782	545	1598	1590	1561	1501	1408	1292	2463	4321	1238	1283	1159	1165	676	1260	1245	939	1012	876	613	599	693	865
2,3-dihydroxybutanoic acid NIST	645	298	288	290	232	437	355	397	313	404	403	515	213	518	379	318	371	422	296	245	447	550	410	414	163	244	178	189	253	174	239	316
1-monoolein	367	340	955	418	391	6579	6286	5984	5913	595	822	818	736	486	654	582	626	564	478	402	445	451	312	649	437	635	585	538	615	454	5799	525
1,5-anhydroglucitol	32544	23007	22843	28858	21581	21487	26104	25826	19600	25389	28192	26932	28539	25642	24447	22918	22729	27452	28151	14154	27091	26648	27075	30625	18122	29563	25186	19328	27659	23076	27221	23724
2,5-dihydroxypyrazine NIST	1754	998	997	1662	1131	881	2023	2775	1631	5401	4577	8423	1565	1328	3906	1001	1200	2471	1342	2704	3382	2610	1935	4213	822	1864	845	1322	1558	1055	2425	1546
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	ret index	quant mz	KEGG id	PubChem id	InChI key
xylulose NIST	553450	173	C00312	439205	LQXVFWRQNMEDEE-PYHARJCCSA-N
xylose	543267	103	C00181	135191	SRBFZHDQGSBBOR-IOVATXLUSA-N
xylitol	567437	217	C00379	6912	HEBKCHPVOIAQTA-NGQZWQHPSA-N
valine	313502	144	C00183	6287	KZSNJWFQEVHDMF-BYPYZUCNSA-N
uric acid	730691	441	C00366	1175	LEHOTFFKMJEONL-UHFFFAOYSA-N
urea	332913	189	C00086	1176	XSQUKJJJFZCRTK-UHFFFAOYSA-N
uracil	385735	241	C00106	1174	ISAKRJDGNUQOIC-UHFFFAOYSA-N
tyrosine	671252	218	C00082	6057	OUYCCCASQSFEME-QMMMGPOBSA-N
tryptophan	780482	202	C00078	6305	QIVBCDIJIAJPQS-VIFPVBQESA-N
trans-4-hydroxyproline	484934	140	C01157	5810	PMMYEEVYMWASQN-DMTCNVIQSA-N
tocopherol alpha-	1066526	237	C00376	638015	NCYCYZXNIZJOKI-OVSJKPMPSA-N
thymine	420133	255	C00178	1135	RWQNBRDOKXIBIV-UHFFFAOYSA-N
thymidine	349402	170	C00214	5789	IQFYYKKMVGJFEH-XLPZGREQSA-N
threonine	409568	218	C00188	6288	AYFVYJQAPQTCCC-GBXIJSLDSA-N
threonic acid	497572	292	C01620	5460407	JPIJQSOTBSSVTP-STHAYSLISA-N
taurine	556690	326	C00245	1123	XOAAWQZATWQOTB-UHFFFAOYSA-N
tartaric acid	534291	292	C00898	444305	FEWJPZIEWOKRBE-JCYAYHJZSA-N
sucrose	915139	271	C00089	5988	CZMRCDWAGMRECN-UGDNZRGBSA-N
succinic acid	370608	247	C00042	1110	KDYFGRWQOYBRFD-UHFFFAOYSA-N
stearic acid	787622	117	C01530	5281	QIQXTHQIDYTFRH-UHFFFAOYSA-N
sorbitol	667922	217	C00794	5780	FBPFZTCFMRRESA-JGWLITMVSA-N
shikimic acid	611100	204	C00493	8742	JXOHGGNKMLTUBP-HSUXUTPPSA-N
serine	395020	218	C00065	5951	MTCFGRXMJLQNBG-REOHCLBHSA-N
saccharic acid	699211	333	C00818	33037	DSLZVSRJTYRBFB-LLEIAEIESA-N
ribose	553135	217	C00121	5779	HMFHBZSHGGEWLO-SOOFDHNKSA-N
ribitol	575497	217	C00474	827	HEBKCHPVOIAQTA-ZXFHETKHSA-N
pyruvic acid	211003	174	C00022	1060	LCTONWCANYUPML-UHFFFAOYSA-N
pyrophosphate	547021	451	C00013	1023	XPPKVPWEQAFLFU-UHFFFAOYSA-N
pseudo uridine	813899	217	C02067	15047	PTJWIQPHWPFNBW-GBNDHIKLSA-N
propane-1,3-diol NIST	214380	177	C02457	10442	YPFDHNVEDLHUCE-UHFFFAOYSA-N
proline	364716	142	C00148	145742	ONIBWKKTOPOVIA-BYPYZUCNSA-N
pipecolinic acid	404121	156		736316	HXEACLLIILLPRG-RXMQYKEDSA-N
phosphate	345365	314	C00009	1004	NBIIXXVUZAFLBC-UHFFFAOYSA-N
phenylethylamine	510327	174	C05332	1001	BHHGXPLMPWCGHP-UHFFFAOYSA-N
phenylalanine	537804	218	C00079	6140	COLNVLDHVKWLRT-QMMMGPOBSA-N
pelargonic acid	399229	117	C01601	8158	FBUKVWPVBMHYJY-UHFFFAOYSA-N
parabanic acid NIST	464991	100	C00802	67126	ZFLIKDUSUDBGCD-UHFFFAOYSA-N
palmitoleic acid	704511	311	C08362	445638	SECPZKHBENQXJG-FPLPWBNLSA-N
palmitic acid	713809	313	C00249	985	IPCSVZSSVZVIGE-UHFFFAOYSA-N
oxoproline	485935	156	C01879	7405	ODHCTXKNWHHXJC-VKHMYHEASA-N
oxalic acid	260513	190	C00209	971	MUBZPKHOEPUJKR-UHFFFAOYSA-N
ornithine	619548	142	C00077	6262	AHLPHDHHMVZTML-BYPYZUCNSA-N
oleic acid	781527	129	C00712	445639	ZQPPMHVWECSIRJ-KTKRTIGZSA-N
octadecanol	755409	327		8221	GLDOVTGHNKAZLK-UHFFFAOYSA-N
N-methylalanine	286855	130	C02721	5288725	GDFAOVXKHJXLEI-VKHMYHEASA-N
nicotinic acid	353934	180	C00253	938	PVNIIMVLHYAWGP-UHFFFAOYSA-N
nicotinamide	469827	179	C00153	936	DFPAKSUCGFBDDF-UHFFFAOYSA-N
N-acetylglycine NIST	356109	174		10972	OKJIRPAQVSHGFK-UHFFFAOYSA-N
n-acetylglutamate	477776	158	C00624	70914	RFMMMVDNIPUKGG-YFKPBYRVSA-N
myristic acid	634414	117	C06424	11005	TUNFSRHWOTWDNC-UHFFFAOYSA-N
myo-inositol	730022	305	C00137	892	CDAISMWEOUEBRE-UHFFFAOYSA-N
methionine sulfoxide	637588	128	C02989	158980	QEFRNWWLZKMPFJ-YGVKFDHGSA-N
methionine	483560	176	C00073	6137	FFEARJCKVFRZRR-BYPYZUCNSA-N
mannose	645856	205	C00159	18950	WQZGKKKJIJFFOK-QTVWNMPRSA-N
malic acid	463180	233	C00711	525	BJEPYKJPYRNKOW-UHFFFAOYSA-N
lyxitol	573587	217	C00532	439255	HEBKCHPVOIAQTA-IMJSIDKUSA-N
lysine	663483	156	C00047	5962	KDXKERNSBIXSRK-YFKPBYRVSA-N
linolenic acid	780376	108	C06427	5280934	DTOSIQBPPRVQHS-PDBXOOCHSA-N
linoleic acid	777414	150	C01595	5280450	OYHQOLUKZRVURQ-HZJYTTRNSA-N
leucine	346101	158	C00123	6106	ROHFNLRQFUQHCH-YFKPBYRVSA-N
lauric acid	547840	117	C02679	3893	POULHZVOKOAJMA-UHFFFAOYSA-N
lactic acid	217657	191	C01432	612	JVTAAEKCZFNVCJ-UHFFFAOYSA-N
lactamide	265698	232		94220	SXQFCVDSOLSHOQ-UHFFFAOYSA-N
isothreonic acid	489385	292	C00639	151152	JPIJQSOTBSSVTP-GBXIJSLDSA-N
isoleucine	359251	158	C00407	6306	AGPKZVBTJJNPAG-WHFBIAKZSA-N
isocitric acid	617338	245	C00451	5318532	ODBLHEXUDAPZAU-ZAFYKAAXSA-N
hypoxanthine	619128	265	C00262	790	FDGQSTZJBFJUBT-UHFFFAOYSA-N
hydroxylamine	253158	146	C00192	787	AVXURJPOCDRRFD-UHFFFAOYSA-N
histidine	663790	154	C00135	6274	HNDVDQJCIGZPNO-YFKPBYRVSA-N
hippuric acid	636836	206	C01586	464	QIAFMBKCNZACKA-UHFFFAOYSA-N
hexuronic acid	667373	160		152867	IAJILQKETJEXLJ-UHFFFAOYSA-N
hexitol	704741	217	C00392	453	FBPFZTCFMRRESA-UHFFFAOYSA-N
heptadecanoic acid	751309	117		10465	KEMQGTRYUADPNZ-UHFFFAOYSA-N
glycolic acid	227636	177	C00160	757	AEMRFAOFKBGASW-UHFFFAOYSA-N
glycine	368707	248	C00037	750	DHMQDGOQFOQNFH-UHFFFAOYSA-N
glycerol-alpha-phosphate	590747	357	C03189	754	AWUCVROLDVIAJX-UHFFFAOYSA-N
glycerol	344466	205	C00116	753	PEDCQBHIVMGVHV-UHFFFAOYSA-N
glyceric acid	377495	189	C00258	439194	RBNPOMFGQQGHHO-UWTATZPHSA-N
glutaric acid	421596	261	C00489	743	JFCQEDHGNNZCLN-UHFFFAOYSA-N
glutamine	600315	156	C00064	5961	ZDXPYRJPNDTMRX-VKHMYHEASA-N
glutamic acid	529100	246	C00025	33032	WHUUTDBJXJRKMK-VKHMYHEASA-N
glucose-6-phosphate	810287	387	C01172	439427	NBSCHQHZLSJFNQ-VFUOTHLCSA-N
glucose	659798	319	C00221	64689	WQZGKKKJIJFFOK-VFUOTHLCSA-N
glucoheptulose	828606	217	C02076	5459879	HSNZZMHEPUFJNZ-SHUUEZRQSA-N
gamma-aminobutyric acid	364801	102	C00334	119	BTCSSZJGUNDROE-UHFFFAOYSA-N
fumaric acid	390016	245	C00122	444972	VZCYOOQTPOCHFL-OWOJBTEDSA-N
fucose	578299	160	C02095	439650	SHZGCJCMOBCMKK-FPRJBGLDSA-N
fructose	639442	307	C02336	439709	RFSUNEUAIZKAJO-ARQDHWQXSA-N
dodecanoic acid, isopropanol ester NIST	536494	200			UJPPXNXOEVDSRW-UHFFFAOYSA-N
diacetone alcohol NIST	208867	115		31256	SWXVUIWOUIDPGS-UHFFFAOYSA-N
cystine	804619	218	C01420	595	LEVWYRKDKASIDU-UHFFFAOYSA-N
cysteine	500158	220	C00097	5862	XUJNEKJLAYXESH-REOHCLBHSA-N
creatinine	502599	115	C00791	588	DDRJAANPRJIHGJ-UHFFFAOYSA-N
conduritol-beta-epoxide minor	675635	318		9989541	ZHMWOVGZCINIHW-SPHYCDKFSA-N
citrulline	621404	157	C00327	9750	RHGKLRLOHDJJDR-BYPYZUCNSA-N
citric acid	617342	273	C00158	311	KRKNYBCHXYNGOX-UHFFFAOYSA-N
cholesterol	1076014	129	C00187	5997	HVYWMOMLDIMFJA-DPAQBDIFSA-N
capric acid	452386	229	C01571	2969	GHVNFZFCNZKVNT-UHFFFAOYSA-N
beta-sitosterol	1128225	129	C01753	222284	KZJWDPNRJALLNS-VJSFXXLFSA-N
benzoic acid	338990	179	C00180	243	WPYMKLBDIGXBTP-UHFFFAOYSA-N
aspartic acid	480387	232	C00049	5960	CKLJMWTZIZZHCS-REOHCLBHSA-N
asparagine	553078	188	C00152	6267	DCXYFEDJOCDNAF-REOHCLBHSA-N
arachidonic acid	834339	91	C00219	444899	YZXBAPSDXZZRGB-DOFZRALJSA-N
aminomalonate	455754	218	C00872	100714	JINBYESILADKFW-UHFFFAOYSA-N
alpha-ketoglutarate	507392	198	C00026	51	KPGXRSRHYNQIFN-UHFFFAOYSA-N
Alpha-D-Galactose	649148	204	C00738	206	WQZGKKKJIJFFOK-UHFFFAOYSA-N
alloxanoic acid	584472	331		94146	BXTYRIKKNHXERN-UHFFFAOYSA-N
allantoic acid	647797	428			NUCLJNSWZCHRKL-UHFFFAOYSA-N
alanine-alanine	522546	116	C00993	5484352	DEFJQIDDEAULHB-IMJSIDKUSA-N
alanine	244189	116	C00041	5950	QNAYBMKLOCPYGJ-REOHCLBHSA-N
adenosine-5-monophosphate	1038688	169	C00020	6083	UDMBCSSLTHHNCD-KQYNXXCUSA-N
aconitic acid	586815	229	C00417	643757	GTZCVFVGUGFEME-IWQZZHSRSA-N
acetophenone NIST	238615	105	C07113	7410	KWOLFJPFCHCOCG-UHFFFAOYSA-N
6-deoxyglucose	573663	117	C08352	441480	SHZGCJCMOBCMKK-DVKNGEFBSA-N
4-hydroxybutyric acid	325027	233	C00989	10413	SJZRECIVHVDYJC-UHFFFAOYSA-N
3-ureidopropionate	554966	161			JSJWCHRYRHKBBW-UHFFFAOYSA-N
3-hydroxybutyric acid	278829	191	C01089	92135	WHBMMWSBFZVSSR-GSVOUGTGSA-N
3,6-anhydro-D-galactose	590619	231	C06474	16069996	WZYRMLAWNVOIEX-BGPJRJDNSA-N
2-ketoisocaproic acid	310761	89	C00233	70	BKAJNAXTPSGJCU-UHFFFAOYSA-N
2-ketoglucose dimethylacetal NIST	456913	234		159630	DCNMIDLYWOTSGK-HSUXUTPPSA-N
2-hydroxyglutaric acid	506306	247	C02630	43	HWXBTNAVRSUOJR-UHFFFAOYSA-N
2-hydroxy-2-methylbutanoic acid	264833	145		95433	MBIQENSCDNJOIY-UHFFFAOYSA-N
2-deoxytetronic acid NIST	390517	117		192742	UFYGCFHQAXXBCF-UHFFFAOYSA-N
2-deoxytetronic acid	433456	189		150929	DZAIOXUZHHTJKN-UHFFFAOYSA-N
2,4-diaminobutyric acid	441621	100	C03283	134490	OGNSCSPNOLGXSM-VKHMYHEASA-N
2,3-dihydroxybutanoic acid NIST	384796	292		250402	LOUGYXZSURQALL-UHFFFAOYSA-N
1-monoolein	952623	129		5283468	RZRNAYUHWVFMIP-KTKRTIGZSA-N
1,5-anhydroglucitol	633969	217	C07326	64960	MPCAJMNYNOGXPB-SLPGGIOYSA-N
2,5-dihydroxypyrazine NIST	397526	241		23368901	USHRADXTTYICIJ-UHFFFAOYSA-N
METABOLITES_END
#END