#METABOLOMICS WORKBENCH kpaglia_20210211_152210_mwtab DATATRACK_ID:2479 STUDY_ID:ST001702 ANALYSIS_ID:AN002773 PROJECT_ID:000000
VERSION             	1
CREATED_ON             	February 17, 2021, 9:25 am
#PROJECT
PR:PROJECT_TITLE                 	A cross-sectional study of functional and metabolic changes during aging through
PR:PROJECT_TITLE                 	the lifespan in male mice
PR:PROJECT_TYPE                  	Untargeted metabolomics
PR:PROJECT_SUMMARY               	Aging is associated with distinct phenotypical, physiological, and functional
PR:PROJECT_SUMMARY               	changes, leading to the onset of disease and death. The progression of
PR:PROJECT_SUMMARY               	aging-related traits varies widely among individuals, influenced by their
PR:PROJECT_SUMMARY               	environment, lifestyle, and genetics. In this study, we performed physiologic
PR:PROJECT_SUMMARY               	and functional tests cross-sectionally throughout the entire lifespan of male
PR:PROJECT_SUMMARY               	C57BL/6N mice. In parallel, metabolomics analyses in serum, brain, liver, heart,
PR:PROJECT_SUMMARY               	and skeletal muscle were also performed to identify signatures associated with
PR:PROJECT_SUMMARY               	frailty and age-dependent functional decline. Our findings indicate that the
PR:PROJECT_SUMMARY               	decline in gait speed as a function of age and frailty is associated with
PR:PROJECT_SUMMARY               	dramatic increases in the energetic cost of physical activity and decreases in
PR:PROJECT_SUMMARY               	working capacity. Aging and functional decline prompt organs to rewire their
PR:PROJECT_SUMMARY               	substrate selection and metabolism towards redox-related pathways, mainly in
PR:PROJECT_SUMMARY               	liver and heart. Collectively, the data provide a framework to further
PR:PROJECT_SUMMARY               	understand and characterize processes of aging at the individual and organ
PR:PROJECT_SUMMARY               	levels.
PR:INSTITUTE                     	National Institutes of Health
PR:DEPARTMENT                    	Experimental Gerontology Section and Translational Gerontology Branch
PR:LABORATORY                    	NIA
PR:LAST_NAME                     	de Cabo
PR:FIRST_NAME                    	Rafael
PR:ADDRESS                       	251 Bayview Blvd. Suite 100/Room 5C214. Baltimore, MD 21224
PR:EMAIL                         	deCaboRa@grc.nia.nih.gov
PR:PHONE                         	1-410-558-8510
PR:FUNDING_SOURCE                	Intramural Research Program of the National Institute on Aging, NIH
#STUDY
ST:STUDY_TITLE                   	A cross-sectional study of functional and metabolic changes during aging through
ST:STUDY_TITLE                   	the lifespan in male mice (Heart) part-IV
ST:STUDY_SUMMARY                 	Aging is associated with distinct phenotypical, physiological, and functional
ST:STUDY_SUMMARY                 	changes, leading to the onset of disease and death. The progression of
ST:STUDY_SUMMARY                 	aging-related traits varies widely among individuals, influenced by their
ST:STUDY_SUMMARY                 	environment, lifestyle, and genetics. In this study, we performed physiologic
ST:STUDY_SUMMARY                 	and functional tests cross-sectionally throughout the entire lifespan of male
ST:STUDY_SUMMARY                 	C57BL/6N mice. In parallel, metabolomics analyses in serum, brain, liver, heart,
ST:STUDY_SUMMARY                 	and skeletal muscle were also performed to identify signatures associated with
ST:STUDY_SUMMARY                 	frailty and age-dependent functional decline. Our findings indicate that the
ST:STUDY_SUMMARY                 	decline in gait speed as a function of age and frailty is associated with
ST:STUDY_SUMMARY                 	dramatic increases in the energetic cost of physical activity and decreases in
ST:STUDY_SUMMARY                 	working capacity. Aging and functional decline prompt organs to rewire their
ST:STUDY_SUMMARY                 	substrate selection and metabolism towards redox-related pathways, mainly in
ST:STUDY_SUMMARY                 	liver and heart. Collectively, the data provide a framework to further
ST:STUDY_SUMMARY                 	understand and characterize processes of aging at the individual and organ
ST:STUDY_SUMMARY                 	levels.
ST:INSTITUTE                     	National Institutes of Health
ST:DEPARTMENT                    	NIA
ST:LABORATORY                    	Experimental Gerontology Section and Translational Gerontology Branch
ST:LAST_NAME                     	de Cabo
ST:FIRST_NAME                    	Rafael
ST:ADDRESS                       	251 Bayview Blvd. Suite 100/Room 5C214. Baltimore, MD 21224
ST:EMAIL                         	deCaboRa@grc.nia.nih.gov
ST:PHONE                         	1-410-558-8510
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	18_heart_018	Age:young	RAW_FILE_NAME=160329dngsa01_3.cdf
SUBJECT_SAMPLE_FACTORS           	-	22_heart_022	Age:young	RAW_FILE_NAME=160329dngsa02_3.cdf
SUBJECT_SAMPLE_FACTORS           	-	25_heart_025	Age:young	RAW_FILE_NAME=160329dngsa03_2.cdf
SUBJECT_SAMPLE_FACTORS           	-	13_heart_013	Age:young	RAW_FILE_NAME=160329dngsa04_2.cdf
SUBJECT_SAMPLE_FACTORS           	-	24_heart_024	Age:young	RAW_FILE_NAME=160329dngsa05_2.cdf
SUBJECT_SAMPLE_FACTORS           	-	23_heart_023	Age:young	RAW_FILE_NAME=160329dngsa06_2.cdf
SUBJECT_SAMPLE_FACTORS           	-	4_heart_004	Age:mid age	RAW_FILE_NAME=160329dngsa07_2.cdf
SUBJECT_SAMPLE_FACTORS           	-	5_heart_005	Age:mid age	RAW_FILE_NAME=160329dngsa08_2.cdf
SUBJECT_SAMPLE_FACTORS           	-	16_heart_016	Age:young	RAW_FILE_NAME=160329dngsa09_2.cdf
SUBJECT_SAMPLE_FACTORS           	-	7_heart_007	Age:young	RAW_FILE_NAME=160329dngsa10_2.cdf
SUBJECT_SAMPLE_FACTORS           	-	26_heart_026	Age:young	RAW_FILE_NAME=160329dngsa11_3.cdf
SUBJECT_SAMPLE_FACTORS           	-	17_heart_017	Age:young	RAW_FILE_NAME=160329dngsa12_2.cdf
SUBJECT_SAMPLE_FACTORS           	-	21_heart_021	Age:young	RAW_FILE_NAME=160329dngsa13_2.cdf
SUBJECT_SAMPLE_FACTORS           	-	1_heart_001	Age:young	RAW_FILE_NAME=160329dngsa14_2.cdf
SUBJECT_SAMPLE_FACTORS           	-	27_heart_027	Age:old	RAW_FILE_NAME=160329dngsa15_2.cdf
SUBJECT_SAMPLE_FACTORS           	-	8_heart_008	Age:old	RAW_FILE_NAME=160329dngsa16_2.cdf
SUBJECT_SAMPLE_FACTORS           	-	9_heart_009	Age:old	RAW_FILE_NAME=160329dngsa17_2.cdf
SUBJECT_SAMPLE_FACTORS           	-	6_heart_006	Age:old	RAW_FILE_NAME=160329dngsa18_2.cdf
SUBJECT_SAMPLE_FACTORS           	-	29_heart_029	Age:old	RAW_FILE_NAME=160329dngsa19_2.cdf
SUBJECT_SAMPLE_FACTORS           	-	15_heart_015	Age:old	RAW_FILE_NAME=160329dngsa20_2.cdf
SUBJECT_SAMPLE_FACTORS           	-	11_heart_011	Age:old	RAW_FILE_NAME=160329dngsa21_3.cdf
SUBJECT_SAMPLE_FACTORS           	-	19_heart_019	Age:mid age	RAW_FILE_NAME=160329dngsa22_2.cdf
SUBJECT_SAMPLE_FACTORS           	-	30_heart_030	Age:mid age	RAW_FILE_NAME=160329dngsa23_2.cdf
SUBJECT_SAMPLE_FACTORS           	-	20_heart_020	Age:old	RAW_FILE_NAME=160329dngsa24_2.cdf
SUBJECT_SAMPLE_FACTORS           	-	14_heart_014	Age:mid age	RAW_FILE_NAME=160329dngsa25_1.cdf
SUBJECT_SAMPLE_FACTORS           	-	3_heart_003	Age:old	RAW_FILE_NAME=160329dngsa26_1.cdf
SUBJECT_SAMPLE_FACTORS           	-	10_heart_010	Age:mid age	RAW_FILE_NAME=160329dngsa27_2.cdf
SUBJECT_SAMPLE_FACTORS           	-	2_heart_002	Age:old	RAW_FILE_NAME=160329dngsa28_1.cdf
SUBJECT_SAMPLE_FACTORS           	-	12_heart_012	Age:mid age	RAW_FILE_NAME=160329dngsa29_1.cdf
SUBJECT_SAMPLE_FACTORS           	-	28_heart_028	Age:old	RAW_FILE_NAME=160329dngsa30_2.cdf
#COLLECTION
CO:COLLECTION_SUMMARY            	Tissues were collected from perfused mouse and flash frozen in liquid nitrogen.
CO:COLLECTION_SUMMARY            	Samples stored at -80 degrees.
CO:SAMPLE_TYPE                   	Heart
#TREATMENT
TR:TREATMENT_SUMMARY             	Healthy mice are divided based on their ages. 3 groups are presented: - Young
TR:TREATMENT_SUMMARY             	(n=12): <15 mo-old - Mid (n=7): 15 to 20 mo-old - Old (n=11): >20 mo-old
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Extraction of Mammalian Tissue Samples: Lungs/Muscle/Heart 1. References: Fiehn
SP:SAMPLEPREP_SUMMARY            	O, Kind T (2006) Metabolite profiling in blood plasma. In: Metabolomics: Methods
SP:SAMPLEPREP_SUMMARY            	and Protocols. Weckwerth W (ed.), Humana Press, Totowa NJ (in press) 2.Starting
SP:SAMPLEPREP_SUMMARY            	material: Mammalian tissue: Lung/Muscle/Heart: Whole tissue sample is prepared
SP:SAMPLEPREP_SUMMARY            	OR stein mill whole tissue sample and weigh 50mL aliquot. 3. Equipment:
SP:SAMPLEPREP_SUMMARY            	Centrifuge (Eppendorf 5415 D) Calibrated pipettes 1-200?l and 100-1000?l
SP:SAMPLEPREP_SUMMARY            	Eppendorf tubes 2ml, uncoloured (Cat. No. 022363204) Centrifuge tubes, various
SP:SAMPLEPREP_SUMMARY            	sizes, polypropylene Eppendorff Tabletop Centrifuge (Proteomics core Lab.)
SP:SAMPLEPREP_SUMMARY            	ThermoElectron Neslab RTE 740 cooling bath at –20°C MiniVortexer (VWR)
SP:SAMPLEPREP_SUMMARY            	Orbital Mixing Chilling/Heating Plate (Torrey Pines Scientific Instruments)
SP:SAMPLEPREP_SUMMARY            	Speed vacuum concentration system (Labconco Centrivap cold trap) Turex mini
SP:SAMPLEPREP_SUMMARY            	homogenizer 4. Chemicals Acetonitrile, LCMS grade (JT Baker; Cat. No.9829-02)
SP:SAMPLEPREP_SUMMARY            	Isopropanol, HPLC grade (JT Baker; Cat. No. 9095-02) Crushed ice pH paper 5-10
SP:SAMPLEPREP_SUMMARY            	(EMD Chem. Inc.) Nitrogen line with pipette tip 18 M? pure water (Millipore) 5.
SP:SAMPLEPREP_SUMMARY            	Procedure Preparation of extraction mix and material before experiment: Switch
SP:SAMPLEPREP_SUMMARY            	on bath to pre-cool at –20°C (±2°C validity temperature range) Check pH of
SP:SAMPLEPREP_SUMMARY            	acetonitrile and isopropanol (pH7) using wetted pH paper Make the extraction
SP:SAMPLEPREP_SUMMARY            	solution by missing acetonitrile, isopropanol and water in proportions 3 : 3 : 2
SP:SAMPLEPREP_SUMMARY            	Rinse the extraction solution for 5 min with nitrogen. Make sure that the
SP:SAMPLEPREP_SUMMARY            	nitrogen line was flushed out of air before using it for degassing the
SP:SAMPLEPREP_SUMMARY            	extraction solvent solution Sample Preparation Weigh 50 mg tissue sample in to a
SP:SAMPLEPREP_SUMMARY            	25 ml conical polypropylene centrifuge tube. Add 2.5mL extraction solvent to the
SP:SAMPLEPREP_SUMMARY            	tissue sample and homogenize for 45 seconds ensuring that sample resembles a
SP:SAMPLEPREP_SUMMARY            	powder. In between samples, clean the homogenizer in solutions of methanol,
SP:SAMPLEPREP_SUMMARY            	acetone, water, and the extraction solvent. Centrifuge the samples at 2500 rpm.
SP:SAMPLEPREP_SUMMARY            	for 5 minutes. Aliquot 2 X 500µl supernatant, one for analysis and one for a
SP:SAMPLEPREP_SUMMARY            	backup sample. Store backup aliquot in the -20°C freezer. Evaporate one 500µl
SP:SAMPLEPREP_SUMMARY            	aliquot of the sample in the Labconco Centrivap cold trap concentrator to
SP:SAMPLEPREP_SUMMARY            	complete dryness The dried aliquot is then re-suspended with 500?l 50%
SP:SAMPLEPREP_SUMMARY            	acetonitrile (degassed as given) Centrifuge for 2 min at 14000 rcf using the
SP:SAMPLEPREP_SUMMARY            	centrifuge Eppendorf 5415. Remove supernatant to a new Eppendorff tube.
SP:SAMPLEPREP_SUMMARY            	Evaporate the supernatant to dryness in the the Labconco Centrivap cold trap
SP:SAMPLEPREP_SUMMARY            	concentrator. Submit to derivatization. The residue should contain membrane
SP:SAMPLEPREP_SUMMARY            	lipids because these are supposedly not soluble enough to be found in the 50%
SP:SAMPLEPREP_SUMMARY            	acetonitrile solution. Therefore, this ‘membrane residue’ is now taken for
SP:SAMPLEPREP_SUMMARY            	membrane lipidomic fingerprinting using the nanomate LTQ ion trap mass
SP:SAMPLEPREP_SUMMARY            	spectrometer. Likely, a good solvent to redissolve the membrane lipids is e.g.
SP:SAMPLEPREP_SUMMARY            	75% isopropanol (degassed as given above). If the ‘analysis’ aliquot is to
SP:SAMPLEPREP_SUMMARY            	be used for semi lipophilic compounds such as tyrosine pathway intermediates
SP:SAMPLEPREP_SUMMARY            	(incl. dopamine, serotonine etc, i.e. polar aromatic compounds), then these are
SP:SAMPLEPREP_SUMMARY            	supposedly to be found together with the ‘GCTOF’ aliquot. We can assume that
SP:SAMPLEPREP_SUMMARY            	this mixture is still too complex for Agilent chipLCMS. Therefore, in order to
SP:SAMPLEPREP_SUMMARY            	develop and validate target analysis for such aromatic compounds, we should use
SP:SAMPLEPREP_SUMMARY            	some sort of Solid Phase purification. We re-suspend the dried ‘GCTOF’
SP:SAMPLEPREP_SUMMARY            	aliquot in 300 ?l water (degassed as before) to take out sugars, aliphatic amino
SP:SAMPLEPREP_SUMMARY            	acids, hydroxyl acids and similar logP compounds. The residue should contain our
SP:SAMPLEPREP_SUMMARY            	target aromatics .We could also try to adjust pH by using low concentration
SP:SAMPLEPREP_SUMMARY            	acetate or phosphate buffer. The residue could then be taken up in 50%
SP:SAMPLEPREP_SUMMARY            	acetonitrile and used for GCTOF and Agilent chipMS experiments. The other
SP:SAMPLEPREP_SUMMARY            	aliquot should be checked how much of our target compounds would actually be
SP:SAMPLEPREP_SUMMARY            	found in the ‘sugar’ fraction. 6. Problems To prevent contamination
SP:SAMPLEPREP_SUMMARY            	disposable material is used. Control pH from extraction mix. 7. Quality
SP:SAMPLEPREP_SUMMARY            	assurance For each sequence of sample extractions, perform one blank negative
SP:SAMPLEPREP_SUMMARY            	control extraction by applying the total procedure (i.e. all materials and
SP:SAMPLEPREP_SUMMARY            	plastic ware) without biological sample. 8. Disposal of waste Collect all
SP:SAMPLEPREP_SUMMARY            	chemicals in appropriate bottles and follow the disposal rules.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Primary metabolism by GCTOF
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Gerstel CIS4 –with dual MPS Injector/ Agilent 6890 GC- Pegasus III TOF MS
CH:COLUMN_NAME                   	Restek Rtx-5Sil MS (30 x 0.25mm, 0.25um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Leco Pegasus IV TOF
MS:INSTRUMENT_TYPE               	GC-TOF
MS:MS_TYPE                       	EI
MS:ION_MODE                      	UNSPECIFIED
MS:MS_COMMENTS                   	A Leco Pegasus IV time of flight mass spectrometer is controlled by the Leco
MS:MS_COMMENTS                   	ChromaTOF software vs. 2.32 (St. Joseph, MI). The transfer line temperature
MS:MS_COMMENTS                   	between gas chromatograph and mass spectrometer is set to 280°C. Electron
MS:MS_COMMENTS                   	impact ionization at 70V is employed with an ion source temperature of 250°C.
MS:MS_COMMENTS                   	Acquisition rate is 17 spectra/second, with a scan mass range of 85-500 Da.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	normalized peak height
MS_METABOLITE_DATA_START
Samples	18_heart_018	22_heart_022	25_heart_025	13_heart_013	24_heart_024	23_heart_023	4_heart_004	5_heart_005	16_heart_016	7_heart_007	26_heart_026	17_heart_017	21_heart_021	1_heart_001	27_heart_027	8_heart_008	9_heart_009	6_heart_006	29_heart_029	15_heart_015	11_heart_011	19_heart_019	30_heart_030	20_heart_020	14_heart_014	3_heart_003	10_heart_010	2_heart_002	12_heart_012	28_heart_028
Factors	Age:young	Age:young	Age:young	Age:young	Age:young	Age:young	Age:mid age	Age:mid age	Age:young	Age:young	Age:young	Age:young	Age:young	Age:young	Age:old	Age:old	Age:old	Age:old	Age:old	Age:old	Age:old	Age:mid age	Age:mid age	Age:old	Age:mid age	Age:old	Age:mid age	Age:old	Age:mid age	Age:old
xylulose NIST	233	810	509	111	520	313	387	533	237	328	440	584	404	593	749	631	475	160	484	716	249	774	319	769	174	368	316	584	439	1266
xylonolactone NIST	456	294	654	534	501	288	452	435	488	371	502	595	1126	683	448	646	404	371	567	557	816	374	436	447	598	722	304	1275	325	534
xylitol	3146	1965	1996	1988	1338	2247	1398	1267	2668	1498	2574	3797	2236	2403	1572	1233	1199	1656	2074	3340	2141	3068	5218	3914	2349	2044	1319	928	892	5334
xanthosine	187	157	139	93	149	219	177	209	112	262	233	191	168	119	181	176	167	140	230	116	129	205	153	227	163	111	219	201	210	129
xanthine	9208	4976	5897	7226	6712	6501	7369	8091	5624	7885	5531	17045	5103	6287	11495	7438	9858	7528	9675	6530	8117	7180	7632	10220	11617	9754	9286	5842	6826	8019
valine	25816	20908	25474	24756	26181	28270	28360	31301	18154	29100	22128	39310	25547	19310	19362	36257	36419	39073	29165	30135	36045	23789	27730	25544	37068	25704	39516	30408	26793	39036
uridine	6824	9137	7224	8462	4121	5471	5460	7539	7210	5044	5095	10257	10141	8467	4665	6120	9301	3912	3532	6334	4883	8688	9834	7020	7159	3038	9084	10408	4575	9125
uric acid	1365	678	527	1781	966	820	566	1224	759	730	369	2901	395	590	1063	1086	1117	2985	2660	360	1381	647	1334	803	1489	1703	1203	353	1198	166
urea	63643	101649	129244	159977	157801	141314	133792	115772	106543	131735	108794	139533	165692	98266	151238	102148	158741	239139	198981	114502	170912	106444	161417	160489	201165	151947	161258	132555	103370	225786
uracil	4447	3336	3811	2750	3258	3408	2973	3426	3158	3249	3135	3881	4800	3199	8503	4946	5726	4954	3270	5362	5607	2798	2143	6039	4672	4043	3610	4656	4179	8549
UDP GlcNAc	631	396	334	508	377	476	608	773	299	301	673	523	724	604	678	815	493	715	677	375	347	559	347	326	514	714	569	976	374	751
UDP-glucuronic acid	469	550	435	487	368	475	476	546	392	475	424	266	542	459	473	431	633	440	654	266	390	515	536	351	334	531	299	641	360	817
tyrosine	15770	15222	12880	19731	13946	12395	18601	18206	13348	18663	9527	25108	16532	19102	23281	14355	24798	16860	19005	13010	24899	20703	23868	20598	20772	15963	28167	18115	11541	34055
tryptophan	2878	3427	1747	3917	3432	3170	4620	3610	2386	4056	1625	4255	3167	3880	4813	3591	5787	4554	5174	2527	7338	3330	4568	3314	3500	2057	7322	3362	3858	6491
trans-4-hydroxy-L-proline	231	288	426	191	359	263	286	356	351	480	281	284	251	270	317	277	284	263	267	362	218	243	290	276	220	370	240	338	362	395
tocopherol alpha-	2965	2612	3733	3928	2279	1860	2347	1249	3819	1672	2073	3961	2357	2397	2068	821	1381	2093	2958	2809	1254	2914	2897	2837	2515	3362	2187	1470	2551	1684
thymine	263	386	402	224	442	271	199	549	216	252	478	144	364	236	362	240	373	259	374	386	237	245	182	189	230	460	248	386	249	365
thymidine	330	301	504	156	582	300	260	246	211	176	430	235	355	206	361	296	275	317	272	116	321	161	173	204	153	286	169	300	189	568
threonine	16856	16740	17799	17325	20646	16854	18436	14463	14076	14471	14141	19023	35799	16364	13253	16123	20129	20626	22686	18125	16247	13916	15788	16878	20331	17819	17470	14534	13595	18462
threonic acid	11111	8900	5059	12204	4315	8808	12676	25121	13828	12088	6898	12999	10143	13164	9082	13979	12046	13468	9914	5517	14249	4130	15026	8376	17814	15926	10551	29149	11607	19012
terephthalic acid	386	317	260	307	290	358	392	244	418	316	353	263	342	413	373	384	361	473	379	374	419	384	391	291	358	334	276	177	559	311
taurine	980776	1258258	1433052	1229029	1307681	1545892	380754	1289123	1084195	1414029	1479148	555284	1014056	1321139	1363458	963954	1445797	851810	1030097	1152172	739122	1459216	291879	997329	440915	1308382	1341005	1447951	782938	1299481
sulfuric acid	3858	2608	7564	3784	7909	6065	1164	10169	2369	2579	4592	5920	3126	1131	3715	3412	4894	1794	1735	7446	1852	5756	1431	2266	3506	9464	5444	9193	1813	9697
sucrose	676	10501	1260	1153	1474	997	3006	538	1627	8507	2277	2995	260	123	242	797	1105	403	4351	735	808	1552	25279	398	2075	294	845	564	4506	60007
succinic acid	415	510	776	398	426	468	482	857	683	351	440	341	982	964	643	1038	405	823	770	756	1062	547	866	376	528	519	160	1016	1150	455
stearic acid	253510	194794	261374	212679	236899	226437	284696	281621	266149	259470	209639	289915	213350	299903	343328	281766	274530	263284	259310	312634	237426	217183	243538	246884	266480	258634	276060	270232	264398	345147
squalene	4564	2780	5371	3649	3808	2013	3941	928	4366	4838	4060	1492	3300	4336	2018	2386	1475	3296	3657	3496	3854	3035	4333	3207	3494	3229	2439	1173	3854	1368
sorbitol	920	375	999	5322	545	509	669	1288	355	428	536	334	408	402	681	541	789	340	1498	311	556	860	937	309	623	447	873	996	518	533
sophorose	353	487	258	224	296	145	414	179	405	361	400	268	327	391	411	395	348	516	390	394	556	241	379	469	439	672	199	227	463	271
serine	18322	26658	25234	15978	26378	30122	24615	22226	17631	17915	18422	23885	28217	25198	11865	20270	27302	24175	37805	25264	31306	15446	24497	27523	26744	25858	26672	15476	21097	31057
salicylic acid	258	205	201	243	245	440	257	552	207	144	185	104	148	193	229	267	365	354	184	253	337	121	205	111	209	197	235	226	563	132
ribulose-5-phosphate	807	1793	1555	782	3141	2031	2008	5176	862	1493	1027	1433	925	1723	4080	4006	2966	1769	2080	2870	1620	1589	1843	1997	239	647	1434	3342	1258	6058
ribose-5-phosphate	221	1010	980	194	489	349	1522	2453	292	280	688	279	249	407	1532	2596	300	472	453	1010	1496	348	465	332	161	210	252	1993	1199	2178
ribose	2570	3294	4683	1589	4083	2478	3113	5733	1962	2816	3628	4076	2432	3275	5920	4531	4236	2025	3588	4945	2085	3295	3349	1081	1941	3053	2798	5911	1943	12528
ribonic acid	92	172	179	138	161	133	146	284	115	140	229	72	130	130	182	235	206	135	220	156	303	165	185	142	144	141	102	515	182	244
raffinose	108	146	126	140	71	87	101	151	77	106	126	73	91	96	205	123	135	118	219	124	131	75	364	79	91	101	77	139	339	113
pyruvic acid	71	132	446	92	347	189	287	42	382	68	386	46	320	85	422	113	249	180	503	183	623	39	344	342	339	32	282	202	533	408
pyrophosphate	38141	31063	39955	36976	33347	19744	34476	14388	51413	41985	42823	18837	35713	36621	31579	27272	17077	39198	58521	34619	45408	30965	37223	30162	22604	23986	24887	17660	65038	11602
putrescine	203	681	546	864	888	400	654	486	1103	816	590	587	825	1205	1719	655	1026	604	785	666	616	1173	1336	587	1251	1107	629	759	648	1177
proline	2045	2437	2291	3025	1596	6305	3854	6313	1329	2384	1927	4603	2242	1978	2197	3959	5359	4279	5319	1875	3344	3416	4567	3727	4368	1734	5521	1995	2822	5090
pipecolinic acid	189	176	125	260	154	229	302	173	94	236	142	224	135	226	326	282	297	179	354	144	192	205	407	304	285	304	263	110	290	197
pinitol	173	237	241	268	274	212	170	481	417	284	177	144	216	194	233	205	225	171	576	188	315	306	361	347	276	176	185	276	366	398
phosphoethanolamine	2773	3206	2589	2827	3141	2016	2703	3026	2584	2524	2341	2528	4357	2061	3428	4801	2290	5030	6021	2359	2571	1975	4181	2978	2768	3271	1454	3185	3698	3704
phosphate	326746	252555	333092	280818	283709	246444	315531	284435	290780	263149	319678	234865	275785	306097	296674	264859	231632	287886	262993	281894	323494	214431	270394	299911	294221	293804	206694	223303	299557	249148
phenylalanine	11660	10653	5795	11497	7884	9470	9911	12716	5956	9363	5850	17386	8412	11534	12343	9540	15976	9671	16991	8629	15747	8894	15737	10598	21476	10619	17081	11997	7562	17440
pentadecanoic acid	2219	2401	2159	2845	2199	1459	2111	2636	2023	2249	1784	449	1950	2878	2585	2199	3260	1630	1868	2571	1842	3076	378	2413	2169	1457	2950	2654	1982	3143
pelargonic acid	10562	15127	16281	17868	15959	15573	12722	17162	17954	19863	14526	9571	13311	14485	14887	13308	16530	12206	15068	17959	15395	14920	11154	11995	10988	13927	11703	16467	14479	14526
parabanic acid NIST	429	535	872	372	661	479	691	353	513	493	957	529	775	430	546	548	406	510	574	854	662	575	691	503	434	859	493	552	732	605
pantothenic acid	2840	2276	2680	2623	1569	939	2155	1018	2480	2568	2089	2778	1857	3435	3524	1963	1409	2641	1996	1398	2095	2326	2877	2621	3482	3619	1807	1015	2575	1750
palmitoleic acid	610	233	193	782	458	180	408	321	316	738	274	4966	339	563	286	1074	789	448	319	456	292	502	760	385	862	214	1164	807	494	301
palmitic acid	52151	43097	50138	49065	48285	39277	53691	43687	52263	57120	46557	86623	44078	57334	58729	57699	50601	43371	48663	57528	43111	50499	50400	52384	60198	41219	61685	49384	49272	58983
p-hydroxylphenyllactic acid	126	237	139	199	132	94	156	149	246	126	233	145	329	319	203	149	153	173	215	134	213	165	240	138	135	69	241	126	127	105
oxoproline	770985	944660	722983	638939	759838	513608	822970	394228	891300	568521	666981	650952	1037677	883410	606364	518361	518517	749216	556327	812321	816887	668635	868909	703233	708951	756315	530677	365448	787029	406032
oxamic acid	389	390	624	408	510	217	563	281	717	391	526	442	629	418	353	597	218	443	321	413	543	307	423	304	318	418	323	346	577	383
oxalic acid	655	797	933	793	688	522	513	839	543	619	637	438	307	823	842	773	631	579	1089	934	1096	516	974	476	327	461	1159	435	1106	1067
ornithine	1969	2091	1202	1366	1871	2156	1915	1034	954	2430	1117	1852	2185	1472	2506	1846	1279	3946	2281	1012	6761	1749	3794	2430	2407	1917	1861	914	1738	2009
oleic acid	15694	11547	10943	13126	14093	8382	14662	4181	11701	19680	9488	46409	12282	11946	11562	19944	11757	9061	13264	14865	10529	14583	21500	19719	24733	4732	22122	8519	13360	10993
octanol NIST	262	262	521	267	582	310	447	509	592	371	569	269	534	324	237	492	311	411	432	630	522	228	303	209	231	204	322	306	321	257
octadecanol	583	598	475	528	349	187	180	253	319	467	313	296	675	840	446	163	510	223	421	385	128	420	654	317	368	399	413	632	338	403
nonadecanoic acid	1207	1342	1842	856	1162	1341	1582	809	1296	1172	1214	1536	800	1542	1461	1160	1336	1361	902	1049	1586	1586	1544	1660	1242	737	1137	1299	1326	1365
nicotinamide	68678	47254	49780	48911	55781	32278	53681	24134	48662	45182	41461	64910	50819	52408	44982	58271	35079	43667	41066	50869	52799	47090	55063	52915	70384	45825	37102	24314	52967	28875
N-methylalanine	647	1027	934	853	910	1729	960	1347	804	712	1081	685	1413	963	1761	1297	1575	854	1183	1088	1289	452	615	779	1080	884	1359	1126	1717	957
N-acetylaspartic acid	1106	1361	557	2889	716	2714	575	14802	802	725	480	1169	751	968	501	2106	5073	747	2466	697	774	645	904	658	850	429	2759	11590	898	5978
n-acetyl-d-hexosamine	53	144	187	124	138	113	151	273	166	111	160	179	153	115	203	205	127	189	248	142	101	133	139	86	127	107	207	136	108	381
N-acetyl-D-galactosamine	149	111	166	166	225	183	252	210	152	171	181	241	126	193	150	216	249	154	330	170	163	154	141	185	173	129	188	153	138	214
myristic acid	1526	1312	1512	1535	1558	1054	1445	1261	1353	1949	1420	4330	1307	1502	1796	1839	1824	1205	1173	1663	1274	1419	1445	1693	1692	1405	2118	1919	1177	3086
myo-inositol	43589	43850	74221	166549	57570	68655	66185	226542	36517	45256	55376	111837	44240	34243	64675	77856	136303	65094	103278	46127	50027	28737	44077	49852	52231	56159	133350	188889	41322	172267
methionine sulfoxide	1065	2551	2023	2012	1671	2095	6148	6029	3946	3409	1588	1310	2789	3232	3103	4651	2557	4293	3280	1834	6108	2063	6596	2650	3644	3033	2313	5361	2507	3584
methionine	5377	5658	4053	6373	2842	7756	3117	1102	856	3729	4136	8609	4558	5853	6951	784	7655	3365	11929	3962	2844	5325	4925	7497	7848	3964	8849	390	3325	6793
methanolphosphate	4397	4711	6106	3757	5129	3272	3795	3839	4411	4912	7426	2965	3873	4111	4255	2836	2454	2943	6248	4753	2992	4017	5620	4065	3183	3646	3619	2647	4623	4415
mannose	783	3513	756	681	587	685	2298	924	996	627	695	1837	2016	1210	1627	1160	1185	793	1195	1006	662	3620	4329	1592	1209	303	1302	2998	518	1600
mannitol	686	1092	1189	789	724	666	1356	955	1008	1373	2543	594	1306	1228	1205	1979	1226	734	670	693	2944	824	1122	857	1107	556	953	1500	823	908
maltotriose	184	645	103	203	140	83	215	87	316	120	110	139	121	108	179	203	108	651	219	130	83	173	1578	107	139	78	72	602	360	131
maltose	1791	4887	1659	2525	1319	1016	3920	1431	2490	1644	1418	4050	2031	1894	5743	4511	1921	4071	3412	1929	1898	4211	12012	2475	3052	2546	1964	10544	3298	2733
malic acid	13134	36863	35815	17056	32785	24890	18343	30867	9286	18510	35620	8228	39884	15151	29234	23876	34406	45625	27218	33948	30635	16962	21280	32396	22793	33577	26291	32691	18148	29703
maleimide	337	433	934	320	627	647	884	703	582	356	602	333	633	483	445	663	547	457	1227	746	835	373	576	569	349	472	424	299	387	702
maleic acid	95	58	128	128	92	111	114	159	164	134	181	63	273	179	137	156	98	136	116	139	164	131	70	152	103	196	94	56	166	112
lyxose	881	777	1188	780	990	575	855	888	999	942	892	837	1149	901	227	963	857	569	840	1143	1026	752	763	902	1044	1358	580	1495	667	1111
lysine	7351	6858	4998	4643	8237	3996	10459	2493	4699	7485	3675	5293	6047	6950	7663	4750	4497	7569	6711	4304	6780	6448	9454	7147	7608	4966	4611	2836	6520	4725
lithocholic acid	251	347	313	528	186	250	324	544	535	384	339	216	232	285	175	145	312	146	229	260	292	407	232	201	357	339	234	445	463	275
linoleic acid	25053	20727	24938	16353	29776	19256	25099	5536	16027	26964	21966	55957	22575	22711	21673	22514	17063	13788	19066	22519	17098	23782	27382	35437	37010	8377	20588	7942	20094	19150
lignoceric acid	325	352	827	319	211	341	281	339	271	403	376	164	2358	1627	384	404	240	171	439	268	867	306	1099	226	127	186	466	1047	401	282
levoglucosan	116	624	687	361	410	266	265	125	602	516	888	334	828	245	311	277	252	154	165	806	201	1225	406	886	189	449	367	782	290	1428
leucine	28699	23746	29196	32556	24926	44011	42053	34256	14710	32059	24070	61604	28430	25738	27771	34618	47612	39965	35684	38420	41300	32117	43240	42959	62604	30189	48919	27348	24122	56570
lauric acid	3709	3601	9564	8767	4729	5322	3971	10619	5433	16697	8033	3851	8170	3412	4277	3979	6163	6405	4649	4156	3550	6712	4025	12164	2866	6216	3916	15049	3494	6404
lactose	272	190	208	327	157	169	552	368	370	246	216	206	247	225	339	879	233	354	210	300	320	337	1154	35	117	266	305	834	114	396
lactitol	48	58	118	63	86	141	95	104	83	71	91	36	95	138	77	115	94	105	105	130	62	133	56	49	67	89	37	172	111	160
lactic acid	271081	203311	90501	274279	107652	263505	522884	124098	272237	203695	137156	452610	313019	199763	212282	264391	224585	237722	189017	239410	279613	417598	397606	286546	430278	89297	336325	177997	351690	122338
lactamide	670	751	319	722	326	636	1217	396	914	997	424	1122	871	736	883	956	643	620	692	849	792	1029	1022	965	977	316	1205	74	1288	409
isoleucine	10750	8580	12236	10798	18038	16180	13594	10256	8371	13809	10074	19716	15041	8513	8598	17720	18221	18385	16881	15704	20180	10636	15148	12343	20915	10502	19315	12803	13206	19041
isohexonic acid	182	189	136	341	122	297	191	347	126	491	257	167	146	94	335	92	347	256	527	154	242	208	273	158	275	164	297	401	225	526
inositol-4-monophosphate	381	272	328	417	272	326	425	321	297	438	375	198	247	299	365	601	303	407	322	170	450	431	591	286	307	450	486	454	267	438
inosine-5'-monophosphate	44726	65038	43800	46315	23259	26933	46735	382	53158	15647	35150	54567	37497	30307	55452	21326	34896	83395	20414	69702	43652	53218	62565	68531	79290	45354	28945	5763	70004	237
inosine	107067	90657	127862	73701	96854	107164	144601	175566	76457	118738	120076	111622	103025	76172	119179	189962	133602	83077	137939	111886	128873	100730	113668	142225	98563	103405	95734	218709	73589	131828
hypoxanthine	46084	36173	43080	40079	50855	50074	42176	73000	26607	47703	47313	58509	39257	35785	67095	77956	92360	40805	48192	43235	42330	36950	39989	61302	50975	44136	57846	79595	30348	128035
hydroxylamine	8912	8655	14317	7417	11976	7096	4727	11754	21404	9561	17132	7973	11799	7695	10766	10625	9440	8026	11102	14731	7986	8579	5910	6811	6914	10317	8968	13112	8067	10016
hydroquinone	198	298	246	117	161	136	189	325	223	226	322	132	264	220	223	377	142	345	371	225	250	228	172	122	188	243	152	225	222	195
homoserine	236	262	195	171	129	281	248	135	197	155	124	191	338	233	192	298	199	267	287	158	157	125	356	172	201	129	155	168	258	182
hexuronic acid	143	125	178	400	85	153	218	588	197	424	202	127	394	174	345	349	346	118	475	134	192	195	260	82	199	117	454	258	242	578
hexose-6-phosphate	211	22692	1571	2832	1497	1874	5452	925	1693	678	879	3067	5413	885	3481	796	1566	1066	793	2188	248	20267	23085	2596	656	129	1853	15266	3488	2142
hexitol	815	609	821	2874	785	1057	1163	5044	767	634	972	2567	432	786	1351	1693	3258	1082	3730	1296	1467	701	1392	920	1043	1119	2821	5748	801	3901
hexadecylglycerol NIST	425	290	277	182	332	329	574	264	290	416	470	351	302	261	324	335	352	463	296	426	507	331	276	365	469	567	378	272	533	395
heptadecanoic acid	2976	2397	3223	2381	2260	2343	3366	2614	2710	3124	2550	3937	2693	3245	3485	3537	3612	2896	2651	3069	3199	2768	2474	3551	3062	2293	3224	2664	2877	3811
guanosine	912	564	576	635	570	1069	866	2042	615	995	862	637	312	507	622	1784	1605	923	1081	411	1425	549	906	782	571	676	706	2783	687	93
glycolic acid	519	508	779	700	933	667	788	2224	1229	875	723	491	737	803	700	2002	630	621	931	858	891	812	536	503	658	827	749	1780	695	676
glycine	29024	31986	41136	40054	32955	39779	28671	58873	22608	23380	32568	40038	34605	16864	20238	35929	47707	36079	49451	32957	30579	14933	22545	26712	31276	33619	39118	53388	19017	51954
glycerol-alpha-phosphate	3527	3718	4054	6791	3044	1148	7076	5230	6165	2068	3860	2833	3961	9608	3602	6186	1718	8033	5279	2740	7097	5458	3488	1923	1336	2203	4536	7459	15031	6204
glycerol-3-galactoside	177	383	132	323	147	190	331	161	223	249	166	1912	279	690	568	298	325	286	265	308	183	410	468	240	539	161	371	217	276	360
glycerol	77622	48628	68994	66478	88587	63045	92636	51004	64971	81225	61893	201475	83446	61044	75049	104426	67138	60819	62764	91416	61785	60038	71393	87295	140467	42445	99023	57289	70947	71194
glyceric acid	717	476	548	723	319	598	1038	1303	1050	695	381	760	708	695	763	1210	961	743	853	470	902	397	1178	518	1180	618	639	1523	794	1246
glutathione	680	626	521	664	433	644	372	1129	394	367	378	388	225	538	1141	658	837	646	1076	405	604	390	701	467	533	568	715	600	670	726
glutaric acid	91	226	332	459	320	287	95	112	90	233	153	411	104	141	132	129	136	87	177	232	160	218	317	32	51	156	120	123	182	346
glutamine	26020	44791	10227	19950	18196	18048	51699	6313	16558	19875	8984	21423	32349	40919	19823	22082	12478	39942	28258	13486	40900	25349	44188	32872	29488	27521	17944	4165	36001	5476
glutamic acid	268312	144172	103136	189288	131067	108596	295064	164018	130133	193518	93635	249118	99175	246109	97915	148850	196689	207061	153819	120982	193739	205013	248398	213922	280822	167765	176744	206146	189229	112510
glucose-6-phosphate	117	61104	4173	7417	3599	5072	13108	2517	3510	1592	2244	7053	13889	2047	8283	2025	3936	2480	1952	5599	523	50237	62064	6226	1366	60	4980	42796	7573	5977
glucose-1-phosphate	500	7890	1194	1747	910	960	1160	643	842	683	752	1541	2507	828	1726	631	884	584	641	1159	520	6663	8158	1330	1201	443	1031	4843	1060	1539
glucose	5121	12573	3224	13978	4516	2412	9246	19184	7026	7188	3564	16182	4727	11517	13260	8504	17677	5317	6678	5140	4313	14661	29474	6184	7772	3032	33833	33446	4178	26298
gamma-aminobutyric acid	1279	772	214	1076	399	740	1423	1413	404	861	312	1023	492	1511	1190	736	1660	952	1213	731	1581	1101	1406	571	5191	1479	2569	918	1243	1467
galactose-6-phosphate	49	387	146	109	102	70	133	178	128	59	80	11	84	70	104	102	116	118	97	170	63	369	765	110	77	76	106	204	137	54
galactose	22590	59228	11433	64095	21946	9411	47850	87874	36116	31366	15903	73048	23979	54857	62773	40417	82390	23302	31660	23273	19218	69147	143713	27292	37880	12655	173256	164103	17317	109687
fumaric acid	13458	33401	42295	15532	40496	26667	17446	30745	11423	18624	41294	7298	39990	14855	26419	23620	30258	43387	30996	35775	32761	16070	18088	29451	18335	36167	21867	26475	19998	28079
fucose	412	486	387	461	386	673	138	372	334	442	329	427	470	288	524	369	302	100	376	332	119	403	62	358	183	53	415	93	272	309
fructose-6-phosphate	366	25673	1965	3991	1776	2462	7739	1335	2086	893	1135	4234	6810	1342	4656	1099	2119	1714	1150	2969	611	26918	31306	3294	961	181	2670	22326	4586	3105
fructose-1-phosphate	304	568	332	326	343	346	665	154	306	344	352	603	561	406	371	456	268	193	348	398	248	794	956	550	322	147	411	19335	322	201
fructose	614	2509	437	625	661	327	5286	1975	5295	2531	510	1169	993	890	656	663	796	556	6293	566	2558	3729	3423	732	6338	264	689	1488	505	660
ethanolamine	12399	11987	10583	13464	11403	10122	15470	8605	11753	13003	11767	17379	22710	10904	10181	11168	10971	13662	12561	10057	9071	8782	10499	14219	17606	9945	14044	8204	12937	9454
erythronic acid lactone	460	403	338	619	514	461	549	810	694	479	351	108	573	659	645	541	608	500	478	377	533	308	730	494	392	453	461	641	856	712
erythronic acid	172	99	169	181	163	188	244	280	162	190	189	178	165	236	91	187	282	163	196	183	216	131	236	159	158	175	174	148	249	127
dodecanol	1937	1936	2151	2038	1846	1416	1566	2020	2205	2080	2126	1577	1673	2262	2534	1831	2155	1684	1920	2043	2000	1901	2181	1652	1674	2361	1944	2085	2178	2127
docosahexaenoic acid	8306	3580	4757	4233	5288	2960	7447	2058	5356	8015	4688	8674	3112	5809	4429	8748	5686	5460	3399	7890	6559	4216	11248	6229	8783	3413	6964	4406	4769	4188
dihydrocholesterol	839	648	804	953	417	334	723	1089	1012	882	800	472	463	662	536	959	722	480	785	777	642	852	1521	709	662	691	945	1439	853	696
dehydroascorbic acid	748	1292	2910	640	3634	797	960	795	415	595	641	536	613	801	923	396	687	605	1808	1136	384	2483	1149	800	436	408	735	621	940	698
dehydroabietic acid	852	694	656	562	446	596	493	848	732	675	623	532	531	870	734	776	690	504	779	583	1032	522	808	514	606	521	563	756	602	765
cytidine-5-monophosphate	636	474	296	208	405	682	505	714	366	426	351	212	1561	692	456	433	867	361	1980	419	1053	534	2113	400	422	440	303	278	531	951
cysteine	1302	1264	864	2094	911	1198	846	1218	329	761	1073	1515	1089	1155	2057	859	3287	1269	2569	1368	886	1075	1248	1456	2194	1813	1978	670	1081	685
creatinine	561771	492288	488680	395183	414283	413112	767510	276517	508430	425728	453886	469034	461132	489246	565887	590055	316351	591286	541893	470513	663107	388537	644181	471750	632395	494446	288106	192907	823351	211923
conduritol-beta-epoxide	152	76	104	123	201	253	168	289	198	186	235	181	211	180	41	229	240	224	198	105	237	232	179	216	167	123	198	161	168	292
citrulline	628	925	1014	713	902	675	738	873	956	970	889	791	1269	774	1337	840	878	827	915	731	790	837	855	976	870	661	642	944	809	1121
citric acid	125062	57332	83982	138426	123253	125901	38779	66669	131195	92799	75006	140517	89677	54238	53290	11477	20694	4575	71067	43241	4793	29424	46690	48623	71222	87602	48021	43271	61088	57845
cis-gondoic acid	7211	3138	4877	2704	4769	3001	6391	1720	3276	5441	4841	11669	2835	5781	4023	4933	3515	2784	5002	5129	6152	4740	6635	8728	8886	2113	4439	2009	4518	4908
isogondoic acid	115	97	725	139	167	511	257	343	201	139	198	117	140	292	143	102	218	107	151	202	228	107	45	281	174	122	294	96	186	120
cholesterol	267943	266488	323628	282950	279930	226845	242474	340883	297269	321591	367629	185950	147218	243348	314772	354116	252877	276257	393484	299813	260682	276637	343493	308744	216876	337107	243742	430105	228818	419746
cellobiose	655	2806	520	1425	525	376	2400	815	1339	620	354	2254	1092	773	2899	3008	786	2066	1820	1015	474	2602	8573	1009	1415	463	1037	6728	1889	1447
capric acid	442	565	895	907	716	535	501	755	697	1070	850	457	973	557	645	519	562	645	572	548	577	715	573	739	468	675	487	861	549	616
butyrolactam NIST	559	347	620	478	428	319	671	621	591	557	527	711	555	580	756	494	681	546	590	811	698	758	455	403	644	602	762	628	664	789
beta-sitosterol	1340	1353	1696	2539	1191	1145	1380	1988	2672	1509	1850	1083	416	1379	679	1374	1327	1026	954	1054	976	2051	1438	1212	1168	857	1498	2004	1855	737
beta-glycerolphosphate	132	341	179	212	305	253	613	316	205	203	239	402	281	182	428	416	287	215	408	320	297	313	337	316	358	376	236	221	393	354
beta-alanine	151	250	432	221	161	236	290	292	260	338	310	188	399	165	278	323	275	151	265	107	228	217	204	244	198	184	175	205	248	263
benzoic acid	1447	2075	3014	2032	2173	1491	1923	2356	3307	2282	1963	1170	2503	2391	2163	1887	1785	1940	2315	2566	1971	1859	1795	1585	1284	1932	1624	2533	2275	2092
aspartic acid	108534	62890	62664	97402	107591	112722	36919	300931	67806	57626	64359	108797	39247	45294	44828	132881	138401	89855	116693	40328	100334	27321	84037	63272	132852	132462	79362	165119	85507	159131
asparagine	2001	2808	994	1411	1791	2124	1534	1492	1088	1148	891	1977	2454	1386	1306	1671	1770	1874	2354	1139	2432	1308	2107	2188	1716	1762	1699	1097	1722	1621
arachidonic acid	16180	18634	21813	11021	20675	16214	20989	6356	9928	15689	19492	19163	24192	18680	15794	13953	13321	13619	10872	26156	11931	25211	15692	34989	22587	11359	19323	4945	11945	13289
arachidic acid	3353	2272	3377	2359	3013	2569	3957	2905	3094	3652	3023	4505	2305	4054	4081	4024	3315	3010	3172	3701	4075	2818	2713	3659	3981	2373	3287	2742	3225	4107
arabitol	1879	2586	2728	1652	1698	2819	1977	1498	2353	1957	3721	3013	3630	1621	2005	1469	931	2955	2871	3232	2211	2547	3454	4025	2577	2202	1592	2417	859	7115
aminomalonate	1495	1547	2510	2476	2524	1760	1502	2461	1284	1980	1924	1539	2163	1448	1289	1583	2368	1390	3084	1994	1352	1293	1408	2257	1342	1447	1817	2287	898	2455
allantoic acid	315	151	117	349	125	246	284	287	128	321	94	336	93	308	758	407	347	239	801	74	541	212	182	101	789	190	204	179	419	81
alanine	275812	215003	227051	296304	369178	448416	237261	327853	376106	277790	391713	379603	390712	135437	175710	441172	295167	436334	341169	357417	400326	236129	319464	333907	384933	329265	294146	189160	358425	216031
adipic acid	521	434	625	348	601	543	501	641	753	386	572	259	604	544	505	632	637	461	542	441	399	314	419	307	249	614	513	580	445	539
adenosine-5-monophosphate	12541	11999	11098	11797	9720	4680	16712	823	12263	8463	10549	4508	7228	11242	5479	5402	3479	7516	22065	8043	17543	11048	12639	7348	5209	10491	4662	1831	12588	872
adenosine	59387	1178	6229	15022	24223	31278	46379	29933	27944	101041	2198	572	425	57059	1184	45359	993	16849	21619	293	50837	1683	2579	732	930	9085	953	1290	20251	298
adenine	6267	3642	4880	3612	5291	4301	6724	5689	3732	6126	3962	2836	3215	5734	3950	4765	3456	3171	4110	3789	4902	3741	3111	4669	3195	4437	3228	3373	4031	2227
aconitic acid	263	135	123	243	249	243	233	190	193	239	213	368	320	209	279	138	199	106	301	160	144	144	263	181	198	256	139	125	217	205
5'-deoxy-5'-methylthioadenosine	960	842	705	591	659	683	1047	566	856	826	1089	425	458	699	630	575	461	643	796	497	932	918	810	657	711	829	522	546	1049	468
5-methoxytryptamine	217	216	221	415	253	182	436	491	418	302	246	278	188	244	285	1154	368	1095	372	185	486	272	479	112	317	143	135	596	362	168
4-hydroxybenzoate	237	159	252	181	248	187	95	268	290	275	195	164	344	187	414	222	223	136	198	217	256	199	257	201	222	204	195	314	182	257
3,6-anhydro-D-galactose	205	205	251	165	255	209	266	149	221	240	185	175	418	173	300	210	193	210	260	185	244	241	264	166	322	330	272	163	224	174
3-phosphoglycerate	159	157	180	322	361	148	200	1023	353	225	216	142	166	110	130	647	229	359	220	190	404	222	180	174	154	199	298	882	270	332
3-hydroxybutyric acid	2353	885	4717	1468	5897	5334	4224	2107	1559	3033	4724	1319	6207	4534	4924	2753	1626	804	3551	1307	2005	2002	608	1340	1443	4575	3086	1882	1868	2809
3-(1-pyrazolyl)-L-alanine	1667	1788	1162	2508	1115	1665	1090	1149	452	1090	844	2030	1257	1590	1858	614	4280	1540	3121	1152	1080	1448	1587	1888	2941	2150	2532	800	1523	975
2-monoolein	6553	5497	3718	6058	6218	3977	8104	1343	5471	6142	4463	6122	6291	7679	3229	7622	2591	2904	4632	3984	3436	7213	11812	9047	6052	1028	5947	2863	3885	1907
2-hydroxyglutaric acid	2311	1126	734	1374	433	503	694	424	1728	1187	686	1395	1226	2480	1337	575	543	1000	542	627	1063	2993	3088	565	2496	1002	1462	477	2242	604
1,5-anhydroglucitol	3811	1383	1784	3419	1928	1473	3001	2522	3031	3527	1739	4028	949	3997	2950	2772	2755	2600	1863	2407	2395	3604	3761	2905	5184	2446	3695	3225	3240	2713
1-monostearin	760	332	913	1117	476	738	941	1141	1176	775	975	1119	775	1307	1269	3320	607	1482	887	753	520	639	886	815	740	1604	1079	3193	698	666
1-monopalmitin	858	936	1059	429	967	595	1182	81241	866	2225	1056	1722	746	1130	660	1661	798	1445	872	840	395	686	726	1948	1177	504	1561	925	812	61711
1-monoolein	5321	2448	6838	3977	7115	3724	4796	1411	4498	6454	5565	10284	5017	219	2284	3754	1814	3010	2309	3898	2719	4504	1044	8744	5679	1041	4632	6981	3253	1213
1-hexadecanol	367	329	541	493	320	163	363	514	537	531	579	449	402	579	546	267	418	409	422	270	315	433	552	440	408	372	644	458	571	284
2,5-dihydroxypyrazine NIST	10425	7809	6540	8745	7268	8184	13273	5947	6924	7430	7424	5099	5225	8639	6017	4954	6343	10788	11577	7305	7386	7768	8020	10609	9445	9006	7689	2385	9592	3641
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention index	quant mz	KEGG	PubChem
xylulose NIST	553450	173	C00312	439205
xylonolactone NIST	535176	217	C02266	439692
xylitol	567437	217	C00379	6912
xanthosine	926133	325	C01762	64959
xanthine	701688	353	C00385	1188
valine	313502	144	C00183	6287
uridine	861508	217	C00299	6029
uric acid	730691	441	C00366	1175
urea	329351	189
uracil	385735	241	C00106	1174
UDP GlcNAc	627437	226	C00043	445675
UDP-glucuronic acid	587601	217	C00167	17473
tyrosine	671252	218	C00082	6057
tryptophan	780482	202	C00078	6305
trans-4-hydroxy-L-proline	457910	158	C01157	5810
tocopherol alpha-	1067809	237	C00376	638015
thymine	420133	255	C00178	1135
thymidine	349402	170	C00214	5789
threonine	409568	218	C00188	6288
threonic acid	497572	292	C01620	5460407
terephthalic acid	612262	295	C06337	7489
taurine	556690	326	C00245	1123
sulfuric acid	282411	227	C00059	1118
sucrose	912704	271	C00089	5988
succinic acid	370737	247	C00042	1110
stearic acid	787622	117	C01530	5281
squalene	976237	95	C00751	638072
sorbitol	667922	217	C00794	5780
sophorose	972799	319	C08250	441432
serine	395020	218	C00065	5951
salicylic acid	480699	267	C00805	338
ribulose-5-phosphate	735908	357	C00199	439184
ribose-5-phosphate	733959	315	C00117	439167
ribose	553135	217	C00121	5779
ribonic acid	599680	292	C01685	5460677
raffinose	1120886	361	C00492	439242
pyruvic acid	211003	174	C00022	1060
pyrophosphate	327517	110	C00013	1023
putrescine	588119	174	C00138	1049
proline	364716	142	C00148	145742
pipecolinic acid	404121	156		6931662
pinitol	622466	260	C03844	164619
phosphoethanolamine	604335	299	C00346	1015
phosphate	345365	314	C00009	1004
phenylalanine	537804	218	C00079	6140
pentadecanoic acid	674647	117	C16537	13849
pelargonic acid	399229	117	C01601	8158
parabanic acid NIST	464991	100	C00802	67126
pantothenic acid	690887	291	C12276	6613
palmitoleic acid	706508	311	C08362	445638
palmitic acid	713809	313	C00249	985
p-hydroxylphenyllactic acid	654036	308	C03672	9378
oxoproline	485935	156	C01879	7405
oxamic acid	338255	190	C01444	974
oxalic acid	260513	190	C00209	971
ornithine	619548	142	C00077	6262
oleic acid	779120	339	C00712	445639
octanol NIST	247010	187	C00756	957
octadecanol	755409	327		8221
nonadecanoic acid	822782	117	C16535	12591
nicotinamide	469827	179	C00153	936
N-methylalanine	285825	130	C02721
N-acetylaspartic acid	548028	158	C01042	65065
n-acetyl-d-hexosamine	746341	319	C03878	24139
N-acetyl-D-galactosamine	723255	202
myristic acid	634414	285	C06424	11005
myo-inositol	730022	305	C00137	892
methionine sulfoxide	637588	128	C02989	158980
methionine	483560	176	C00073	6137
methanolphosphate	289520	241		13130
mannose	645856	205	C00159	18950
mannitol	663215	319	C00392	6251
maltotriose	1176044	361	C01835	439586
maltose	954710	204	C00208	439186
malic acid	463180	233	C00711	525
maleimide	245118	154	C07272	10935
maleic acid	363611	245	C01384	444266
lyxose	541086	217	C00476	439240
lysine	663483	156	C00047	5962
lithocholic acid	1104161	215	C03990	9903
linoleic acid	777414	150	C01595	5280450
lignoceric acid	978597	132	C08320	11197
levoglucosan	569637	204		2724705
leucine	345168	158	C00123	6106
lauric acid	547906	117	C02679	3893
lactose	935640	191	C00243	440995
lactitol	959541	361	C13542	157355
lactic acid	217657	191	C01432	612
lactamide	265698	232		94220
isoleucine	359251	158	C00407	6306
isohexonic acid	698302	333		604
inositol-4-monophosphate	846510	315	C03546	440043
inosine-5'-monophosphate	1018687	169	C00130	8582
inosine	897184	230	C00294	6021
hypoxanthine	619128	265	C00262	790
hydroxylamine	255241	146	C00192	787
hydroquinone	422583	239	C00530	785
homoserine	443878	218	C00263	12647
hexuronic acid	667373	160		152867
hexose-6-phosphate	806282	387	C02965	208
hexitol	704741	217	C00392	453
hexadecylglycerol NIST	867593	205
heptadecanoic acid	751309	117		10465
guanosine	954962	324	C00387	6802
glycolic acid	227215	177	C00160	757
glycine	368707	248	C00037	750
glycerol-alpha-phosphate	590747	357	C03189	754
glycerol-3-galactoside	800205	204	C05401	16048618
glycerol	344466	205	C00116	753
glyceric acid	377495	189	C00258	439194
glutathione	761296	213	C00051	124886
glutaric acid	421260	261	C00489	743
glutamine	600315	156	C00064	5961
glutamic acid	529100	246	C00025	33032
glucose-6-phosphate	818275	387	C00092	5958
glucose-1-phosphate	594647	217	C00103	65533
glucose	659798	319	C00221	64689
gamma-aminobutyric acid	364801	102	C00334	119
galactose-6-phosphate	828102	387	C01113	439404
galactose	648756	319	C00984	439357
fumaric acid	390016	245	C00122	444972
fucose	578299	160	C02095	439650
fructose-6-phosphate	804279	315	C05345	440641
fructose-1-phosphate	803180	387	C01094	439394
fructose	641863	307	C02336	439709
ethanolamine	344719	174	C00189	700
erythronic acid lactone	407495	247	C02341	5325915
erythronic acid	512029	217		2781043
dodecanol	507619	243	C02277	8193
docosahexaenoic acid	902819	91
dihydrocholesterol	1082070	215	C12978	66066
dehydroascorbic acid	632888	173	C05422	440667
dehydroabietic acid	850374	239	C12078	94391
cytidine-5-monophosphate	700635	243
cysteine	500158	220	C00097	5862
creatinine	502599	115	C00791	588
conduritol-beta-epoxide	675635	318		9989541
citrulline	621404	157	C00327	9750
citric acid	617342	273	C00158	311
cis-gondoic acid	847372	117	C16526	5282768
isogondoic acid	851223	367	C16526	5282768
cholesterol	1078536	129	C00187	5997
cellobiose	943858	160	C01971	6255
capric acid	451790	229	C01571	2969
butyrolactam NIST	277199	142		12025
beta-sitosterol	1128225	129	C01753	222284
beta-glycerolphosphate	574470	243	C02979	2526
beta-alanine	435564	248	C00099	239
benzoic acid	339067	179	C00180	243
aspartic acid	480387	232	C00049	5960
asparagine	553078	188	C00152	6267
arachidonic acid	834339	91	C00219	444899
arachidic acid	856421	117	C06425	10467
arabitol	570685	217	C01904	94154
aminomalonate	455754	218	C00872	100714
allantoic acid	723539	259	C00499	203
alanine	243971	116	C00041	5950
adipic acid	474435	111	C06104	196
adenosine-5-monophosphate	1041375	315	C00020	6083
adenosine	918039	236	C00212	60961
adenine	646534	264	C00147	190
aconitic acid	586815	229	C00417	643757
5'-deoxy-5'-methylthioadenosine	967036	236	C00170	439176
5-methoxytryptamine	864466	174	C05659	1833
4-hydroxybenzoate	537925	223	C00156	135
3,6-anhydro-D-galactose	588886	231	C06474	16069996
3-phosphoglycerate	610734	227	C00597	724
3-hydroxybutyric acid	278632	191	C01089	92135
3-(1-pyrazolyl)-L-alanine	499548	218		151491
2-monoolein	941794	129		5319879
2-hydroxyglutaric acid	506306	247	C02630	43
1,5-anhydroglucitol	633969	217	C07326	64960
1-monostearin	959214	203	D01947	24699
1-monopalmitin	901749	129	C01885	14900
1-monoolein	952623	129		5283468
1-hexadecanol	679596	299	C00823	2682
2,5-dihydroxypyrazine NIST	397526	241		23368901
METABOLITES_END
#END