#METABOLOMICS WORKBENCH huyudie_20231108_174014 DATATRACK_ID:4448 STUDY_ID:ST002968 ANALYSIS_ID:AN004876 PROJECT_ID:PR001847
VERSION             	1
CREATED_ON             	November 9, 2023, 10:23 am
#PROJECT
PR:PROJECT_TITLE                 	Untargeted metabolomic studies of the PSD95-nNOS uncoupling agent against
PR:PROJECT_TITLE                 	post-stroke depression in rats
PR:PROJECT_TYPE                  	research
PR:PROJECT_SUMMARY               	To investigate the effect of nNOS-PSD95 decoupler ZL006 on PSD and its mechanism
PR:PROJECT_SUMMARY               	of action.
PR:INSTITUTE                     	Nanjing University of Science & Technology
PR:DEPARTMENT                    	Center of Molecular Metabolism
PR:LAST_NAME                     	Hu
PR:FIRST_NAME                    	Yudie
PR:ADDRESS                       	Nanjing University of Science and Technology
PR:EMAIL                         	huyudie@njust.edu.cn
PR:PHONE                         	+8618759270506
#STUDY
ST:STUDY_TITLE                   	Untargeted metabolomic studies of the PSD95-nNOS uncoupling agent against
ST:STUDY_TITLE                   	post-stroke depression in rats
ST:STUDY_SUMMARY                 	To elucidate the antidepressant mechanisms of the PSD95-nNOS decoupler ZL006
ST:STUDY_SUMMARY                 	using an innovative integrated metabolomics approach.
ST:INSTITUTE                     	Nanjing University of Science & Technology
ST:DEPARTMENT                    	Center of Molecular Metabolism
ST:LAST_NAME                     	Hu
ST:FIRST_NAME                    	Yudie
ST:ADDRESS                       	Nanjing University of Science and Technology
ST:EMAIL                         	huyudie@njust.edu.cn
ST:STUDY_TYPE                    	research
ST:PHONE                         	+8618759270506
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Rattus norvegicus
SU:TAXONOMY_ID                   	10116
#FACTORS
#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           	-	S1	Treatment:sham	RAW_FILE_NAME=N-S1-0804-POS.mzML; RAW_FILE_NAME=N-S1-0803-NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	S2	Treatment:sham	RAW_FILE_NAME=N-S2-0804-POS.mzML; RAW_FILE_NAME=N-S2-0803-NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	S3	Treatment:sham	RAW_FILE_NAME=N-S3-0804-POS.mzML; RAW_FILE_NAME=N-S3-0803-NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	S4	Treatment:sham	RAW_FILE_NAME=N-S4-0804-POS.mzML; RAW_FILE_NAME=N-S4-0803-NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	S5	Treatment:sham	RAW_FILE_NAME=N-S5-0804-POS.mzML; RAW_FILE_NAME=N-S5-0803-NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	S6	Treatment:sham	RAW_FILE_NAME=N-S6-0804-POS.mzML; RAW_FILE_NAME=N-S6-0803-NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	M1	Treatment:model	RAW_FILE_NAME=N-M1-0804-POS.mzML; RAW_FILE_NAME=N-M1-0803-NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	M2	Treatment:model	RAW_FILE_NAME=N-M2-0804-POS.mzML; RAW_FILE_NAME=N-M2-0803-NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	M3	Treatment:model	RAW_FILE_NAME=N-M3-0804-POS.mzML; RAW_FILE_NAME=N-M3-0803-NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	M4	Treatment:model	RAW_FILE_NAME=N-M4-0804-POS.mzML; RAW_FILE_NAME=N-M4-0803-NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	M5	Treatment:model	RAW_FILE_NAME=N-M5-0804-POS.mzML; RAW_FILE_NAME=N-M5-0803-NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	M6	Treatment:model	RAW_FILE_NAME=N-M6-0804-POS.mzML; RAW_FILE_NAME=N-M6-0803-NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	ZD1	Treatment:low	RAW_FILE_NAME=N-ZD1-0804-POS.mzML; RAW_FILE_NAME=N-ZD1-0803-NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	ZD2	Treatment:low	RAW_FILE_NAME=N-ZD2-0804-POS.mzML; RAW_FILE_NAME=N-ZD2-0803-NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	ZD3	Treatment:low	RAW_FILE_NAME=N-ZD3-0804-POS.mzML; RAW_FILE_NAME=N-ZD3-0803-NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	ZD4	Treatment:low	RAW_FILE_NAME=N-ZD4-0804-POS.mzML; RAW_FILE_NAME=N-ZD4-0803-NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	ZD5	Treatment:low	RAW_FILE_NAME=N-ZD5-0804-POS.mzML; RAW_FILE_NAME=N-ZD5-0803-NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	ZD6	Treatment:low	RAW_FILE_NAME=N-ZD6-0804-POS.mzML; RAW_FILE_NAME=N-ZD6-0803-NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	ZH1	Treatment:high	RAW_FILE_NAME=N-ZH1-0804-POS.mzML; RAW_FILE_NAME=N-ZH1-0803-NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	ZH2	Treatment:high	RAW_FILE_NAME=N-ZH2-0804-POS.mzML; RAW_FILE_NAME=N-ZH2-0803-NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	ZH3	Treatment:high	RAW_FILE_NAME=N-ZH3-0804-POS.mzML; RAW_FILE_NAME=N-ZH3-0803-NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	ZH4	Treatment:high	RAW_FILE_NAME=N-ZH4-0804-POS.mzML; RAW_FILE_NAME=N-ZH4-0803-NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	ZH5	Treatment:high	RAW_FILE_NAME=N-ZH5-0804-POS.mzML; RAW_FILE_NAME=N-ZH5-0803-NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	ZH6	Treatment:high	RAW_FILE_NAME=N-ZH6-0804-POS.mzML; RAW_FILE_NAME=N-ZH6-0803-NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	QC1	Treatment:blank	RAW_FILE_NAME=N-QC1-0804-POS.mzML; RAW_FILE_NAME=N-QC1-0803-NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	QC2	Treatment:blank	RAW_FILE_NAME=N-QC2-0804-POS.mzML; RAW_FILE_NAME=N-QC2-0803-NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	QC3	Treatment:blank	RAW_FILE_NAME=N-QC3-0804-POS.mzML; RAW_FILE_NAME=N-QC3-0803-NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	QC4	Treatment:blank	RAW_FILE_NAME=N-QC4-0804-POS.mzML; RAW_FILE_NAME=N-QC4-0803-NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	QC5	Treatment:blank	RAW_FILE_NAME=N-QC5-0804-POS.mzML; RAW_FILE_NAME=N-QC5-0803-NEG.mzML
SUBJECT_SAMPLE_FACTORS           	-	QC6	Treatment:blank	RAW_FILE_NAME=N-QC6-0804-POS.mzML; RAW_FILE_NAME=N-QC6-0803-NEG.mzML
#COLLECTION
CO:COLLECTION_SUMMARY            	After one week of adaptation (290-320g), the rats underwent middle cerebral
CO:COLLECTION_SUMMARY            	artery occlusion (MCAO) surgery to induce focal cerebral ischemia: referring to
CO:COLLECTION_SUMMARY            	literature, the thread embolism method was used to induce focal cerebral
CO:COLLECTION_SUMMARY            	ischemia for 60 minutes. Rats were evaluated by Longa scoring at 1h and 24h
CO:COLLECTION_SUMMARY            	after surgery. Rats with Longa scores of 1-3 were included in subsequent
CO:COLLECTION_SUMMARY            	experiments. Penicillin was given daily to the rats for 3 consecutive days after
CO:COLLECTION_SUMMARY            	surgery. 3 days later, chronic unpredictable mild stress (CUMS) combined with
CO:COLLECTION_SUMMARY            	social isolation modeling method was used to establish the PSD model. The CUMS
CO:COLLECTION_SUMMARY            	model included: day-night reversal for 36 h; water deprivation for 18 h; food
CO:COLLECTION_SUMMARY            	deprivation for 24h; humid environment for 24 h; 45° inclined cage for 18h;
CO:COLLECTION_SUMMARY            	forced swimming in 4°c cold water for 5 min; 45°c stimulation for 5 min; tail
CO:COLLECTION_SUMMARY            	pinch for 1 min. Rats were subjected to one of the stimuli randomly at a fixed
CO:COLLECTION_SUMMARY            	time every day in an unpredictable way. Each stimulus was used no more than 4
CO:COLLECTION_SUMMARY            	times over 3 weeks. The rats in the Sham group were group-housed with 4-6 rats
CO:COLLECTION_SUMMARY            	per cage. Rats that died or underscored during the experiment were replaced by
CO:COLLECTION_SUMMARY            	the same batch of rats, the success rate of MCAO surgery was 83%. After 21 days
CO:COLLECTION_SUMMARY            	of CUMS, the low-dose and high-dose ZL006 groups received intraperitoneal
CO:COLLECTION_SUMMARY            	injection of prepared drug solution (10% ZL006-DMSO solution, 90% ethanol: corn
CO:COLLECTION_SUMMARY            	oil: saline = 1:1:8, 2% Tween-80), while the Sham and Model groups received the
CO:COLLECTION_SUMMARY            	same volume of solvent.
CO:SAMPLE_TYPE                   	Brain cortex
#TREATMENT
TR:TREATMENT_SUMMARY             	The rats were divided into 4 groups: Sham operation (Sham, S) group, Model (M)
TR:TREATMENT_SUMMARY             	group, low-dose ZL006-10mg/kg (ZD) group, high-dose ZL006-20mg/kg (ZH) group.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	After euthanizing the rats, the brains were rapidly removed and the brain
SP:SAMPLEPREP_SUMMARY            	cortical tissues were separated on ice and stored at -80°C. 30 mg of each
SP:SAMPLEPREP_SUMMARY            	sample was added to 450 μL pre-cooled MeOH: H2O (4:1, v/v) and zirconium beads.
SP:SAMPLEPREP_SUMMARY            	The homogenizer was pre-cooled and homogenized at 50 Hz for 3 × 15 s with an
SP:SAMPLEPREP_SUMMARY            	interval of 5 s. After standing at -20°C for 1 h, samples were centrifuged at
SP:SAMPLEPREP_SUMMARY            	16000 g and 4°C for 15 min. The supernatant was collected, a portion of each
SP:SAMPLEPREP_SUMMARY            	brain tissue sample was taken as quality control, the remaining samples and QC
SP:SAMPLEPREP_SUMMARY            	were evaporated to 4/5 of the original volume under a nitrogen blower. Excess
SP:SAMPLEPREP_SUMMARY            	water was removed using a freeze dryer and stored at -80°C. The samples were
SP:SAMPLEPREP_SUMMARY            	reconstituted with 200 μL methanol/water (1:1, v/v). After vortexing for 30 s
SP:SAMPLEPREP_SUMMARY            	and ultrasonicating on ice for 1 min, samples were centrifuged at 16000 g and
SP:SAMPLEPREP_SUMMARY            	4°C for 15 min. The supernatant was transferred to UPLC injection vials for
SP:SAMPLEPREP_SUMMARY            	LC-MS analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Shimadzu 20AD
CH:COLUMN_NAME                   	Waters ACQUITY UPLC BEH C18 (100 x 2.1mm,1.7um)
CH:SOLVENT_A                     	100% water; 0.1% formic acid
CH:SOLVENT_B                     	100% acetonitrile
CH:FLOW_GRADIENT                 	0-3 min，75%B；3-6 min，75%B-70%B；6-7 min，70%B-65%B；7-10
CH:FLOW_GRADIENT                 	min，65%B-40%B；10-10.1 min，40%B-95%B；10.1-15 min，95%B
CH:FLOW_RATE                     	0.3 mL/min
CH:COLUMN_TEMPERATURE            	40
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	ABI Sciex 5600+ TripleTOF
MS:INSTRUMENT_TYPE               	Triple TOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	Data was collected in ESI positive ionization mode. The conditions of the ESI
MS:MS_COMMENTS                   	source were set as follows: nitrogen was used as nebulizer gas and auxiliary
MS:MS_COMMENTS                   	gas, gas 1 (GS1) 55 psi; auxiliary gas (GS2), 55 psi; curtain gas, 35 psi; ion
MS:MS_COMMENTS                   	source temperature, 550°C; spray voltage, 5500 V (+). In TOF MS-IDA-MS/MS
MS:MS_COMMENTS                   	acquisition, the TOF MS mass scanning range was 100-1250 m/z, and the
MS:MS_COMMENTS                   	accumulation time was set to 0.10 s/spectrum. The product ion scanning mass
MS:MS_COMMENTS                   	range was 50-1250 m/z, and the accumulation time was set to 0.05 s/spectrum.
MS:MS_COMMENTS                   	Independent analysis (IDA) mode was used with high sensitivity mode for product
MS:MS_COMMENTS                   	ion scanning. For better spectrum quality in IDA mode, the parameters were set
MS:MS_COMMENTS                   	as follows: declustering potential -80 V, collision energy -35 ± 15eV, ion
MS:MS_COMMENTS                   	intensity not less than 100 cps, isotopes excluded within 4 Da, ion tolerance 50
MS:MS_COMMENTS                   	mDa, maximum 10 candidate ions monitored per cycle, dynamic background
MS:MS_COMMENTS                   	subtraction turned on to improve sensitivity for low abundance or trace
MS:MS_COMMENTS                   	analytes. External calibration was performed every 6 samples for TOF MS and TOF
MS:MS_COMMENTS                   	MS/MS automatic calibration.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	log2 (peak area)
MS_METABOLITE_DATA_START
Samples	M1	M2	M3	M4	M5	M6	S1	S2	S3	S4	S5	S6	ZD1	ZD2	ZD3	ZD4	ZD5	ZD6	ZH1	ZH2	ZH3	ZH4	ZH5	ZH6	QC1	QC2	QC3	QC4	QC5	QC6
Factors	Treatment:model	Treatment:model	Treatment:model	Treatment:model	Treatment:model	Treatment:model	Treatment:sham	Treatment:sham	Treatment:sham	Treatment:sham	Treatment:sham	Treatment:sham	Treatment:low	Treatment:low	Treatment:low	Treatment:low	Treatment:low	Treatment:low	Treatment:high	Treatment:high	Treatment:high	Treatment:high	Treatment:high	Treatment:high	Treatment:blank	Treatment:blank	Treatment:blank	Treatment:blank	Treatment:blank	Treatment:blank
uridine	8.162808393	8.581761049	8.712288016	9.677805784	8.330214496	8.660963593	8.48776491	9.789578752	9.063821673	8.702625425	9.94165919	9.943401641	9.84784286	9.384765875	8.900142354	8.694953025	8.899636603	8.308119467	10.18677571	11.03769752	10.2357466	10.8168727	10.89751069	10.38153825	10.38866858	9.774672059	10.18880954	9.270642388	10.28518128	10.25189617
tryptamine	9.012729761	9.016372424	9.299205325	9.023441367	8.432581113	7.907081712	6.179136555	6.825040371	7.99034078	5.374177282	7.401271205	8.358700547	9.423028018	8.28458402	9.575170531	6.908408791	8.649088741	7.447295997	8.566511799	8.945934287	7.892697124	9.011858696	9.027357934	8.375827359	8.403566253	8.151481505	8.614111546	9.128476927	8.100578332	8.371457548
Tripalmitin	8.078063084	7.694671191	7.48394802	7.873431492	7.263735105	7.439088454	7.044348774	7.072707697	6.737334913	6.647747245	7.12852805	6.559694726	6.095221422	6.710085308	6.099246798	5.403757517	5.784152208	6.015552033	6.819902385	7.560789796	7.094691685	6.918881577	7.210808882	7.62998888	7.031094307	7.136588186	6.913630372	6.824321731	7.856977876	6.770469354
triglyceride	9.105803853	9.24897442	9.370396899	9.37036714	9.632722238	9.729086922	9.520369759	9.726521234	9.451906547	9.826040322	9.4637666	9.377812831	9.082184289	8.982878421	9.272293823	8.811464784	9.052497054	9.248074841	8.401180343	9.167988825	8.856081426	8.528240897	9.051771807	8.94856718	8.94061911	9.048793945	9.073394542	8.876302973	8.885388066	9.079226936
testosterone	5.896274561	8.148193144	8.352414976	8.420964091	8.79102862	9.131144325	8.219466645	8.032888941	5.57097379	6.006170818	7.487010128	5.853500353	7.003737425	8.421289575	5.722843102	7.217950423	7.150262042	6.501381743	8.574298937	7.950218453	7.336884653	7.814221516	8.809801769	9.839257811	7.92970167	8.2611473	8.059999844	8.308222123	7.62801428	8.243917188
taurine	10.23339375	10.07400702	10.47399252	9.708409037	10.222969	9.696832513	9.362069296	9.618261245	9.630917756	9.833349189	9.880797921	9.343865584	9.813295207	9.323713969	9.735116441	9.928179984	9.98198814	9.690974837	10.35342004	10.15066607	10.02837336	9.891999302	10.44102069	9.971775078	9.548311598	9.502163989	9.739819045	9.453108152	9.762228704	9.452789669
Sulochrin	7.03211686	7.253759431	6.899370972	7.22553245	6.877503222	7.198142898	6.358207323	5.512934565	6.768493898	6.104301862	6.311430735	6.321234393	6.718178568	6.653665026	6.824013483	7.227862832	6.887836161	7.680361261	8.030327318	7.54926429	7.294749471	7.896134363	7.509962606	7.366669911	7.538510386	7.448888413	7.651357284	7.332369595	7.592724253	7.500956377
spermidine	8.752616922	8.347984998	8.62397857	8.153743392	8.354678554	8.343717815	8.469050125	8.573847365	9.09479574	9.247544371	8.138268545	8.529708742	10.0084918	9.615816379	10.03140892	10.10497178	9.710007882	10.23838458	8.652357882	8.766730347	9.000700013	8.609241243	9.010971203	9.207800648	8.745758222	8.523485119	8.624468719	9.037224239	8.826460297	8.48414023
riboflavin	10.89903875	10.72315379	11.0462277	11.16021774	11.95493285	10.83164731	10.73966009	10.8954728	10.90503085	11.82542098	11.68948991	11.22850963	10.78577414	11.01115222	11.2959809	10.79352546	11.22650715	12.06995232	11.39138033	11.63253675	10.42687945	11.46689295	11.1851582	11.69848664	11.63675026	11.02268093	11.15376336	11.22789236	11.18901622	11.5126689
ribitol	5.188939116	5.332129969	3.687118425	4.315535539	6.211381923	5.15193805	4.829316048	4.961090055	4.407786749	4.507608517	5.51653435	5.940324984	5.233243692	5.953199882	4.735143142	3.648698356	4.795275541	4.818295993	6.047746606	4.923729652	5.362152929	5.919466443	2.709850949	3.618790089	4.484653012	5.048881518	5.035699477	5.033346411	2.634406139	6.263994463
Purine	8.763510123	9.221724011	7.840224927	8.220289194	8.818232205	8.756588144	8.677784729	8.271049763	7.718148627	7.192841209	9.274033382	9.35105158	9.28480901	8.938670484	9.057067002	8.067831401	8.997862028	8.646380065	9.069079198	7.497983532	8.413942261	9.314260511	6.466301415	8.353932656	8.333134922	8.56243585	8.596696925	5.47998713	8.815276695	8.840595262
Phenylacetylglycine	6.876023562	6.504133836	6.753744572	7.168979916	6.626483541	6.701213741	6.192080125	6.173515932	6.26828215	6.648331338	5.684010895	6.481768258	5.157120023	6.498833757	6.473220102	6.396895348	4.728161028	6.364720399	6.037586781	6.373623681	6.577052602	5.9924355	6.760221251	6.608178485	6.466478426	6.37332687	7.305408781	6.338061836	6.451729374	6.562307294
O-phosphoethanolamine	9.577765776	10.046084	9.955122851	9.966421409	9.989287029	10.23601319	9.715992711	9.632727853	9.818132017	9.51020385	9.309968545	9.692367152	9.549824077	9.324825281	9.375007211	9.57284792	9.276402663	9.426176258	9.932658603	9.827805412	10.21880975	10.01529525	9.994024481	9.9032816	9.4943682	9.550701228	9.47375724	9.270865038	9.621090181	9.489721205
octanoic acid	6.581512733	6.852766442	6.924282799	6.710781082	7.070413166	6.382555454	6.554152274	6.56521296	6.334289632	6.495838901	6.341630732	6.426818724	6.413966541	6.849500753	6.264564624	6.927889758	6.932092769	6.439324619	6.66261499	5.805538645	6.073543896	6.396993705	5.762165094	5.866465378	5.018639224	5.845112151	5.914744528	5.363281694	5.612878668	5.162009327
N-phosphocreatine	7.600751102	7.295170384	7.290907098	8.862598341	7.772151728	8.656032393	6.226757879	8.052669257	6.701403083	7.89506058	5.232263147	8.937954268	8.940161991	10.96976413	10.24940798	9.683421929	8.81513924	8.883304046	7.951892905	8.562969796	8.174848187	9.065533692	7.692146425	8.496717818	9.150126261	9.314216137	8.891304846	8.180707669	9.466907071	9.219305833
N-methylnicotinate	6.695103483	7.853145188	7.191496886	8.127541341	8.274337551	8.574692071	7.652338632	7.913393107	4.792533063	7.001308102	9.412543943	6.780343939	7.89006026	6.906759956	6.37294614	8.0850156	7.784545828	7.508037902	7.824446322	7.662414424	8.128472727	7.868265697	7.478080454	8.121957536	7.617328608	7.751287474	7.779651132	7.655095742	7.227007901	7.945489324
nicotinic acid	14.45902053	14.48667923	14.28738957	14.42059222	14.12914085	14.07660996	13.71417067	12.93273626	14.10282872	13.24196817	14.55706917	13.71283215	13.92162219	13.29623392	14.02640393	13.8404156	13.78515165	14.67451691	14.46992836	14.44906278	13.80735946	14.20677194	14.5894691	13.99594533	13.99972665	13.93481655	13.85861885	14.80612213	13.78698919	13.89722081
nicotinamide	15.08885472	14.90724223	15.17174628	15.59805895	16.68191629	15.09881509	16.06575148	16.44182837	14.66319379	16.10760864	16.30691143	16.22969173	15.90939356	15.96472701	16.23254319	15.66956273	15.87430414	16.44520864	14.88898659	15.641858	15.14724458	15.06401332	15.64379164	16.46415432	15.73023018	15.60214214	15.7482759	15.53840935	15.53294904	15.81389563
N-acetylputrescine	6.507789052	6.229940813	6.277101043	6.534717754	5.51004314	5.607823138	6.634549536	6.966696775	6.410444932	6.288106359	6.315181034	6.145655696	6.37387907	7.293274449	6.312089179	6.156980489	6.717311458	5.671421052	5.929587129	6.471242159	6.357764607	6.211593637	6.167602402	5.929133162	6.245804065	6.621732507	6.20879501	7.143179296	6.262122988	6.276756147
N-acetylneuraminate	12.11595498	12.48772898	12.06872623	13.00246696	12.15415781	12.36577204	11.62303227	11.1151884	11.95468163	11.20258545	11.57909937	11.42505352	11.78183952	11.91268143	11.25901414	11.36801531	12.16450659	12.1370808	13.36200352	13.72428392	12.81181849	13.77444926	13.08042283	12.97839097	13.76111155	13.56030752	13.52625075	13.66511122	13.66237924	13.71364871
N-acetyl-L-aspartic acid	12.35836924	12.40209581	12.45630908	13.03211617	11.67811895	12.42355857	12.77764862	12.48422901	12.87260628	12.89527285	12.08601573	12.08294824	11.78176985	12.17709598	11.66286444	12.87383867	13.02470642	12.25047118	12.60633317	13.04874879	12.31503195	12.80640712	13.06318224	12.16884659	12.99361804	12.72199167	12.55568259	12.65314562	13.05851828	12.80176397
N-acetyl-D-glucosamine	7.106804358	8.590817309	7.942990094	8.592456404	8.181587152	8.536198495	7.910338031	8.806295579	7.404266629	6.719516815	8.889562813	8.723250026	8.92829046	9.283018746	7.696047123	7.801496926	8.445407886	6.819857534	8.563868342	7.810080838	7.863570681	8.687759005	7.046020986	6.74458488	8.556432333	8.40184009	8.229495844	8.730181509	7.930547888	8.718796334
N-acetyl-D-galactosamine	8.784073503	9.137104086	8.873497586	8.714578388	8.992173488	9.143770299	9.448297696	9.178817188	9.528714296	9.200948257	9.382884685	9.047524576	9.557431159	9.376820793	9.30832524	9.116338833	9.130042697	9.565418835	8.448691289	8.409431188	8.770211199	8.397831672	8.216286618	8.341082419	9.165481351	8.900801543	9.37742937	9.137499156	8.982412045	9.173163927
L-tyrosine	10.70413271	11.15077375	10.89877948	11.86282669	12.28943463	11.06892167	11.50198995	11.51587179	9.981675288	10.49038818	11.1813738	11.86427574	11.17490035	11.43476514	11.16544811	11.24111726	11.48264151	11.22519615	11.14346077	11.0566737	10.95615477	11.473944	10.95808013	11.47109877	11.05107358	11.01120359	11.07061292	10.96460923	11.13681475	11.00853756
L-threonine	8.947399173	9.116129199	9.702871596	9.12411294	8.864982964	9.299739515	8.278504305	9.528769898	8.82663426	9.422642952	9.207464403	9.253677968	9.616721273	9.338820024	9.224961047	9.795689052	9.153780318	8.669722179	8.022392333	7.479104407	7.608918237	7.959765955	7.909806294	8.165546579	9.164020102	9.234593221	8.909926126	9.098669958	8.8078887	9.384254036
L-proline	12.8032241	12.97367468	13.15717219	12.93328434	13.43532601	13.02199718	12.71867287	13.25061055	12.56670646	13.48438229	12.99293328	12.65432469	12.89244254	13.24984509	13.04704294	12.97637373	13.131254	12.93631244	13.15334585	13.29195801	13.4615892	13.29040061	12.91423965	12.94232761	12.86146548	12.58835803	12.7958214	12.63012236	12.81464324	12.76179936
L-phenylalanine	10.65534175	11.58420858	8.782832415	11.72705004	12.32842428	10.96977713	12.4162154	10.88650785	10.11248795	8.377297024	11.64362277	13.34526587	13.76025601	13.52387509	12.29039068	10.73738834	12.55325399	13.25639499	11.74550552	10.77875101	11.38029185	12.90195411	8.573079734	11.7969091	12.35658439	12.44478381	12.53761698	12.22791681	11.90025902	12.7876564
L-ornithine	8.961864858	8.704182946	8.653778885	9.28327991	8.391660985	7.822365089	8.648383746	8.824733829	7.88893541	7.980531126	8.097187996	8.366281249	8.336452213	8.940682458	8.7880629	8.395121929	8.820918588	7.764698369	7.93138017	8.907043465	9.398242652	8.651680502	8.699630155	7.881908263	8.476381756	7.355560635	8.53174417	8.527442509	7.73329676	8.233614227
L-methionine	7.143352187	7.829196566	9.376161525	7.124209795	8.7393973	7.149952633	6.398606683	7.169289943	7.087194189	7.073694265	8.406265478	6.819115438	7.123841889	6.299707929	8.311087824	6.518712887	6.692604183	6.679450419	7.765392044	7.476194175	7.890820399	7.629537359	8.915086481	8.500000174	7.276868903	7.03390311	7.257089691	7.583021622	8.472247659	6.343594827
L-leucine	10.70352836	10.57138333	10.63125697	10.33604742	11.12836993	10.51452168	10.90100012	11.15149371	10.63725433	11.05940058	10.6833837	10.30788199	10.84697517	11.33556368	11.00907145	9.847123334	10.56787349	10.7858182	10.3099593	11.0722254	11.13391511	10.49184369	10.52517883	11.15143311	10.84912567	10.58840666	10.70952153	10.57121913	10.62257569	10.8592917
linoleate	7.229141068	7.207001717	8.026157112	7.499690534	7.110767045	6.284784957	8.05233973	8.872733025	7.971908213	8.723695024	7.854477257	6.647963929	6.926788541	8.837574824	7.521606317	6.426540572	7.51339426	6.440308309	7.442818397	8.674863854	9.085602419	8.258990513	8.151337122	8.271268719	7.938009391	8.184215622	8.611702373	7.771453799	8.29461123	8.039163086
L-glutamic acid	15.74063403	16.08106746	16.24728636	16.05801875	16.00347852	16.07642832	15.78679616	15.82006292	15.99194969	15.94148509	15.87816833	15.76200712	15.56891866	15.55896918	15.7850404	15.68125912	15.60467612	15.67567787	15.9117281	15.88444152	15.99283613	16.08466912	16.04778695	15.996831	15.83512972	15.59781819	15.5925292	15.66021122	15.78499648	15.71024758
L-gamma-glutamyl-L-cysteine	7.206333644	6.989742073	6.884164712	7.030090431	7.212744289	7.035734366	8.660508677	8.178512187	6.572215578	8.746673689	9.532220151	7.511551731	6.979009827	6.362447516	8.567179681	8.603978862	7.316656079	8.209454356	5.606248763	6.592667668	8.416705875	6.260839004	7.191737796	6.022988099	8.849878902	9.051886651	6.408420295	8.945536924	8.928109653	8.411126376
leukotriene D4	8.633456969	8.91702838	8.07495104	8.52685722	9.333411195	9.216185074	8.776832788	7.986188457	7.642110375	8.686111292	8.573134079	7.278646058	7.009938853	8.45229276	7.872815545	7.198906048	9.26137262	8.603455439	9.433466153	9.890533986	8.769957215	9.407972623	7.883103846	7.800239595	8.822399121	8.676042406	9.26786403	8.007651369	8.75315667	9.033885721
L-arginine	11.77752051	11.62295001	11.42437687	11.65426161	11.69519482	11.69232504	11.93899631	12.14073338	11.47618006	11.9612282	11.68446155	11.70652593	11.89340459	12.22121656	11.76498496	11.94803511	12.10327539	11.84036377	12.33506753	12.63581485	12.43261977	12.20397784	12.23726034	12.09867979	11.8501745	11.6158587	11.73335696	11.63428142	11.82513436	11.75637169
L-arabinitol	12.47625724	12.47929954	12.7859829	12.75312074	13.11997462	12.60795168	12.65016691	13.02672012	12.79599853	13.15526043	12.694316	13.05307966	12.75155887	12.85346072	12.93964634	12.81123585	12.78426374	12.9523861	12.74863805	12.9604621	12.56201758	12.75244014	12.98570342	12.96594535	12.84932366	12.70994455	12.72807513	12.71514768	12.75871427	12.82159632
lanosterol	6.529868345	6.523692684	6.325206155	6.115311209	5.378093512	6.483392486	5.928058714	6.140899834	5.963475057	5.736313808	7.7378257	6.513705972	7.09148599	4.714770887	5.810206448	6.205285991	6.261318133	5.847876316	6.302828754	5.913228675	6.03373926	6.413787769	6.570111393	7.041830077	6.400097013	6.106254746	5.142121509	6.559086686	6.410920915	5.930086011
isopalmitic acid	13.93002902	11.95429883	11.24671657	12.14113635	12.75793892	12.71109123	11.99474795	10.55829079	12.67883172	12.3284117	6.329952043	11.81882233	9.739886084	10.93287669	11.81234692	11.4584324	12.68864565	12.25996163	13.2765467	14.65233625	13.4507987	13.28496082	13.46815991	12.47387656	12.1602816	12.14590903	12.05530666	11.9611219	13.6136724	11.27261564
Indole-3-acrylic acid	5.483946043	7.196877047	8.672295076	10.11869901	12.09355972	8.874047324	11.75113616	11.78041868	10.86794008	12.20261268	9.858086012	11.7965673	11.61641577	12.51599168	11.69237857	12.3261995	11.97778851	13.76266461	9.255532529	10.88351466	9.421979962	10.29015128	11.62427026	12.13437824	9.509806841	9.245409641	9.481768447	9.159878623	6.838267823	10.98760684
icosanoic acid	8.060925073	7.66707075	6.886452603	7.745555727	9.115807432	8.149599907	7.440569948	7.866778612	6.367708645	7.983826	7.440841563	7.523444259	7.503055701	7.499773743	7.588682274	5.81631335	6.910789529	7.69250841	5.849619734	7.271919251	7.923603993	6.956381774	5.533030416	7.010180911	7.493912775	8.14300253	6.681397605	7.526462851	7.325942685	7.823702974
hypoxanthine	11.1987235	12.07913757	12.59833741	11.53754046	12.39496332	12.8878146	11.36843349	11.48509974	11.56076851	11.71260755	11.99526843	11.60040525	12.38757557	10.59082871	11.9625365	12.41800929	10.76979083	12.27191109	9.981356523	9.305717166	10.41928381	9.726013644	10.85597415	11.61423126	11.17090744	11.35254507	11.33534225	11.21204816	11.20463203	11.27482166
Hydroxyphenyllactic acid	6.895826379	6.445592164	6.430459247	5.951395006	5.413886155	6.73594758	4.952945853	4.581820589	5.574870204	5.731811769	6.316193937	4.838795991	5.03722572	4.864449287	6.256946815	5.256378199	5.108256968	6.084304501	5.138235053	5.52759123	5.115071092	5.155940081	5.514842564	5.282615864	4.622746966	4.860292093	3.732020779	4.849884254	4.528385026	4.56721083
guanine	10.5200224	11.21255483	10.84872518	9.801422149	10.91399227	11.03659135	9.075127686	9.925017041	10.50114981	11.05970516	10.66724442	10.42868585	9.750438404	9.211082446	8.814098081	8.496092004	8.386629103	9.175252212	8.66497196	6.324616118	8.290591153	9.329520118	5.256173417	8.400793388	11.0659452	11.12878181	11.09640558	10.76343095	11.09555996	11.17164478
glycylglycine	9.298527314	8.562109893	8.718051847	7.918044321	9.842123705	6.762001661	8.941568476	8.551763227	7.844079939	7.777647804	8.401476086	8.45584322	8.008518674	8.242515695	8.580327417	6.673982687	8.890166814	7.908841708	9.454168824	9.15307185	9.154678943	9.493961846	8.799173425	10.30273686	8.767976997	8.048862265	9.111317337	9.011365577	8.995894171	8.189502173
glycine betaine	12.25445549	12.21732222	12.37338154	12.01309808	12.8088885	12.72207138	11.49969915	12.17443789	11.62662717	12.12013812	11.96783862	12.20028273	12.47912361	11.62446288	11.91423194	11.9970425	11.99077066	12.05424645	12.61346435	12.52920552	12.09780965	12.23049992	12.60321192	12.97103697	12.24792339	11.84398129	12.10048743	11.97585957	12.10138636	12.12522191
glycine	7.962764551	7.824306657	8.050529375	8.382274632	9.003682054	8.549424368	8.067845371	9.013206979	6.855805893	8.998915016	8.404451547	8.318476559	8.181051284	9.270887706	8.740485682	9.164282333	8.586952622	8.767059879	8.481021186	8.816705883	8.228431787	8.12129298	8.512707885	8.522333251	8.329203853	8.328240877	8.538135408	8.12438249	8.440461703	8.336883341
glutathione disulfide	15.51095559	15.40444253	15.98332275	15.67704408	16.18529643	15.82283549	14.38145537	15.115721	15.70009742	14.72356283	15.44555106	15.83513754	16.1941156	14.65726777	15.36941369	15.45939325	15.41118034	15.44774315	17.02765841	17.54088362	15.58957193	15.95992306	18.20345578	16.36462937	18.8973854	18.71466803	18.5315972	18.57881004	18.42912084	19.15348385
glutathione	14.16183794	13.22896453	14.49089009	13.93203624	13.04873231	13.77715333	13.56060838	13.79017254	14.85793837	14.80036016	15.5204177	14.75852002	14.25608042	12.31889698	14.93826504	14.52067154	13.03424546	15.34476606	12.46098538	13.41331666	11.48700282	11.92636883	15.54280303	15.48218957	14.46356195	13.38707387	14.39678143	14.30813615	14.67975097	13.69361709
gamma-linolenic acid	7.19177738	6.961183758	6.26602836	7.739771467	6.224541358	7.357986518	6.197764587	6.821173203	6.465115021	7.787390462	6.441500404	5.422310628	6.977264442	7.112145361	5.758279695	6.487516512	6.205016494	6.787230259	6.030821539	8.120706779	9.071738833	7.208661584	6.44504014	5.837178309	5.680110696	6.930733899	5.873111154	6.712923029	6.133457306	5.984385513
estrone	5.290043558	4.359394037	4.881651056	5.840481736	4.158997782	4.80003511	3.70117492	5.237432437	4.953115157	6.817754074	4.017895995	5.43558439	4.43856766	5.348439463	4.148640483	6.477506803	4.392449198	4.662554262	4.679334831	4.370470556	4.615651329	5.039723293	4.062694571	4.002371954	3.432670439	4.017810394	4.289901158	3.763042072	3.72072799	3.711080001
epitestosterone	10.67460128	11.3087002	11.84310237	10.20304266	10.14304517	9.796610661	10.78267811	10.42571121	10.37345735	10.4925246	12.00998421	9.884963952	9.710523762	10.8517675	13.32000697	10.65374092	11.51849717	10.18108671	11.18670765	11.00756741	12.79003241	12.11418593	11.22590307	9.943074514	12.07017715	12.15339416	12.01131406	12.19151767	12.01319719	12.11228317
D-tryptophan	12.71115923	12.55597331	12.74850843	13.37692923	12.86225552	12.47287306	11.93499013	12.30939721	11.25872976	11.78202508	11.90384979	11.73217274	11.75754853	12.18988404	11.5285555	11.96110423	12.35349104	11.61949778	12.86056146	13.6660243	12.62460262	12.87591969	13.61614378	13.02672561	13.525722	12.83037025	13.04506936	13.21041278	13.21985385	13.34626706
D-serine	8.825700142	9.146008462	9.274255602	9.185966621	8.983379406	8.853012861	8.642764323	8.484100767	9.078191443	8.492484453	8.6727013	8.722144315	8.71156585	8.305903483	8.58950265	8.663036901	8.821298887	8.615913317	9.290255264	9.171368916	9.167452744	9.467538586	9.414908958	9.113893113	8.573597192	8.557102222	8.378816829	8.389833039	8.606451736	8.543370091
D-Pyroglutamic acid	16.26531828	16.58137522	16.58547916	16.50524947	16.61797441	16.60485061	16.13621887	16.0831289	16.29848565	16.09413905	15.96988875	16.07959418	15.99657786	16.14946594	16.18037307	15.9925215	16.06333666	16.12299827	16.37240903	16.38689301	16.36590093	16.40642443	16.32662674	16.15056106	16.02608185	15.95882863	15.99187665	15.96960636	16.03847562	15.98197384
D-phenylalanine	12.3112499	13.03500025	12.24019911	11.18334767	12.96740012	11.96830511	11.01486678	8.60251271	11.66111722	9.318088436	11.90267171	10.28245161	10.28671299	10.97786941	9.848912766	11.59299057	10.73770233	12.49608787	16.51450148	12.64068625	11.24043426	13.46970382	12.68301349	11.93240991	13.33780036	13.10140682	13.22680863	13.2388433	13.11053822	13.41477184
dopamine	6.130247605	6.068987345	5.317372965	5.404262396	4.479935551	5.605114098	5.374794431	4.064156483	5.096384861	4.310578177	5.34844224	4.155037862	5.049363598	4.264914723	4.193609246	5.218750813	5.184039806	5.267699776	5.535450831	4.873655334	5.099702571	5.081145269	5.043980086	5.290936855	3.533135018	4.207513545	4.662167926	3.823826617	3.777494615	3.767338059
D-mannose 6-phosphate	12.74079571	11.61756307	11.50158496	11.13645478	13.40882095	12.36714821	11.10957763	12.1928466	11.48367425	11.92352433	11.91273595	12.48578281	13.87919958	13.16498807	13.22239965	12.08272152	11.77687721	13.55694714	11.82186614	12.54790131	11.2354818	10.27238262	11.9722412	12.06375568	12.99151826	13.22032767	13.51480799	13.09955883	13.0894279	13.18259771
D-glucono-1,5-lactone	7.805663294	7.80547062	8.211064492	7.787574008	7.990824266	8.276541215	7.040477025	7.79812409	7.424322116	7.424308728	8.272557841	7.957925843	8.785197685	7.577171152	8.326145386	8.115801441	7.658822532	8.092928994	6.977964203	7.202801059	6.588845695	6.517959899	7.87825525	7.754737732	7.657736311	7.418425607	7.685563643	7.541689096	7.41708571	7.695181297
desmosterol	9.353177436	8.699588774	9.090416326	9.422205598	7.970665731	9.589373252	8.192243783	8.644620267	9.652512225	10.19880477	7.793282508	8.113529136	7.407557737	7.800714814	7.468519709	7.00289459	7.843800816	8.11119391	8.244966531	9.669593822	8.269384471	9.224750576	9.003727582	10.36743906	8.304902779	9.20597894	7.696648276	8.151705946	8.31454352	8.714479421
deoxycholic acid	12.17269512	10.97310281	8.644158165	10.03603883	9.296211112	9.916261856	11.7557627	10.15735121	8.92621685	9.527062406	12.33036307	10.60825386	10.41576102	11.06532776	13.07501979	10.12431015	11.57413127	11.54944471	11.60432779	12.91157675	14.02796593	12.42307204	10.78053648	10.27736896	12.27978479	11.99737641	11.89753064	11.93854449	12.19464769	12.1573954
D-aspartic acid	13.92716787	13.99626731	13.54689634	14.39797679	13.75612722	13.41979991	14.40130766	13.24774418	13.39061174	13.40036548	13.41472031	13.26552709	12.20200169	13.25823634	12.42473092	13.6628333	13.69101086	13.48225296	14.76362977	14.40068491	14.02045551	14.63098223	14.16930569	13.76720774	13.81620948	13.62696527	13.89574843	13.75351617	13.76700692	13.78237151
cytosine	8.200146119	8.048586337	7.394655958	7.872358038	6.53475912	6.841710791	5.278207717	5.688240716	7.47815286	5.530008794	7.611677853	7.283995654	8.244226031	8.033964135	7.482668842	6.530587851	6.126415281	7.235778566	7.946497172	7.147650491	7.25907478	8.217856624	6.317884511	6.475286163	7.570953482	6.702860848	6.838070374	6.866462932	7.521402411	7.10373419
creatinine	13.50243711	13.62520612	13.69613207	13.48228579	13.65831159	13.51758308	13.42465402	13.662446	13.53287007	13.51523588	13.52039527	13.46886248	13.47041103	13.85934981	13.49828455	13.53306901	13.39805605	13.3801491	13.52012195	13.3719685	13.21019378	13.1840118	13.2836916	12.9901006	13.33200391	13.02829436	13.52854728	13.35178157	13.13488519	13.30709945
creatine	7.784689576	7.77899996	7.712220067	8.256963645	8.413239411	7.877929628	8.146945927	8.31199863	8.081535377	8.792474781	8.147035688	8.296705293	7.878226615	8.5433982	7.93780713	8.03538509	8.54122169	8.575070249	8.336672239	8.57481985	7.842506603	8.527946317	7.746099921	7.993098351	8.021877079	7.998025217	8.411188641	8.206390332	7.845540013	8.150400069
coumarin	6.672443801	6.714670661	6.744795302	6.945007467	6.923161684	6.880203355	6.240397113	6.614579089	6.65396153	6.117743904	6.087786266	6.671082389	6.633113236	6.120303991	5.66331038	5.951876483	6.171972681	5.895338407	6.802023671	7.071008232	6.386605595	6.470752472	7.062989919	6.767765928	6.293755164	6.569723418	7.077390474	6.274917821	6.450272487	6.515003196
cortisone	6.664544998	6.313437815	7.274914496	5.621279478	6.37552765	7.483305447	5.841932845	6.312504507	4.838364774	6.937511583	6.013431961	4.425618402	4.125185175	4.670371013	5.460491431	5.512400101	4.628751006	4.910549504	4.90680284	5.495024614	5.252717664	3.909905401	6.51678777	6.029944012	5.951538617	7.036418774	6.69570144	6.948029334	6.722036046	6.139979732
corticosterone	11.9327118	12.06970153	12.2328508	12.15232992	13.0146987	11.3417303	11.92976374	11.72654239	11.91907293	12.59256623	11.63088867	11.15864486	12.47308965	12.40744792	11.82486336	12.51770777	13.46671579	12.96272694	11.95926178	11.88123424	12.15388326	12.37592604	11.2439671	11.44708252	12.63816485	12.48645323	12.60550749	12.28701943	12.59230603	12.63909305
choline	15.1092634	15.06122439	14.87785434	15.21116049	14.84246174	15.22481542	14.96504072	15.02406416	15.06636948	15.24095885	14.66844486	15.00505116	14.90896296	15.06943659	14.69516426	15.13046259	14.98871477	15.08578014	15.19004843	15.25848687	15.08452117	15.24272171	14.97713832	15.07492324	14.86874046	14.83577103	14.77821129	14.88796807	14.84401594	14.84443285
cholesterol	7.851122521	7.978528387	8.925153382	9.142866449	7.747661137	6.406085804	7.451456325	8.449968403	8.979203725	8.278686207	8.611634439	8.411338412	8.22549169	7.962682632	6.430072934	8.049350109	8.290001022	6.908015945	9.06955901	8.408421248	7.862644789	9.529766603	8.776982574	8.456182901	9.352839153	10.35854732	8.928032072	9.241986077	9.900644759	9.553361466
chenodeoxycholic acid	5.276418749	6.664173174	7.050590998	7.164622728	6.979679119	7.574312502	7.891672574	7.714962229	8.395821001	8.135562274	7.65166482	7.439937	7.587110456	7.941273918	8.080433091	7.573098587	7.870881436	8.20085263	7.734351045	8.415800529	8.112537242	8.569684053	8.54884309	8.377663877	8.646223917	8.380783522	7.834734538	8.544291192	8.417958848	8.479675121
butanal	7.099074817	6.028704335	5.054057776	4.140600754	4.725991708	6.140548214	5.60967613	5.338910022	6.889567717	6.002356317	5.662498258	6.642498961	5.575861898	4.397031903	5.399424691	5.863617175	5.088361465	5.265315832	7.44793867	5.969975236	6.46976611	6.056403005	5.695538659	4.899721602	6.147108933	5.231619129	5.140844525	5.450065904	6.316534504	5.412581402
biotin	9.514355596	10.10677131	10.42836972	11.45790467	10.94911942	9.949155	10.89326408	11.92373011	10.64092853	10.35886315	12.0130156	12.02560821	11.7884535	11.22919491	10.68605496	10.48258415	11.04550733	10.40025047	11.74671848	12.58249575	11.578244	12.28362613	12.77317414	12.53682793	12.0599241	11.68775608	11.9321639	10.95518447	12.05526825	12.01231195
beta-Pyrazol-1-ylalanine	8.352800716	8.041903333	8.21303108	8.263191418	8.206914572	7.640446373	7.846869997	7.98201758	8.025053244	7.962089966	7.522181185	8.126184449	7.839763631	8.199156811	7.929223016	8.031091646	7.724778917	7.930808767	7.858639925	7.765345914	7.732783186	7.797626193	7.874806676	7.97672211	7.797192262	7.731290399	7.886749695	7.820896821	7.874163629	7.731197384
betaine aldehyde	9.311065045	9.850957643	10.11481879	9.585854698	9.822350923	9.976688027	9.863219729	10.45560741	9.847212109	9.789820499	9.742258054	10.5099366	10.25126101	9.809275258	9.935586383	10.24870994	9.645174968	9.285468408	8.660695157	7.816743117	8.608725767	8.625771578	8.488867416	9.099671067	9.627873411	9.868886482	9.913225382	9.492932474	9.541982599	9.910441087
beta-alanine	11.83657461	12.09815671	12.21512891	12.12117504	12.28414574	11.75237099	12.03798086	12.02546572	11.8258419	11.77550905	11.63927977	11.81963956	11.79137084	11.98315122	11.66117042	11.80363114	11.84990289	11.67709808	12.01026764	11.80021173	12.09003782	12.09399848	11.91202809	12.1859643	11.66335203	11.57719745	12.0226658	11.74831733	11.57746167	11.71855702
alpha-linolenic acid	7.701945794	5.071171746	4.443562359	4.577250525	5.083982036	5.347155276	5.546764715	5.36462226	5.082301556	5.902540316	4.120240596	4.193533649	6.165936588	6.307019327	4.971137531	5.503185811	5.234330572	6.463560773	4.530718189	5.791933522	5.108325059	3.463640273	5.074317383	5.750334437	5.119902599	4.66131198	4.832503744	4.484142959	5.542545153	4.657503646
alpha-D-glucose 6-phosphate	9.079206691	9.079009161	9.556490433	10.21385536	10.44868085	8.964031976	6.744268891	8.272936448	7.269045859	10.82212698	8.289740154	8.512118946	7.56754303	9.750847161	8.75771871	8.621721903	8.325257657	9.505124364	9.363338677	8.498450843	9.247391418	11.36219057	6.676986989	9.96949175	10.13373445	9.385928482	10.30819543	9.866814591	10.06131343	9.85237473
alpha,alpha-trehalose	7.816999241	7.815550243	8.694156143	7.485242596	8.701690358	8.696764861	7.30923033	8.90734178	7.055800899	9.860454221	8.734282287	6.885829342	7.8321905	7.766686809	6.984961066	8.403176622	7.437245101	7.731161102	7.659448491	7.497585999	7.569220511	6.843143228	7.622081519	8.203086279	7.903624855	7.939245696	8.516475846	6.478676081	8.312485984	8.087136419
adipic acid	5.691869617	6.135139101	6.218219085	7.00841435	6.894055135	6.063679752	5.887617351	5.60864971	5.743770573	5.543621266	6.10108659	6.202979881	5.465294634	5.161468543	5.742716901	5.320315376	6.282337629	5.945040762	5.579373372	6.219759077	5.34181142	6.171304275	6.130901146	5.630540465	5.396997837	5.667054212	5.628555094	5.564539709	6.286251904	5.032566679
adenosine 5'-monophosphate	12.74877375	13.12093324	13.2621962	13.37713918	14.25307517	13.72471478	13.1390187	11.08846904	15.66037774	13.83956793	11.91036887	12.95683655	13.02627019	17.4221214	14.24344169	14.54091932	12.34271682	17.91975624	12.17572251	10.02213473	7.419044011	10.49988027	9.381676878	11.56210885	12.19193485	12.48375533	12.6530134	12.11049404	8.597859592	14.55832805
adenosine	18.4261416	18.57929816	17.33992367	17.1133364	19.27849309	17.20714279	18.70952484	18.05181857	20.04683946	18.2885479	18.42546503	17.32699929	17.78268723	16.40786408	13.99706926	14.86773935	16.84033868	16.45676283	15.77711788	15.6513181	16.1057404	14.90236111	13.36844798	12.06823988	18.03123181	17.90469835	18.0590464	18.12485883	18.01313455	17.94134207
adenine	13.10646443	13.26395503	13.05021731	13.69828827	12.96525748	12.65565976	13.44730768	12.56796961	12.79402358	12.77682629	12.70986709	12.6273222	11.44721077	12.60764727	12.09830461	12.93446704	12.96478508	12.62558273	13.83036818	13.55976965	13.2535518	13.87887795	13.42061227	12.76945204	13.21170617	12.87964573	13.29960587	13.20155849	13.34088755	12.97681746
Acetyl-L-leucine	5.030821559	6.382468169	6.02265461	5.944822019	6.623965878	6.501912658	5.848322337	5.421681766	5.270097812	5.675761432	6.454761071	5.35527261	5.053838674	6.070783842	7.114186047	5.21054755	7.160314338	5.920495096	5.221718318	5.607533939	5.615360248	6.019662226	4.305516914	3.474317402	4.677291236	4.722068909	5.308499371	6.004967185	4.00087409	5.012657081
acetic acid	6.518399911	6.802882636	6.796824466	6.491573096	4.803788936	6.701051515	4.819534277	5.674639193	6.905928933	6.663540829	6.562930485	5.40912052	5.213882949	6.031929681	5.127145595	5.082277379	5.377133727	4.818803324	6.269724526	5.826278688	5.397385962	6.554931755	4.786335531	4.63432476	5.81245096	5.8044124	6.151484584	5.875424116	6.078527248	5.798624364
Ac-Asp-Glu	12.88566136	13.31613676	13.72644884	14.20138269	13.04551567	12.70306371	12.72384763	12.41748708	13.26780701	12.57609316	13.25476518	12.78791494	12.94361783	12.83542695	13.56130436	13.07287845	13.5601553	13.4053395	14.5528307	15.24907018	14.72643185	15.47232498	15.65181695	14.84721068	15.36067456	14.97242455	14.78018516	15.21636326	16.12393284	14.6118285
ACar 17:2	9.172623487	9.52188071	9.796165486	9.009963823	8.300742463	7.565921054	9.486756294	8.489943138	8.009694068	7.601021577	10.57732605	8.133854846	7.609385808	9.110664748	11.10832271	8.421130578	9.464580877	8.246266113	9.419469022	9.576903372	10.52307878	10.16947186	10.00796206	8.763308366	9.588801533	9.931988878	9.322126765	9.774067338	9.014810524	10.03533925
9H-xanthine	11.85102837	11.29835192	10.76235424	11.60915521	12.09699985	10.65542343	11.67670578	11.93563441	11.05785523	11.85379803	10.90972828	12.03990682	11.3609403	12.62656805	11.41191511	11.69178941	12.69490875	11.54153486	12.58509707	12.46856773	12.15842714	12.72571659	10.88037254	10.67959495	11.65157444	11.79511378	11.29507348	11.78455057	10.91397917	12.09004105
7-ketocholesterol	12.85564814	12.90818162	13.17865241	12.31792586	11.90811415	13.27576508	13.51793223	12.69141576	14.19927836	13.62453222	12.91246227	12.21320653	13.07918589	12.97977971	13.43187959	14.33773846	12.62155933	14.05791227	13.00888286	13.04334046	13.33665644	12.11690488	14.16796773	13.01735092	13.97816889	13.70624845	13.92339327	14.04185124	13.95727068	13.81769234
7alpha-hydroxycholesterol	5.588238907	5.428268671	5.42970434	5.396716818	6.815770313	5.690049875	5.781364845	6.529897944	5.228082577	5.869192757	5.459284578	6.011154766	6.025483278	6.200120149	5.251621681	5.393852902	5.851858077	5.364570333	6.370419514	6.400161503	5.970637744	5.802683693	5.915760169	6.045130842	5.734156876	5.95243681	5.5346844	5.795953121	6.208799398	5.514725193
7alpha-hydroxycholest-4-en-3-one	8.598454148	9.193097932	9.787776509	8.502366183	9.591862456	9.992467665	6.46240861	7.966391114	8.394274796	6.783556381	7.59476021	8.545908115	7.698901042	9.047480243	7.868500551	6.541103427	6.455312773	6.556624019	10.30890947	9.135032363	6.714397629	8.439419817	9.21319781	8.763633606	9.535600166	9.036296763	8.753253106	9.522921939	9.406701872	9.151856335
5'-S-methyl-5'-thioadenosine	12.73137642	12.40978807	12.89582922	13.54750813	12.79497892	11.77193879	11.45123314	11.28170821	12.17792892	12.52819259	12.33569229	11.59026323	11.21404643	11.29950751	10.57450908	12.13085835	12.10824263	12.49000354	14.50131036	14.45819401	12.87600277	14.45960097	14.36489629	14.0391906	14.03865093	14.23274427	14.04379711	14.10652823	13.64154738	14.44132203
5-oxo-L-proline	14.97760442	15.32860285	15.53038907	15.1892213	15.32402762	15.36863573	14.9109982	15.06070272	15.12633799	15.11984057	15.01957994	14.90465335	14.85269951	14.7528526	15.01259832	14.8554683	14.78114902	14.79285248	15.17297426	15.14656003	15.34749216	15.27198933	15.32362242	15.23911443	15.04069333	14.87278405	14.86291286	14.89448773	14.98312854	14.96758635
5-methylcytosine	6.956375066	6.511487965	6.794079857	6.043540695	7.258694493	5.708895375	6.786689479	7.080347334	6.929317774	7.396561576	6.965486831	6.961708601	6.404275928	7.117636525	6.756390792	6.599171935	6.639839583	6.553763656	7.797956335	6.951068929	7.341455027	7.542581269	6.684204998	6.898724943	6.864688327	6.826435085	5.135984538	6.847369445	6.748474141	6.563070456
5-Methoxytryptophol	6.230202144	6.47196664	7.796113093	6.640146989	6.767719399	6.282232792	7.674935938	7.536180992	8.011683752	7.534075541	8.046393345	6.678625416	6.967603218	6.784483975	7.490749615	7.535799357	7.403445181	7.281038354	6.614947037	7.307724423	6.205916637	5.806976617	8.825732094	7.065457869	7.345133955	7.500534449	8.111534373	7.453921099	7.097546833	7.723129889
5-aminolevulinic acid	7.987363854	8.705445694	8.308866114	9.697104811	10.82506625	9.744231542	9.117275493	9.354284547	6.939539267	10.03716544	9.409753753	9.204982035	8.918238	9.759675967	9.612781712	9.580675526	10.48237638	10.66665072	8.453273641	8.778321679	8.499328014	9.617864907	7.319439168	9.129586685	8.720879405	8.970778829	9.100729695	8.613535957	8.526938949	9.088614009
5-Acetylamino-6-amino-3-methyluracil	5.648916904	6.635051887	8.146610879	5.094078715	9.322041961	7.267276993	4.803000548	6.761888403	5.267060916	8.187366567	6.335236812	4.242173405	7.437968921	6.131925391	6.6508337	5.263014014	7.572243024	6.371533457	6.530066091	6.56992642	7.829780294	7.184166113	5.751392992	7.879307213	6.010584619	7.561498057	5.907863867	6.134695222	6.143270734	6.837278406
4-nitroquinoline N-oxide	10.74770055	10.95042561	11.31252033	11.42521759	11.16130694	10.78086246	11.16866756	11.24455648	11.52725709	11.87161815	11.51065194	10.96136108	11.15924378	10.57772201	10.75594069	11.45901611	11.34971686	11.40521685	10.22490768	10.69552711	10.7425549	10.60720132	10.85817938	10.25991612	10.79198807	10.91919371	10.71344846	10.80241978	10.68800675	10.91370697
4-Hydroxyquinoline	7.925037642	8.189334688	8.639539298	8.446913498	8.465349548	7.486586169	6.428112478	6.397758608	6.203865694	6.33885705	8.47989592	7.581024311	7.129253709	4.229151671	8.305472698	6.921097999	7.621867063	6.781286454	6.565218573	7.518365858	8.518103005	7.904854277	8.515269404	6.928690403	7.351142481	7.924865395	7.507355539	6.884503876	7.408720533	7.815837458
4-hydroxyphenylacetic acid	9.900816366	10.21029168	10.31076112	10.04736518	10.26581608	10.1158887	9.350017107	9.76810964	9.286602316	9.308588867	9.876211563	9.496137985	10.22299486	9.951210111	9.866835256	9.849809787	10.0182559	9.59986838	9.855068788	9.747283887	9.677842229	9.716646609	9.814383241	9.634741902	9.972722486	9.410654766	9.651439841	9.753938359	9.892873098	9.666871277
4-hydroxymandelic acid	2.912502115	3.271641613	3.99973617	3.765070108	4.970746616	4.296471048	4.097851763	5.10601003	3.844659307	4.9004369	4.908259635	4.334454341	4.052615011	4.218088442	4.069218661	3.76364765	3.948927041	3.790284836	4.878976125	5.750367636	5.102632387	4.554759312	5.488392879	4.634830676	3.909844257	4.567004707	4.760482317	4.543038687	3.526907516	4.604198121
4-aminobenzoic acid	9.389623868	9.145422152	9.294354515	9.100232063	9.585596237	9.277062385	9.295634599	9.5922055	9.508420997	10.1592507	9.090925972	9.758376727	8.860438995	9.619509644	9.548451722	9.875031678	9.539592335	9.483592579	10.28109877	9.949947387	9.649053551	9.909318908	9.598874126	9.089080519	9.557085596	9.520883357	9.370921513	9.42507226	8.450289936	10.1988412
4-aminobenzoate	9.8117423	9.741768769	9.379411786	9.706806236	9.621186586	9.857541869	9.488537629	9.016525455	9.963369971	9.609148197	9.165014622	9.696946648	9.600154741	9.834191906	9.970661534	9.772890029	9.750826496	10.4669425	10.3056088	10.27526422	9.912944571	10.31102492	9.796236618	9.824423279	9.800308578	9.498935311	9.871160367	9.756411819	9.358431332	9.898004114
4-acetamidobutanoate	6.245409917	6.016631	6.648578694	5.545903752	7.444175085	4.898169701	5.997239173	5.412885837	6.452684204	5.873120218	5.297057021	5.076307348	6.654139619	6.107819838	6.309415249	5.121263695	6.307543464	6.844905691	4.664311487	4.763787856	5.437193744	5.001262174	4.921092959	6.259955758	4.931131619	6.431018911	5.371538132	5.501975498	5.279829984	5.599974865
3-hydroxyanthranilic acid	8.963978067	9.303520243	8.991567383	8.138189612	8.860543322	8.940879722	9.029405984	7.905404969	8.047738534	7.751759804	8.543490507	7.244890275	7.861467248	8.512077346	8.346487975	8.173008353	8.702232002	8.541445149	9.037279775	8.253369517	8.277920674	8.217284025	8.269392667	8.528686398	8.152200361	8.04250783	8.462884036	8.150432112	8.120356589	8.158141767
3'-AMP	7.312839356	6.708744301	7.179358048	7.191908476	8.123323501	6.908220261	6.610709187	7.46275961	7.598492972	8.360793174	7.617744341	7.771887872	7.967332598	7.646431812	7.668509595	6.905407092	7.080353878	8.426313723	7.334544125	8.028927542	7.065362129	7.366267696	7.428228098	8.334433608	8.223306164	8.118807584	9.290683778	8.091414275	7.676196364	8.726511116
3alpha-hydroxy-5beta-pregnan-20-one	6.676176171	7.131159074	6.190113057	6.476472265	6.753895588	7.717166608	7.301517632	6.422730016	6.39813155	6.378262341	5.905372961	6.49745178	5.86463001	8.447002439	7.344272593	6.324701607	5.987933242	7.210378046	6.424530831	5.613938541	6.04831085	6.404998883	4.826280543	6.441894794	7.138350837	6.377793746	6.376999695	6.775326976	6.950464998	6.713417854
3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid	7.129244777	7.401616466	7.598852906	7.468765705	6.989299729	7.22484693	6.345514314	6.463720531	7.539839171	6.74442646	6.832498289	7.154837035	6.897028043	6.895493129	7.171589169	6.941311175	7.096762922	6.943450746	8.61564623	8.287570913	7.727291738	8.645241574	8.251622329	7.780569748	7.48919343	7.870140008	7.960084315	7.683388529	7.662757157	7.651180272
3',5'-cyclic AMP	8.222875046	7.890053899	8.631103973	8.681829424	8.616650338	7.757331176	8.601136802	9.440888526	8.941026907	9.533171166	9.087905896	8.703702935	9.002839739	9.299922118	8.769186137	8.407556523	8.871635373	8.850419603	7.941159223	9.029815947	8.0862031	8.230906108	8.962111366	9.027699846	9.451218884	9.609805313	8.923175235	9.684810665	9.255127516	9.545311274
3,4-dihydroxymandelic acid	9.738279846	9.761378656	9.703546157	9.695572921	9.781948114	9.806431814	9.243525947	9.478687393	9.646360704	9.337571871	9.270668992	9.402179131	9.728080333	9.340123602	8.996843897	9.135281141	9.338916807	9.310319687	9.474034412	9.631658649	9.225379314	9.210863048	9.444002342	9.333278463	9.217777313	9.230445206	9.67666649	9.284382643	9.26171532	9.276617018
2-phenylethylamine	7.680316515	7.289216359	7.32184885	8.077295115	7.921646258	6.722154352	6.935884862	5.769627126	8.384889408	7.236976775	6.772285744	7.042359126	6.831369121	4.884569035	6.438630733	6.476459417	7.676266786	7.896771171	6.642715752	8.04967859	7.171100419	7.489667024	7.84554236	6.11683261	7.287394377	7.154569839	6.114565406	7.362871632	6.432203924	7.468984988
2-oxobutanoate	8.565154499	8.334839883	8.054277281	8.037619794	8.403227569	8.361879598	8.637763547	9.106750426	8.228498233	8.42747698	9.343675629	8.604196513	8.904887137	9.135357338	8.495818366	8.744389605	8.438028261	8.390386294	8.804951741	9.038486322	8.47192611	7.765536462	8.688004034	7.361213517	8.718857619	8.453486406	8.301329585	8.887264861	8.468846793	8.590175017
2'-deoxyguanosine 5'-monophosphate	8.440586337	9.14487914	9.315191797	7.680646715	9.285029121	9.194662343	9.156146272	8.186155905	9.71095818	8.642745867	9.179107123	7.697180979	8.005001195	7.557690885	7.761460116	7.448119972	6.738626148	8.544359555	8.004528359	7.327145974	7.953506724	6.928557054	8.07351964	8.230240784	8.759250894	8.324914362	8.82396089	8.224127214	8.382491932	8.806606181
1-Methylguanidine	7.337938922	8.015886176	7.941241287	7.860641732	8.154979378	8.694860469	8.164861314	8.363311255	8.378727481	7.82330987	7.569426161	8.530067521	8.529037757	8.318141377	8.145622342	8.711403666	8.040940364	7.996639943	8.456054006	8.176293999	8.209624636	7.989502503	8.546285093	7.731406954	8.356752628	7.639815737	7.879888441	8.071697155	8.015972897	8.103111301
11-deoxycortisol	11.21775769	11.19375923	11.71254426	10.68809495	11.55251378	11.00420693	11.30461139	11.20912196	11.70014003	12.36005723	11.02957421	9.995241878	11.11066289	11.2208566	11.29690521	11.00869062	12.35427859	11.67620078	10.89965284	11.34399293	11.07743262	11.0556943	10.95350184	11.00006914	11.81531889	11.02293455	11.24986218	11.26736416	11.70023658	11.40361588
10-Hydroxydecanoic acid	5.775855666	6.648155685	6.829633935	6.370909681	6.672864334	6.923530183	5.950703544	6.383988814	6.04809669	5.047944671	6.144595579	6.244779919	7.299845867	6.236908686	6.147124891	6.063506675	5.97483164	5.659672752	6.150308423	5.892362356	6.110049152	5.912791204	6.728559004	6.841612236	5.982380701	5.999565556	5.64504377	5.794002333	6.0568124	5.858468068
1,4-benzoquinone	6.332477714	5.790412256	6.7647476	7.413008041	6.342178381	5.276480395	3.504107157	4.861408788	5.861757703	6.500894145	5.572541143	5.111729174	6.436310514	5.989141287	4.91848545	6.055274989	6.102383611	6.327638609	6.176403632	6.825476255	5.256431528	6.654382598	6.062066127	5.475240136	5.540338897	5.098299508	6.265408723	5.764204602	5.519959267	5.404516886
(S)-3-methyl-2-oxovaleric acid	7.966716949	6.118360045	5.860278379	5.165395584	5.551718726	5.753600285	5.841137392	5.249618113	6.436205035	5.344616524	3.786853013	5.866811228	5.373428307	5.400118723	5.572248287	5.848727843	6.168125833	5.38023312	5.763128011	5.234490892	4.452248663	4.507444152	5.418931736	5.028927304	5.21989329	4.446911375	4.516425712	4.84307782	5.472184203	4.891876132
(S)-(+)-allantoin	7.754039499	8.106619317	8.042708166	8.48252426	8.466142175	8.882670703	7.869042	8.404845434	7.635162758	8.327524028	8.135556177	8.408246261	7.986925221	8.57535758	8.421745134	8.166807454	8.12349598	8.271013074	7.953327662	8.312769941	7.625886343	7.981448563	7.891072224	7.868453959	8.180845492	7.497199257	8.686005975	7.891440955	8.030789707	8.016331362
(R)-pantothenic acid	12.55241871	12.83644726	13.53987999	12.90813391	13.21898099	12.74218635	11.79238295	12.36793503	11.3091941	11.43695173	12.09907887	11.73856143	12.25085179	12.4918682	12.58989287	12.67395078	12.61241164	11.66325454	13.29607813	13.35794292	12.73512983	12.65136925	14.18200552	13.04432744	14.20912324	13.89372792	14.00132538	13.97310295	13.88074434	14.32395075
(R)-mevalonic acid	6.392636322	6.450510804	6.021212867	6.767966805	6.317502749	7.12660317	6.84072053	6.260671723	6.406741279	6.869248813	6.269914125	6.256208703	6.406938284	6.151206914	6.24339423	7.035112908	6.492651645	7.30289976	5.927505051	6.430357944	6.473723607	6.105665761	6.340430791	6.307716957	5.951949873	5.659601102	5.896585824	5.909278242	5.835815119	5.729352561
(R)-carnitine	13.31763008	13.6435874	13.88730578	14.13395902	14.2113703	13.78429433	13.17643703	13.26424373	13.80202691	13.46121694	13.5926615	14.12064143	13.09139467	13.36020243	13.87868347	13.22362885	13.13416038	13.75233405	14.19029907	14.31688351	13.54399565	14.3503437	14.36137538	13.95525839	13.64972358	13.51802595	13.34546507	13.60751114	13.5907137	13.55614469
(N(omega)-L-arginino)succinic acid	5.064886731	4.367558973	5.269887963	5.198085864	5.072006763	3.815906228	3.740141276	3.826551173	5.371743668	4.75857829	4.358769324	4.723948955	4.490641405	4.744370388	4.76138497	4.246600596	4.869010679	5.136391243	4.423668675	4.494681401	3.19019283	4.52551028	4.491568817	4.562411697	3.977480131	4.244926883	4.275742306	4.30716373	4.265500362	4.015889078
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	quantitated m/z	retention index
(N(omega)-L-arginino)succinic acid	291.12689	1.17
(R)-carnitine	162.11923	0.619
(R)-mevalonic acid	148.09253	9.911
(R)-pantothenic acid	220.1069	3.635
(S)-(+)-allantoin	157.05092	6.368
(S)-3-methyl-2-oxovaleric acid	281.10062	3.206
1,4-benzoquinone	109.13385	0.701
10-Hydroxydecanoic acid	153.12762	9.459
11-deoxycortisol	347.21979	6.329
1-Methylguanidine	74.06058	0.675
2'-deoxyguanosine 5'-monophosphate	348.07288	4.054
2-oxobutanoate	102.08601	5.792
2-phenylethylamine	122.09697	3.336
3,4-dihydroxymandelic acid	149.02277	0.398
3',5'-cyclic AMP	657.09113	3.341
3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid	391.29343	0.395
3alpha-hydroxy-5beta-pregnan-20-one	319.26627	11.486
3'-AMP	349.07605	4.192
3-hydroxyanthranilic acid	154.06052	0.71
4-acetamidobutanoate	168.05714	3.917
4-aminobenzoate	138.05186	2.024
4-aminobenzoic acid	138.04245	1.989
4-hydroxymandelic acid	167.11278	0.029
4-hydroxyphenylacetic acid	151.04105	0.654
4-Hydroxyquinoline	144.05547	4.985
4-nitroquinoline N-oxide	191.04568	1.185
5-Acetylamino-6-amino-3-methyluracil	221.06371	1.22
5-aminolevulinic acid	130.05109	2.621
5-Methoxytryptophol	192.09578	6.731
5-methylcytosine	148.05226	15.117
5-oxo-L-proline	130.04541	0.762
5'-S-methyl-5'-thioadenosine	298.09558	3.415
7alpha-hydroxycholest-4-en-3-one	423.33325	9.078
7alpha-hydroxycholesterol	367.34421	13.594
7-ketocholesterol	399.32504	6.488
9H-xanthine	153.03685	2.489
ACar 17:2	410.32578	8.893
Ac-Asp-Glu	305.09802	3.866
acetic acid	58.98958	0.902
Acetyl-L-leucine	174.11609	8.388
adenine	158.04562	3.499
adenosine	268.09741	0.916
adenosine 5'-monophosphate	348.07007	3.367
adipic acid	145.13022	3.258
alpha,alpha-trehalose	365.10309	0.83
alpha-D-glucose 6-phosphate	225.0162	3.182
alpha-linolenic acid	277.29999	3.181
beta-alanine	90.05482	0.708
betaine aldehyde	102.09228	5.395
beta-Pyrazol-1-ylalanine	156.07341	0.457
biotin	243.08041	7.083
butanal	73.0742	0.705
chenodeoxycholic acid	785.59113	7.253
cholesterol	369.35339	13.176
choline	104.10603	0.601
corticosterone	347.22241	6.642
cortisone	719.1037	6.416
coumarin	145.1239	0.402
creatine	132.07671	2.577
creatinine	263.15082	0.707
cytosine	110.03559	0.927
D-aspartic acid	134.04527	3.493
deoxycholic acid	357.28296	8.887
desmosterol	385.34683	11.367
D-glucono-1,5-lactone	199.02055	1.256
D-mannose 6-phosphate	261.03409	2.918
dopamine	154.09137	7.939
D-phenylalanine	166.08585	3.063
D-Pyroglutamic acid	130.0527	0.663
D-serine	106.04913	0.655
D-tryptophan	205.08177	1.177
epitestosterone	577.41559	9.141
estrone	268.90298	2.924
gamma-linolenic acid	277.2135	9.979
glutathione	308.08969	2.52
glutathione disulfide	613.16516	3.38
glycine	74.02181	1.188
glycine betaine	118.07999	0.743
glycylglycine	133.11069	0.946
guanine	152.06134	4.755
Hydroxyphenyllactic acid	181.05212	2.327
hypoxanthine	137.0464	6.273
icosanoic acid	311.35406	3.384
Indole-3-acrylic acid	188.06987	3.413
isopalmitic acid	257.25183	9.886
lanosterol	426.46658	0.943
L-arabinitol	190.91325	0.555
L-arginine	175.11089	0.825
leukotriene D4	500.30276	9.014
L-gamma-glutamyl-L-cysteine	249.05963	1.628
L-glutamic acid	148.05713	0.76
linoleate	279.23764	9.941
L-leucine	132.09427	1.529
L-methionine	150.05899	4.97
L-ornithine	133.15616	0.704
L-phenylalanine	120.08137	3.292
L-proline	116.06921	0.778
L-threonine	102.04852	5.404
L-tyrosine	182.08583	1.75
N-acetyl-D-galactosamine	204.07819	0.832
N-acetyl-D-glucosamine	244.07959	6.982
N-acetyl-L-aspartic acid	176.05678	3.474
N-acetylneuraminate	274.09799	3.039
N-acetylputrescine	131.11984	0.703
nicotinamide	123.04985	1.233
nicotinic acid	124.08812	14.345
N-methylnicotinate	138.04387	5.749
N-phosphocreatine	212.04243	2.955
octanoic acid	143.11243	9.947
O-phosphoethanolamine	142.02922	0.666
Phenylacetylglycine	194.20171	3.392
Purine	119.03925	3.305
ribitol	153.07762	14.38
riboflavin	377.14532	4.264
spermidine	146.16467	0.425
Sulochrin	355.07748	0.044
taurine	126.02324	0.775
testosterone	289.22617	7.99
triglyceride	955.77295	4.342
Tripalmitin	824.70056	3.411
tryptamine	159.09499	3.479
uridine	243.0782	6.178
METABOLITES_END
#END