#METABOLOMICS WORKBENCH huyudie_20231108_174014 DATATRACK_ID:4448 STUDY_ID:ST002968 ANALYSIS_ID:AN004877 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                      	NEGATIVE
MS:MS_COMMENTS                   	Data was collected in ESI negative 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, -4500 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
xanthine	8.101840318	7.981252669	8.188810031	7.683693723	8.870763824	8.271553434	8.547784588	9.715937822	8.257852247	9.924463319	8.689852555	9.516736853	7.451120448	7.906093688	9.007662604	8.281817269	8.638875726	7.759295468	9.831702675	9.956754535	8.900075203	9.601616127	10.25003874	8.90233095	9.465460706	9.401532225	7.690715117	8.714043904	9.479777448	9.214813455
UTP	7.610874794	7.024408913	7.079083538	6.900012009	6.840462078	6.289256331	5.716971065	5.785395659	6.026453822	5.894035517	6.442186559	5.705768453	6.48444903	7.33510904	6.650634378	6.822558843	5.204125931	6.975375101	6.188246746	6.205472851	6.433811201	5.291955101	6.164959011	5.408179317	6.174117471	6.770940132	6.355618256	6.796580435	6.38970421	6.312039777
ursodeoxycholic acid	8.521450803	7.650741718	6.659322584	8.219308423	7.78570931	7.581244456	9.630447742	9.042925371	8.176141122	8.620811417	9.028537711	8.773519512	7.978849447	8.245177455	7.688366703	8.407599835	7.524594878	8.547307118	8.484611151	8.875885491	8.912991823	8.197556178	8.180168016	8.74834409	8.384745907	8.316114149	8.666686624	8.252354476	8.971676066	8.071967772
urocanate	7.90189082	7.147491035	7.015410412	6.978857311	6.729440594	6.647859502	6.303164508	6.324722302	5.972173884	5.747885769	6.445441342	6.3128883	6.192498271	6.72547325	6.327762221	6.349634829	6.354781827	6.291848362	7.32995678	6.661786321	5.985046304	6.390037809	6.211658796	7.26360881	5.883314121	6.162870787	5.748124125	6.97797024	6.060802058	5.695628546
urea	5.416379446	6.305224602	6.850927716	6.446263739	7.226173523	6.212627248	6.123988791	6.48681359	6.974364029	6.464149013	6.267489987	5.98377925	6.759145279	7.481667157	6.762685881	5.983737716	7.041605084	6.719582282	6.36379267	6.771113917	6.175601912	6.076729209	6.271480235	6.149389949	6.38166769	6.309603711	6.450873418	7.378428627	5.987154924	6.610938865
uracil	8.342817089	9.232335453	9.380805828	8.950249685	9.266286043	9.028980947	8.449857259	8.582902823	8.853485181	8.315270075	8.771749444	8.429365104	9.163292892	9.391413663	9.158634504	9.149679864	9.340937337	8.950600414	9.039342062	8.624611066	8.52351936	7.80084208	8.825649556	8.484604426	9.018408965	8.558293584	8.497862774	8.707571543	9.070231541	8.661641248
UDP-alpha-D-xylose	5.748620929	6.162085582	6.391877167	5.99066994	6.422931265	6.346893288	6.50092156	6.526446137	5.799240043	5.725717384	5.943489873	5.883234491	4.975997279	6.801721221	6.83298315	6.069654172	6.28702986	5.374525351	6.570244338	5.762876727	6.000447651	6.112076523	6.036963079	7.124020261	6.025308089	6.013742709	6.40447928	5.477777866	5.902076555	6.202674338
UDP-alpha-D-glucose	6.974481032	7.415959853	6.860286575	6.539451297	5.640829439	8.159713506	6.519179829	7.044187471	7.37558998	7.906715158	7.678246183	7.217733776	6.446503988	7.232609351	7.34862351	7.054531427	5.918431412	6.692853182	9.831803345	10.67602976	9.452864192	8.794671731	12.23212	10.17172327	7.19821713	7.686248767	7.970199594	6.404459333	7.43253154	7.661336474
trimethylenediamine	6.629498729	5.841546728	5.706431063	6.495699024	6.403969653	5.267989701	6.825186762	6.552313833	6.183812253	6.260099827	6.481577828	6.372002123	6.865375366	7.282272444	6.621341464	7.004267473	6.801710847	7.157027576	6.232056542	6.492395888	6.040884719	5.584307209	6.41279081	6.44179381	6.446565149	5.897292774	6.165093046	6.784506366	5.969619368	6.273308019
tridecanoic acid	7.105115584	6.196912479	6.410880377	6.817914197	6.955242931	5.643034753	5.777264168	5.664427421	4.164888981	5.083622152	4.100798588	5.271604569	4.58495605	6.423275965	7.293437407	6.862255709	5.664792734	5.133981218	4.53248999	4.547098465	5.508584618	5.285266337	6.380745329	5.939553262	4.766720839	5.846739999	5.213637127	5.134056325	4.891431885	5.357464765
trans-4-coumaric acid	8.058503468	8.166232549	8.0759271	7.973704733	8.238565971	7.943551031	8.190534607	8.190130324	8.459941211	8.334556968	8.017724762	8.376447131	7.313027265	6.916700863	7.013819013	7.038861449	6.757042721	7.188802543	9.3351999	9.360884702	9.548252453	9.130682844	9.434680876	9.096946852	7.689438349	7.538259385	6.731510996	7.708998581	7.820904234	7.299621854
thymine	6.226055028	7.757391148	7.518929554	7.260000297	5.249498842	8.103332589	3.974154264	3.898907474	5.03865112	4.270195442	5.278993432	3.606845224	7.037879884	7.964030019	6.688225022	6.212049446	4.918901332	6.863034215	4.278428663	5.228093605	5.839441715	5.828400794	4.976028746	4.152509724	3.418181943	4.078002579	3.936009985	4.583885387	4.796599559	3.572542259
thymidine	8.287921491	8.183833854	7.531387994	8.00864978	7.445450161	8.553103386	8.549042552	8.659069572	7.649053423	7.917965494	8.719163613	8.411389674	8.430003354	8.238485479	8.70043717	8.888692839	8.925016405	8.237932443	8.494977794	8.42995171	8.402930101	8.313210956	7.908629635	8.154206939	8.398715965	7.855080416	8.085730404	8.354618189	7.920802079	8.308778809
thromboxane B3	6.610078088	5.930398877	6.349903329	5.637622171	6.348359366	5.105228598	6.088393226	5.629837911	6.327829155	6.127376946	5.039636458	6.133920464	6.302437022	5.466072347	6.286310615	5.743906562	6.704304051	5.989596824	5.543573374	5.200732267	5.402110583	5.998647114	6.023424982	6.67646887	5.575710222	5.380359687	5.213404754	4.992734206	5.540901074	5.269499701
theophylline	8.520952491	8.567401527	8.403884141	8.578407772	8.278412519	8.349259711	8.304464891	8.249805882	8.228235516	8.339259924	8.122658137	8.121990352	8.396448254	8.635329111	8.584127628	8.423597033	7.895749847	8.623667398	7.665460791	7.99326248	8.326004456	8.346373724	7.93525537	7.978372702	8.417685522	8.2057861	8.293499556	8.110776929	7.879378235	8.651620306
theobromine	6.509010025	6.809438843	7.554276181	6.059921812	6.478333882	6.451057938	5.366278965	5.905372822	6.37356719	6.216975846	6.502026717	6.071031136	5.72066061	6.720151977	6.195320561	5.817782059	6.043926574	6.28662865	7.603551839	6.057986556	5.003670068	6.33172351	5.698650626	6.955450066	5.873526692	6.108754461	5.91039492	4.851587514	5.632625885	6.098089878
Theanine	6.548643626	6.390277652	5.437698645	6.836572474	5.611536592	6.871519386	6.737540924	7.028398353	6.627561425	7.446846037	7.802398571	6.050285047	7.145604344	6.6054771	6.28757032	5.782864226	6.229889	6.910033362	5.077284631	8.177041972	7.212629483	6.796939905	6.822927427	4.849215032	6.61896061	6.379087263	6.597619639	7.450618537	5.963246562	6.647561132
tetradecanoate	4.673445022	4.731667741	4.958836945	4.803205465	5.710615507	5.388735277	4.545560243	4.604604643	4.79678843	4.867086816	4.439022923	5.143362995	4.290389186	5.149152037	4.818241212	5.453937298	3.989484989	4.96285123	5.135735132	4.372179633	4.862093211	3.977032338	4.855776406	4.57562658	4.539201074	5.170272081	4.855577571	4.469958232	4.906258204	4.78767705
taurine	17.82139951	18.14924151	18.0636447	18.11596027	17.81419234	17.82568049	17.9594471	17.98044875	18.0328822	17.89902249	17.9932723	18.00908407	17.97307363	17.85613721	17.72149139	17.94656038	17.76810003	17.90585824	17.6939691	17.62661907	17.63645494	17.631965	17.7447975	17.76017101	17.81004853	17.84004558	17.79610975	17.78925916	17.73647208	17.86743611
synephrine	5.582695316	6.600710492	6.731340472	5.907275206	4.824525544	6.647804137	5.334342733	5.484164441	6.721277724	6.079037004	6.418761769	5.932938404	7.219906829	6.189529224	6.500115699	6.649884006	6.327697825	6.461825423	4.948537604	5.128603491	5.463077791	5.584815945	5.941212482	5.042846346	5.310061461	5.727591735	6.464019804	5.392079655	5.441787179	5.706875881
sucrose	8.261224512	7.791038388	6.678025259	8.788145343	7.548446889	8.530497343	9.068943325	9.26495348	8.779600886	10.01829576	8.757104367	9.607417826	8.817073772	8.585549903	7.324852781	7.941589588	8.115898169	9.527437889	7.67136165	9.345454241	6.818054942	8.980926973	8.170655713	8.899250709	8.22823797	7.6234193	8.176443995	9.10027861	8.125326141	7.736365218
succinate(2-)	6.361762829	6.71923554	6.87573561	6.3899628	6.701201935	6.987271641	5.35170258	6.129602273	5.84113149	6.614355	5.99728542	5.970281659	5.591445389	5.753579162	6.320580673	5.79938471	5.859928824	5.558987951	5.488230114	6.189895378	5.720187583	5.563555304	6.73463731	5.071860187	5.764102362	6.253128422	6.270079834	5.98030228	6.008279557	5.970838683
suberic acid	8.057286289	8.59749864	8.343463585	8.206892551	7.894293121	8.699610962	8.42705768	8.553388426	8.751677582	8.212567938	9.202576987	8.197165878	8.407535724	8.800104375	8.315230739	8.142224464	8.027125884	8.334879828	8.534665843	8.548793429	8.388501961	7.838965583	7.866703758	7.928828126	7.923216225	7.751792421	8.384504834	8.364746771	8.099268033	7.717262494
spermine	5.681994253	6.220468156	6.477873581	5.970934768	6.459019548	5.853812696	4.474015063	4.290774363	5.753837867	5.29117725	4.847438713	4.45809025	6.773564428	5.470026195	5.404137971	4.987360656	6.294400137	6.227748202	4.902440638	5.636982264	5.17113058	5.177443549	5.503512792	4.870902061	6.425698539	6.38273035	6.702251528	6.129541905	6.826999889	6.273043552
spermidine	6.245345533	6.034170609	6.262587768	5.825187828	5.669315667	5.654804845	6.725881125	6.797275563	6.666082611	6.92243951	6.578788581	6.547951783	5.85436097	6.337936009	6.700991684	5.939002474	6.603936184	5.862492196	5.690700822	5.860935767	5.506147424	6.343693003	6.507494068	6.528487693	6.28580691	6.272492861	6.401495892	5.79043713	6.381769041	6.362902865
sn-glycerol 3-phosphate	7.943553719	7.829144173	7.50500423	7.859751766	7.497711343	8.460792108	8.407635745	8.957252339	8.512699351	9.663473307	7.860899634	10.23306764	8.155184496	7.679246109	8.152981859	9.105336917	7.907332765	8.548677129	8.429840105	7.981749278	7.132768519	8.494930165	9.14811554	9.202518081	8.518164716	8.190782241	8.380793114	8.446619736	8.687875098	8.213766674
sebacic acid	10.70285195	11.08373202	10.75097523	11.29312724	10.60214138	10.77738346	10.83381271	10.62938463	10.68123864	10.36882653	11.13388643	10.24603612	10.66361898	10.56740649	10.08183412	10.37534634	9.816021584	10.63430013	10.97542554	11.50474941	12.12324589	11.45796531	10.85979581	10.61877212	11.25110296	10.57822746	11.02163642	11.04396775	10.63270014	11.21282254
S-carboxymethyl-L-cysteine	5.451024012	5.180626875	4.840887252	5.251064657	4.265329145	4.51404937	4.463989208	3.095801899	4.212741622	3.116077133	3.87222105	2.832145693	5.360395096	5.628161569	4.957306807	4.059878486	5.287071329	4.70656172	3.491385413	3.784802648	4.127675739	4.021896762	3.839541214	4.227900056	3.721344892	4.415261097	4.611012883	4.58212827	4.371212337	3.623805106
sarcosine	6.375725973	5.77026841	6.065828881	4.934622612	6.219146076	5.785033006	5.987992276	6.132716587	7.128803239	7.246438814	5.355808995	5.968080326	5.595891067	5.399879772	6.155598461	4.07821919	5.958851643	5.529906107	5.100477331	5.942372166	5.139118147	6.885124211	5.219466697	6.228626046	5.649348295	5.976290908	6.350323521	6.392216704	6.338332138	5.426029223
riboflavin	7.791898574	8.052858543	7.91606057	8.316882246	8.394873563	7.729574947	7.801284946	7.600256054	7.858929092	8.124885935	7.542746558	7.536191987	7.967730524	8.008508966	7.617513983	7.632341121	8.091967363	8.299956321	7.569604468	8.016819694	7.312500198	7.57588208	8.218965568	8.205639455	8.365996578	7.641757389	8.298854212	6.903879553	8.21163562	8.313351183
quinolinic acid	9.423254575	9.7630911	9.68037985	9.542664306	9.378298837	9.446149686	9.437970872	9.371716266	9.394345856	9.230431455	9.445028895	9.316067764	8.853795573	9.141825258	9.186282045	9.276262568	8.919806261	8.86328166	9.368313695	9.111909323	9.26113533	8.67975213	9.748853187	9.517689286	9.732928536	9.620654655	9.726190391	9.039845484	9.524008583	9.922417665
pyruvic acid	12.68565409	12.49118998	11.5688278	12.4634355	12.28707388	12.98117723	12.79482897	12.91718751	12.61983405	13.25059256	12.94400712	12.71601507	12.73028761	12.7629059	12.38736453	12.19066544	12.4670273	13.02263704	12.62495029	13.76122879	12.2908428	12.33095043	13.0569388	12.75903422	12.72993003	12.58675956	12.71195738	12.79878554	13.3272871	12.26550064
pyridoxal 5'-phosphate	5.206664221	6.30116766	5.809321717	6.099339589	5.873156582	6.644302119	6.68687299	6.124883176	7.232962761	6.148938592	6.570272327	4.278022283	5.781827452	7.2549098	6.168967711	3.942902787	6.342716151	5.407521106	5.107225843	8.050631709	6.835455535	6.506775255	6.874864263	6.576589706	6.646269261	6.38849612	6.592274158	7.03206604	6.645829548	6.39085604
protoporphyrin	8.376714245	7.495384508	7.385642937	8.046168013	8.452888405	6.546141964	7.037843667	6.594277567	6.255946696	6.278657284	6.49118107	6.237382261	8.600198606	7.588131707	7.584508727	7.635500866	8.460785229	8.536905891	6.415560915	6.706820457	7.265219109	7.510108808	5.303203112	6.197892201	6.771608276	6.858872439	6.941557948	7.297988864	6.63960515	6.837421269
prostaglandin J2	8.55537146	8.592027431	7.923436572	7.880054802	7.950626353	9.386641046	8.165997727	8.661079719	8.653106353	9.113058152	8.924182237	7.835748284	7.684684873	8.404699768	8.377222681	6.57446997	7.681866433	7.929647912	7.205941444	8.86684183	7.306181739	7.669411296	7.469681446	7.225340781	8.058508921	7.57927009	8.257819359	8.165162153	7.607377951	8.067945358
propionate	4.72632874	6.372773085	6.797335624	6.363594222	4.185539948	6.356245082	4.863619844	5.318614612	4.849579321	4.921798632	6.287969553	4.595555606	4.293963464	5.022027824	4.957437134	4.938086948	5.41884328	3.969822909	5.548932727	5.972668235	5.91528243	7.841123245	7.263618412	6.061696523	6.635297684	7.18130619	7.230209486	5.553978324	6.725357174	7.26119924
porphobilinogen	6.043669665	6.304605538	5.92081376	5.471602518	5.651313045	6.936354155	5.257928937	5.056320882	5.494019921	4.623973082	5.027885601	4.583891477	6.510582827	7.662305933	7.342924097	5.620479741	7.247845283	6.288242892	7.832684121	7.914604657	6.775653145	7.263137809	6.997260889	8.741658972	7.21378941	6.62252809	6.576625307	8.114154236	7.260776186	6.404699518
piperine	8.617491208	8.868044441	9.502248383	8.825015124	9.236953486	8.27403865	8.404533676	8.707216217	9.037580929	9.23982614	7.364281985	9.970907296	9.727361524	8.876376683	9.601071619	10.19246183	9.985035629	9.511858061	8.683517295	7.605026443	7.479586289	8.609458502	9.537626386	9.66461721	9.452941963	9.621435186	8.703779362	9.514513787	9.318126019	9.463633951
piperidine	6.930351665	6.137991133	5.539341714	5.836477757	5.433547013	6.313684655	6.280995567	6.164319685	5.915908893	6.161391173	6.273538167	6.754768228	6.493937401	5.328060154	6.046556607	6.796145041	5.71484514	6.192769403	6.041427803	5.958721096	6.576618086	5.830674098	6.187716382	5.817645604	5.074755368	6.443512179	5.577638877	5.791684595	5.475279654	5.590934161
phosphoenolpyruvate	8.129455649	8.319180352	8.753393419	8.010929113	8.119880705	8.057672705	7.668696062	8.408250954	8.496186046	8.805804456	8.581970898	8.3235615	8.654960389	9.233245036	8.97156232	8.506731803	7.93142074	9.116263935	8.580629578	8.520152964	8.191737881	9.08002116	7.830857997	7.758169192	7.994009849	8.107778253	7.859250131	8.088363676	7.536530498	8.287358914
phenylacetaldehyde	8.02515305	7.131073533	6.778156235	6.32753273	5.715436862	7.236723453	5.066857067	5.365340067	5.046000279	5.448784133	6.044155614	5.623412191	6.45143888	6.299030871	6.632054871	6.577217261	5.896486442	6.702134125	6.474003743	5.87661014	5.590727044	6.890018401	5.039463057	5.758505273	6.281604883	6.308650111	6.406434924	6.299434231	7.070162394	5.850751924
phenyl hydrogen sulfate	5.541909699	6.195655285	6.595018403	6.300085362	4.792005652	5.777732683	5.149920365	5.027310214	5.636937737	6.074966922	5.580803376	5.595050767	5.126115717	4.220702515	4.567571089	5.24009681	4.199595776	5.017519706	5.018173088	5.229516429	7.280175033	8.954646085	6.085554121	5.194827883	4.884317012	4.725854595	5.075061399	3.792074334	5.656369678	5.24758819
pentadecanoic acid	7.554231146	6.41313154	6.059635319	5.448543421	6.802490048	6.487157884	7.047959168	6.693889106	6.514322858	6.133971242	6.829775333	6.515537289	5.908715486	5.751562052	6.269579527	5.396531487	6.731356652	6.083723243	7.901234297	6.456397863	6.208089701	6.547222368	4.736221934	7.462463359	6.140541102	6.350994401	7.123423042	6.007504368	6.677416467	6.169219938
oxaloacetate(2-)	4.748874323	5.996265835	6.019859794	7.005962399	6.243235557	6.153404795	6.425752489	6.374716096	6.94530042	6.569211982	6.916386149	6.101755215	7.220551223	7.362088952	5.578083727	6.334338707	6.719875022	7.421446708	5.860845234	6.525036369	5.693293224	6.144679347	5.779824156	5.828612058	6.663848451	6.188613362	6.325499622	6.185064932	6.02983576	6.79646556
orotate	4.331822135	5.084910451	5.384398796	7.425935211	6.28470376	5.072247026	5.722868645	5.732962956	4.461585534	5.069489117	5.121382509	6.005016294	4.641969762	5.074662272	4.015902103	6.421414887	5.229548416	5.05437176	5.835262047	5.293176247	5.356664362	5.811586771	6.329345961	5.964173325	5.293526103	5.766804892	5.379828436	5.207377785	5.917173629	5.24317979
O-phospho-L-serine	8.614658525	8.596529334	8.425190918	8.407118016	8.674691973	8.545753737	9.764160143	9.863715265	9.664248262	9.908464038	9.480650991	9.51935301	8.802874937	8.946684742	9.25481722	8.491018545	8.942362074	8.861881921	8.154731615	8.692586665	8.621713554	8.7788124	8.353089246	8.428687762	8.96259476	8.94701025	8.985260554	9.004632365	8.805705711	9.035807075
O-phosphoethanolamine	5.667518622	6.753022667	6.494713016	6.083090799	4.850869812	6.987793136	6.715519324	6.5071456	6.844229721	5.735871655	7.758348002	6.146011611	6.519882118	6.693256883	6.411969274	6.448096943	6.850844125	5.928863729	7.151731604	6.538149696	6.656462732	6.837108639	6.419388149	7.049446224	6.813618746	6.327671693	6.696201246	6.091561475	6.868965868	6.60644306
omeprazole	8.044008346	7.467794887	7.009677879	7.132551016	7.20011251	7.364221339	7.171324406	7.063682895	6.834232332	6.765743676	7.648919909	6.507932661	6.428091224	7.387897438	6.977838771	6.541857497	5.901045769	6.962724867	7.508793021	7.592483936	7.649214312	6.776738484	6.510573135	6.92260253	7.172880173	6.989927304	7.68484387	7.144381301	7.154184373	7.172736317
oleic acid	9.338276751	10.23197409	10.56281447	9.758830728	9.891081767	9.553046629	10.78570235	10.498909	10.18251491	9.080552409	10.34853408	10.2006971	9.337527461	9.441956515	10.3344749	10.45524655	10.08133762	8.47271852	10.12409298	8.776115246	10.86077752	9.018235051	10.00257171	9.528547347	11.02937765	9.808627413	8.821766967	10.19116026	10.18013288	10.5233587
octadecanoic acid	9.504406774	10.07100698	9.532414087	9.3302165	8.236126765	9.913318738	10.41267988	9.592782467	9.685308782	7.479203368	9.864887614	9.719476775	9.43744286	8.905314622	9.317076334	10.09890009	9.367813686	8.058459706	12.53601909	10.79447068	13.03794992	10.85525194	11.34615669	12.61556658	9.323308464	10.30129616	9.379753144	11.55294599	9.464642523	9.378473935
N-phenylacetamide	4.720621049	5.584955292	5.913444524	5.541622002	4.839438078	6.096970581	4.486946518	4.975769827	5.128334267	5.105638561	5.191970392	5.613198928	6.117585157	5.854437703	5.782731048	6.667558133	6.129541753	5.903914845	6.676423796	5.994562406	5.66910767	6.469127514	6.698509911	6.413774413	5.794837531	6.176793469	6.303864061	6.037719487	5.546492539	6.243784153
nonanoic acid	4.793918524	5.650336087	5.519063281	5.74191782	5.428466025	6.162318813	5.026322775	4.695429403	5.20431189	4.788774043	5.016796057	4.875068222	6.085014618	6.022523052	5.665103565	6.274306647	5.463348851	6.081761493	5.365155614	5.189080278	5.996855468	5.485863939	5.40902395	5.296601302	5.702108376	5.229725285	5.963744985	5.127819957	6.567912164	5.042969931
nonanedioic acid	6.925417648	7.464884413	7.786176019	6.740231209	6.920074411	7.344933258	7.194449668	7.282308469	8.243227421	7.611695716	7.105135406	7.7670932	8.048404017	7.55492145	7.992553554	7.55424994	7.804146109	7.713620938	8.219287157	7.600686562	7.874839812	8.396783995	8.004608765	8.700714065	7.074221634	7.57200063	7.859329932	7.431421504	7.215554563	7.370843493
nicotinic acid	5.47379927	5.866992968	6.269915067	6.456187498	6.748781865	5.753385677	5.76110118	6.237036566	5.610195169	5.942847147	5.894417407	6.546207008	5.477693373	6.261954606	5.931808915	7.145633453	5.916440027	5.784050696	6.103919283	5.42203838	5.255690493	4.454457819	6.75650823	5.50809427	6.265539869	5.435908156	6.381908691	6.179967939	5.952920241	5.991229361
N-benzoylglycine	6.904635484	6.565303274	6.657977905	6.80040101	6.938193877	5.722684592	6.389446047	5.896668568	5.984784001	5.641901695	6.049507142	5.941845951	5.870590905	5.751076596	5.420872432	5.828766279	6.290756158	5.904550451	6.71385149	6.028593552	5.910168477	5.989137755	6.041271672	6.988725614	6.674468068	6.721436256	6.831747551	6.121240739	6.900265557	6.500127878
N-acetylneuraminic acid	12.11612268	12.24953593	11.90059215	12.50517998	11.85267156	11.78954236	12.98507236	12.69332006	12.88976552	12.74158774	12.92301001	12.62994343	12.77129194	12.50500171	11.91791598	12.22875697	12.29984444	12.79247415	12.16704964	12.5629626	12.16887164	12.4156501	12.27328791	12.49338726	13.18107512	12.30620674	11.98712508	12.40510882	12.48633118	12.9768734
N-acetyl-L-glutamic acid	8.520434172	8.573007098	8.37235395	8.381606819	8.287030757	8.452416311	8.802234132	8.903686995	8.767318033	8.906098448	9.030803942	8.76328265	8.267962894	8.21838226	8.304986158	8.198117773	8.138294126	8.330149752	8.219970956	8.342647269	8.253855428	8.227907622	8.066002079	8.021908134	8.555216515	8.371654929	8.549767068	8.201918312	8.405123669	8.598230939
N-acetyl-D-mannosamine	8.855701928	8.919768494	8.591344349	9.714599425	8.991041908	8.498166713	8.66395626	8.633147153	8.981951106	9.342342712	9.162356567	9.103015729	8.590157829	8.361727914	7.020018362	8.675572577	6.397713539	9.309718122	8.568195083	9.048203117	8.99887053	8.279445909	8.936439239	7.924888058	8.644518317	8.920247061	8.472427783	8.350975183	8.728583549	8.776513092
N-(2-furoyl)glycine	8.19002524	8.856075045	8.614653469	8.937183943	8.327814096	9.150308185	8.65927951	8.861116976	8.854180497	9.115686209	8.426462116	8.972893832	8.609589122	8.921659233	8.802577881	8.927462009	8.07138541	8.726651568	8.048858048	8.63267299	8.684532614	8.690457174	9.374195755	8.676881883	8.250808717	8.760349382	8.386995108	8.543207963	8.271669794	8.507871681
N(2)-phenylacetyl-L-glutamine	5.313219899	5.283043701	5.117018374	6.205076328	6.310972637	5.745850431	6.275541638	6.714681991	5.308441894	6.700238295	6.518731485	5.290964954	5.707969101	6.564248541	6.146166082	5.465398092	6.141882121	6.322125015	5.002204908	6.815565162	6.32307856	6.902610569	5.275357583	4.650386322	5.944579243	6.840123758	5.836323736	5.696655951	5.933305026	6.519294202
N(2)-acetyl-L-ornithine	9.634829372	9.987359352	10.01610001	9.979812836	9.695811877	9.620284928	9.456638266	9.616916259	9.734197072	9.769673986	9.650103642	9.676322983	9.905534941	9.714303919	9.694706159	9.902465136	9.508288564	9.846787363	9.2470637	9.44514538	9.550475477	9.417656296	9.786751318	9.191622642	9.510106146	9.523406376	9.673749008	9.485483446	9.40135924	9.616460217
myo-inositol	6.991556297	6.964693158	7.045363189	6.899129893	6.716346214	6.710326592	7.173826269	7.240730095	7.055530043	7.194149457	7.240551722	7.184973789	7.013240985	6.952577724	6.841275913	6.705032584	7.346993766	7.126532082	7.401819317	6.993893283	6.594096896	8.283382266	6.34260188	7.526085223	7.870549991	7.596468338	7.630791805	7.421771431	8.43802376	7.404551339
Mucic acid	9.240719152	9.718291464	9.309774594	9.577502015	9.348887413	9.718847307	9.379169144	9.22912396	10.29355997	9.891632525	9.521028426	9.407699323	10.43773224	9.311678699	8.826883005	8.6239702	9.705056027	10.1203683	9.996816307	10.87239816	9.776882134	10.28520467	10.11332511	10.33861023	10.25124213	9.648949632	9.379057007	10.01408371	9.779760514	10.0395929
methylmalonate(2-)	7.113335087	7.37561203	6.792937664	7.180700643	7.274889331	7.14655339	6.247745548	5.175856637	7.687009514	6.570050617	5.390510356	5.780061595	8.671806075	6.655524397	6.05952933	5.701777164	7.208680862	8.181373949	5.766689161	6.917344819	6.206689526	6.364982209	6.544286273	7.552928957	6.507659004	7.561594431	7.258422548	6.682519986	7.141823726	6.865576989
mesaconic acid	5.06261536	4.468089812	4.434631825	4.629270242	4.576583902	4.92474888	4.739642491	4.615682621	4.259371014	4.745716753	4.263727442	4.523556332	3.80067824	4.090037313	4.289145714	3.934165875	4.617821101	3.842700676	4.107485963	4.369303887	4.048409742	4.676545638	4.651439006	4.819088991	4.305043816	4.284417144	4.396919843	4.253789039	4.649241287	4.078880813
melibiose	5.370568634	6.201861956	7.608457579	5.519862478	5.697674546	5.540269458	6.116491014	7.755000693	8.721181139	8.576368248	8.008053987	7.689801013	5.983797787	6.778128985	6.5052925	5.22603805	6.47827375	5.448876349	7.143029516	7.807074359	5.351680752	6.356100383	9.220723079	6.565981073	6.750378547	6.789807345	5.637485493	8.216728451	6.512324318	6.387892365
m-cresol	6.496489849	5.877651378	5.499864644	5.680964887	5.784891726	6.769028081	5.874076106	6.528599576	4.975762316	6.183229654	6.115674282	5.982880913	5.090458133	6.363852709	6.767408034	6.072429276	5.797610722	5.803870544	6.294153304	6.377666973	5.813035748	6.626335288	5.539259617	6.006813278	5.023412258	5.308566946	5.581458477	5.139699742	5.094241671	5.246943476
maleic acid	9.326453837	9.471615459	9.358374957	9.272520494	9.238797938	9.362325835	9.892415166	10.05709302	9.943322667	10.03620801	9.874108409	10.21828248	9.328585737	9.816190718	9.599959556	9.692283734	9.399540824	9.558381812	9.81697697	9.376209765	8.717191687	8.974394383	9.726923268	9.937422264	10.69794847	10.25895088	10.03228016	10.3055243	10.84969555	10.27947059
L-valine	4.605902664	6.579149288	6.92952025	5.144423623	3.953567814	6.95177673	4.84940028	4.915740087	6.859678514	4.315002309	6.461427866	5.81677309	6.978421887	5.867041371	5.892514697	6.665396357	5.928082401	5.322299439	8.310698936	6.414396591	7.609862891	6.848661679	7.357244628	7.44900547	6.377075448	6.289604815	6.219390858	7.704389711	5.595356504	6.38560925
L-tryptophan	7.099732938	6.332218802	6.19247738	4.824073966	5.940515723	6.85543038	5.923093712	6.30187802	6.369630906	6.532615698	5.917894992	6.491465595	5.953215884	6.137621666	7.765310335	6.216037921	5.804775571	5.936115385	6.104288589	5.690553923	6.087211467	5.390216731	5.865132465	5.778714385	5.531179713	6.385159028	5.694530078	5.958175135	5.822407194	5.799045093
L-pipecolic acid	5.125618958	5.30136788	4.980242572	6.247103173	5.593654535	5.978899558	6.242188634	6.44497088	4.447907268	5.02165012	5.531954753	5.120909391	4.268130501	6.104039779	5.565024742	5.07296206	6.282247343	4.45803919	5.386938019	6.094723975	5.120029322	6.004498314	5.755853504	6.240911646	5.521084315	5.101059751	4.773138972	6.112329099	5.227181243	5.014551705
L-norleucine	6.608120224	6.245122716	5.008081929	7.03142184	5.362673545	6.417588153	6.952381526	5.853518221	5.804180497	5.413100549	6.54285992	5.512316414	6.441379891	6.127216592	5.245513327	6.147366693	4.953432294	6.538454266	5.048118386	6.139502421	7.211205503	5.80729986	5.298440758	5.509667622	6.720930843	7.184431331	6.949536301	7.209158956	6.170015145	7.617743413
L-lysine	6.019141104	6.493535636	7.24054002	6.18359613	5.955406204	6.655466914	5.247880484	6.200261137	6.222165099	6.569541859	5.313879566	6.652583196	5.01573128	6.238869886	6.58631947	6.140872194	4.384064885	5.298780843	5.798848219	5.745074668	6.60990655	6.944674189	7.131415115	5.818911953	5.90946002	5.681758752	5.551718801	7.391721609	5.537766676	5.623481254
lipoic acid	7.15504397	6.676881974	7.422232748	6.542354942	6.993485699	5.059177917	5.583353459	4.707982793	5.803642443	4.674154145	4.661350829	4.956497544	6.518961016	6.906649188	6.768012825	6.748168688	5.474439583	6.55766353	5.789907297	4.92240489	6.884676267	5.736216813	5.903877901	6.469267475	5.648321008	7.287355735	6.242145135	6.236391597	6.388376182	6.169164408
lipoamide	8.375952788	7.36815235	5.82851473	8.015411806	8.21025803	8.005151116	9.304518892	8.459198178	6.867063648	7.432602091	7.746044374	7.562212071	6.522376725	6.708304069	6.696680325	6.593598927	7.022992709	6.826931178	8.324353867	9.462235825	9.610154065	8.383359461	7.840142812	8.85591774	7.681043832	7.048217853	7.158036906	7.818679821	7.707183377	7.137701148
linoleate	6.607458001	6.249117093	6.681212146	6.639697661	8.002205242	5.953152765	6.372024351	7.009815236	5.597883052	6.523581286	6.310187254	6.306577391	6.124757834	7.173770113	7.087194285	6.639731546	7.59213199	6.671721624	8.051893832	7.737140686	6.698758175	7.271020994	6.898580159	7.149617184	6.686179188	7.530655429	5.857793912	6.634181493	6.547942014	7.105267111
L-histidine	10.8669856	10.614961	10.16705818	10.33103106	10.6478743	10.35436749	10.14908731	9.938793079	10.16305824	10.06074436	10.01646274	10.01192365	10.0819881	9.536122504	9.747153296	9.818288031	9.479776604	9.974886294	10.20202115	10.47032547	10.65188776	9.370394013	10.53267472	10.03420057	9.880998998	10.23228099	10.260741	10.05476055	10.43517195	9.792166347
L-gulono-1,4-lactone	9.592692205	9.815051445	10.00990435	9.619795404	9.461081924	9.137164158	9.017384439	9.09421778	9.192736752	8.66887594	9.342851755	8.861641957	9.141610382	9.651321118	9.250861718	9.118719392	9.214749755	9.049353954	9.716006695	9.299409197	9.164099689	9.14654536	9.24227474	9.540581385	8.97019522	8.863142853	9.16632721	9.49916239	9.22294321	8.679082586
L-glutamic acid	17.19369877	17.46690887	17.39343857	17.2533836	17.26540077	17.18430509	17.44335321	17.41999576	17.56718299	17.36707824	17.37091409	17.42449941	17.29760226	17.04774505	17.15511637	17.09422709	17.16700867	17.1879593	17.04208086	16.90940669	17.05687477	16.98287548	16.84563979	17.0717356	17.27934698	17.19620694	17.15484978	17.07256848	17.02425697	17.39143138
Leucine, N-carboxy-, N-benzyl ester, L-	8.066488947	7.051974206	5.916640498	6.504469089	5.792080898	7.0265316	7.186430382	6.014715909	6.080407886	5.490782867	5.865938048	6.800717515	8.433881239	6.404298781	7.550267517	8.471002414	8.256186365	7.545152953	6.3269855	5.654482387	6.721054736	5.932580998	6.304140378	7.76260125	4.65850856	7.715372717	6.184846197	5.7016707	5.902911847	5.669674307
L-dopa	5.618933447	4.316448713	5.135314617	4.999012137	4.938919071	3.941967702	5.363770062	5.789859929	5.537492132	6.511064994	5.40964093	6.251126361	5.16116656	5.299523949	4.863501346	4.884147921	6.101500123	5.645658427	5.764124821	5.517009539	3.928245757	6.334165031	5.615711361	6.750013198	5.544269627	5.786858638	5.623914158	5.59896456	5.493704244	5.890278864
L-cysteine	7.146969742	5.91549812	6.03913567	5.96090248	6.58773086	5.065604446	6.280566251	5.85477945	5.659619684	5.910910763	5.444521549	5.637229435	6.102618883	5.968931365	6.665202514	6.026796165	6.51238298	6.130876146	4.742609769	4.928919903	5.399453181	5.300120907	5.185190807	5.288530622	5.337232859	5.244503269	6.273813122	5.441663308	6.07641694	5.018464955
L-citrulline	6.966728803	6.429774382	6.705819159	5.708961499	5.666307139	5.17022512	6.616768328	5.748686507	7.390319728	5.817959346	7.242953862	5.684263414	6.629513567	5.620741991	5.482342855	5.149274161	5.46937741	6.256107077	6.369872515	5.734283726	6.992452953	6.758514019	4.733000467	6.01781217	6.516113627	6.743818459	7.619805842	6.179269286	6.648268181	6.862148012
L-citramalic acid	9.710263155	10.05577686	9.776246965	9.933744917	10.14503919	10.12327759	10.16639657	10.25589633	10.32631342	10.23124197	10.23576141	10.34074038	10.19759913	9.933118073	9.789839485	10.01119553	9.969740085	10.16071354	10.76746279	10.72698703	10.39564268	9.867844753	10.50149967	10.4127997	10.39678041	10.22088452	10.14094536	10.41108724	10.32095596	10.27600811
L-asparagine	10.40173679	10.72087895	10.70513411	10.59844231	10.7783415	10.56805058	11.01487742	11.11580931	11.05269837	10.99933523	10.88174508	11.15764768	10.61901539	10.52281068	10.60884155	10.67609224	10.48463968	10.6310627	10.74476184	10.4487715	10.71219107	10.68854327	10.32524949	10.56826683	10.80513912	10.74855958	10.73714875	10.81351476	10.83844939	10.72858634
L-ascorbate	5.526199377	6.371708989	6.305896799	7.68832541	6.919551097	6.35135159	6.002973001	6.230242185	5.460631763	6.221276984	5.309082568	5.547801544	5.885380585	6.434341034	6.114972556	6.173423708	6.606683263	5.645012058	4.167662267	5.832538668	5.488077004	5.178196671	7.326204954	4.927703892	5.316742288	6.095990314	5.531118695	6.460218396	5.555083674	5.456047019
kaempferol	4.437833908	4.556934008	5.349060404	4.888184836	5.639707593	4.676012444	6.604007411	7.315327713	6.592162864	6.755115309	6.964297691	6.7709094	4.786722443	5.465050434	5.637557499	5.49347553	5.2965459	4.768041412	6.407855252	6.321907007	6.9387357	5.936684092	6.549591777	5.33173046	6.014630972	6.240405372	6.21976445	6.783635359	5.705131094	6.095624102
isovaleric acid	4.844228656	5.417523364	5.780718813	5.242056222	5.346835302	5.83353251	4.883011375	5.295641085	5.12630606	5.364075236	5.07621551	5.457108903	5.39726162	5.737041029	6.072154761	6.05725829	5.907871052	5.342142606	7.155065924	6.725786616	6.608437495	7.018740103	7.62588374	6.916046285	5.617099059	5.132613395	4.968109057	5.085877991	5.950742114	5.098730135
isopyridoxal	8.313347079	7.797309488	8.279458038	7.526462675	8.742543431	6.590871097	8.620986491	8.310464548	8.537194052	8.130995356	8.029260124	8.007876496	8.919643648	9.133197889	9.517484773	8.761480771	9.082845673	8.982740249	8.107143805	7.584034101	8.403737776	7.668396668	7.583168297	8.037398189	9.197086278	9.080355625	8.975947043	8.759669379	8.975034443	9.292359465
isomaltose	7.777239238	8.00959124	7.994369649	7.740508539	7.118097333	7.522215789	8.115564802	7.698149864	8.679240132	7.985826634	7.828427729	8.214737994	8.947389329	8.051500748	8.170913552	8.36228695	8.027932588	8.643980257	7.473978739	7.206701174	7.938936019	8.311687149	7.513288657	8.182679765	8.465449754	7.633771018	8.298134014	7.997956974	7.934602006	8.336056616
isocitric acid	10.9849945	11.08986793	10.63964033	11.08839946	10.62343577	11.2270598	10.79639316	11.22023915	10.20700342	10.70451889	11.31027867	10.53498274	9.820738584	10.53477643	10.33296564	9.98140175	10.89467153	9.832974168	11.51265229	12.11754789	10.71543022	11.11513385	11.69907779	11.44962283	10.98126555	10.95638908	11.303997	11.38284363	11.220298	10.79420265
isocitrate(3-)	8.531723425	9.187269294	8.860279491	9.018452073	7.976712812	9.117913664	8.87487191	8.654339549	9.008675844	8.614356022	8.516145955	8.474401507	8.788973943	8.866073148	8.875685398	8.444009495	8.527381391	8.345698745	7.813233562	8.645911047	8.792012846	8.856808616	9.442456942	8.930625981	8.82869915	8.51562949	7.78792179	8.803984735	8.491256899	8.629711604
indoxyl sulfate	6.476521217	6.044440391	6.17016835	5.212906284	6.790909969	5.832775417	6.40863025	5.741872037	6.394764764	5.372388015	5.406062259	5.596736988	5.474871809	5.187375455	5.695794399	4.597118923	6.115642455	5.288807271	6.758133017	5.628041779	6.214428457	6.394348837	4.612395572	7.151727229	4.991986952	6.009781086	5.493254107	5.254041764	5.323280595	5.551048748
hypoxanthine	13.79665663	14.20370563	14.03582965	14.44670819	13.88670918	13.93192381	14.39850146	14.42746579	14.213762	14.2298603	14.43457295	14.28848795	14.16460557	14.27916518	13.9193204	14.29939348	14.00004772	14.18936201	13.81499272	14.00879433	13.99376475	14.00804363	14.0684248	13.91778219	14.08040424	14.04465269	14.10131869	14.11395994	13.98830123	14.10840587
hypotaurine	4.936365336	5.298328502	6.430074543	5.721717214	6.111710376	4.716735147	6.591051183	6.585204044	7.34962457	6.666517181	6.220826209	7.38428982	5.575148031	5.772710335	5.235577568	6.087331442	4.919664873	5.925041756	7.197040014	5.513216591	6.657771218	7.167786625	5.943224176	6.885175366	6.213844475	4.963113133	5.457683893	5.732506474	5.59703981	5.739994582
Hexanoic acid, 5-oxo-	6.530138605	6.437124592	6.433301253	6.776528802	6.262356349	5.946556516	7.004530978	6.582012386	6.79392849	6.39295371	6.318207907	7.254178184	6.833421297	5.921646284	5.928658278	6.934390659	6.594701156	6.547120749	6.549469425	5.900062275	6.41479419	6.634334793	6.413062403	7.184400171	6.894469779	6.790242353	6.883688428	7.09392453	6.509171217	7.020879363
hexanoic acid	8.229652852	8.181739913	7.963771713	7.866495985	8.119461771	8.307348925	7.617550634	7.879743728	7.860640928	8.180315651	7.723662017	8.130403861	8.11869298	7.743618605	8.073687592	8.020297691	7.859273179	8.191343983	7.723944069	7.746797904	7.390966373	7.382618238	7.640262201	7.473351049	8.095935428	7.772492141	7.794067009	7.844536397	7.795572391	8.068871797
hexadecanoic acid	7.548014982	7.560047729	6.962617818	7.523922928	7.145087136	7.476735609	7.122141932	6.686640868	7.125252169	6.825071601	7.083456509	7.10999104	7.872273763	6.5815721	6.530501171	7.422433954	6.831473937	7.538301681	6.875671138	6.971017691	7.391054649	6.570546073	6.93897822	6.664717021	7.323207527	7.466104984	7.330054335	7.352111007	8.283050514	6.831183565
glyoxylic acid	8.126233167	7.953605486	7.286057134	7.931510191	8.240574663	8.36464204	8.525818266	8.551265646	8.254592044	8.800255993	8.354682557	8.524883149	8.416945915	7.993534565	8.012860791	7.990179809	8.328261938	8.598744715	8.55022124	9.112813095	8.349738017	8.38506788	8.409912767	8.475902548	8.32078711	8.137384907	8.344355186	8.16407136	9.104909126	7.774873924
glycolate	4.562872187	5.30623742	5.396323073	5.609174851	6.270186612	5.62601346	5.310832652	5.188510688	5.85237228	5.500532384	5.400725648	4.462139814	5.441227117	6.16631995	5.287186734	4.610506027	5.326146274	5.571971404	4.882509551	5.973680817	5.631368559	4.957935166	5.401457924	4.772149297	5.315362611	4.785328079	5.184437406	5.163008137	5.80126721	4.709470581
glycocholate	8.881948681	9.283262652	8.996672708	9.482845641	8.798202052	9.677907162	8.696690816	9.20588902	7.62774848	8.279483933	8.913852955	8.794519119	8.145472003	8.993836612	9.146625895	9.565894258	9.026099269	8.326446823	9.170911371	8.883752191	8.926774287	9.232251025	8.832519015	8.794755424	9.301709501	9.104580144	9.506975907	9.444812706	9.102556181	9.306097882
Glycine, N-[(phenylmethoxy)carbonyl]-	7.564467537	6.521423977	6.791999199	6.457000525	6.904129302	6.414810323	6.647137458	7.832364996	6.419673659	7.870101823	7.064849655	7.770194188	5.352789304	6.432007912	6.653754099	6.128018817	6.108592912	5.95713378	6.357133328	6.267531759	4.835053591	6.027611163	6.131978673	5.976872546	6.296124131	7.053512641	6.11568829	7.395012483	6.188877039	6.560565363
glycine	10.59777263	10.94153873	10.83621748	10.90790418	10.95299203	10.77522346	11.10336279	11.17967847	11.14379753	11.11021512	11.00333479	11.18539695	10.91113736	10.76226615	10.76741458	10.86889475	10.86742176	10.84824083	10.86252339	10.86204658	10.82725873	10.65354595	10.90536215	10.82335488	10.95913085	10.72515928	10.81538836	10.9261865	10.8401166	10.86191079
glutathione	12.49272851	11.95197102	11.62218934	11.56366953	9.846728247	11.33827158	10.17008501	10.27237399	11.05917111	11.34060886	10.71189711	10.87009714	11.88237529	10.70947482	11.29735157	11.32583445	10.18778475	11.54872773	8.900967721	10.25573941	10.36785607	10.7462971	11.3796305	9.874122286	9.828002805	9.836987192	10.93331306	10.28939233	9.415180062	10.18471773
glutamine	16.71169421	17.03778306	16.99754478	16.85751763	16.90008711	16.8346004	16.87256178	16.97218211	16.93917736	16.90009099	16.78711516	16.88107696	16.72990429	16.63406777	16.82320094	16.63039774	16.73899496	16.63312521	16.50566819	16.52858051	16.66722094	16.69210722	16.51500153	16.52631525	16.8737061	16.7520665	16.77969295	16.8112714	16.76153546	16.85325049
genistein	8.519597081	9.166521461	8.924467386	9.256379082	9.416002069	9.952016676	8.018285157	8.870858932	7.741331369	8.794614438	8.441211658	8.677217303	7.672894373	8.344240509	8.40552285	8.559399568	8.365901558	8.090154482	9.329634073	9.498306756	8.516276985	8.723811646	9.40918969	8.68000299	9.020219857	8.84788418	8.982190512	8.688971116	8.747978248	9.130197228
gamma-aminobutyric acid	5.943487866	5.63842765	6.553083171	6.770507115	6.964741071	4.56929673	6.287186003	6.826666044	5.990719939	7.082546591	6.431623628	6.187873555	6.562090513	7.31051041	6.879225815	6.852791634	7.537609856	6.920719932	5.552040567	6.418959023	5.582349166	6.348034247	7.118485161	5.628097825	6.35581363	6.851750299	6.613520925	6.276808791	6.393787684	6.557209459
FMN	8.652942869	9.448041144	10.39016331	10.02365784	9.098309613	8.537396879	7.594963084	8.25863746	7.393085105	7.803475694	7.216478362	8.573974525	9.135712068	8.946569106	9.805000044	10.51708616	9.60136791	8.576639271	5.45051768	5.168402436	6.280134281	7.285600852	6.878338664	5.547006674	7.182649777	5.214981267	5.030287247	6.613470655	5.225782878	5.182001747
FAD	7.225831746	7.576575227	8.621910088	7.425805126	6.574383488	6.060196233	5.130229406	5.477046311	6.663298489	6.166096497	6.366275433	5.860879921	6.8119549	7.389761511	6.384189493	6.630537932	5.726283477	6.911704656	6.145250943	5.80601702	5.2909252	6.020549969	6.840747734	5.876216812	7.57749225	7.144333235	6.591302495	7.305035453	7.391858148	7.274339881
ethanolamine	13.51364745	13.00625065	12.75034563	12.43982195	12.68385758	12.89552295	12.42941876	12.73933353	11.99118924	12.65636724	12.4298237	12.1593934	12.28309626	13.03844304	14.08138539	12.91594431	12.46165317	12.45231013	11.68278472	12.42211862	12.90535207	12.10216845	12.74016988	11.63264448	12.46320433	11.73008224	12.75786466	12.24709488	12.25854495	12.24435108
epiandrosterone	6.762459247	5.159684971	5.480475462	5.91220045	5.666589094	4.5366934	5.13354167	5.549786993	4.064866496	5.166336619	5.325956238	5.42061141	5.006602127	5.440340067	5.53610687	6.098079602	5.76971835	5.477241536	5.478308519	5.216820713	4.748435015	5.747889181	5.152137128	5.128042866	5.169863071	5.569546224	5.182433823	5.508342162	5.137549885	5.369831553
Enterodiol	9.127377872	9.55180348	9.544175464	9.962107559	10.3396007	9.580071536	10.29488784	10.55070775	9.727737005	10.07159524	9.816281542	10.17616568	9.135937803	10.06890594	9.779944825	9.805452095	9.568389885	9.532296395	10.1248378	10.07799493	10.11870065	9.987053871	9.878409965	10.03674067	10.48346998	10.30181566	10.35026256	10.75188766	10.22892963	10.43258057
dTDP-alpha-D-glucose	8.758877911	8.20404404	8.224936985	6.525062607	6.588725241	7.476630243	7.952249727	7.422305541	9.378326603	7.870542924	8.301771756	7.611552171	8.335120874	8.060708565	8.191905033	6.537735715	7.019880628	8.091609767	9.994231633	9.279327576	9.370552551	10.13528814	8.296160208	10.38592018	9.921863687	9.331659366	8.493501849	9.2439592	9.490439013	9.656907083
D-Pyroglutamic acid	9.668670225	10.12054866	10.23438731	10.14863576	10.29687103	10.59354001	9.228292527	10.42082311	9.297702474	10.67945661	10.02268854	10.40407134	9.427904159	10.4851233	10.46596568	10.61002484	9.862451535	10.182236	10.2881047	10.20995714	8.942065168	9.73298552	10.36671041	9.433457894	10.82135365	10.57037236	10.41640446	10.13600395	10.2512544	11.07334616
D-Lysine	6.047899595	5.454635489	5.021409253	6.422858783	5.562900482	5.961123684	6.274203143	6.44930023	5.18960643	6.616820291	6.000386834	6.648363579	6.20895276	7.175011624	6.531631503	7.720231179	5.670630865	7.431543104	5.259857895	5.424939749	5.194600469	5.937165951	5.450720025	5.520316983	6.431097382	6.056672235	6.394670735	5.767749549	6.505237889	6.300731455
dihydroxyacetone phosphate	10.49250324	10.66894128	11.06479542	11.18296566	11.27293364	9.973799698	11.04239292	11.75630122	10.72839236	11.51063741	11.4484481	11.10436181	10.66825338	11.60094306	11.47943426	11.36358294	11.35373333	10.90768918	11.00827257	11.66662016	11.25505116	11.14307941	11.98980131	10.51631421	11.11669668	11.0625233	11.64690831	11.6101653	10.82152993	11.26305411
D-glucopyranose 1-phosphate	8.532752622	9.025071861	9.210762016	8.954756298	9.470663455	9.158522553	7.558223003	8.273349767	7.389947522	7.939929489	7.668399275	8.269998306	8.533989473	8.660249431	9.155093937	9.416689388	9.060072707	8.488799414	8.894081763	8.484744596	8.548131926	8.307739515	8.846901667	8.079427466	8.212294358	9.56755005	8.394823547	8.995613129	8.697562633	8.608708526
D-Gluconic acid	12.36933188	12.4582474	12.66969836	12.43570771	13.09052216	12.19281507	12.02828937	12.63463356	12.71020934	13.4089069	12.17606228	12.62466105	12.33291319	12.35024908	12.41408094	11.80867619	12.4101459	12.62265208	12.02729427	12.76864573	11.62525822	12.24810714	12.72350957	12.0826032	12.23286813	12.22529192	12.61038143	12.26184804	11.91615856	12.48325625
deoxycholic acid	14.88328469	14.50871441	15.57671822	13.18200799	13.81257108	12.83926151	13.07017685	14.51784788	12.62703706	13.00811726	16.49152977	12.05789492	13.4264581	13.65279864	15.88356073	13.93380921	14.19275106	12.37285663	13.0936733	13.73095404	16.26452759	13.95411647	12.21900184	8.234238858	14.14813237	14.54018735	14.42802807	14.58241015	14.36162158	14.21911998
decanoate	6.329246389	5.286129154	5.673940935	4.619811918	5.455281857	5.902591532	4.165666578	5.067963034	4.739088139	5.809534949	4.206047544	5.503985688	4.247459523	5.32286474	5.7989859	4.473885399	4.833487402	4.892431603	4.510021487	4.250515777	3.60344367	4.671279451	4.178347296	4.875261389	4.954056274	4.889262948	5.206874661	5.872862266	4.856265335	4.755529318
Cyclamic acid	4.798268545	5.178332522	5.665409493	5.073907884	4.740909297	5.186879726	4.869653461	5.054248601	5.308815029	5.104403552	5.135901422	5.57882087	5.173861628	5.0697176	5.353734181	5.881453963	5.207018334	4.903284652	5.416718437	4.853042488	5.279021114	5.234043793	6.081541779	5.381426624	4.767714992	4.665362643	4.880481461	4.765598955	4.741730537	4.749122981
cortisol	5.2447811	6.697265411	7.538981685	6.312667279	7.070654934	7.144346473	6.161517421	7.166284186	6.516973454	6.392091328	6.883436148	6.640999237	6.475725118	6.750755577	7.618844469	7.247050859	6.69528619	6.094276248	6.280119786	5.69504677	7.561227273	6.901914094	5.375898889	4.615960598	6.949549339	7.125560193	6.777084897	7.668637449	6.67586866	7.039791781
citric acid	12.89291709	13.62915676	13.60047896	13.44225182	13.48658074	13.53439223	13.27781301	13.41076503	13.50724965	13.33064892	13.38178623	13.51838465	13.50931219	13.09141364	13.22525937	13.51453471	13.55819471	13.22335462	13.51376543	13.2659888	13.30083965	12.95899327	13.60870605	13.20360179	13.65482442	13.48665411	13.16724195	13.28014121	13.70559732	13.49624635
citrate(3-)	13.63936823	13.83180659	13.56640297	13.6889998	13.74097961	13.52340349	13.76846506	13.49466658	13.74832555	13.47749546	13.42632269	13.38414859	13.58854016	13.47325185	13.39647174	13.22345009	13.58080347	13.50742577	13.30808992	13.45629357	13.34185373	12.99347591	13.52379685	13.77515173	13.55002886	13.64944314	13.54646161	13.24764195	13.57335024	13.64762449
Citramalic acid	8.222021912	8.393434658	8.073074746	8.278697418	7.727370897	8.604973673	7.970214315	8.534566635	8.277818574	8.722129824	8.464206292	8.38637949	8.758004521	8.702112607	8.554928451	8.105021084	9.327192348	8.543371005	8.715142419	9.666230532	7.72494754	8.850507965	9.488841106	9.118658936	8.181113226	8.559073132	8.325040507	9.101262463	8.200509629	8.235442405
citraconic acid	9.148165081	9.506770157	8.945973294	9.277538542	9.243006756	9.793255195	9.55699362	9.090523275	9.473985939	9.141679176	8.650076942	9.29621827	9.475901238	9.355513265	9.24902732	9.136714597	9.493630677	9.473235507	8.702807636	8.588640027	8.363260197	8.550706932	8.731370431	9.869192412	9.077333665	9.133156304	9.166649232	8.802322101	9.712238442	8.800377623
cis-aconitate(3-)	11.60926809	11.20138453	10.08487939	11.49234035	11.74344147	11.59845176	12.02933062	11.58545957	11.06891783	11.51827831	11.08362818	11.4191398	11.14366015	11.02667393	10.83107598	10.98981792	11.05589382	11.44659692	11.21159891	12.0309954	11.49761685	10.61591712	11.53694642	11.78129335	11.35084313	11.36129699	11.4086364	11.3578367	11.92388373	11.01751437
cis,cis-Muconic acid	5.749330411	5.584213822	5.403590938	4.600356838	4.896789713	5.832430816	5.616547828	5.488983701	6.516576375	6.051906722	6.282040017	5.334566286	5.63865216	5.189119632	5.44782971	4.41277658	5.52128175	5.368520266	6.072704678	6.397719387	5.718044562	6.129955248	5.547030449	6.091196817	5.96123367	6.422379792	6.205810561	5.499329167	6.442105425	6.045724847
cholic acid	10.55686329	11.82917939	11.57830413	12.18560734	10.77648609	11.65457686	7.32356724	7.837815691	10.45412338	9.849555585	10.2171044	9.695951462	12.36505795	9.133355213	6.576450414	9.642427084	9.002765885	12.11152608	12.33170465	12.46692997	9.320748824	10.27235077	11.32217289	10.32340351	10.65073479	10.96564116	10.91234122	11.00637408	11.8240875	10.1316472
cholesterol	6.364351366	5.982918277	6.445908638	6.2558282	6.922213869	5.635976421	6.106662566	6.56114059	5.242479213	5.83520474	6.121062282	5.791916501	5.641255617	7.398823929	7.04155611	6.549255505	6.480863559	6.359697039	8.026878416	7.355011893	7.027510082	7.799845843	6.551978561	7.20494081	7.410703744	7.625586806	5.658508561	6.958346015	6.967261007	7.524077879
calciol	5.253327062	6.076379404	5.917170516	6.48621013	6.346700677	6.001312529	5.121771558	4.549607273	5.87188971	5.039619657	5.182487807	5.165528097	7.220627743	6.322876232	5.313915617	6.631408688	5.906104233	7.122859749	5.996819145	5.881644984	5.95822805	4.804311009	6.231173669	5.826283313	6.037108568	5.705034352	5.919270991	5.481780222	6.102567708	6.052018371
butane-2,3-dione	5.999813992	6.539761353	6.229196193	6.885617468	7.045073803	6.723458632	6.86118375	6.462882121	6.541200919	6.198601639	6.470533983	6.202423943	5.887835885	5.834986972	5.48275787	5.773044622	5.66368861	5.938388242	6.974608554	7.181799691	7.862186554	6.77227393	6.681380655	6.843676321	6.651260554	6.277878974	6.674604792	6.28528238	6.307652771	6.714978534
beta-D-glucose 6-phosphate	15.54831861	15.89040271	16.19466643	15.68304064	16.12395093	15.57576249	15.2422886	15.74586121	15.43740177	15.79280959	15.22614564	15.47256296	15.56709906	16.2254981	16.57899788	15.93576887	15.78373506	15.66013773	16.11661112	16.35141104	16.39013214	16.28274333	16.89183186	15.95806634	16.53189406	16.36041207	16.08849723	16.54757962	16.45194188	16.37874871
beta-D-Glucose 1-phosphate	13.93975993	13.93253609	14.60403723	14.13564651	15.01028515	13.66395467	13.08309329	14.44561072	12.60738947	13.82816661	13.4214362	14.18045126	13.55462487	15.12850865	15.42974772	15.44402604	14.54167531	14.13410429	16.31458981	15.60347277	15.20469357	15.42952943	15.94062356	14.93401704	15.17783223	15.25562458	14.73600821	16.18274478	14.94975703	15.06322581
benzoic acid	5.617711459	5.769966566	5.833797501	5.649683241	6.212080717	6.065980782	5.776463837	6.167219472	6.035756426	6.074618975	6.282926647	5.821037443	5.82078913	6.034496506	5.895722411	5.567866555	5.655611719	5.873631021	6.276821074	6.510007175	6.378065867	5.93863426	5.677377174	5.380745314	4.937764678	5.664204925	5.249536152	5.822998766	5.313866529	5.125654809
benzaldehyde	6.202160649	5.177200974	5.743570812	3.645535565	6.328866193	5.509163051	5.907411835	6.393448146	6.62059984	6.601992947	5.808283114	5.722483728	5.126554297	5.928133055	7.801908117	4.567337097	5.965870694	5.330027112	5.862825315	5.288001236	5.497073406	5.367931382	4.324328116	5.121461263	5.850030525	5.776916114	6.002048893	5.750715504	6.278775616	5.602816908
ATP	6.4254199	6.603699973	6.890822319	6.386092757	6.412949315	6.468360351	6.163279334	6.451561869	6.519995904	6.714026046	6.367309636	6.729355565	6.41029383	6.778227362	6.767142038	6.717681803	6.703981905	6.678821216	6.468932945	5.877838761	5.364439146	6.245939179	6.230267979	6.583871308	6.707286062	5.696564911	6.382579842	5.83960668	6.570977824	6.395382921
arachidonic acid	10.97655967	12.24689131	12.14240721	10.8554881	10.94640342	13.68625055	13.14623292	13.73390282	14.9715714	14.30719053	12.8507122	15.24934378	12.66896874	11.44839937	12.8706592	12.69957769	11.89342625	12.05124039	15.26851242	14.2845923	15.05733003	15.17809715	15.33654186	15.9487049	12.75176688	12.22095824	15.21509295	14.44554951	12.7074786	12.60158717
anthranilate	8.954435883	8.751371073	8.505241025	8.595090961	8.358577435	8.287075431	8.940512339	8.756125704	8.663911654	8.471606496	8.567561336	8.999894887	8.246903068	8.345377131	8.404374625	8.742586952	8.309380704	8.117018625	8.526584422	8.129576521	7.927644305	7.322461255	9.103494802	8.931730514	8.60594956	8.378910457	7.728479764	8.519689823	8.531534466	8.432157732
alpha-D-glucose 1,6-bisphosphate	7.093567042	7.105010385	5.873874681	7.65810271	6.476201855	7.302383735	9.146388236	7.891376922	9.149101505	8.439358696	8.789111421	8.363375285	8.683869023	6.696328511	5.611239492	6.842393682	6.345652216	8.698003274	7.584819089	8.431063958	8.804108259	8.545041917	6.752876376	8.094005121	8.31262051	7.686015355	8.100063824	7.493040726	8.01225518	8.227740875
alpha-D-galactose 1-phosphate	15.72308245	16.3316888	16.3279793	15.97845675	15.70268427	16.50762124	14.86437257	15.46990369	15.14123904	14.97758855	15.37274116	15.40191803	16.10236666	16.04880463	16.40598981	16.30078573	16.28229458	15.69314291	16.03106584	15.9362268	15.90864051	15.63097593	15.86604537	15.4818144	15.8359361	15.90347919	15.98590302	16.97722158	14.7565497	16.32602125
all-cis-docosa-4,7,10,13,16,19-hexaenoic acid	8.43475268	8.616214234	8.304683947	8.706511948	8.7423306	8.399536237	8.350829392	8.095522642	7.736951188	7.583474753	8.015116575	7.625812775	8.554316189	8.630520131	8.750962622	8.726923574	8.776173873	8.425260831	8.326233218	8.610400467	9.259135178	8.166728788	8.546321448	8.391436244	8.13564562	8.486917409	8.914955209	8.347834508	8.248185537	8.393331838
all-cis-5,8,11,14,17-icosapentaenoic acid	5.298321304	5.417995346	5.545870136	5.329854461	4.510704279	5.237954975	4.91661337	4.480318702	5.997630753	5.144671799	4.856273016	4.921935966	4.781689178	5.658733208	4.909893922	4.958966015	3.657082494	5.113105671	4.527218448	4.836396868	6.323666973	5.271061906	5.776701445	4.977856204	5.247459987	4.935344551	4.986119925	5.879995515	5.31873139	4.850859097
allantoate	12.6680695	12.17943636	9.704869254	13.13867084	11.44452178	12.85111027	16.44576419	14.10150999	12.66713965	12.27659572	13.47266743	12.57374817	12.25543297	13.32816224	12.88603676	12.82887968	12.41861536	12.50642193	10.49625834	12.17002996	14.37212565	12.3123304	11.37349196	13.47978143	13.7557392	13.7899233	13.97074443	13.14146611	13.79967318	13.8617431
adenosine	7.75709383	8.560847471	8.232880344	8.943188179	6.954735108	7.39228601	7.148209454	6.468508595	7.56748624	6.257911499	7.991008993	7.411868506	7.716665592	5.928222395	5.240194572	7.92181414	6.790518851	6.57360627	7.527702001	7.082230978	7.228809806	5.23323304	9.406211773	7.430289328	6.610614693	7.001077592	7.356898884	6.744168253	7.275859292	6.56040795
acrylate	9.683090793	10.1360378	10.00463067	10.26690502	10.39424015	10.09971478	10.17675272	10.33195783	10.10401313	10.28824841	10.11309415	10.4318365	10.19284888	9.483111725	9.57212536	9.973539592	10.33576898	10.04316659	10.12506336	10.06538259	9.831181526	10.05769662	9.765114896	9.756582783	10.44469129	9.95852889	9.527673826	9.958547195	10.03421822	10.30945369
Acetyl-L-leucine	5.248584812	5.857065056	5.248101298	5.780134956	4.703432515	6.687704361	5.352877202	5.268003076	5.178426131	4.914713267	5.734095081	5.006640683	5.608486967	5.968374275	5.856223091	6.063785587	5.213672063	5.397081949	5.130668679	5.765729629	6.298012198	5.186684266	6.06470874	5.279696704	4.973032833	5.659734548	5.822108388	5.615830976	4.628256584	5.684137991
acetyl dihydrogen phosphate	4.667456281	6.012140038	6.982047491	5.681475806	4.780360318	6.783108064	4.388261101	5.836785914	5.370981743	6.141554613	5.717264798	6.204035059	4.705390496	6.292280363	5.918899259	5.995464201	5.20686821	5.159500035	7.86659939	6.754441174	5.55670529	8.74143501	7.684695892	7.528245956	6.087050944	6.652834932	5.996433448	6.036113404	6.519058297	6.308674717
acetoacetic acid	5.653175206	6.029674044	6.277454974	5.702799951	7.025149935	6.605161598	5.501978019	6.011799265	5.572082334	5.990840832	5.209430728	5.723155098	5.762532412	4.963241783	6.182869049	5.153438918	7.060407342	5.285900916	5.699233175	5.99024849	6.158333413	6.790289725	5.251764793	5.34109827	6.297327225	6.062053506	6.720809253	6.681875611	6.127333234	6.264432171
8,15-Leukotriene B4	8.071594786	8.95587631	8.977656895	9.131535368	9.114756822	9.050047956	8.148806619	8.302146875	8.241839671	8.140829155	8.165149001	7.846744628	8.476820343	9.693094324	8.774951689	8.501696873	8.771139281	8.932636336	8.66914473	8.700114753	8.065417939	8.48674696	8.288464765	8.964519696	8.621925583	8.89061416	9.001753082	8.501736875	8.461830043	8.974982436
7alpha-hydroxycholest-4-en-3-one	6.784863796	5.537923489	5.270184477	5.409269425	4.874674309	5.792352034	5.694789297	6.063860147	5.040694597	6.126146664	5.829635329	6.529914714	5.732941916	5.773825314	6.48696658	6.833375588	5.791714288	6.184510198	6.983746206	6.572310589	6.274326294	7.394428675	6.70158812	7.183548351	6.410134963	6.805775195	6.933768832	6.323054159	5.9265503	7.078431264
7,9-dihydro-1H-purine-2,6,8(3H)-trione	13.01971434	12.78550541	12.76254471	12.45739948	12.58562773	12.13832248	12.10891359	12.23082075	12.34034336	12.41498819	12.44098533	11.99677045	12.1101519	12.27021299	12.30536612	11.75379659	12.29939921	12.14251749	12.82916564	13.12710137	12.32893685	12.28566089	13.18257819	12.8844123	12.80840669	12.52554143	12.77247724	12.37773424	12.51747893	12.89428088
6-phospho-D-gluconic acid	4.231190172	4.931390016	4.977023272	5.542308314	5.606797164	5.278541097	5.628134413	5.400975286	5.705612672	4.704147008	5.335571705	4.685871446	5.683479859	5.552796265	4.955473603	4.712357707	5.97799936	4.944620555	5.118962906	6.1348204	6.290991622	5.177054597	5.497864085	5.129618991	4.426026977	4.906505515	4.473288289	6.29023882	4.05838344	4.482298366
5-methoxyindole-3-acetic acid	7.202780432	5.793735945	4.991580443	4.84803519	5.095620779	6.657554711	7.593302649	7.73605029	7.685378188	8.704619605	6.628040064	7.317313931	5.910533039	6.422248405	7.94973687	5.260677411	5.522437557	6.030201563	4.836215114	7.039114868	6.650672339	6.622018364	7.294657158	6.471710865	6.70746495	7.859046213	7.329539153	8.071434314	6.815612244	7.173072579
5-Hydroxymethylcytidine	7.289855576	6.55191493	5.738175038	6.274873189	6.871063204	7.483063034	8.272170454	8.467287007	7.851578047	9.098486318	7.958511505	9.039062275	7.641195608	7.209159047	7.625160372	7.949329876	7.118125691	8.262064771	8.599329013	8.556351082	7.871153207	8.313666617	8.122623248	8.286281866	7.387856023	7.067428799	7.540026779	7.008155371	10.0369164	5.781892963
5-aminolevulinic acid	4.164653945	4.312765168	4.699263504	4.761584058	6.175997175	5.258683104	5.465097086	5.871828467	5.67653053	6.500508401	4.438336434	6.411107699	4.422782247	4.552764723	5.090901298	5.145609397	5.02629584	4.581716339	4.465595913	4.599159439	4.575328933	4.070031761	5.993405104	4.727717814	5.347876322	4.653273205	5.079362303	4.932426309	4.892777037	5.200951026
5,6-dihydrouracil	5.501341293	5.447206066	5.828484331	5.387275142	5.496769602	5.423924557	4.903721191	5.079033724	5.802161239	5.656599209	5.226662638	5.863474849	5.993759223	5.3675317	5.088816117	5.415415512	5.556462252	6.085279836	5.290031731	4.692499491	4.306255193	5.343548872	4.440666549	5.153950411	5.193272176	4.597476059	5.456248405	5.39271952	5.355237718	4.7329069
4-nitrophenol	11.65273143	11.54047514	11.13550478	11.47614769	11.04386786	11.48504487	11.46219549	11.46424332	11.15568094	11.30927938	11.2749048	11.28839636	11.13796852	11.42005015	11.36548943	11.19962576	10.73633161	11.27629691	11.21688354	11.58622006	11.6525847	11.70788472	11.35754954	11.51326808	11.07677499	11.33135433	10.97301627	11.47409749	11.03307011	11.15321417
4-methylcatechol	5.527711621	5.781607475	5.444854392	6.311322237	6.618484517	6.020704419	6.333722761	5.673682044	4.923470374	4.72914277	5.025560845	5.12632357	5.236888239	6.344811056	6.181155534	6.331424608	5.994100772	5.42952717	5.524299558	5.334878987	6.262700234	4.986528339	5.766846816	6.052808307	5.790041828	5.26839433	5.255122535	5.33919127	5.910167699	5.376781291
4-methyl-2-oxopentanoate	6.172218077	6.29835098	6.078063132	5.546977597	6.250950744	6.683916409	6.672355348	6.86950272	7.042997006	6.618244243	7.083920621	6.897977552	6.296550365	6.036426633	6.456324117	6.117548213	6.399594945	5.928108452	7.318861118	6.961120584	6.640318547	5.431707821	6.77462483	6.388815425	6.65424932	6.34492358	5.698509147	6.682235924	6.185672234	6.540413478
4-hydroxymandelic acid	7.473886727	7.061211619	7.380669744	6.739687051	6.602940127	6.242137107	6.914733466	6.787962522	7.028215481	6.745434052	6.590222672	7.144876587	6.682505806	6.688026919	7.08325482	7.088890584	6.22057371	6.61556751	6.836482472	6.177533413	7.050576867	7.106518603	6.971153336	7.148028293	6.797190505	6.842040341	6.57483423	6.975774404	6.956104386	6.647780521
4-hydroxybenzaldehyde	7.153115129	5.636826138	5.120911173	5.207850177	5.280861937	4.723346629	5.490952186	3.921297062	6.919509845	5.82436182	3.98615337	5.160528582	7.604055184	5.076871216	5.477172817	4.953499368	5.436154442	6.864799621	5.444945879	6.935052807	6.969367204	6.057453941	8.535202164	8.479864858	6.735622595	6.946299822	6.67602128	6.687426401	6.547444909	6.978557639
4-acetamidobutanoate	6.324110298	6.305049924	6.190936318	6.672449975	6.103792247	6.286980671	6.583977428	6.744395735	5.756640614	6.160041693	6.741985521	6.585957768	5.921731635	6.388982206	6.199923858	6.873787656	6.270793786	6.140949726	6.391702542	6.009810586	6.067682948	6.417196354	5.986285263	6.079337221	5.972337067	5.599144032	5.811339769	5.807382683	6.264823745	5.568461425
3-Nitropropionic acid	6.797123334	6.470661578	6.353833911	6.832775027	7.51962151	6.636612479	7.591030436	7.431389593	6.934916877	7.590318184	5.665853118	7.743818072	6.723947692	6.805819863	7.681342466	7.420109535	6.686225394	6.990873689	5.822269352	6.137861971	7.181027645	6.937796277	7.053457769	6.978234849	7.150426893	6.292385203	6.629803167	7.290348998	6.738475379	6.730960505
3-Methoxyanthranilate	8.506591525	8.335553284	8.159876733	8.546690552	8.236721388	8.187926024	8.320638221	8.471949335	7.892531479	8.356922068	8.160596641	8.363939486	7.98908233	8.545738066	8.319057562	8.429623996	7.725693436	8.428930166	7.862813303	7.933563622	7.888488027	8.362890443	7.709207947	7.955339067	8.334949094	8.206414007	7.958559101	8.323437026	8.138063505	8.298348929
3-hydroxypropionate	7.006828936	7.609765215	7.119580757	8.111091503	8.237354367	8.473136357	7.796059656	8.002915686	8.015171717	8.657948387	7.369738497	8.275075142	7.293204784	7.553447347	6.992989711	7.479011303	6.00257789	8.045529096	7.542918261	8.35017716	8.401792745	7.807056283	8.086008961	7.522022944	7.719959972	7.300212419	7.244432442	7.43396608	6.860660482	7.943629812
3-hydroxyphenylacetic acid	7.444973237	5.574612842	6.023760885	4.576883971	4.97035137	4.229471984	5.462188217	4.90265989	6.422992279	5.948000732	4.851377619	4.452424656	5.827834916	5.776132719	7.167650169	4.264771172	6.050987667	5.199818649	5.423712006	7.408865834	7.104825776	7.170417172	8.773788739	7.848439369	5.932240337	5.926605639	6.551899198	6.458380092	5.388157619	6.291735196
3-aminoisobutyric acid	11.20365342	11.30238777	11.17750463	11.19140412	11.28692513	11.12199921	11.92486381	12.03292295	11.81358594	12.05041291	11.8170537	11.92344042	11.51735188	11.50329411	11.71370622	11.56955634	11.43088173	11.60798099	11.07539818	11.19914849	11.32203525	11.31658907	11.12921111	11.0339775	11.51410496	11.4461429	11.39209098	11.23696816	11.47246724	11.52151741
3alpha-hydroxy-5beta-androstan-17-one	6.858958879	7.280631523	6.488104266	6.944872317	6.81620148	8.034615826	6.732441721	6.473274982	6.455719659	6.079158007	6.489818087	6.015775287	7.833672144	7.854856062	8.001929209	7.492925103	7.520831476	7.553781571	6.417532235	7.160552629	7.679868545	6.410303973	6.619028128	6.547956176	6.589450443	7.212941171	7.197527322	7.438690476	6.82800333	6.774495126
3',5'-cyclic AMP	8.144348769	9.310846785	9.20033508	9.910241349	10.38599624	9.703239959	10.51826717	10.3978058	9.778431894	9.282280179	9.678961348	9.39372264	8.069250164	10.61872168	9.060502185	8.715276398	8.383517375	8.865918872	12.59132188	12.33839796	12.59808698	12.01935129	11.30781606	12.73326507	10.44268349	10.20206511	10.11072191	11.02382634	10.34360333	10.15052428
3-(4-hydroxyphenyl)lactate	5.880942505	5.123203895	4.992726475	5.000410066	5.251161726	5.533059694	5.835950703	6.07090742	4.700887506	5.278648165	5.816616997	5.430124936	4.575911241	5.050941375	5.660009539	5.084091053	5.427431893	4.70902871	6.056550949	5.853375919	6.063907582	6.616961936	4.942890589	5.518851657	5.662143095	5.504144092	5.053711191	5.598102835	5.605240067	5.491426466
2-oxoglutarate(2-)	9.450370365	9.406141856	9.507315998	9.757059827	10.82775742	8.932269553	9.897839254	9.872147832	10.01327276	10.16652038	9.427474819	10.19964025	9.308424025	9.926630004	8.952782379	9.596617421	8.583886957	10.12758248	10.2170258	9.522759609	9.200158222	8.910228739	9.431452553	9.815921057	8.956294865	8.691098133	8.877804735	8.905284555	10.67972622	7.767805967
2-oxobutanoate	12.90242975	13.1355629	13.0501714	13.15155563	12.83288145	12.75372653	12.97538082	12.97045141	13.00837396	12.92302932	12.95332879	13.05642059	13.07428077	12.75723459	12.67136904	12.96718317	12.84797993	12.98494663	12.63891508	12.56749357	12.59948579	12.76540537	12.61454403	12.73222801	12.85091841	12.92881216	12.8125938	12.83630309	12.78012053	12.92924695
2-Hydroxyethanesulfonic acid	10.16564238	10.44737699	10.73292993	10.14816005	10.35873024	10.1348708	10.48130167	11.01593213	10.82393449	10.95921954	10.9981088	11.25709391	10.03163222	10.23696501	10.21638455	10.45536993	10.08875998	10.15848751	12.00812432	11.12183775	10.60616926	11.02318884	11.25567959	11.19217522	11.27124617	10.60929345	10.03785633	10.7397729	10.97768564	10.90729068
2'-deoxyguanosine	8.18354228	8.885369485	9.035386014	8.360230085	8.818365557	8.854659277	9.448549451	9.65828762	8.962033439	8.688854304	9.126486887	8.943151951	7.229791931	7.865386038	8.765880427	7.773031416	8.99137828	6.709773649	8.738214412	8.44851036	8.829845848	8.330479744	9.002792356	8.900117036	8.682399982	8.67753881	8.944043568	8.894879233	8.676571377	8.672046076
2-deoxy-D-ribose 5-phosphate	6.190178753	6.696078171	6.614348024	6.19594886	4.262758025	5.862062541	7.724951834	6.703519713	7.070253301	5.384600057	7.560103581	6.523645124	6.317550288	6.980558769	6.974939675	7.379881849	6.21024261	5.568503244	5.730318711	4.814401238	6.597690298	6.139325372	6.348676969	6.970675786	6.672468505	6.585207531	6.170868617	6.242070914	6.753181206	6.5548119
2-Butynedioic acid	14.82213678	15.08682061	14.93620639	14.93834602	14.85642288	14.92903655	14.78167916	14.87456313	14.85866789	14.84526868	14.8544428	14.79843339	14.86693795	14.83663813	14.78554287	14.72352088	14.75743571	14.86688198	14.65578839	14.70727016	14.53925555	14.58828397	14.55440234	14.62641298	14.76109032	14.75340121	14.71341894	14.68449545	14.72906714	14.776041
2-amino-2-deoxy-D-glucopyranose	9.133816435	9.273799172	9.204377423	9.004135174	8.489513856	8.458916697	8.749492421	8.30697258	8.864578498	8.17057415	8.634374553	7.888542242	9.170597447	8.9328223	8.995278971	8.440044766	8.65699545	8.70558624	7.606996646	8.179203031	9.002307713	8.563514082	8.291835011	8.087982896	8.449463805	8.896618247	8.429932704	8.652086192	8.665686921	8.534850501
20-hydroxy-leukotriene B4	7.905739163	8.255306803	8.124931194	8.350964215	8.053813807	8.246443325	7.35180407	7.56036602	7.868634125	8.178950697	7.653220372	8.026123426	8.623286624	8.239002906	7.944257154	8.635161689	7.710614859	8.893169809	8.114078577	8.24709556	7.956040388	7.992111954	8.504040245	7.983859314	8.322759248	8.405758444	8.534024945	7.901897005	8.205951798	8.569078326
2,6-Dihydroxypyridine	9.927906329	9.507297306	7.480186327	10.57629001	9.485809975	10.38513045	12.00140089	11.58704278	9.842267418	10.84805712	12.03235609	9.756608515	9.632785067	10.12778601	9.168162574	8.919189655	9.68614104	9.917628777	8.938192408	12.34105538	11.26876994	9.737355091	10.0049226	8.935419704	10.65368916	10.40583012	10.71097957	11.02194827	10.22727677	10.52374824
1H-imidazole	3.78553425	5.148122555	4.836169452	5.817186968	5.779635617	7.18646877	5.733015702	6.201048488	4.427447083	4.740074293	5.00347322	5.515552177	5.066866212	4.93082591	5.523970867	5.907270199	7.663487062	4.381041228	5.980736306	6.187300494	6.421754455	6.41991007	6.157434422	5.842874637	5.575141082	5.976473384	5.146057784	6.18583031	5.627438895	5.569359922
17beta-hydroxy-5alpha-androstan-3-one	6.081786809	6.084705648	5.768794283	6.29314523	5.611946979	6.671353045	6.148321083	6.638354245	6.548236314	7.42598365	6.554933845	7.486752504	6.371672657	6.139446026	5.981606837	7.093712853	5.20820125	6.835205468	7.122024801	7.408004708	7.076297754	7.095032595	8.110233108	6.969213325	6.854093931	7.183863074	7.418508574	7.059950304	7.026785797	7.007438283
12-hydroxylauric acid	5.254829134	4.482329873	3.578538243	4.151661993	3.823942218	5.647714504	5.007713484	4.224271026	4.40914222	3.198936858	5.40947836	4.820121588	5.589541306	3.972564234	4.034792551	5.094068133	4.885098436	4.45881355	8.020551165	6.924639658	7.866475629	5.127085744	5.098984598	6.566450263	4.583114901	4.503808879	5.214971323	7.239484358	3.702632573	4.864285717
11-epi-prostaglandin F2alpha	8.42279629	8.326192269	7.514597408	8.249985113	8.412047733	9.393068933	8.090930552	8.522242076	7.957498859	9.085055105	7.864884231	8.597811006	8.643626097	8.901809102	8.963136655	8.634932271	8.486467574	9.245375801	8.037413462	8.939719495	7.652129354	8.132381009	8.444792813	8.391693842	8.635034662	8.808099167	8.754968144	8.639605309	8.684331363	8.729898409
1,7-dimethylxanthine	6.135506872	6.587064221	6.769369765	5.762718387	6.217669289	6.771633979	5.535092364	6.131422402	6.665441478	6.619982875	6.742719629	6.159719014	6.187145327	6.10442318	6.517809939	6.131305385	5.494518296	6.035470597	5.5615043	5.740980812	5.885176154	4.842139629	5.989936563	4.567894929	5.24594852	5.623579673	5.668247561	5.36649119	5.413306547	5.264854182
1,3,7-Trimethyluric acid	7.004183067	7.196112505	7.104686778	7.013108365	6.77221612	7.277219653	6.157598576	6.393292365	6.512459803	6.617803534	6.552705672	6.669866884	6.584396918	6.777431576	6.460785143	6.730775496	6.101558875	6.829376672	6.985474268	6.717890676	6.28097584	6.581896334	6.715323455	6.724579421	6.448401416	6.34923005	6.104871566	6.292353086	6.592839849	6.263682829
(S)-malate(2-)	13.7131519	14.11936145	14.06806426	14.043612	14.03643422	13.87502118	14.23599255	14.39343858	14.30404299	14.31341011	14.43608849	14.46005728	14.34094887	13.69928193	13.80062235	14.10543671	14.43837578	14.10758523	14.1190306	13.91893809	13.68392964	13.86438593	13.73612244	13.66217239	14.30283924	13.99620491	13.39025168	13.78690808	13.97856864	14.23044309
(S)-lactate	6.085492908	5.74274905	5.786793537	5.333499878	5.958700494	6.112165504	5.39793083	5.668437213	6.226725257	6.271926506	5.49310586	6.882674622	6.272467797	5.13157888	5.386469308	5.912776889	5.59443684	6.316455481	6.630530848	5.593033253	5.212895741	5.786116176	5.229566124	6.077094036	5.986430038	5.83363616	5.865305831	6.267466389	5.878460817	5.811132123
(S)-dihydroorotic acid	5.561018348	5.513864028	5.368445024	5.922213963	6.041814906	5.552016557	6.870174954	6.063666236	5.519838839	5.427812595	6.094277916	5.177200836	5.229570369	6.290936123	5.805039623	5.552225175	5.403118852	5.972339726	5.625596615	5.256508299	6.565832644	6.847343292	4.298960537	5.874556686	5.529096677	5.521066547	5.577477221	4.163272931	5.480861411	5.667929136
(S)-(+)-allantoin	6.368275507	5.972200431	5.555386204	5.560274692	5.824587022	5.965450846	5.759687449	5.224138008	5.460416636	5.109017694	5.194815714	4.858734068	5.523096409	6.220591753	6.370476916	5.458227652	5.848521553	5.524788664	4.688518826	4.992071324	4.912106783	4.226955601	5.360042481	5.429646215	5.5112813	5.866298635	5.611195053	5.390998112	5.393597415	5.857011726
(R)-pantothenic acid	8.734776068	8.988673956	9.50652148	8.660276937	8.090608392	8.766902348	8.838559383	10.35963508	8.488015935	9.835162106	9.63939411	8.661384207	9.21477773	10.67177448	12.95053796	10.94619382	9.151733515	8.670122451	6.672148584	9.510014218	12.3224548	9.930735358	11.19511374	6.063288343	7.425570875	10.92159557	10.5503805	11.10714437	7.292777922	9.94077109
(R)-adrenaline	7.270588368	7.526873429	7.555867977	6.702437185	6.582815082	7.399821772	6.297429325	6.310136181	7.696969734	7.399918306	6.802214881	6.422864039	6.645037881	6.29686949	6.4684379	5.508018415	5.593578848	6.616228484	6.212841175	6.91950848	6.973939277	7.384272955	6.789243113	6.58329527	6.817535825	6.663024636	7.657414353	6.436941334	7.033866058	6.827103777
(R)-1-Aminopropan-2-ol	5.084847612	5.575962505	5.724256873	5.293873932	6.506885849	5.908373131	5.242611882	5.468825631	5.925987414	5.85803326	5.244377545	4.656169699	5.812020614	6.716193678	6.691514709	5.059502329	6.198491094	5.74741497	5.335715852	6.7539287	6.074130055	4.987456385	6.793219953	5.396694719	5.834948519	6.851975395	6.089980452	6.414633408	6.133010872	6.188618845
(5-hydroxyindol-3-yl)acetic acid	14.36656283	14.59156548	14.49173276	13.98851409	13.5897682	13.99299255	13.58600801	13.328102	13.82127562	13.06622483	13.79607822	13.13263892	13.55229981	13.16852744	13.44028827	13.04621745	13.37118405	13.0068999	13.62656103	13.56607574	14.0233592	13.57111526	13.69647949	13.73262116	13.71285933	13.76140867	13.52545251	13.58108096	13.64040769	13.76514958
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	m/z values	retention time
xanthine	151.03128	2.12
UTP	482.95682	3.645
ursodeoxycholic acid	431.23651	6.85
urocanate	137.03275	1.119
urea	121.21423	0.923
uracil	113.01962	0.912
UDP-alpha-D-xylose	535.02417	3.057
UDP-alpha-D-glucose	584.07776	5.116
trimethylenediamine	75.10694	4.135
tridecanoic acid	213.19589	13.46
trans-4-coumaric acid	165.05458	5.475
thymine	127.08775	8.82
thymidine	243.09727	0.708
thromboxane B3	367.21304	14.341
theophylline	178.98309	14.99
theobromine	180.80486	0.93
Theanine	175.11304	3.118
tetradecanoate	227.19695	5.367
taurine	124.0066	0.692
synephrine	167.89114	6.357
sucrose	343.09985	2.885
succinate(2-)	117.02383	5.999
suberic acid	157.08316	5.207
spermine	146.15878	0.716
spermidine	146.17197	3.383
sn-glycerol 3-phosphate	171.00775	2.212
sebacic acid	201.11253	6.023
S-carboxymethyl-L-cysteine	178.01645	6.059
sarcosine	88.04918	9.255
riboflavin	375.1301	4.27
quinolinic acid	166.01491	6.905
pyruvic acid	87.00783	1.06
pyridoxal 5'-phosphate	246.00963	4.556
protoporphyrin	563.26392	0.902
prostaglandin J2	333.20273	6.697
propionate	69.00558	8.991
porphobilinogen	210.07623	6.352
piperine	324.08679	1.647
piperidine	86.00288	0.923
phosphoenolpyruvate	168.98924	14.38
phenylacetaldehyde	119.04485	0.892
phenyl hydrogen sulfate	172.99402	14.362
pentadecanoic acid	241.21671	13.871
oxaloacetate(2-)	130.99663	14.425
orotate	195.07562	10.889
O-phospho-L-serine	186.01566	0.604
O-phosphoethanolamine	139.98969	1
omeprazole	346.12305	0.928
oleic acid	281.24789	7.683
octadecanoic acid	283.2645	12.655
N-phenylacetamide	136.06961	6.848
nonanoic acid	157.20108	0.899
nonanedioic acid	211.10141	6.124
nicotinic acid	121.99454	3.393
N-benzoylglycine	180.0714	5.428
N-acetylneuraminic acid	308.10001	2.615
N-acetyl-L-glutamic acid	188.0009	0.629
N-acetyl-D-mannosamine	222.10184	0.855
N-(2-furoyl)glycine	168.04796	0.79
N(2)-phenylacetyl-L-glutamine	303.23404	13.117
N(2)-acetyl-L-ornithine	173.09435	0.814
myo-inositol	361.13266	0.71
Mucic acid	209.02829	2.604
methylmalonate(2-)	117.00939	0.894
mesaconic acid	130.62755	6.381
melibiose	343.00729	3.137
m-cresol	107.05318	12.807
maleic acid	115.0012	3.346
L-valine	119.0884	7.82
L-tryptophan	205.23129	6.35
L-pipecolic acid	130.09372	11.402
L-norleucine	132.10892	3.271
L-lysine	147.15175	0.654
lipoic acid	205.03259	0.791
lipoamide	228.04991	4.727
linoleate	279.23035	8.465
L-histidine	153.99576	5.378
L-gulono-1,4-lactone	201.0444	1.509
L-glutamic acid	146.04573	0.721
Leucine, N-carboxy-, N-benzyl ester, L-	264.12451	0.716
L-dopa	215.11174	0.696
L-cysteine	122.03013	13.824
L-citrulline	176.22679	0.911
L-citramalic acid	147.03227	2.621
L-asparagine	131.04686	0.645
L-ascorbate	175.0265	11.796
kaempferol	287.26959	3.628
isovaleric acid	101.00727	6.785
isopyridoxal	333.10901	5.083
isomaltose	682.94836	0.605
isocitric acid	191.02193	1.1
isocitrate(3-)	173.01349	4.904
indoxyl sulfate	134.06361	8.517
hypoxanthine	135.03107	0.92
hypotaurine	108.01983	14.311
Hexanoic acid, 5-oxo-	128.9799	0.703
hexanoic acid	115.92464	0.413
hexadecanoic acid	258.17566	6.298
glyoxylic acid	72.99107	1.893
glycolate	75.00948	2.441
glycocholate	504.26797	9.383
Glycine, N-[(phenylmethoxy)carbonyl]-	208.06798	4.861
glycine	74.0241	0.64
glutathione	306.0766	0.864
glutamine	145.0616	0.656
genistein	538.5885	8.832
gamma-aminobutyric acid	861.54565	8.628
FMN	454.09677	8.985
FAD	437.08469	1.115
ethanolamine	61.98909	12.019
epiandrosterone	291.21616	0.694
Enterodiol	605.31555	8.477
dTDP-alpha-D-glucose	563.07312	3.149
D-Pyroglutamic acid	128.03412	3.204
D-Lysine	147.18654	1.058
dihydroxyacetone phosphate	168.99329	3.201
D-glucopyranose 1-phosphate	258.99551	2.623
D-Gluconic acid	195.05025	0.859
deoxycholic acid	391.28577	8.757
decanoate	171.1954	6.354
Cyclamic acid	178.05603	11.701
cortisol	363.24307	8.812
citric acid	191.01927	4.81
citrate(3-)	191.01968	4.583
Citramalic acid	147.02742	3.548
citraconic acid	129.01897	3.696
cis-aconitate(3-)	129.01973	4.382
cis,cis-Muconic acid	141.04674	8.513
cholic acid	407.29559	7.398
cholesterol	409.34024	8.386
calciol	385.62033	5.296
butane-2,3-dione	87.0455	13.886
beta-D-glucose 6-phosphate	259.0228	2.946
beta-D-Glucose 1-phosphate	519.05139	2.921
benzoic acid	121.02245	0.696
benzaldehyde	107.0497	11.181
ATP	505.98712	8.628
arachidonic acid	303.22937	11.523
anthranilate	120.03519	3.369
alpha-D-glucose 1,6-bisphosphate	341.00281	3.796
alpha-D-galactose 1-phosphate	259.03207	2.621
all-cis-docosa-4,7,10,13,16,19-hexaenoic acid	327.22461	8.753
all-cis-5,8,11,14,17-icosapentaenoic acid	306.25247	13.428
allantoate	175.04762	3.143
adenosine	266.08731	2.756
acrylate	71.01392	1.975
Acetyl-L-leucine	172.10036	13.234
acetyl dihydrogen phosphate	140.05719	7.016
acetoacetic acid	103.0406	1.928
8,15-Leukotriene B4	335.22546	7.994
7alpha-hydroxycholest-4-en-3-one	383.32639	6.533
7,9-dihydro-1H-purine-2,6,8(3H)-trione	167.02667	0.939
6-phospho-D-gluconic acid	294.05872	14.34
5-methoxyindole-3-acetic acid	204.05244	3.48
5-Hydroxymethylcytidine	272.08603	7.35
5-aminolevulinic acid	114.05408	1.76
5,6-dihydrouracil	115.13024	5.285
4-nitrophenol	138.02003	5.82
4-methylcatechol	123.04806	0.712
4-methyl-2-oxopentanoate	130.56944	3.357
4-hydroxymandelic acid	167.1124	6.368
4-hydroxybenzaldehyde	123.04214	3.966
4-acetamidobutanoate	168.06235	6.361
3-Nitropropionic acid	157.98737	0.634
3-Methoxyanthranilate	166.05431	7.135
3-hydroxypropionate	88.98912	0.906
3-hydroxyphenylacetic acid	151.04173	4.126
3-aminoisobutyric acid	102.05459	0.605
3alpha-hydroxy-5beta-androstan-17-one	273.1011	1.058
3',5'-cyclic AMP	330.06964	5.644
3-(4-hydroxyphenyl)lactate	183.07069	13.001
2-oxoglutarate(2-)	145.01396	1.273
2-oxobutanoate	125.01164	0.69
2-Hydroxyethanesulfonic acid	124.99538	4.754
2'-deoxyguanosine	267.87357	14.867
2-deoxy-D-ribose 5-phosphate	213.15298	8.647
2-Butynedioic acid	112.98486	0.563
2-amino-2-deoxy-D-glucopyranose	359.15701	0.913
20-hydroxy-leukotriene B4	351.21799	7.625
2,6-Dihydroxypyridine	112.04118	3.13
1H-imidazole	69.06448	0.655
17beta-hydroxy-5alpha-androstan-3-one	273.2009	6.304
12-hydroxylauric acid	215.1656	9.486
11-epi-prostaglandin F2alpha	353.23346	7.053
1,7-dimethylxanthine	181.21915	0.904
1,3,7-Trimethyluric acid	209.07169	0.838
(S)-malate(2-)	133.01315	1.972
(S)-lactate	89.02286	11.409
(S)-dihydroorotic acid	337.03052	0.922
(S)-(+)-allantoin	156.87108	5.467
(R)-pantothenic acid	218.10478	3.367
(R)-adrenaline	182.08582	6.6
(R)-1-Aminopropan-2-ol	76.09068	0.669
(5-hydroxyindol-3-yl)acetic acid	214.04718	0.695
METABOLITES_END
#END