#METABOLOMICS WORKBENCH nemkovt_20161205_123542 DATATRACK_ID:787 STUDY_ID:ST000510 ANALYSIS_ID:AN000782 PROJECT_ID:PR000382
VERSION             	1
CREATED_ON             	December 6, 2016, 7:37 am
#PROJECT
PR:PROJECT_TITLE                 	Metabolic changes to maternal mouse liver tissue during and post-pregnancy.
PR:PROJECT_SUMMARY               	Assessing metabolic changes to maternal rat liver tissue during and
PR:PROJECT_SUMMARY               	post-pregnancy. Liver tissue was harvested post-mortem from rats or mice without
PR:PROJECT_SUMMARY               	pregnancy (Nulliparous - NP), time course during pregnancy in days (P2-4,
PR:PROJECT_SUMMARY               	P11-13m P18-20), lactation day 10 (LD10), in during involution of the liver (I2,
PR:PROJECT_SUMMARY               	I4, I6, I8, I10) and 4-weeks regression after preganancy (R4).
PR:INSTITUTE                     	University of Colorado, Denver
PR:LAST_NAME                     	Nemkov
PR:FIRST_NAME                    	Travis
PR:ADDRESS                       	12801 E 17th Avenue Mail stop 8101
PR:EMAIL                         	travis.nemkov@ucdenver.edu
PR:PHONE                         	3037245798
#STUDY
ST:STUDY_TITLE                   	Assessing metabolic changes to maternal rat liver tissue during and
ST:STUDY_TITLE                   	post-pregnancy (part II)
ST:STUDY_SUMMARY                 	Assessing metabolic changes to maternal rat liver tissue during and
ST:STUDY_SUMMARY                 	post-pregnancy. Liver tissue was harvested post-mortem from rats or mice without
ST:STUDY_SUMMARY                 	pregnancy (Nulliparous - NP), time course during pregnancy in days (P2-4,
ST:STUDY_SUMMARY                 	P11-13m P18-20), lactation day 10 (LD10), in during involution of the liver (I2,
ST:STUDY_SUMMARY                 	I4, I6, I8, I10) and 4-weeks regression after preganancy (R4).
ST:INSTITUTE                     	University of Colorado Denver
ST:LAST_NAME                     	Nemkov
ST:FIRST_NAME                    	Travis
ST:ADDRESS                       	12801 E 17th Avenue Mail Stop 8101
ST:EMAIL                         	travis.nemkov@ucdenver.edu
ST:PHONE                         	3037245798
#SUBJECT
SU:SUBJECT_TYPE                  	Animal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	NP_220	time_point:NP	
SUBJECT_SAMPLE_FACTORS           	-	NP_221	time_point:NP	
SUBJECT_SAMPLE_FACTORS           	-	NP_222	time_point:NP	
SUBJECT_SAMPLE_FACTORS           	-	NP_225	time_point:NP	
SUBJECT_SAMPLE_FACTORS           	-	NP_226	time_point:NP	
SUBJECT_SAMPLE_FACTORS           	-	NP_227	time_point:NP	
SUBJECT_SAMPLE_FACTORS           	-	LD10_200	time_point:LD10	
SUBJECT_SAMPLE_FACTORS           	-	LD10_204	time_point:LD10	
SUBJECT_SAMPLE_FACTORS           	-	LD10_213	time_point:LD10	
SUBJECT_SAMPLE_FACTORS           	-	LD10_236	time_point:LD10	
SUBJECT_SAMPLE_FACTORS           	-	LD10_237	time_point:LD10	
SUBJECT_SAMPLE_FACTORS           	-	LD10_240	time_point:LD10	
SUBJECT_SAMPLE_FACTORS           	-	I2_17	time_point:I2	
SUBJECT_SAMPLE_FACTORS           	-	I2_31	time_point:I2	
SUBJECT_SAMPLE_FACTORS           	-	I2_34	time_point:I2	
SUBJECT_SAMPLE_FACTORS           	-	I2_39	time_point:I2	
SUBJECT_SAMPLE_FACTORS           	-	I2_224	time_point:I2	
SUBJECT_SAMPLE_FACTORS           	-	I2_229	time_point:I2	
SUBJECT_SAMPLE_FACTORS           	-	I4_13	time_point:I4	
SUBJECT_SAMPLE_FACTORS           	-	I4_15	time_point:I4	
SUBJECT_SAMPLE_FACTORS           	-	I4_18	time_point:I4	
SUBJECT_SAMPLE_FACTORS           	-	I4_202	time_point:I4	
SUBJECT_SAMPLE_FACTORS           	-	I4_211	time_point:I4	
SUBJECT_SAMPLE_FACTORS           	-	I4_215	time_point:I4	
SUBJECT_SAMPLE_FACTORS           	-	I6_201	time_point:I6	
SUBJECT_SAMPLE_FACTORS           	-	I6_209	time_point:I6	
SUBJECT_SAMPLE_FACTORS           	-	I6_216	time_point:I6	
SUBJECT_SAMPLE_FACTORS           	-	I6_218	time_point:I6	
SUBJECT_SAMPLE_FACTORS           	-	I6_230	time_point:I6	
SUBJECT_SAMPLE_FACTORS           	-	I6_232	time_point:I6	
SUBJECT_SAMPLE_FACTORS           	-	I8_14	time_point:I8	
SUBJECT_SAMPLE_FACTORS           	-	I8_98b	time_point:I8	
SUBJECT_SAMPLE_FACTORS           	-	I8_99b	time_point:I8	
SUBJECT_SAMPLE_FACTORS           	-	I8_101b	time_point:I8	
SUBJECT_SAMPLE_FACTORS           	-	R4_203	time_point:R4	
SUBJECT_SAMPLE_FACTORS           	-	R4_214	time_point:R4	
SUBJECT_SAMPLE_FACTORS           	-	R4_232	time_point:R4	
SUBJECT_SAMPLE_FACTORS           	-	R4_239	time_point:R4	
SUBJECT_SAMPLE_FACTORS           	-	R4_243	time_point:R4	
#COLLECTION
CO:COLLECTION_SUMMARY            	tissue was harvested, flash frozen in LiN2, milled with LiN2, and weighed on dry
CO:COLLECTION_SUMMARY            	ice for metabolomics analysis
#TREATMENT
TR:TREATMENT_SUMMARY             	Tissues were harvested at the appropriate time point during or post-pregnancy
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Frozen and milled liver tissue was suspended to 10 mg/ml in an extraction
SP:SAMPLEPREP_SUMMARY            	solution containing methanol/acetonitrile/water at a ratio of 5:3:2 (v/v/v).
SP:SAMPLEPREP_SUMMARY            	Suspensions were vortexed at 4C for 30 minutes and centrifuged at 10,000 g for
SP:SAMPLEPREP_SUMMARY            	10 minutes, 4C. Supernatants were isolated and analyzed by LC-MS.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Thermo Vanquish
CH:COLUMN_NAME                   	Kinetex C18-XB
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	arbitrary units
MS_METABOLITE_DATA_START
Samples	NP_221	NP_222	NP_225	NP_226	NP_227	LD10_200	LD10_204	LD10_213	LD10_236	LD10_237	LD10_240	I2_17	I2_31	I2_34	I2_39	I2_224	I2_229	I4_13	I4_15	I4_18	I4_202	I4_211	I4_215	I6_201	I6_209	I6_216	I6_218	I6_230	I6_232	I8_14	I8_98b	I8_99b	I8_101b	R4_203	R4_214	R4_232	R4_239	R4_243
Factors	time_point:NP	time_point:NP	time_point:NP	time_point:NP	time_point:NP	time_point:LD10	time_point:LD10	time_point:LD10	time_point:LD10	time_point:LD10	time_point:LD10	time_point:I2	time_point:I2	time_point:I2	time_point:I2	time_point:I2	time_point:I2	time_point:I4	time_point:I4	time_point:I4	time_point:I4	time_point:I4	time_point:I4	time_point:I6	time_point:I6	time_point:I6	time_point:I6	time_point:I6	time_point:I6	time_point:I8	time_point:I8	time_point:I8	time_point:I8	time_point:R4	time_point:R4	time_point:R4	time_point:R4	time_point:R4
alanine	192269700	329614200	28498640	262863600	139441500	219695200	368126600	397520000	181024500	508003700	280041000	299866200	306956400	155035800	154503100	192499300	241924600	156885200	138116500	173218200	194552500	342858800	276248500	268542100	239059600	194153700	71734370	171183600	252095400	290958200	280570500	270103200	369249400	329847600	250654900	156731000	331383600	205942700
arginine	123294	345592.2	113821	274917.9	278073	415987.1	333504.7	220204.6	448010.3	317578.8	317578.8	441381.9	452797.9	276599.9	336087.2	279867.7	279867.7	456106.2	381641.3	227724.3	398507.5	451555	571551.1	359366.4	380681	605346.8	327158.4	563165.8	674360.3	526600.2	426538.9	671535.9	657959.5	607219.8	389728.2	396774.7	530036.2	542394.8
asparagine	3684972	5706090	1118090	5646890	5450888	6631218	6802752	3948858	8473365	8427694	8427694	9767135	5049098	5798412	7579064	8186504	8186504	6008226	6261342	5963494	7918274	9996715	9821081	7765590	7460806	6640876	2599956	6310678	11444210	9267709	8306876	8647008	11256540	7934252	8176024	4947156	7999062	6856202
aspartate	6341818	8237234	1956653	6803386	3523961	6731238	6396970	3350128	5141134	3678643	3678643	3073238	5764210	2911641	2731938	3556051	3556051	5665692	4667694	6474396	6542990	9811545	5807680	11614240	11341010	9399587	4533606	6590196	9567301	8393325	5215400	5083374	9204227	7706170	6290706	6368344	9630165	6824614
cysteine	4415159	5658598	988847	4129276	4923824	6031854	5156326	4751714	5896094	3637921	3637921	5128464	3872649	1875101	2897195	3222100	3222100	4486134	2831442	5879126	3087649	4346227	6487126	5553348	5463366	5406930	1965629	4142665	5187666	4413034	5848594	5663504	7136590	5235524	4093576	2992859	5802164	4171902
glutamate	68432340	82279640	20874790	60166780	41189970	69653270	62773720	46394040	70611610	62131950	62131950	60411570	43887820	40892390	53170290	51659570	51659570	63186470	51406490	67899850	64001470	98049450	94825260	95570630	84317860	97691500	38840830	62561700	77542180	86855420	64393980	68641760	86589020	78059190	66650920	55194550	78912660	67703770
glutamine	171710900	177679000	44136620	163069300	101217900	165839600	168073300	141577600	198420500	209739300	209739300	190180200	81948840	130022900	155358800	207002600	207002600	205425100	172141200	298864300	277913700	320904600	360691800	281355400	182371900	185338300	85606760	161189000	212408500	231820600	280217200	152527300	386587400	162561600	172125300	147944100	245013600	199815400
glycine	24698700	31777290	8819895	30652110	22240750	27806700	29533150	22695110	40124880	29325920	29325920	26269950	16771810	17690670	21616140	24870300	24870300	21513790	21445320	25719200	32439330	37954710	39806880	30468680	33450680	25981650	13252780	24426710	34670450	31684310	35346520	29271530	44915960	27366520	27321710	19750920	31503210	26232610
histidine	21532320	23783580	8754348	17618540	24206390	27614430	28791320	21479030	33021060	21889230	21889230	25554640	16730530	18397000	17621260	23913900	23913900	17162980	16660330	21094380	18341180	26525990	22376810	23009430	22811720	17211260	13296940	22934160	23465470	27723390	26469140	24324220	29192910	22278660	22523020	13908410	17582110	18452460
leucine/isoleucine	142663800	208824600	22498970	176425500	178174000	266538100	265424300	148788500	387572700	206091300	206091300	245085300	121571400	120425500	164273600	216334900	216334900	141781200	140819300	177065000	194586700	268565500	293836500	207266000	206532500	175582700	55680360	164042400	219794500	232075700	246622500	235073500	358777100	240202200	188952000	107174700	199321900	159242700
lysine	15261970	16143420	4072796	10674210	12650550	14818070	16779980	9952709	20758170	22156860	22156860	25527540	34139390	22451660	23545720	31530620	31530620	17673100	14459780	14606520	16382150	18890300	18268450	12758540	11133800	10036930	5920344	13242030	14325800	16261070	15436730	12577450	18369880	13879490	13729820	10405210	10446640	11980740
methionine	17042670	22319020	2434257	20561800	24866220	38265640	37247020	24741150	73138940	31665690	31665690	37265510	12407360	18164490	25367460	27271720	27271720	18544580	20348220	17354020	27997350	39880000	41813680	25289930	23857680	20661780	7114646	22151940	33818990	35082890	36760940	37905870	53249630	32180030	27143270	13736660	25692190	21392840
phenylalanine	25795920	34037460	4491958	34103160	31153240	38728700	41065180	26628630	49035190	35932830	35932830	41295170	23072910	26462240	32037700	31500140	31500140	28679090	25171620	38932990	33300110	46102770	50399260	31660980	37589750	29960670	11788320	28333970	45870410	41502540	47963120	46348630	57645740	38659300	34938960	22632110	37063080	28569550
proline	63661170	94032540	7562946	72716710	84005180	147102300	151833300	73892650	229270800	90876490	90876490	130030500	50187200	55619140	66648890	76422760	76422760	52647000	45299220	64409180	72305520	113332600	101062300	75699500	95914560	57498740	19632470	53785160	91230200	92971870	82336460	87900390	128111400	112342200	85044920	45801620	65124620	57129970
serine	6995854	8224234	1701519	8456049	9923185	9441321	11901940	8481470	12232430	10016000	10016000	11193480	8260610	7154992	8587253	11309830	11309830	7504872	8593433	7207366	10470130	12898510	12754000	10134170	25085090	8164330	4748664	8410531	16118600	12887830	14779100	12205700	15285060	9524317	9728789	6442240	10136120	8455751
threonine	16970590	21029620	2734461	18993890	15925490	20783730	21631960	13155960	24470770	23506680	23506680	25136890	16184680	15930670	20118780	25053650	25053650	14741660	16526250	18005800	17136910	28452950	27536360	20291180	25738480	14828560	6600618	15116810	28897970	25505120	25672590	22917070	29247150	19074090	19010570	12065000	20615470	16052380
tryptophan	10849040	7174380	8804124	7803178	11212040	5555476	14907510	11028120	8982276	10601880	10601880	9126165	6170334	9669331	8326206	9376075	9376075	9020423	8440745	4052749	13364410	8968894	12305690	9165262	9358381	8534609	9840895	9030982	11371430	7851594	17103730	9873807	11077500	8446416	7509150	4022213	7241610	11193880
tyrosine	32229070	42105920	5245728	38594700	44601570	51738500	69371420	27940550	81641820	48925730	48925730	60869280	23775110	27081370	37969220	44400530	44400530	32574780	36315740	34724700	41161680	54866110	65944110	44801080	49207950	39565020	15090470	39554440	49099980	51510480	51346260	48411340	72939590	51141240	40187480	28363620	40700850	34542260
valine	655800600	883047400	136720100	987753700	1474806000	1790702000	2199558000	1017359000	0	659264300	659264300	595995100	527026900	430605300	578842200	595442600	595442600	301030900	255065300	492431000	424280900	616670000	518258300	709266400	587936700	459872100	218491900	627543200	769525500	1184785000	914394100	886502400	1379371000	900921700	990673300	353742100	824444900	544856300
cystine	15338.3	15293.13	11391.62	15201.08	18670.15	20757.56	41369.6	23056.76	33664.06	12614.17	12614.17	25043.52	34650.45	5229.537	11874.84	4712.639	4712.639	17427.96	27809.52	75539.63	8344.723	17983.85	29062.6	15541.61	99580.09	15688.84	11365.61	11799.66	44531.1	35769.47	53483.8	26918.24	14056.12	13173.88	16401.02	44451	14041.63	29201.98
kynurenine	281557.5	407527.2	57908.79	99792.15	49412.57	57820.8	5558.826	278783.3	28224.22	4860.52	4860.52	185581.2	13887.92	7513.17	35000.74	18170.87	18170.87	17641.36	0	256672.8	5005.662	40725.33	79254.94	8126.332	391914	4875.644	64927.17	31261.66	7073.027	4996.544	87704.44	0	46531.42	6212.989	548404	23689.51	3455.842	30427.54
Hypoxanthine	120238900	86924140	19017850	117333100	85750950	118510700	120272500	77214980	206579300	213338900	213338900	210146700	69469680	141361500	156811700	212457200	212457200	127121200	151926700	48281400	216927700	231559200	188853400	166149900	94087770	91903390	38573200	108570100	152593100	146486100	204676400	161744300	225804500	136726600	135617300	88312350	129559600	119557700
Xanthine	7810504	5505446	3216790	7275752	6217756	8087820	7030468	5766254	8226754	8868291	8868291	8486722	5736270	8052410	8621929	8515156	8515156	6458834	9179875	5996200	8785719	7149018	8587575	8473491	7363684	6687678	5130925	7526332	8934767	6597770	8008478	7647876	8214674	6109256	6856302	5971002	7209406	7231198
Guanine	787331.9	759627.8	192828.7	720973.8	694251.9	670522.4	689151.7	696212.1	1013047	1529350	1529350	1299263	402159.9	944892.1	882703	1084357	1084357	892614.4	1065105	422177.3	1513354	1665330	1062720	1093291	738825.9	616830.6	379231.6	542816.5	706436.8	539112.6	1055128	636130.8	888005.8	641709.2	498384	456627.5	646036.2	615754.7
Allantoate	341814.1	374417	43736.72	350889	438484.2	835311.3	531221.6	370029.2	653429.4	503138.5	503138.5	720290.5	435865.2	479562	508813.8	494706.5	494706.5	377285.2	325572.9	355318.7	272778.8	456764.5	448912.7	465126.9	701481.3	350070.6	135330.2	348408.2	474460.3	624041.4	368726.8	485767.6	462448.1	485514.2	384325.6	278022.5	287524.3	352926.4
(S)(+)-Allantoin	2010424	1491386	543735.9	1936346	2340149	2226424	2643214	2223891	2638039	2266242	2266242	1863144	1523638	1806344	1884923	1648388	1648388	1721781	1965273	895634.2	2267211	2871026	1908694	1654444	2054487	1734697	1056355	1647682	2409420	1985933	2091067	1725923	2229568	1410892	1660855	2276789	1586966	1386774
5-Hydroxyisourate	3273017	4960246	198463.4	5354856	2397512	5707318	6690666	2371319	10331830	6030818	6030818	4678144	1540322	1960450	3040505	4482866	4482866	2912078	2341873	4903072	5385960	9195451	8849497	6882296	4672092	4207954	752560.3	3132881	6307784	7108522	7224658	5009518	13229480	5512238	4476026	2100978	6823470	3901749
5--Phosphoribosyl-N-formylglycinamide	2399.64	5961.922	0	4285.276	23650.29	50580.6	68821.3	5770.332	92460.59	20509	20509	0	16383.41	6273.399	5335.137	13668.32	13668.32	0	0	0	4461.826	7434.199	5728.072	2947.024	4302.436	0	0	0	26950.83	0	0	7546.862	0	25582.18	20196.14	0	2979.938	0
UMP	2668162	3580148	430125.2	4153583	2680998	2913769	3262384	2023979	3568035	3798359	3798359	2226910	3911069	2243915	2559664	3088367	3088367	2043942	1664099	2964002	3028355	2806223	3552350	2352360	2270634	2501872	759467.8	2039587	3066193	3803641	3140127	2828945	4624106	3910808	3381626	1887382	3471277	2691833
Cytidine	234286.9	196282.7	16223.82	357851.4	165020.1	510250.2	237341.9	248125.7	377574.4	234866.4	234866.4	178947.7	143520.2	195307	188651	236304.4	236304.4	134453.8	140792.3	192826.5	226003.3	303365.4	243849.8	207394.2	354592.6	164042.1	34067.37	104890.9	228579	162632.9	283730.3	210980.4	237199.3	133297.9	183497.1	70874.35	133537.7	98731.78
2--3--Cyclic CMP	75367.54	44777.91	10199.59	74711.55	41037.31	61415.57	33459.71	8602.435	72449.13	62342.79	62342.79	54892.39	79793.46	64455.33	51353.12	54358.77	54358.77	82799.82	57641.8	50528.61	100081.9	102929.2	42308.55	26761.25	50945.62	62404.69	21764.88	42002.48	88935.12	78545.35	39972.28	57210.8	87051.09	47438.47	67124.34	77372.13	65814.45	27375.78
5-6-Dihydrothymine	1095493	1467781	569137.1	1353267	2752847	4324294	3485244	2614937	5412712	3966035	3966035	1817774	1764389	1685270	1823367	2365105	2365105	1236364	1302383	1795870	1695234	1746873	1647570	1347594	1388151	1282587	708645.5	1202809	1697811	1743572	1439867	1542123	2339744	1549641	1818752	1130077	2064520	1275075
Thymine	263331	462643.1	89423.12	289791.4	575244.3	683631.6	766784.2	327589.2	1107795	360134.8	360134.8	348896.1	211582.9	165611	198798.2	216682	216682	113406.8	102018.1	183734.6	127666.2	290314.4	168086.4	257184.4	419250.6	184064.5	103682.4	167943.4	241968.5	329036.1	217047.1	253548.9	331832.8	498652.7	406650.2	148012.3	237664.3	180790.1
Thymidine	0	0	0	168138.3	0	56247.87	8989.486	0	0	0	0	469012.8	0	0	0	0	0	0	0	507214.6	0	0	0	120187.1	118026.7	47361.55	59310.04	46370.45	0	181653.4	0	0	0	0	0	0	0	237599.7
Pyridoxal	131752.7	58770.45	55121.95	70796.84	100907.5	43478.38	24430.26	95539.77	78934.5	107874.1	107874.1	63437.89	20535.08	83985.79	101927	67333.23	67333.23	100550.3	78911.18	94611.03	93870.38	164524.2	139882.3	138222.8	184196.6	97952.75	61655.78	61192.02	149840.5	88801.9	266720	236586.8	101885.5	136921.8	136629.2	105623.6	184674.8	90810.48
Nicotinamide	299021600	372366700	54597660	409048700	249911200	337282900	373049900	231021000	597954900	436740300	436740300	376938000	171042400	229022400	300531200	314024800	314024800	237077500	261576400	89114870	413201500	486537400	520588400	448937200	371718900	300921400	112037400	303612100	447555200	451655600	452396800	399243400	680273700	533845900	393353500	235107300	439828900	347411600
Adenine	3531049	4181914	737216.1	3047610	2238957	2968698	5181366	1826890	4738356	5324926	5324926	4916218	2508080	2395868	3452119	3930591	3930591	2959240	2980437	4264090	3490985	5106210	4907158	3298432	14965510	2240402	1049315	2229584	3443017	2886376	3544797	4971428	4492589	3498686	3679595	2148753	3521555	2336837
Adenosine	43596550	45556500	3455426	23577340	32420620	20146970	26996900	29758620	38007140	49676370	49676370	20301050	18280300	14403600	16361590	22593280	22593280	13708640	16937150	36291300	23653810	28606700	30944750	26836700	181335700	15765310	9682203	11564580	20531650	20645930	67273340	39135390	31930520	21337930	28851380	10652280	19906030	15814830
Guanosine	1159358	1176033	277108.4	1341550	1062915	1210994	1055143	1211278	1323860	2461620	2461620	2410084	893350.2	1400072	1739732	2146256	2146256	1311142	1795373	552905.8	2321009	2480816	1794799	1730676	1307484	978768.7	616096.8	892688.5	1024017	1115217	1810420	1242526	1468686	1225129	1189414	795638.2	1125938	1048049
Inosine	20277090	10833160	3115184	13869790	10927240	16131910	14684810	11985510	24363440	28282200	28282200	28083620	9056309	19431640	19684670	29523440	29523440	18883140	23786070	6457586	27951690	26575180	23995170	20432090	13222390	12629050	6137476	14402870	17015960	16294950	25049100	19096070	24861480	15156270	15942420	11126100	18937070	17347390
Uracil	3744646	3574271	1983122	2852321	3183227	3424414	3295939	3343244	3756922	5054772	5054772	4409490	3382024	4059020	4575479	4228197	4228197	3526987	4651083	4457168	4027658	4315742	4478509	3657490	3187191	2598524	2808637	3269043	3243837	2003444	3441204	2789186	2983165	2505946	2938649	2507134	2544750	2904735
NAD+	830687.5	4135532	198241.7	1845606	906929.4	1170189	1512511	486679.7	1238043	1371260	1371260	723445.7	2164162	648987.5	725558.5	889348	889348	1052924	959152.5	9824513	1106631	1080963	1115914	1240709	1895347	1174572	440573.8	684967.2	887073.6	1178355	959924.1	616800.7	1407978	1990442	610668.8	1084005	1227371	1016204
Orthophosphate	48786910	61588700	7980062	58935160	48831500	74803420	79839050	31854910	136135500	82980890	82980890	78120010	40065480	54874180	66815840	52594880	52594880	44700150	44433480	44021850	89662230	103002600	86337640	68877930	59055620	31604620	16543940	33110730	66705280	58354830	75717960	48545660	109726900	72144580	46587270	35810310	66935680	44066580
Glutathione	500155000	804333500	151952700	799840800	627818200	835012900	820122200	507218000	1032085000	751805400	751805400	693767400	660589900	465513200	514418500	594412700	594412700	453347700	536653800	698559600	594254400	778250000	839819300	901640200	689654300	825163000	356577100	683619300	751849500	856824000	719378700	739707700	1084135000	1025212000	591593000	528389700	822557500	691493100
Glutathione disulfide	595071.2	376166.7	28637.44	421286.8	281384.5	439417	342745.5	220444.3	540087.4	681990.8	681990.8	442180.2	167348.5	315543.5	367629.5	460786.5	460786.5	391531.3	319370.2	409498	475537.3	599286.8	685204.2	474520.6	718764.2	357626.7	73382.02	259258.9	481227.6	686548	766397.8	597055.2	697078.4	629499.6	931841.8	216972.4	338416.7	310796.1
5-Oxoproline	122534700	134665100	33815160	120748600	77233290	126539400	123107700	102302000	141474500	147561900	147561900	139473200	60752080	94090560	111033600	145632400	145632400	144096500	126085700	208870100	200112800	221846000	256329000	205900600	137670900	137462900	64859750	119860300	150347200	159358800	192115200	113330500	264504600	120279500	123968200	106142600	174940800	142656900
S-Glutathionyl-L-cysteine	330519.9	283590.5	43280.27	312309.8	340413	487215.8	483263.2	286844.5	407454.2	179087.4	179087.4	207100.9	157197.3	145085	79606.28	195756.2	195756.2	672915.7	354435	739173.5	362768.5	289151.8	388947	358081.7	693366.8	321623	77771.43	189645	400166.3	364961.5	362304.3	280065.5	363628.9	457878.2	299200	202396.7	135203.8	240021.6
Ascorbate	556060.9	605480.6	345147.2	960684.5	658816.3	686638	684905.5	607769.9	692868.3	803351.9	803351.9	690144.8	847928	427925.3	445964.3	955255.2	955255.2	680170.2	658335.8	1005090	1054244	766399.8	731239.2	622693.2	483236.1	476540.6	566465.6	740989.1	497494.3	563990.8	660112.4	654086.6	899867.7	671408.8	503829.6	501863.2	572369.3	816775.8
gamma-L-Glutamyl-L-cysteine	1027153	1488812	232914.6	1186109	1000422	2010316	1831728	855159.7	1717611	1727197	1727197	1302745	944643	697042.8	1297981	1315462	1315462	1201043	984924.5	1614465	1080477	1699048	1760565	1413800	1212147	1644992	588667.9	1365441	1560098	1495345	1527644	1485951	2044877	1892041	1286596	890622.1	1522603	1167832
gamma-Glutamyl-Se-methylselenocysteine	347751.7	471311.5	114138.4	501574.7	448124.8	403757.5	549087.1	181507.4	805029.6	945423.1	945423.1	479706.4	676522.6	561419.2	635004.4	675274.3	675274.3	631570.2	905466.6	897592.2	720208	775786.2	656559.5	573809.2	460272.9	377731.7	239601.1	358319	828493.8	718947.5	518797.8	366807.5	1019751	532993.6	220525.6	511565.4	605121.5	547195.6
gamma-L-Glutamyl-D-alanine	99789.7	202573.2	35565.83	230831.7	287600.8	311115.4	275497.4	161654.4	419515.3	333395.2	333395.2	401808.3	170885.9	166770.3	309672.8	216707.2	216707.2	264881.6	204751.2	102103.3	351650.3	434927.2	525099	310164.7	406582.2	310278.6	138302.6	304753.3	579916.7	461403.8	543850	529127.8	601190.7	439609.8	402143.8	229071.9	432338	302388.1
gamma-Glutamyl-gamma-aminobutyrate	386534.4	745193.3	142008.8	1033565	797520.2	1362826	1390550	891397.7	1816094	675110.9	675110.9	588063.4	454464	435236.7	575829.1	476431.9	476431.9	620845.1	544269.9	702923.8	729127.8	1110172	1144204	934038.3	976472.8	916462.2	403709	726988.5	1185765	1044092	782909.2	1093719	1264144	962510	598414.4	551524.2	956356.3	689066.8
(5-L-Glutamyl)-L-glutamine	117868	153175.9	12879.17	201672.4	196506.9	260794.7	259801.4	104394	345626.8	183119.3	183119.3	241628.9	86916.18	102123.6	154102.6	132738	132738	96055.12	98769.45	91417.84	160160.8	202409.5	248970.5	186249.3	217765.3	166801.7	63396.53	146039.4	265697.5	294422.3	328174.3	253052.1	331170.7	200261.4	244520.2	115340.6	253308.3	157842.7
L-Homocysteine	27573.06	136627.1	2667.354	90312.15	51351.39	79999.35	152303.7	67485.76	399505.3	169682.1	169682.1	117512.8	163707.1	34923.47	68681	72504.67	72504.67	44981.38	41903.64	109871	57170.22	67417.27	167129	0	62573.95	75212.57	0	57716.03	19080.02	138477.8	34074.79	83526.69	122568.4	48980.05	171521.7	37769.05	125199.2	39035.1
Cystathionine	4961884	8720419	290195.8	5202540	5267140	8145494	11172620	2848431	10672130	4731772	4731772	7087238	4370700	3479988	3657549	4617190	4617190	1709261	1555929	2262664	2261093	4450768	3600385	4158887	3182085	2311132	765197.2	3218349	4721632	5905272	3842782	4225614	4637246	6511330	4713236	2862389	2772944	2987348
N-N-Dimethylglycine	12876060	20065360	1650448	15608210	19953950	29354240	24573750	15139440	44478700	21054820	21054820	16193060	15129960	12760070	16147120	15539820	15539820	8672782	6338552	12566400	9298841	17009430	13074690	14198290	9696761	9103167	3151719	8833725	11355760	12397830	10546860	12475190	15236450	19271860	18441560	7736382	13831640	8347768
S-Adenosyl-L-homocysteine	9196860	12689110	924891.5	11396190	9648649	12726420	14709240	7276418	21477460	17235710	17235710	12771780	11065050	9325486	10966910	10398790	10398790	7007610	6263286	11792160	7996078	13759700	10322680	9778064	7826670	7422450	2551988	7700868	8570875	10357610	9811613	9051863	12089290	14003250	12327600	7264782	10553490	6669704
S-Adenosyl-L-methionine	334713	438955.4	126265.2	868083.2	413255.5	524103.5	590247.8	374724.6	606029.7	354881.1	354881.1	405155.1	492657.7	389702.1	404936.3	394884	394884	367642.8	522581.2	554154.8	507248.4	288097.5	637902.8	451164.5	686982.2	565614.4	193975.4	507140.1	558715.2	830950.3	847831	704700.2	864278.1	619436.9	394264.8	349189.1	666256.6	966066.2
5-10-Methenyltetrahydrofolate	466020	747692.5	67317.45	667726.3	476911.3	528075.8	565374.2	526313.8	1072005	736156.5	736156.5	621684.2	573308.6	470680.9	572159.8	477543.9	477543.9	352335	348332.3	1028828	487895.7	483224	532728.8	654833.6	392525.2	332734.3	165111.3	423960.4	380961	482706.8	663724.8	434336	1061696	653918.2	539969.2	402714	876634.5	488442
Ornithine	3281267	3538861	907069.3	3131235	4227710	6196946	6396074	3656130	5650766	4158533	4158533	5935886	5063756	4356982	3644031	4826280	4826280	3085891	2782733	2713662	2567553	4256236	3977409	3811253	4452478	3119244	1658606	3727689	4348026	4995740	4324304	4040953	4147127	3454720	3597428	2534095	2476550	3542312
L-Citrulline	3648224	5474202	619162.4	4431396	4126348	5896502	4366684	2747698	9554656	6051872	6051872	9311375	6304486	4334146	5627696	5001920	5001920	3144212	3517437	6032570	3265235	5061348	5004010	3969495	6130794	2688716	1479242	3453336	5876430	5774122	4441756	4342912	5105218	6430694	4824212	3119237	4722214	3176781
N-(L-Arginino)succinate	197500.3	475910.5	57212.31	378391.9	210076.1	340600	323063.8	199193.2	432123.6	209328.1	209328.1	264503.8	356554.3	197786.3	158165.1	162854.2	162854.2	169232.3	99953.21	484535.4	138101.9	232418.8	304158.6	237447.4	273227.8	236277.7	126858.8	182233.1	234798.9	290411.9	161929.1	174061.1	286680.4	327423	339167.8	186584.6	298551.4	199907.6
Putrescine	105897.9	122431.3	53168.89	124423.3	67752.21	86902.31	79914.3	67853.49	142984	211589.1	211589.1	277521.1	303602	307626.6	181500	313712.4	313712.4	85693.8	101329.6	138438	70554.02	123015.4	158596.8	167988.6	95102.51	97860.31	65755.88	140963.5	105968.9	180558.6	144416.7	126852.9	162787.3	141172.7	102391.6	86140.8	200860.2	152751.6
Spermidine	1039965	1841506	299184.7	1534503	657287.1	1504908	2359770	406055.4	4325226	3433750	3433750	4239400	2957889	3121917	2296604	2656136	2656136	960917.4	797497.7	1635253	1389671	2190544	2902913	1755080	832322	1202486	566034.6	839791	1234179	2358969	2413617	1713979	4146289	2443530	1324944	551178.6	3063355	2001159
Spermine	35545.64	96991.02	6056.735	117245.5	32570.84	112617.9	357340.7	18194.13	396136	224885.7	224885.7	242657.3	94811.04	100965.6	68721.87	130658.5	130658.5	29516.16	23721.2	71708.12	142992.1	151521.4	244243.1	160465.1	102537.2	97493.01	18619.99	37740.68	93507.27	177955.1	152771.6	48612.34	258132.8	177109.8	62960.74	38736.86	139972.1	152917
N-Acetylneuraminate	267083.3	296386.2	31569.81	273498.7	198488.4	318174.1	341741.6	154990.3	532293.5	798167.8	798167.8	486214.2	326010.6	357291.6	515676.9	395745	395745	381967.5	301770.5	340333.1	439255.1	441592	437096.2	293080.1	262055.6	246969.9	76055.65	228874.8	258829.2	298537.8	351649.8	295527.9	382109.3	309890	286915.2	158563.9	254351.2	174145.5
N-Glycoloyl-neuraminate	787273.2	926985.9	130456.8	1123009	667665.3	945879.5	926223.6	595520.4	1232596	1189720	1189720	949150.1	623303.7	582327.3	754998.6	804072.2	804072.2	904862.7	681765.5	795712.3	1188822	1367664	1117088	956939	971291.5	882811.2	304569.5	601000.9	1052056	1213292	1135216	1004195	1458239	1105428	908326.5	647461.5	1239819	841444
alpha-D-Glucosamine 1-phosphate	503382.2	572465.9	66168.95	644344.6	824395.3	1414864	1330252	740055.3	1989928	750617.7	750617.7	704690	614546.8	502619.8	509545.4	657189	657189	688974.8	521120.6	641475.5	987748.4	1368062	1049221	1000101	682078.6	610730	253357.8	494868.9	641977.5	718389.2	1047968	789082.7	1099193	717627.8	469150.8	309475.2	672043	370203.7
D-Glucosamine	1089926	854664.6	497208.9	1111494	823177.5	747233.4	639498.8	686155.8	617293.4	1436277	1436277	1059276	1111992	927162.9	990347.3	2003683	2003683	1542904	1376389	1209842	726347.3	1005445	1355143	1023150	662952.1	1775021	812902.8	1491710	1310546	1408878	1571168	1724547	1443622	1219526	1876107	957492.7	1245483	1509109
L-Arabinose	881311	1234034	149196.5	1149857	1407510	2166378	2143590	1415350	3826477	1739355	1739355	2292288	792325.4	951444	1407870	1490580	1490580	957579.8	1096687	1091997	1480111	2298567	2410718	1544718	1379080	1031676	398743.7	1240644	2031948	1980204	2220035	2084958	3124404	1779722	1428842	762861.4	1398565	1188243
gamma-L-Glutamylputrescine	238184	920993.9	165426.2	945819.7	897413.4	1237633	1166286	648566.3	937508.7	932352.9	932352.9	1282064	699160.6	752400.2	1041031	851346.6	851346.6	1571843	1142152	201110.2	1025735	971262	1588748	719622.2	577983	1899613	420575.9	1655646	1552737	1828403	1470818	1715726	2026243	1977798	1374627	1204352	1963896	1811636
Homocarnosine	14531.64	20471.7	1898.309	16154.6	3866.45	7043.756	9328.552	6024.669	4171.645	17206.7	17206.7	9192.039	9629.239	6649.961	13770.63	17452.73	17452.73	20803.1	18666.32	18198.33	28455.06	25497.63	22357.47	10999.35	18960.77	16687.2	8944.2	12539.13	26029.4	19239.57	21866.78	18185.11	26367.45	22408.02	22712.39	21697.05	24918.18	23170.03
5-Guanidino-2-oxopentanoate	173288.9	382759.9	11150.82	140866.2	224581	232640.2	345254.5	93912.16	594168.6	320506.6	320506.6	359132.5	280674.1	128518.2	193183.3	147022	147022	155978	154687.8	422461.4	123446.7	360773.6	370232.6	91645.76	236595.8	37965.41	46177.99	44645.96	147261.1	220224.9	46525.77	98048.51	215852.6	452023.5	263339.5	67828.38	113025.4	43911.88
Phosphocreatine	3206.963	79899.76	0	16669.53	24126.54	18293.49	50259.39	2966.999	27526.54	26640.42	26640.42	9060.31	116979.4	25621.62	2407.511	13574.62	13574.62	7502.081	2216.432	832734.2	19255.26	4256.225	10120.58	0	21253.81	2667.459	0	0	0	1713.946	0	3505.493	7775.359	3462.84	0	0	1702.691	3044.974
Creatine	77835870	124200100	15136500	122607600	63491800	91250460	87900660	46623120	140381500	114400200	114400200	133752900	57820450	75566620	102636400	100161200	100161200	91472320	92217150	112378600	130621800	150993700	157065500	104832600	101081700	82140090	30565210	70052290	114807200	124161000	125246800	128117200	206373200	121227300	94958280	71454890	148233400	99287560
Creatinine	1772714	2014165	868407.7	2027084	1542447	1653118	1459884	1334697	2140479	1943851	1943851	1698933	1293411	1367348	1710254	1717520	1717520	1528123	1496687	1994091	2117135	2229809	2382169	1832843	2293692	1652967	919628.6	1374135	1827823	1891771	1891979	1457518	2649766	1887571	1653609	1487353	2225832	1693954
N-Acetyl-L-citrulline	751190.8	2111410	174751.2	1177217	1947177	2232202	1819240	1333871	2304998	2102912	2102912	2140621	1079820	725361.3	1592637	1258546	1258546	1556247	1519760	672196.6	1585539	2074780	3959366	1735547	2667685	2025736	555498.1	1804072	2737454	1942350	2480768	2475072	3335193	2935705	2527649	1157954	3184148	1711069
Guanidinoacetate	6153524	7056632	1303038	9283351	4323140	3831458	4433316	2252506	6793546	4629698	4629698	4260796	2571144	2119363	3794094	3441171	3441171	5957926	4922477	6003972	9679563	11069340	10637310	6560148	10601620	4469551	2210868	4676504	9720821	7348338	5089614	4416158	7761596	8681019	6546736	4219758	5340656	4962979
trans-4-Hydroxy-L-proline	3393985	4928276	646340.6	3831284	5903056	5702732	6961706	4807566	9769372	3182725	3182725	4171800	2954559	2511037	2882596	3088499	3088499	2784760	2603600	3311630	5112702	8053424	6116268	6795966	6529808	5483558	2345686	4330386	7015132	7196228	4792064	5888762	7754230	5088780	3986800	2327999	3459495	2437638
Taurine	191835700	223966200	94153340	175861700	115089300	101854600	77356630	54698600	177884600	261931200	261931200	244244200	225705700	242744100	245429500	263833400	263833400	220789600	211938000	252062900	218728700	236619300	229610800	158371900	107126800	130666800	115975200	182944100	170004500	214686900	211721500	199915400	230633500	212047400	202863200	183575200	226663600	205690000
Hypotaurine	3298968	4096547	482641.4	4044563	4481977	3816227	3467486	1308849	4702098	6911420	6911420	6952632	6683086	6161204	7251702	7405400	7405400	2845560	3881249	4601832	3718401	6673174	4455322	3906283	3686764	3249877	1131262	3163617	6433370	5722726	2421444	2947155	4043555	5167766	4665412	1957143	2297926	2211217
3-Sulfino-L-alanine	29427.25	67781.71	2295.97	50947.24	37460.7	79632.77	97067.53	13083.71	174367.6	127551.8	127551.8	127606.6	62593.39	94759.04	104076.3	65956.22	65956.22	74881.9	91775.19	23992.45	155803	197302.3	90329.88	66759.39	52446.22	65762.63	23428.21	46188.44	101931.3	97250.78	21669.85	16091	124020.5	76356.34	27115.94	42739.67	22648.85	55240.37
L-Methionine S-oxide	493881.6	902921.6	65688.21	581243.8	1732755	2609834	2373540	2792320	5162432	362650.8	362650.8	605709.7	235886.1	222099.9	357798.4	346718.1	346718.1	172628.8	165409	221895.7	186582.4	610344.7	485998.5	648013.9	1186454	436536.9	268378	348249.2	845753.6	735553.9	884407.8	966822.8	961045.5	794203.2	925480.6	357505.7	779327	452011.8
Cys-Gly	4100994	6374362	1256914	6244908	4912056	5718958	6682308	4267318	8056238	5963574	5963574	5733780	4490028	3998975	4229012	4870578	4870578	3606122	4351276	5479412	4883876	6410576	6831536	7213310	5575960	6315776	2780663	5388575	5798718	6453662	5806942	5732414	8232332	8051620	4273006	4162031	6708670	5322218
3-Methyleneoxindole	416916.1	324544.3	451615.4	283124	504633.6	222027.2	620362.4	463285.2	319975.8	367090.2	367090.2	280135.3	264472	364910	376542	335857.8	335857.8	315544.1	301344.3	227217.7	417493.6	332058.9	343799	440165.2	330040.3	239311.4	439552.9	336308.8	483101.9	258629.6	544212.4	356750.6	348156.9	371165.6	306594	209186.2	285112.4	350222.9
Indole	363130.8	482773.1	194793	532116.8	689135.3	552160	783405.1	400208.3	903397.8	577165.4	577165.4	672793.6	279127.6	443358.3	427964.7	549553.7	549553.7	422217.2	465297.8	368468.1	742305.7	724633.7	799998.2	554005.3	659274.4	388634.2	287403.8	444446.6	710892.2	474499.8	743803.7	721416.4	761114.7	634152.9	500853.3	245436	499387.7	526877.8
Indole-3-acetaldehyde	523377.2	953877.2	94952.98	805446.3	681769.2	1023187	924168.8	368422.4	1312007	853427	853427	1117019	683245.7	715519.9	743902.8	825522.9	825522.9	957590.7	538331.2	1745531	728928.9	892625	1123149	1287862	1027192	1025909	294629.9	679526.8	398687	1108695	730830.2	707501.8	1223119	987804.2	362790.3	357025.1	773625.3	647429.3
sn-Glycerol 3-phosphate	1565644	2646357	1089064	1799982	1389979	1344766	1621686	1996699	1518525	1046487	1046487	1277361	1939861	1372792	981271.8	833882.4	833882.4	1233422	914381.9	14875850	1495903	1433109	2039918	1999837	2280294	4542948	2451837	1377851	1037460	1196848	1335771	1720127	1871562	2825756	1339806	1831416	839154.5	2477784
Ethanolamine phosphate	2646954	2358991	863385.8	3236331	1597629	1849153	1746195	1719393	1725168	2106626	2106626	2367189	2262822	1966066	2140041	1844988	1844988	2977080	2733030	2523392	3196747	3484004	3358392	3302019	3284752	3148287	1595647	2126299	3151886	2460309	2900505	2735312	2623906	2776563	2446503	2268759	2549554	2420535
N-Methylethanolamine phosphate	823353.5	1164807	263442.8	1873892	1693680	3364749	3630351	1371673	5256752	1244686	1244686	1091962	810540.8	800245.2	1097953	1156792	1156792	527136.8	559899.4	803578.3	782780.8	1666184	1178911	1836780	1403771	982959.2	375030.8	851148.2	1740350	1790008	1553987	1263552	3090332	1479788	1196424	466338.2	1333558	766631.1
sn-glycero-3-Phosphoethanolamine	5558036	5847606	1709540	11114050	20615850	42427770	27245290	22098620	18950020	5936350	5936350	4317864	6857426	3176969	3881371	5896200	5896200	7216966	4702720	6346586	8001860	4681166	6064660	5648630	7341050	8595639	3251469	5238807	8439633	6884126	6324424	7045910	5421478	5987748	4846638	3918279	5633498	4577610
L-Carnitine	202640200	248389000	24561960	282272100	142658500	253924300	238127300	112265200	403414500	537767900	537767900	366955400	215242200	269393200	342201500	388227600	388227600	130274200	123084700	143097600	193173400	267022500	237066600	214399800	153801100	158742800	45308270	137249100	227405300	279547300	307026400	229952200	421600300	356076300	269124100	161593700	349030500	223753800
O-Propanoylcarnitine	38661010	74103380	7301562	61979760	20220360	33277560	33106490	14990530	45792380	117136700	117136700	55681470	69308640	38628350	60666560	56904210	56904210	33066400	31655060	59617270	40288250	50945870	49444190	51349080	35703130	37563190	13036720	27215440	29805590	42105590	21009020	18033760	51619950	100666100	42193090	28911380	68405630	36558740
O-Butanoylcarnitine	2970414	17499370	1100268	7083262	3272067	2780999	3991651	2703385	8270744	4765150	4765150	6627688	16968840	4358072	5172898	4410359	4410359	1134055	1203319	29013050	965084.8	1814367	2060198	1963242	7652510	4210607	1553783	1708161	1008984	2106088	1374405	2427963	2413094	7046198	1845259	1739505	3560528	1817775
L-Octanoylcarnitine	45694.35	76918.01	21569.18	103559.8	327944.7	260375.8	268176.2	88157.1	678600.1	284315.8	284315.8	313582.3	182752.6	220403.9	206875.6	279290.7	279290.7	9325.141	87976.34	880584.8	18170.03	98931.91	132306.5	16228.78	152958.9	178975.9	38269.43	33080.55	46935.57	35377.76	71406.65	92174.94	75803.52	67118.77	12002.66	16874.51	49265.42	24113.66
L-Palmitoylcarnitine	1329956	3132287	311067.5	2326922	665867.2	864658.9	926036.3	524376.4	1869022	4721264	4721264	2164690	1366931	1958818	2668451	2174421	2174421	1470867	1524516	4990701	1633970	2259786	2408591	1477175	2081488	1006620	379990.4	548662.3	1247298	1203115	1483091	996134	2324526	1714224	807579.3	885204.2	1507928	1127795
O-Decanoyl-L-carnitine	41040	104612	8908.755	93345.56	216765	209046.2	256148.1	60261.15	679777.7	473372.1	473372.1	441969	223295.8	377537.2	315303.5	397339.1	397339.1	114659.9	131636.5	600849.9	105093.8	142802	188041.3	95081.88	87651.9	109316.5	35166.96	41335.45	83765.3	58337.44	75899.56	112526.6	130251.4	112221.8	9186.12	22454.47	94562.28	80098.81
Decanoic acid (caprate)	166127.9	195315.4	136979.2	156851.7	179696.6	145964	162482.4	183989.4	177657	134569.5	134569.5	177580.2	187353.8	174639.1	135348.8	180873.8	180873.8	165732.8	178037.5	170099	194073.2	157717.1	189337.7	181109.5	147085.8	182960.2	174711.8	182186.9	197177.3	155008.2	161230.8	187238.2	125888.3	180172.1	172257.1	186600.1	151265.9	172358.5
Tetradecenoic acid	332768.3	270610.9	236213	300853.9	258101.8	302303.8	231231.8	290597.6	243926	241431.5	241431.5	287897.8	241927.8	284677.5	202023	288606.7	288606.7	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Prostaglandin A2	154084.8	93023.29	8438.123	25263.21	77572.57	69667.4	29875.18	9644.083	26535.24	538518.6	538518.6	207216.2	156575	216014.4	46826.38	47895.42	47895.42	135043.3	84930.45	226807.3	136907.8	41119.95	156513.7	49966.92	117325.7	11545.68	8018.053	20585.67	11787.18	38155.62	22744.43	16582.8	26111.71	26175.71	26874.47	13760.48	29647.72	8964.809
Mesterolone	15310.55	25549.86	2380.262	41670.36	9256.283	13664.4	13904.25	11413.14	34689	44413.21	44413.21	21143.13	3793.259	18721.12	32498.47	32972.31	32972.31	27186.87	19544.27	1599.43	25157.45	60919.32	89649.09	31212.03	13635.91	11796.05	15884.47	18039.52	40849.65	31604.19	67450.38	26506.83	57759.38	20124.01	37866.46	13339.12	24159.2	26310.87
N-hexadecanoyl-ethanolamine	1895704	2300722	304056	2786170	1755807	2377499	2452573	1052759	3204508	4238644	4238644	3070862	2360606	1826644	2363580	3245844	3245844	3609467	2677554	3547611	4257016	3950601	6111232	3636908	2777267	2887659	669263.9	2276721	4352230	3698192	4089251	2661113	5409232	3138817	2092621	1348740	2698512	2568347
N-(Tetradecanoyl)-ethanolamine	13996.93	64698.66	13711.78	79464.85	71348.62	89268.09	91197.79	41920.63	112569	180045.2	180045.2	108020.1	102771.5	73070.09	94736.95	153095.4	153095.4	151296.7	132240.3	166163.5	113271.9	176459	171985.5	70496.4	42467.34	39934.2	10929.48	37380.56	116448.3	78998.36	98208.63	106393	115911.6	73195	46323.08	30397.8	80207.29	39987.48
N-(Pentadecanoyl)-ethanolamine	45136.64	111606.7	9527.728	88365.76	26864.8	45148.81	66155.62	34401.01	88505.56	64179.43	64179.43	114517	67987.74	28411.47	52677.14	62097.43	62097.43	43828.75	29659.49	126931.9	61987.94	111637.4	133448.1	76370.54	80683.29	54124.51	14681.04	44492.95	69266.31	93145.5	94363.94	82949.96	137254.5	91528.48	57897.89	45712.28	75505.05	83839.52
N-(Dodecanoyl)-ethanolamine	83763.66	85503.91	101696	89439.41	89576.56	112052.3	86430.34	108748.5	83823	73019.38	73019.38	75156.2	74612.82	114205.9	103499.5	60845.83	60845.83	74405.24	78946.8	118243.5	117040.9	75522.34	128006.5	58556.98	77874.95	82933.55	84049.97	70993.45	90513.46	43571.87	94408.16	85055.85	69721.01	65773.74	74173.28	67741.48	109213.1	49698.43
N-(9Z-hexadecenoyl)-ethanolamine	85042.69	145131.8	14428.98	100665.2	69992.12	105732.5	90859.12	26893.6	146339.1	155921.7	155921.7	156580.6	98191.07	64614.98	98012.97	125720	125720	193368.8	151656	229403.5	223070.2	217230.9	325108.4	192933.7	139778	145160.5	25072.23	65530.16	169439.5	123292.4	195099.5	150693.8	243209.4	93585.23	104256	72913.4	124367.9	117545.4
3-hexadecanoyl-sn-glycero-1-phosphocholine	16653930	8041712	12090660	10289760	15453360	6828172	23779710	16260120	14509650	19243830	19243830	9897381	6896258	12892490	14142270	14725120	14725120	15472910	12274260	1599422	20374330	11414840	14426440	14159670	15962760	10988360	15520090	15306480	19142330	9932013	28017140	13122710	17453350	11518580	10958470	4377463	9153019	18456420
2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine	2007892	956402.7	1087486	1979633	2849636	1602732	4462456	2657013	1643192	2782704	2782704	2006313	769569.7	1738814	2758365	2103604	2103604	1645920	1758642	269928.8	1691387	1364656	2359085	3631797	1090256	1993139	1722881	2735722	2668877	1578203	3849331	2249431	2521894	887744	2071948	623205.2	698231.2	2461632
Acetyl phosphate	570922.6	504314.8	764603.2	502143.8	566289.4	457802.3	462044.8	631296.3	344664.4	430762.6	430762.6	522092.6	544711.2	569514.5	515834.2	557870.9	557870.9	574875.2	583226.2	453442.5	497832.8	402300.4	403682.2	488232.2	544045.4	569340.2	741169.2	613513.1	437868.2	486929.2	450461	502733.2	373011.3	493110.8	526041.1	642489.6	485673.8	517924.8
Triacanthine	65914940	178028100	18523960	188193500	51417880	55394630	69749780	39564360	145904000	114768300	114768300	108996000	174595700	100901200	126804600	78387840	78387840	37349840	30764420	233808800	43225220	61635680	51323230	34248340	68085620	55900820	19892690	26371940	28984040	56180470	37388220	32132010	62245520	154564700	65316980	41953280	93908500	47915720
N5-Methyl-L-glutamine	331086.3	860377.4	104526	613914.8	600251.4	1055986	907287.8	530532.5	1378098	812482.7	812482.7	1355629	360795.1	399416.6	772512	558845.2	558845.2	683148.1	648802.4	166964	812619.2	1204124	2168407	994003.6	1156900	1261335	420580.3	1160972	2110877	1462828	1683890	2173473	2963372	2090769	1512018	620993.7	1729418	1169036
2-Methyleneglutarate	2846237	2314437	1572696	3245162	3333294	3917379	3484840	3857245	3359460	3054591	3054591	3572977	2244207	3019583	3398319	3221933	3221933	3615945	3345659	3084982	2909217	3896378	3936976	4588086	3868085	3328973	2478711	3030939	4250241	3139764	4109579	3545248	3550936	3424185	4021011	2890111	3857485	2984454
6-Lactoyl-5-6-7-8-tetrahydropterin	166218.6	316764	31889.11	328248.8	168761.9	275802.8	302322.5	133567.4	370879.2	349779.2	349779.2	286686.4	183360	165554.8	233652.9	282056	282056	149694.1	213360.8	313942.4	259635.6	381193.5	342970.9	352231.2	191696.1	198790.8	62934	169948	286312.3	240107.4	229659.9	206774.3	388703.9	342997.5	234126.1	162966.5	308382.3	209579.7
4-Aminobenzoate	3965938	4936310	763895.6	5828640	5573344	9930336	8311348	6461558	15591840	7119170	7119170	4770658	3355778	4561648	5123570	5051804	5051804	3310388	3584183	4547760	5156512	8644081	6410530	5365400	4303940	4590086	1417478	3188245	5400636	5220172	5772010	5684090	7956672	6474026	5329108	2640821	5761262	3708715
Peptide tryptophan	56578020	78031020	11875780	83224780	66458880	81404870	97751810	68089830	118355500	93206300	93206300	69477620	63446020	58337710	61627540	64266050	64266050	38351190	46956960	65853450	56329010	75390060	60264140	63670230	48107600	36917280	20612800	50395030	61120020	79869210	78174520	63193110	110315500	83650560	72900010	51096800	91659540	68530310
Methylenediurea	781322.4	1310865	174672.4	1289065	687104.9	983085.3	932562.9	520120.1	1437980	1176482	1176482	1473266	547708.6	780319.1	1088907	1082512	1082512	942366.7	1025203	1161237	1410443	1619864	1672568	1023583	1122390	895114.2	353904.2	794618.8	1234181	1449692	1461438	1354674	2203187	1242106	987081.3	785081.7	1718777	1068701
3-Oxalomalate	407229.6	591083.7	33591.45	735702.3	283324.8	666890.2	619414	213999.2	1106479	846991.7	846991.7	613309	188552.1	245774.5	410517.1	608426.3	608426.3	380348.7	273015.8	613126.6	633598.5	900571.8	953547.3	947475.2	584272.3	591658.1	72327.4	393466.7	726903.3	938542.6	920780.6	590733.4	1423972	732479.2	572390.8	247731.3	808088	537839.6
2-Deoxy-alpha-D-glucoside	7053312	7916766	1808662	8686191	4888606	6486264	7088696	4428744	6044340	7504982	7504982	9778373	9909975	7986446	7384710	8327886	8327886	5671088	4525114	8183104	5968502	6554968	7860380	8253120	6438588	8486793	2598296	7508394	6657388	9466537	8922627	7400952	7606438	8718233	7676792	4711265	11338920	9727372
cis-p-Coumarate	6587822	8536505	1087759	8015336	9396731	10700050	14453780	6145834	16882660	9672634	9672634	12476380	5311974	5729404	7707580	8738823	8738823	6554100	7517160	7237386	8733681	11328840	13534780	9475093	10256640	7882724	3048373	8238526	10286470	10125420	10373970	9872304	15050280	10675300	8140580	5729956	8331884	6899444
N6-Methyl-L-lysine	121655.7	184857.3	32569.59	210318.1	159146	210078.5	232503.3	114259	251682.8	525921.5	525921.5	442433.8	323936.7	374744.5	483242.4	307789.4	307789.4	510553.6	447721.9	544712.4	687171.4	589986.3	663653.2	370990.8	361858.2	279097.1	77141.42	158939.1	348186.6	192102.5	257009.9	197175.3	345710	188399.1	167784.3	119404	174179.4	194439.5
D-Ribitol 5-phosphate	14705.89	22936.06	2311.485	36625.27	39048.14	52074.46	58800.53	18509.48	119296.3	76904.84	76904.84	37704.62	16006.44	49124.31	42851.64	70709.27	70709.27	29393.88	43199.5	16282.67	60711.23	54176.73	32857.99	57528.72	26764.54	9251.371	5570.32	34880.92	70186.98	63466.66	77649.77	60077.25	89730.99	48324.27	12463.3	38093.71	40839.23	27590.53
Riboflavin	108098.4	161538.4	135992.8	245762.6	64830.37	66087.4	58961.05	108361.2	106125.8	115647.8	115647.8	139689.9	121459.8	204848.8	67635.22	73810.09	73810.09	204482	159901.8	168981.9	124844.1	83877.02	127479	121560.6	151057.8	168054	115831.6	124321	112783.6	128620.2	76558.62	100825.9	105152.1	155854.8	66583.1	143585.8	127187.4	222510.3
Fe(III)dicitrate	11660.08	23090.71	0	3422.647	2338.642	7585.641	24761.37	0	26310.74	39519.28	39519.28	53618.26	77057.71	33167.19	48588.04	65829.17	65829.17	9226.77	9567.851	12838.08	17267.84	31724.7	35575.14	0	0	3556.89	0	3388.546	7295.769	4469.325	14765.9	3544.572	10431.47	2930.82	4199.196	3262.329	3145.208	8640.007
Thioredoxin disulfide	41129.8	10362.07	113300.8	22246.94	30297.38	8942.036	0	67533.88	0	10036.11	10036.11	43657.65	28108.54	31423.88	14694.73	38967.42	38967.42	40640.19	28081.06	44739.43	18737.95	11500.41	12264.84	9955.655	13931.16	49252.54	73043.2	30165.66	7998.057	7489.898	7524.251	15169.61	0	34425.43	21379.72	29314.06	10467.19	25627.98
D-Alanyl-alanyl-poly(glycerolphosphate)	50198.26	153992.4	0	78151.68	51473.42	196333.3	249227.6	35757.23	293775.5	363715.9	363715.9	122962.5	113142.2	53537.56	126937.4	247033.9	247033.9	42383.09	11563.23	59302.99	42686.63	156343	130912.3	140218.9	74004.2	93200.88	2715.002	35391.75	95437.54	137423.6	111916.8	87533.38	119160.6	202699.5	98393.59	13746.91	123351.6	49346.99
N-Amidino-L-aspartate	1645713	1864945	395914.9	2218265	1758405	2778943	2386500	1716719	3515377	1601313	1601313	1469772	1341127	941834.5	1443472	1461897	1461897	1071100	1027242	2217292	2127107	2707155	1586256	1944466	2034370	2074544	626784.5	1332849	2220105	2068702	2401593	1866383	3053966	2769454	2169531	1903862	3090156	1706056
Protein glutamine	373185.8	660695.7	48399.11	560437.6	757949.6	986575.8	1140768	637162.7	1691416	1049689	1049689	626275.5	524623.4	498535.9	709178.8	678465.7	678465.7	429058.5	439669.4	696666.2	790996	1272190	957256.1	796952.6	667604.6	540592.4	253006.5	518604.9	890925.7	649616.8	1008379	614804.6	1002039	597351.7	512444.3	355054.1	734831.8	471957.5
beta-D-Glucuronoside	186899.3	203487	73767.57	240295.2	160313	173642	175760.6	161175.2	180415	199381	199381	263961.9	240410.2	212811.3	212770.4	205369.8	205369.8	186057.6	147941.7	230030.2	135146.9	161630.8	191595.2	238060.6	168191.5	202339	99610.3	202875.9	200896.5	197146	232414.8	191454.4	142816.1	184080.7	208651.9	178278.3	207770.9	225991.8
Protein 5-hydroxylysine	86978.8	227447.2	9700.226	203829	183569.8	235735	251058.3	199525	329542	298218.7	298218.7	236610.9	201176.8	164607.1	185630.5	130667.3	130667.3	62584.39	120275.9	222549.3	166996.9	250747	131926.8	154707.3	105503.2	105135.1	37434.67	100882.5	142680.9	163967.7	147516.9	89219.77	210965.4	112680.3	162071.9	128534.9	247479.9	154731.9
N-Carbamyl-L-glutamate	378466.9	463158.5	58129.95	455904.1	446897.8	456744.8	557070	312377.5	689562.9	643603.4	643603.4	530773.9	382806.5	371856.6	438273	547644.5	547644.5	457409.5	369712.3	641603.6	657015.8	725923.8	799320.6	613027.4	522078.4	533265.6	151077.8	407610.8	570865.4	508042.5	749882.4	494002.9	753580.4	646224.7	441980.5	315951.1	503567.2	445061.8
2-Oxo-7-methylthioheptanoic acid	753532.4	893988.4	106925.2	542902.2	627556.8	894790.3	646465	467461.6	1124212	1362089	1362089	1514082	1375014	1208511	1579140	1574310	1574310	1144082	791827.8	1011396	791278.7	1016728	990150.6	734066.8	834896.8	457223.9	206731.2	556739.7	683560.2	967115.4	709016.5	675451.9	813665.2	713854.2	647528.1	520409.4	542098.8	574853.2
L-Homocitrulline	755586.9	1421087	135068.3	955600.6	616515.6	738676.1	736731.7	728567.8	1450064	1864232	1864232	936034.1	787475.1	693582.5	1260587	1333459	1333459	344695	376577	754004	717380.2	896907	713596.3	421166.6	504193.1	253963	139351.1	364456.3	535285	698848.2	703549.2	554941.3	1117546	1563012	1025625	527801.9	1008709	673607.1
Homomethionine	24473.94	164392.8	0	193166	71937.54	128401.9	157034.5	28301.37	301806.8	135742	135742	161125.6	68128.87	55294.49	61520.77	116960.6	116960.6	166643.3	113678.4	261824.4	308930.1	306821.3	419415.1	93570.54	234300.8	91528.41	21152.33	65972.88	62239.05	97793.37	123167.9	120410	300093.2	44872.43	61435.71	62666.97	126430.8	86047.37
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention index	quantified m/z	PubChem ID	KEGG ID
alanine				C00041
arginine				C00062
asparagine				C00152
aspartate				C00049
cysteine				C00097
glutamate				C00025
glutamine				C00064
glycine				C00037
histidine				C00135
leucine/isoleucine				C00123
lysine				C00047
methionine				C00073
phenylalanine				C00079
proline				C00148
serine				C00065
threonine				C00188
tryptophan				C00078
tyrosine				C00082
valine				C00183
cystine				C00491
kynurenine				C00328
Hypoxanthine				C00262
Xanthine				C00385
Guanine				C00242
Allantoate				C00499
(S)(+)-Allantoin				C02350
5-Hydroxyisourate				C11821
5--Phosphoribosyl-N-formylglycinamide				C04376
UMP				C00105
Cytidine				C00475
2--3--Cyclic CMP				C02354
5-6-Dihydrothymine				C00906
Thymine				C00178
Thymidine				C00214
Pyridoxal				C00250
Nicotinamide				C00153
Adenine				C00147
Adenosine				C00212
Guanosine				C00387
Inosine				C00294
Uracil				C00106
NAD+				C00003
Orthophosphate				C00009
Glutathione				C00051
Glutathione disulfide				C00127
5-Oxoproline				C01879
S-Glutathionyl-L-cysteine				C05526
Ascorbate				C00072
gamma-L-Glutamyl-L-cysteine				C00669
gamma-Glutamyl-Se-methylselenocysteine				C05695
gamma-L-Glutamyl-D-alanine				C03738
gamma-Glutamyl-gamma-aminobutyrate				C15767
(5-L-Glutamyl)-L-glutamine				C05283
L-Homocysteine				C00155
Cystathionine				C00542
N-N-Dimethylglycine				C01026
S-Adenosyl-L-homocysteine				C00021
S-Adenosyl-L-methionine				C00019
5-10-Methenyltetrahydrofolate				C00445
Ornithine				C01602
L-Citrulline				C00327
N-(L-Arginino)succinate				C03406
Putrescine				C00134
Spermidine				C00315
Spermine				C00750
N-Acetylneuraminate				C00270
N-Glycoloyl-neuraminate				C03410
alpha-D-Glucosamine 1-phosphate				C06156
D-Glucosamine				C00329
L-Arabinose				C00259
gamma-L-Glutamylputrescine				C15699
Homocarnosine				C00884
5-Guanidino-2-oxopentanoate				C03771
Phosphocreatine				C02305
Creatine				C00300
Creatinine				C00791
N-Acetyl-L-citrulline				C15532
Guanidinoacetate				C00581
trans-4-Hydroxy-L-proline				C01157
Taurine				C00245
Hypotaurine				C00519
3-Sulfino-L-alanine				C00606
L-Methionine S-oxide				C02989
Cys-Gly				C01419
3-Methyleneoxindole				C02796
Indole				C00463
Indole-3-acetaldehyde				C00637
sn-Glycerol 3-phosphate				C00093
Ethanolamine phosphate				C00346
N-Methylethanolamine phosphate				C01210
sn-glycero-3-Phosphoethanolamine				C01233
L-Carnitine				C00318
O-Propanoylcarnitine				C03017
O-Butanoylcarnitine				C02862
L-Octanoylcarnitine				C02838
L-Palmitoylcarnitine				C02990
O-Decanoyl-L-carnitine				C03299
Decanoic acid (caprate)				C01571
Tetradecenoic acid				C08322
Prostaglandin A2				C05953
Mesterolone
N-hexadecanoyl-ethanolamine
N-(Tetradecanoyl)-ethanolamine
N-(Pentadecanoyl)-ethanolamine
N-(Dodecanoyl)-ethanolamine
N-(9Z-hexadecenoyl)-ethanolamine
3-hexadecanoyl-sn-glycero-1-phosphocholine
2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine
Acetyl phosphate				C00227
Triacanthine				C08435
N5-Methyl-L-glutamine				C03153
2-Methyleneglutarate				C02930
6-Lactoyl-5-6-7-8-tetrahydropterin				C04244
4-Aminobenzoate				C00568
Peptide tryptophan				C02732
Methylenediurea				C06381
3-Oxalomalate				C01990
2-Deoxy-alpha-D-glucoside				C03573
cis-p-Coumarate				C06738
N6-Methyl-L-lysine				C02728
D-Ribitol 5-phosphate				C01068
Riboflavin				C00255
Fe(III)dicitrate				C06229
Thioredoxin disulfide				C00343
D-Alanyl-alanyl-poly(glycerolphosphate)				C04457
N-Amidino-L-aspartate				C03139
Protein glutamine				C02583
beta-D-Glucuronoside				C03033
Protein 5-hydroxylysine				C03429
N-Carbamyl-L-glutamate				C05829
2-Oxo-7-methylthioheptanoic acid				C17220
L-Homocitrulline				C02427
Homomethionine				C17213
METABOLITES_END
#END