#METABOLOMICS WORKBENCH zhuyang_20210918_044201 DATATRACK_ID:2848 STUDY_ID:ST001935 ANALYSIS_ID:AN003145 PROJECT_ID:PR001224
VERSION             	1
CREATED_ON             	October 12, 2021, 9:58 am
#PROJECT
PR:PROJECT_TITLE                 	Metabolomic, transcriptomic, and proteomic profiling of spontaneous macaque
PR:PROJECT_TITLE                 	model for diabetes mellitus
PR:PROJECT_SUMMARY               	The prevalence of diabetes mellitus has been increasing for decades worldwide.
PR:PROJECT_SUMMARY               	To develop safe and potent therapeutics, insights into the mechanisms underlying
PR:PROJECT_SUMMARY               	its pathogenesis are urgently needed. We reported the multi-omics profiling of
PR:PROJECT_SUMMARY               	the liver and sera of both peripheral blood and hepatic portal vein blood from
PR:PROJECT_SUMMARY               	Macaca fascicularis with spontaneous diabetes mellitus with a chow diet. The
PR:PROJECT_SUMMARY               	other two groups of the monkeys fed with chow diet and high-sugar high-fat
PR:PROJECT_SUMMARY               	(HSHF) diet, respectively, were included for comparison. These multi-omics
PR:PROJECT_SUMMARY               	datasets can provide a comprehensive picture of the molecular changes caused by
PR:PROJECT_SUMMARY               	diabetes in primates. Analyses of various omics datasets revealed the
PR:PROJECT_SUMMARY               	alterations of high consistency. Correlation between transcripts and proteins
PR:PROJECT_SUMMARY               	derived from the same genes was observed across individuals for most genes,
PR:PROJECT_SUMMARY               	especially the ones of differential expression. As a result, we found that
PR:PROJECT_SUMMARY               	distinct patterns of the metabolome, proteome, and transcriptome between
PR:PROJECT_SUMMARY               	spontaneous diabetes and HSHF diet-induced diabetes compared with healthy
PR:PROJECT_SUMMARY               	individuals.
PR:INSTITUTE                     	Hong Kong Baptist University
PR:LAST_NAME                     	Yang
PR:FIRST_NAME                    	Zhu
PR:ADDRESS                       	OEW901, Oen Hall Building West Wing,, Ho Sin Hang Campus, Hong Kong Baptist
PR:ADDRESS                       	University
PR:EMAIL                         	yangzhu@gmail.com
PR:PHONE                         	(+852)34115162
#STUDY
ST:STUDY_TITLE                   	Metabolomic profiling of spontaneous macaque model for diabetes mellitus
ST:STUDY_SUMMARY                 	The prevalence of diabetes mellitus has been increasing for decades worldwide.
ST:STUDY_SUMMARY                 	To develop safe and potent therapeutics, insights into the mechanisms underlying
ST:STUDY_SUMMARY                 	its pathogenesis are urgently needed. We reported the multi-omics profiling of
ST:STUDY_SUMMARY                 	the liver and sera of both peripheral blood and hepatic portal vein blood from
ST:STUDY_SUMMARY                 	Macaca fascicularis with spontaneous diabetes mellitus with a chow diet. The
ST:STUDY_SUMMARY                 	other two groups of the monkeys fed with chow diet and high-sugar high-fat
ST:STUDY_SUMMARY                 	(HSHF) diet, respectively, were included for comparison. These multi-omics
ST:STUDY_SUMMARY                 	datasets can provide a comprehensive picture of the molecular changes caused by
ST:STUDY_SUMMARY                 	diabetes in primates. Analyses of various omics datasets revealed the
ST:STUDY_SUMMARY                 	alterations of high consistency. Correlation between transcripts and proteins
ST:STUDY_SUMMARY                 	derived from the same genes was observed across individuals for most genes,
ST:STUDY_SUMMARY                 	especially the ones of differential expression. As a result, we found that
ST:STUDY_SUMMARY                 	distinct patterns of the metabolome, proteome, and transcriptome between
ST:STUDY_SUMMARY                 	spontaneous diabetes and HSHF diet-induced diabetes compared with healthy
ST:STUDY_SUMMARY                 	individuals.
ST:INSTITUTE                     	Xiamen University
ST:LAST_NAME                     	Yang
ST:FIRST_NAME                    	Zhu
ST:ADDRESS                       	OEW901, Oen Hall Building West Wing,, Ho Sin Hang Campus, Hong Kong Baptist
ST:ADDRESS                       	University
ST:EMAIL                         	yangzhu@gmail.com
ST:PHONE                         	(+852)34115162
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Macaca fascicularis
SU:TAXONOMY_ID                   	9541
SU:AGE_OR_AGE_RANGE              	16.3 - 18.8 yo
SU:WEIGHT_OR_WEIGHT_RANGE        	5.73 - 10.56 kg
SU:GENDER                        	Male
SU:ANIMAL_ANIMAL_SUPPLIER        	Guangzhou Huazhen Biosciences Co., Ltd, Guangzhou
SU:ANIMAL_HOUSING                	Guangzhou Huazhen Biosciences Co., Ltd, Guangzhou
SU:ANIMAL_LIGHT_CYCLE            	12-h/12-h light-dark cycle
SU:ANIMAL_FEED                   	normal food (19.26 % protein, 5% fat, no sugar, and no cholesterol), or high-fat
SU:ANIMAL_FEED                   	and high-sugar (HFHS) food (≥ 30% sugar, ≥ 15% fat, ≥ 10.5% protein, and
SU:ANIMAL_FEED                   	≥ 0.5% cholesterol)
SU:ANIMAL_INCLUSION_CRITERIA     	spontaneous diabetes mellitus and HFHS food-fed
#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           	Normal-1	Normal-Liver-1	Condition:NC | Tissue:Liver	
SUBJECT_SAMPLE_FACTORS           	Normal-1	Nomal-PB-1	Condition:NC | Tissue:PB	
SUBJECT_SAMPLE_FACTORS           	Normal-1	Nomal-HPVB-1	Condition:NC | Tissue:HPVB	
SUBJECT_SAMPLE_FACTORS           	Normal-2	Normal-Liver-2	Condition:NC | Tissue:Liver	
SUBJECT_SAMPLE_FACTORS           	Normal-2	Nomal-PB-2	Condition:NC | Tissue:PB	
SUBJECT_SAMPLE_FACTORS           	Normal-2	Nomal-HPVB-2	Condition:NC | Tissue:HPVB	
SUBJECT_SAMPLE_FACTORS           	Normal-3	Normal-Liver-3	Condition:NC | Tissue:Liver	
SUBJECT_SAMPLE_FACTORS           	Normal-3	Nomal-PB-3	Condition:NC | Tissue:PB	
SUBJECT_SAMPLE_FACTORS           	Normal-3	Nomal-HPVB-3	Condition:NC | Tissue:HPVB	
SUBJECT_SAMPLE_FACTORS           	HFD-1	HFD-Liver-1	Condition:HFHS | Tissue:Liver	
SUBJECT_SAMPLE_FACTORS           	HFD-1	HFD-PB1	Condition:HFHS | Tissue:PB	
SUBJECT_SAMPLE_FACTORS           	HFD-1	HFD-HPVB-1	Condition:HFHS | Tissue:HPVB	
SUBJECT_SAMPLE_FACTORS           	HFD-2	HFD-Liver-2	Condition:HFHS | Tissue:Liver	
SUBJECT_SAMPLE_FACTORS           	HFD-2	HFD-PB2	Condition:HFHS | Tissue:PB	
SUBJECT_SAMPLE_FACTORS           	HFD-2	HFD-HPVB-2	Condition:HFHS | Tissue:HPVB	
SUBJECT_SAMPLE_FACTORS           	HFD-3	HFD-Liver-3	Condition:HFHS | Tissue:Liver	
SUBJECT_SAMPLE_FACTORS           	HFD-3	HFD-PB3	Condition:HFHS | Tissue:PB	
SUBJECT_SAMPLE_FACTORS           	HFD-3	HFD-HPVB-3	Condition:HFHS | Tissue:HPVB	
SUBJECT_SAMPLE_FACTORS           	Diabetes-1	Diabetes-Liver-1	Condition:sDM | Tissue:Liver	
SUBJECT_SAMPLE_FACTORS           	Diabetes-1	Diabetes-PB1	Condition:sDM | Tissue:PB	
SUBJECT_SAMPLE_FACTORS           	Diabetes-1	Diabetes-HPVB-1	Condition:sDM | Tissue:HPVB	
SUBJECT_SAMPLE_FACTORS           	Diabetes-2	Diabetes-Liver-2	Condition:sDM | Tissue:Liver	
SUBJECT_SAMPLE_FACTORS           	Diabetes-2	Diabetes-PB2	Condition:sDM | Tissue:PB	
SUBJECT_SAMPLE_FACTORS           	Diabetes-2	Diabetes-HPVB-2	Condition:sDM | Tissue:HPVB	
SUBJECT_SAMPLE_FACTORS           	Diabetes-3	Diabetes-Liver-3	Condition:sDM | Tissue:Liver	
SUBJECT_SAMPLE_FACTORS           	Diabetes-3	Diabetes-PB3	Condition:sDM | Tissue:PB	
SUBJECT_SAMPLE_FACTORS           	Diabetes-3	Diabetes-HPVB-3	Condition:sDM | Tissue:HPVB	
#COLLECTION
CO:COLLECTION_SUMMARY            	All macaques were sacrificed at about 18 years old, and the liver, PB, and HPVB
CO:COLLECTION_SUMMARY            	samples were collected. Both blood samples were centrifuged at 3,000 rpm for 10
CO:COLLECTION_SUMMARY            	min at 4°C immediately to separate sera. All samples were frozen in liquid
CO:COLLECTION_SUMMARY            	nitrogen and stored at -80°C until use. The study protocol received prior
CO:COLLECTION_SUMMARY            	approval from the Institutional Animal Care and Use Committee of Huazhen
CO:COLLECTION_SUMMARY            	Biosciences.
CO:SAMPLE_TYPE                   	Blood (serum) and Liver
#TREATMENT
TR:TREATMENT_SUMMARY             	Male Macaca fascicularis of about 18 years old were bought from Huazhen
TR:TREATMENT_SUMMARY             	Biosciences (Guangzhou, China). All macaques were born from 16th August 2001 to
TR:TREATMENT_SUMMARY             	11th February 2004 (Supplemental Table S1) and housed in the animal rooms
TR:TREATMENT_SUMMARY             	maintained at 16 ~ 26 °C and 40% ~ 70% room humidity on a 12-h/12-h light-dark
TR:TREATMENT_SUMMARY             	cycle. All macaques of both NC and sDM groups were fed with the normal food
TR:TREATMENT_SUMMARY             	(19.26 % protein, 5% fat, no sugar, and no cholesterol), whereas the HFHS
TR:TREATMENT_SUMMARY             	monkeys were grown up on the same diet until switching to the high-fat and
TR:TREATMENT_SUMMARY             	high-sugar (HFHS) food (≥ 30% sugar, ≥ 15% fat, ≥ 10.5% protein, and ≥
TR:TREATMENT_SUMMARY             	0.5% cholesterol) on 1st March 2019 (Fig. 1a). After one year of food change,
TR:TREATMENT_SUMMARY             	blood and urine samples were collected.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	The hydrophilic and hydrophobic compounds were extracted using methanol/water
SP:SAMPLEPREP_SUMMARY            	and MTBE/methanol/water solvent systems, respectively. Samples were first thawed
SP:SAMPLEPREP_SUMMARY            	on ice. To extract hydrophilic metabolites from the tissue samples, 1 ml of
SP:SAMPLEPREP_SUMMARY            	methanol/water (7:3, v/v) was added to 50 mg of the liver, and homogenized with
SP:SAMPLEPREP_SUMMARY            	steel balls for 3 min at 30 Hz, followed by 1 min of a vortex. The homogenate
SP:SAMPLEPREP_SUMMARY            	was then centrifuged at 12,000 rpm for 10 min at 4°C to collect the
SP:SAMPLEPREP_SUMMARY            	supernatant. Hydrophobic compounds were extracted from another 50 mg using a
SP:SAMPLEPREP_SUMMARY            	slightly modified protocol. Homogenization was done with 1 ml of MTBE/methanol
SP:SAMPLEPREP_SUMMARY            	(10:3, v/v) and 100 µl of water was mixed with the homogenate to extract before
SP:SAMPLEPREP_SUMMARY            	centrifugation. For the sera of PB and HPVB, 3 volumes (v/v) of methanol and a
SP:SAMPLEPREP_SUMMARY            	mixture of MTBE and methanol (10:3, v/v) were whirled with the serum samples for
SP:SAMPLEPREP_SUMMARY            	3 min, followed by centrifugation at 12,000 rpm for 10 min at 4°C. All
SP:SAMPLEPREP_SUMMARY            	collected supernatants were dried and store at -80°C until LC-MS/MS analysis.
SP:SAMPLEPREP_SUMMARY            	Internal standards were dissolved in the solvents before extraction.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	The analysis of hydrophilic metabolites used 0.1% formic acid (in water) and
CH:CHROMATOGRAPHY_SUMMARY        	acetonitrile with 0.1% formic acid as mobile phases, with a gradient (V/V) as
CH:CHROMATOGRAPHY_SUMMARY        	following: 95:5 at 0 min, 10:90 at 11.0 min, 10:90 at 12.0 min, 95:5 at 12.1
CH:CHROMATOGRAPHY_SUMMARY        	min, and 95:5 at 14.0 min.
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Shim-pack UFLC SHIMADZU CBM A system
CH:COLUMN_NAME                   	Waters Acquity BEH HSS T3 (100 x 2.1mm, 1.8um)
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	ABI Sciex 6500 QTrap
MS:INSTRUMENT_TYPE               	Triple quadrupole
MS:MS_TYPE                       	EI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	LIT and triple quadrupole (QQQ) scans were acquired in both positive and
MS:MS_COMMENTS                   	negative ion modes under the control of Analyst 1.6.3 software (Sciex,
MS:MS_COMMENTS                   	Washington, USA). The ion spray voltage (IS) of the ESI source was 5500 and
MS:MS_COMMENTS                   	-4500 V for positive and negative modes, respectively. Source temperature was
MS:MS_COMMENTS                   	set at 500 C, ion source gas I (GSI), gas II (GSII), curtain gas (CUR) at 55,
MS:MS_COMMENTS                   	60, and 25.0 psi, respectively, and collision gas (CAD) high. Instrument tuning
MS:MS_COMMENTS                   	and mass calibration in QQQ and LIT modes were performed with 10 and 100 μmol/L
MS:MS_COMMENTS                   	polypropylene glycol solutions, respectively. Specific sets of multiple reaction
MS:MS_COMMENTS                   	monitoring (MRM) transitions of various periods of retention time were monitored
MS:MS_COMMENTS                   	according to an in-house library of metabolites.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Peak area
MS_METABOLITE_DATA_START
Samples	Normal-Liver-1	Normal-Liver-2	Normal-Liver-3	Nomal-PB-1	Nomal-PB-2	Nomal-PB-3	Nomal-HPVB-1	Nomal-HPVB-2	Nomal-HPVB-3	HFD-Liver-1	HFD-Liver-2	HFD-Liver-3	HFD-PB1	HFD-PB2	HFD-PB3	HFD-HPVB-1	HFD-HPVB-2	HFD-HPVB-3	Diabetes-Liver-1	Diabetes-Liver-2	Diabetes-Liver-3	Diabetes-PB1	Diabetes-PB2	Diabetes-PB3	Diabetes-HPVB-1	Diabetes-HPVB-2	Diabetes-HPVB-3
Factors	Condition:NC | Tissue:Liver	Condition:NC | Tissue:Liver	Condition:NC | Tissue:Liver	Condition:NC | Tissue:PB	Condition:NC | Tissue:PB	Condition:NC | Tissue:PB	Condition:NC | Tissue:HPVB	Condition:NC | Tissue:HPVB	Condition:NC | Tissue:HPVB	Condition:HFHS | Tissue:Liver	Condition:HFHS | Tissue:Liver	Condition:HFHS | Tissue:Liver	Condition:HFHS | Tissue:PB	Condition:HFHS | Tissue:PB	Condition:HFHS | Tissue:PB	Condition:HFHS | Tissue:HPVB	Condition:HFHS | Tissue:HPVB	Condition:HFHS | Tissue:HPVB	Condition:sDM | Tissue:Liver	Condition:sDM | Tissue:Liver	Condition:sDM | Tissue:Liver	Condition:sDM | Tissue:PB	Condition:sDM | Tissue:PB	Condition:sDM | Tissue:PB	Condition:sDM | Tissue:HPVB	Condition:sDM | Tissue:HPVB	Condition:sDM | Tissue:HPVB
D-Homocysteine	639560	911780	753670	21699	45545	38604	26646	39838	37633	844220	1071300	684370	23225	16009	52461	24488	21328	30368	1066300	1031100	628820	38740	25421	14091	41037	54498	32022
Glycine	10247000	11366000	11331000	507750	355170	242130	523840	528070	528680	12392000	8422900	11761000	269870	386070	349970	339670	666290	542220	13632000	17086000	12681000	327650	237980	316560	258170	330440	155310
L-Tyrosine	167710000	161190000	179520000	28759000	44201000	52937000	30003000	36672000	46382000	199360000	139020000	173990000	22962000	30965000	47520000	23911000	27125000	47677000	182380000	165510000	175830000	38246000	36735000	25502000	30517000	42831000	38078000
L-Lysine	239880000	221310000	226180000	27579000	28868000	22118000	31577000	27210000	25307000	284040000	285280000	230520000	14699000	19418000	32385000	15289000	16727000	29170000	242570000	212790000	175480000	46086000	27748000	20719000	41675000	30735000	26150000
L-Ornithine	27590000	25785000	24301000	969360	979150	496150	899580	988360	546100	28841000	34318000	24150000	560600	726140	841350	588360	552250	817880	29375000	22441000	16175000	1555500	573280	501470	1099400	447760	465140
L-Alanine	105530000	108350000	114490000	4665700	6856400	3164000	6436000	9346600	5051400	114040000	123040000	117450000	3146300	5593400	5839400	4605400	9401300	10654000	118140000	143590000	127450000	7650600	6454100	7600000	4786400	9469700	10462000
L-Aspartic Acid	53364000	51262000	67587000	6067400	4396700	5715700	6766600	5504000	6351300	92862000	49070000	76358000	4540800	4946300	5658900	5129300	4890500	5041200	44650000	64213000	95148000	5016800	4912400	4295800	5468200	5289000	3584000
L-Glutamic Acid	227450000	232090000	241820000	7945100	7903400	3165200	11103000	10748000	6355400	228150000	221150000	240780000	7629100	9479400	13713000	11474000	11079000	30010000	223590000	230710000	224950000	11027000	10906000	15960000	11132000	14842000	13898000
L-Histidine	141780000	127630000	128480000	11983000	10196000	14141000	13326000	11385000	14029000	149940000	158630000	146600000	12441000	14701000	12049000	14338000	14707000	11226000	158120000	107820000	97225000	13080000	9036400	9541900	11559000	8749000	9587700
L-Methionine	42191000	41509000	36867000	3973200	8396500	8886700	3596500	7206500	8044800	41798000	48527000	39175000	2229000	3090100	4991800	1957800	2438600	4216300	38757000	28362000	26143000	7441900	3450100	4544400	5665300	3466300	5461200
L-Phenylalanine	299620000	279140000	290260000	272980000	295590000	276350000	271270000	282630000	269440000	286860000	301810000	273810000	261820000	261140000	279670000	249270000	237300000	295910000	302550000	262970000	269850000	282080000	278540000	280930000	262410000	273730000	292020000
L-Proline	175790000	200710000	177000000	65540000	139030000	111840000	65995000	114980000	121520000	176270000	172120000	178490000	77140000	115880000	96492000	69724000	103890000	91548000	165740000	165330000	167800000	89552000	68433000	80032000	75946000	60534000	76292000
L-Tryptophan	29090000	33398000	21201000	2388900	3349300	2256900	961640	1851000	1128400	27230000	45990000	26897000	1360100	1320400	2182900	1285400	786960	1928200	30642000	4833500	6050100	1116400	2362100	1628300	814840	1789400	1493700
L-Valine	236470000	209490000	228930000	56229000	78836000	62047000	55497000	69371000	59415000	265860000	284160000	221500000	45996000	46738000	69211000	44732000	36928000	65273000	219290000	180970000	188210000	115970000	95152000	102570000	106220000	95437000	100940000
3-N-Methyl-L-Histidine	482620	258080	247810	493890	321400	495250	480080	323780	339610	318890	543170	391300	268540	364230	350910	349490	468540	415140	278840	295000	272970	474670	237130	443310	295440	315700	621170
5-Oxoproline	16269000	17050000	12454000	784400	807190	846770	783410	845960	722460	13451000	18220000	15717000	190650	102270	263780	203510	98837	167080	16247000	15144000	15807000	326100	105180	159700	173400	93937	180250
Betaine	154410000	174230000	59616000	42089000	79013000	31985000	37592000	76361000	39035000	60857000	52528000	102550000	17284000	19956000	20812000	20573000	22425000	21410000	61097000	39556000	71827000	32142000	10869000	14190000	27523000	17709000	22163000
L-Cystathionine	7674700	6590000	7336100	42150	93804	258880	76615	81576	210280	5320600	3656100	6709600	24653	27088	59722	37079	33348	49527	10325000	5540200	9500700	161070	29147	65625	84113	38321	106490
L-Homocitrulline	1288000	1113300	1431800	106460	71379	140620	122530	116070	99693	1248200	1232800	1150600	44926	32761	79878	48053	66798	130630	1839400	1742900	1264800	125940	62699	94372	116270	86976	130010
Methionine Sulfoxide	2533500	2065800	2356600	197240	167680	177110	134580	244620	206060	1777600	2448500	1810100	170780	246540	289430	228270	245650	557810	3082800	1990100	1809600	304110	146870	130320	287740	194130	359650
N,N-Dimethylglycine	25827000	29763000	18760000	1701800	2053500	2878400	2070000	2896400	2421200	31310000	33873000	43472000	1782600	1617300	3113800	1582100	2723900	5273500	21778000	44419000	34891000	2414100	2495900	1817700	2109700	3039200	3593300
N6-Acetyl-L-Lysine	10090000	4153300	4193000	873660	672750	728370	903800	650360	760550	6331400	8330800	4851900	506860	774480	1100200	686070	784000	1514500	7154200	5808000	3596000	1649400	780520	944620	1620200	767500	1270200
N-Acetylaspartate	1059800	2284300	2676800	136630	62584	122160	172550	61902	136470	1159400	762000	889860	94483	89337	171820	121500	74654	167550	4997300	3985600	6607600	110910	136390	143690	203070	143540	104990
N-Acetyl-L-Tyrosine	327400	14932	18189	90306	39613	17783	68747	51109	17220	14601	16906	26651	4619.1	14071	40733	9	13320	60973	35346	83695	17761	25515	15882	16160	11435	29346	31741
N-Acetylmannosamine	1293300	1423100	1289900	31069	22934	27697	56544	21358	13940	1367200	1368300	1255000	40652	35750	35277	45997	30412	64032	1697000	1663300	1305500	34572	32466	29534	33576	41186	15064
N-Glycyl-L-Leucine	10908000	16399000	29530000	3579200	1335600	549290	2771700	670320	389570	23346000	39921000	24661000	4937400	4980900	4628200	2204400	2000700	1273700	33783000	10694000	6087400	1373600	2342300	587310	624430	1343000	630370
Nalpha-Acetyl-L-Arginine	475820	263150	278220	29432	16906	73594	22818	43835	42953	101720	134070	163200	9	12302	37544	35267	20892	36017	259910	140730	114470	80001	9	25713	52329	7974	29318
Phe-Phe	28683	28889	33071	1297000	1438400	377620	804100	645270	251110	36079	51336	47172	1884500	2361800	1798900	1398300	1612600	785750	47005	21423	3962.9	1142800	709970	1225800	244690	708100	765660
Trans-4-Hydroxy-L-Proline	12406000	17986000	23954000	1825300	2757700	4742200	1889100	2493300	2285300	12087000	12896000	17116000	1139300	1419600	1521000	1240900	2015400	2080000	19561000	19293000	21541000	2692300	1064100	2541800	1574500	1038300	3906000
Trimethylamine N-Oxide	350100	771050	1038000	534460	716760	1798400	437970	904510	1636700	525420	442100	949870	366760	590720	982420	462300	573860	894590	1346600	924240	1167000	4918700	616480	819810	4503600	817720	1106400
Urea	6840700	8803500	8331000	40412000	42583000	61850000	41387000	45154000	62343000	5375600	5247300	6215100	25472000	25863000	39581000	25711000	24833000	38753000	7026300	6160900	9497300	50315000	37345000	36091000	50820000	41150000	37795000
L-Alanyl-L-Lysine	1532000	1416300	1205300	268080	340070	260230	216160	432780	240700	1609600	1103300	3791100	147040	267320	550960	150850	267400	727920	1091700	1946300	2841400	287440	219470	361090	285740	252850	398240
P-Coumaric Acid	31808000	37627000	33592000	2857000	4230500	4635100	2379800	3370600	4080600	46878000	52628000	29513000	2139000	3027300	4417400	2119800	2601500	4369900	40582000	41072000	30989000	3136700	3712200	2493600	2649400	3653500	3468800
Benzoic Acid	9	9	9	244450	465580	604350	308770	481760	464230	9	9	9	1245000	321670	471100	397550	607070	505480	9	9	9	143090	3582300	447010	798770	636150	1186800
1,4-Dihydro-1-Methyl-4-Oxo-3-Pyridinecarboxamide	12482000	7050000	5779600	2660000	1446700	1901800	2776500	1545100	2193100	5490600	6681800	2158500	410350	241640	1935500	598770	116060	2226700	3871800	6948200	5089200	936790	1963100	1251000	1325700	2323100	1553900
Choline	4228000	4261200	3607600	172050	158060	243050	230180	311060	275900	5750700	4009400	5272800	193370	170630	273590	127340	406960	617100	3818700	6629400	5877100	252120	270260	184680	241160	414070	574190
1-Methylhistidine	32508000	13725000	17938000	13988000	7477800	13963000	15040000	7287500	7939600	32746000	40113000	28643000	11318000	12954000	11973000	14494000	13654000	14388000	15603000	21216000	25941000	14432000	9517700	12363000	10070000	8664900	16305000
2'-Deoxyinosine	337500	329030	528520	53597	39825	64068	65787	32220	75543	169960	506970	526040	45845	21080	53324	57392	25584	227810	474180	309830	481830	42125	57979	44766	63543	92989	210520
2-Hydroxy-6-Aminopurine	17399000	12421000	15183000	176120	303710	288590	155720	193730	256490	4577500	2935500	14198000	184460	233470	210670	126970	104440	356250	27344000	2124800	16256000	297810	318610	281410	250310	255140	432540
3'-Aenylic Acid	8515600	8286400	10149000	335520	220550	151940	226010	112040	286000	8022900	7974000	9652600	154810	151480	187430	115800	4721900	138310	12756000	16739000	20135000	133520	163630	156350	107290	4247600	333740
7-Methylxanthine	200650	140390	133880	42825	43676	48075	49440	41027	35293	115140	171810	134330	41839	32823	42427	34711	38263	44688	199100	221610	149640	44093	43422	35958	33834	44926	45728
Adenine	3921100	5169700	4545600	286210	494940	651160	345870	448720	485080	6613400	7473200	4420200	230250	394950	539150	251590	290290	551270	5122000	5198600	5102600	394130	494320	316000	322110	506180	401880
Adenosine	41044000	38373000	58628000	156840	77766	102580	1596300	154920	5237600	28595000	31967000	33809000	153350	1853000	232520	173920	25850000	1165100	43396000	59590000	64092000	120710	1927400	119970	108990	35097000	4960200
Purine	2580300	2342900	2270900	1348600	1414700	1338400	1225600	1377100	1283400	2080500	2548300	2576700	1266700	1191500	1493800	1168900	1132100	1508200	2520600	1341400	1402900	1360800	1395000	1272500	1153800	1264000	1376900
Thymine	896090	624120	314780	65981	40353	82602	149380	322140	229340	631640	785440	481830	71016	41642	60029	83605	296700	276630	693050	696920	639460	59407	82118	109420	197130	275480	461510
Uracil	13929000	15279000	23635000	1177700	1029900	1426100	1070200	1288700	1228500	11995000	10167000	15297000	1803100	1306400	1407300	1657000	1258100	5739300	20342000	27562000	27233000	1680200	2440400	1573100	1225300	2632400	8773000
Uridine	97663	32057	52358	222720	137850	192980	173690	128190	188220	50438	91464	50494	249650	221870	141780	206610	197840	175110	66938	117000	92514	138830	111780	146370	165310	214420	151070
3,3',5-Triiodo-L-Thyronine	23104	28442	32862	27137	28591	20697	21680	24229	15628	29834	39710	35459	33954	33871	35100	25963	28467	30480	24374	19235	35531	13900	12925	16637	11311	12860	12552
Norepinephrine	161670	108120	142350	125910	141970	174790	167350	160580	89339	133830	147120	186900	184050	210440	220330	185670	168110	249540	110690	137570	74417	161060	147570	159740	130930	104760	146690
Succinic Acid	101360	89388	557510	90540	172040	120700	229400	296870	172040	186100	5857600	485290	83437	73111	218630	64823	172310	6488700	1131200	7764000	10332000	134560	72099	84960	213060	275540	3306000
D-Mannitol	154000	194370	189290	38579	43066	27616	54405	52514	43190	90126	111330	97197	36246	22325	31935	81028	73425	36204	294510	40050	67915	107320	113400	111010	98752	207610	327070
N-Acetyl-D-Glucosamine	1293300	1423100	1289900	31069	22934	27697	56544	21358	13940	1367200	1368300	1255000	40652	35750	35277	45997	30412	64032	1697000	1663300	1305500	34572	32466	29534	33576	41186	15064
Nicotinamide	325470000	343360000	359870000	3608600	5611000	7335200	4721800	8624600	9528600	328220000	374580000	354100000	6560500	1547000	6366100	9128100	1816500	9576700	355010000	354270000	356420000	4024700	6416600	5358600	4477300	6168400	8695500
Nicotinic Acid	1686700	2390900	1713600	88195	129840	202520	91701	139360	165140	2470700	2434900	1552900	74638	87381	137250	84741	73267	164330	2464800	1976600	2025000	110470	133700	104950	110330	133370	130070
Pantothenol	63238	70276	32171	12030	10813	19617	22221	9	9129.3	116240	28397	13771	5594.5	530800	10852	19488	42127	6039.9	9109.1	54072	70747	9491	11701	30059	23202	9	56066
Trigonelline	2651200	5366600	3113600	150480	183210	239420	138390	258810	206650	743110	1799500	6644300	75940	91131	244180	55151	67794	339300	3406200	484030	2740700	164520	80022	193390	121120	72066	310960
5-Hydroxyindole-3-Acetic Acid	9	74606	127520	34564	36863	158910	51060	143230	422610	9	9	82082	9	43735	64229	9	259710	334980	9	138750	141220	96973	221090	79674	285500	1590500	305200
Indole-3-Acetic Acid	25335000	23504000	17789000	8895100	13507000	11378000	6538300	10598000	8942100	24705000	30462000	23358000	9003000	8692300	11216000	9171300	6253900	9485900	23426000	10101000	10792000	7822400	10487000	8937200	6252700	9723300	7522300
Indole-3-Carboxaldehyde	26192	40986	34835	301320	1498100	579540	390520	1899500	867290	9	9	50264	123870	274640	545980	148850	395290	1026500	22281	39667	83073	140020	361280	1018900	235660	827710	1495000
Methyl Indole-3-Acetate	9	9	9	47504	115460	78611	36494	69070	61879	9	9	9	14058	45801	108340	65226	35437	154910	9	9	9	55156	46252	104570	44870	75338	195750
4-Guanidinobutyric Acid	5139500	6427000	7022700	3370500	1786200	3420000	3244100	1711100	3074300	4857600	6384600	9555000	3328800	5127500	3804700	3174000	3689600	3470300	3209500	2891200	3873700	2771000	2040100	2977900	1965100	2266500	3116400
5-Aminovaleric Acid	1559900	1680800	849080	50560	78692	57196	60480	139030	50095	2583700	3405600	2313600	31674	43373	42932	32838	158880	119420	843260	477810	952500	18848	10267	24115	49909	22390	64484
6-Aminocaproic Acid	374680000	377570000	416080000	213590000	265230000	242270000	225580000	256890000	249030000	394520000	374300000	418640000	226290000	196500000	242990000	223240000	175030000	259840000	360880000	377820000	394500000	347650000	300930000	298380000	317410000	316560000	315450000
7-Methyluric Acid	8964100	9912800	11442000	10155000	5424700	10958000	10091000	9824800	9029300	8988100	10314000	10632000	10430000	10030000	9002300	9497900	10327000	9844900	10417000	8605000	10577000	9471500	9415100	8930700	9252400	10207000	8084100
Creatinine	1837700	1835100	2171000	1717200	934870	1084400	1953200	933470	1223800	1600700	1822700	2061100	1445000	1654300	1188400	1840600	1696900	1174900	1915100	1851700	1929800	682950	1061500	838240	793530	1013200	872340
Dl-2-Aminooctanoic Acid	307700	551240	366060	1046700	2000900	1433200	898530	1905200	1298900	754450	1232800	543950	3021800	4849000	1928100	2704400	4083400	1744000	447860	245120	278630	1806800	965100	721190	1562500	958410	697440
Dodecanedioic Aicd	124590	77128	105540	170370	148220	196710	355040	186630	312300	1015300	361430	363740	233830	76446	154540	100700	81540	529990	110860	312620	209010	94248	138740	99395	207610	261980	275750
Guanidineacetic Acid	1606700	1668400	834620	37154	87403	49861	67807	131090	58514	2444700	3528300	2535100	17692	60108	27911	14843	154820	146830	877840	479070	1003800	22598	7148.1	22343	19633	23669	97205
DL-Homoserine	45277000	41398000	35885000	1333800	1571200	1623100	1308100	1329100	911270	60218000	53939000	41853000	820030	592980	1501700	745230	537390	1459900	50199000	44996000	39559000	2682700	1251200	1502900	1637200	1090900	1828300
Maleic Acid	48006000	53222000	46221000	3192800	6520700	5310500	3304000	6333100	5700700	56010000	60408000	41733000	3218000	5204400	4155400	3074600	4978800	4116800	45318000	36777000	36597000	4884700	2774400	3558000	3854700	2599500	3607100
Sebacate	45176	36151	29944	193720	254200	363370	281430	210910	258880	88559	61727	82329	259870	313520	585380	214830	382150	225310	40268	78298	57163	452710	352310	243420	201170	207680	328410
Lysopc 14:0	7336400	11457000	20613000	8149200	19562000	15770000	6772500	16228000	12618000	7593700	15067000	10370000	15727000	13980000	6008400	11808000	11167000	4734900	9573200	4118000	14293000	15069000	6702900	12971000	10280000	5191800	10671000
Lysopc 16:0	196630000	219340000	244800000	219120000	255530000	241280000	192900000	233440000	212150000	207960000	232640000	265380000	251730000	227570000	222300000	221210000	199500000	191710000	237200000	227870000	226330000	306110000	244810000	246930000	275880000	227830000	235320000
Lysopc 16:1	8997100	15556000	28632000	21940000	62831000	43074000	17407000	52024000	33776000	13538000	27494000	49744000	33271000	33520000	26405000	23075000	26156000	20561000	46861000	19101000	32051000	103750000	31687000	41200000	72836000	24333000	33531000
Lysopc 18:0	240040000	254080000	280820000	266260000	306600000	303200000	220220000	265320000	237310000	243620000	279810000	304150000	333450000	279900000	261700000	280710000	222990000	198310000	310300000	278660000	284160000	351980000	310440000	307990000	330280000	287870000	293720000
Lysopc 18:1	73191000	112360000	123460000	190900000	270280000	249940000	160550000	248210000	217210000	93044000	106520000	166980000	185510000	288750000	243900000	188480000	253800000	199490000	185510000	179480000	182480000	330140000	258570000	275390000	310220000	245100000	265050000
Lysopc 18:2	61580000	91788000	78518000	183610000	240780000	216860000	165630000	222830000	192950000	77713000	79737000	122820000	202860000	208830000	191910000	194490000	201420000	177440000	121860000	139440000	150540000	253240000	220570000	237670000	235020000	211670000	232730000
Lysopc 20:1	637360	900600	1503300	2312400	7097700	6103000	1742600	3915300	3267600	1396500	1737700	2576800	12340000	10852000	4152300	6251100	5631200	2251400	2967000	2094800	2204300	21036000	4965000	7321200	12730000	3603100	6111000
Lysopc 20:2	6164800	6816500	8734600	22458000	33306000	34478000	15927000	23013000	22298000	2960000	3107900	7540100	16841000	13215000	8733400	10091000	8849100	5004400	16118000	13918000	18901000	76778000	24555000	40042000	54370000	20169000	35700000
Biopterin	165560	277970	273900	28048	31466	39353	20424	23224	42100	250290	820530	100980	28310	22518	21974	31404	24671	14712	328660	399660	295890	14749	16890	28388	24879	42246	44383
Taurocholic Acid Sodium Salt Hydrate	2163400	2419500	2227400	2948000	3220700	2830300	2912200	2691900	2428500	2381200	2403800	2742000	3163800	3231800	2927300	2530900	2591000	2488700	2713100	2517400	2872400	3230600	3034500	2807700	2781900	2480700	2773800
3-Hydroxyhippuric Acid	164230	293420	185260	230480	596770	266960	151570	564350	252380	103600	135700	493790	48070	113450	507250	20022	114670	674370	135180	97859	352280	158860	91222	518630	105730	148970	822490
L-Homoarginine	759680	1436400	684560	195850	146280	136640	176210	90006	143810	1356400	674720	587080	186160	194650	199490	184220	221990	187420	783380	892870	930720	277640	225470	133890	195750	179640	111860
Pantetheine	30391000	32817000	29545000	38165000	40441000	43127000	34247000	31915000	29488000	30696000	34895000	36180000	42129000	43314000	44302000	31316000	34810000	34811000	37351000	33802000	35465000	36994000	35975000	32856000	33731000	33536000	34911000
4-Hydroxyretinoic Acid	40919	165980	81119	21831	30669	26320	10206	32803	9	145950	79387	105940	542220	276170	170620	276630	221800	162760	75309	735180	660370	10470	55552	13765	18378	33255	16881
DL-Pipecolic Acid	2721900	3285200	3048000	504900	756100	509310	432540	843990	413590	3452000	2439400	7083400	635450	425790	465630	512530	464940	446100	2652200	5145000	6191500	156980	187770	186320	179920	169370	152740
5'-Deoxy-5'-(Methylthio) Adenosine	2264300	3194200	3462800	946100	955000	907630	912490	1004500	1061800	824190	1244200	1035100	802180	723970	1479600	853910	778050	1909700	3283600	2289800	3748500	889300	863700	777580	935930	1133400	1072200
Vitamin A	9	9	9	14164	24495	9182.1	15763	23135	7646	9	9	9	9288	39735	14660	12040	38457	14737	9	9	9	10284	46139	24180	7176.7	54678	28965
11-Cis-Retinol	362750	331670	397670	33551	56220	54244	22658	37822	39460	41054	216280	211410	83884	51988	67809	38522	26634	33044	494340	348290	241600	53987	27359	30622	27210	22384	28796
Xanthurenic Acid	132700	298150	267620	96316	46652	27323	91027	86850	118700	117820	86787	162670	39090	25110	25911	82742	82446	108160	192450	191740	313140	80900	58993	50511	75330	162310	177210
Punicic Acid	763280	753430	540280	745200	1371100	873210	695860	1029500	557250	1584900	2561600	773990	723870	983570	2012400	584920	775530	670620	1041900	1182600	1003300	1660500	2018000	1309800	699850	1008800	1167200
2-Aminoadipic Acid	8790800	5654300	4755900	309100	305300	150920	290190	306530	185140	2827400	1351400	3917800	127680	55035	389630	106090	93435	296500	5950400	13392000	8463400	379890	444260	308630	328720	636610	389090
Lysopc 17:0	16665000	17763000	27400000	19342000	33489000	28573000	14412000	22306000	17228000	8978900	11764000	14218000	21498000	10538000	7965700	12084000	6977900	4974600	34441000	26614000	21571000	106180000	40539000	33701000	73678000	31404000	27714000
6-Methylmercaptopurine	218120000	211260000	211300000	188450000	193270000	189470000	182800000	187010000	186080000	202160000	219470000	215030000	187110000	188820000	197070000	177440000	177510000	192440000	216960000	187080000	185520000	190450000	185680000	189720000	184530000	183930000	190280000
Sn-Glycero-3-Phosphocholine	276150000	257400000	258320000	53587	156250	156870	67916	144030	64364	298700000	326330000	261550000	128560	150430	238840	202020	138260	301820	293250000	252390000	225720000	577330	314440	238050	256400	312560	310240
3-Hydroxykynurenine	280110	293320	207890	165620	114560	105430	104630	102930	143700	183290	88208	142530	143620	41428	89822	125030	33920	69066	293250	248460	294270	215900	221190	268680	248080	212880	158910
Indole	4005700	4008800	3078000	1756800	2401400	2031700	1272800	1805400	1464000	4109500	5075800	3658100	1817900	1497500	1999200	1640500	1265500	1849400	4173100	1711500	1886000	1439200	1966400	1727000	1232000	1811200	1562600
5-Aminolevulinate	2976400	3219600	3111000	566530	745670	520280	542370	684410	608820	3894000	4447500	3399700	440500	468560	613410	469640	377500	711650	3258700	2659600	2554900	1138500	910520	937520	1060200	974650	937880
Lysopc 15:0	11367000	12212000	24526000	16098000	24339000	23232000	12612000	19687000	17718000	8908000	13480000	10985000	15743000	10620000	5922000	11335000	8260600	4596300	12797000	14084000	18198000	36284000	25157000	24556000	26197000	19811000	20712000
Lysope 18:2 (2N Isomer)	61580000	91788000	78518000	183610000	240780000	216860000	165630000	222830000	192950000	77713000	79737000	122820000	202860000	208830000	191910000	194490000	201420000	177440000	121860000	139440000	150540000	253240000	220570000	237670000	235020000	211670000	232730000
Lysopc 18:3	35587000	43505000	51574000	50280000	72761000	61490000	37513000	57519000	42279000	42518000	53362000	64064000	74677000	55827000	50720000	44233000	41524000	38604000	55848000	48305000	49072000	96352000	61875000	57559000	72870000	51271000	54083000
2-Hydroxycinnamic acid	31808000	37627000	33592000	2857000	4230500	4635100	2379800	3370600	4080600	46878000	52628000	29513000	2139000	3027300	4417400	2119800	2601500	4369900	40582000	41072000	30989000	3136700	3712200	2493600	2649400	3653500	3468800
trans-3-Indoleacrylic acid	4670700	5211900	3063700	289380	474300	311310	115310	214760	151160	4259000	7084100	4011900	219010	204300	294090	172770	84603	209190	4408500	701350	856080	132120	304730	244690	82408	202120	207650
Acetyl-L-carnitine	24426000	33907000	1564800	25140000	14933000	22932000	27774000	20764000	22599000	14750000	4322800	6021700	36246000	29121000	41528000	32378000	27830000	40417000	1768500	11030000	8131900	45925000	57182000	51037000	42512000	58742000	63634000
Thiamine	3305600	3021300	4715900	115040	43615	114250	60918	44078	118190	1374900	1285700	2541200	45427	44013	76618	48198	24736	94818	3736200	3085700	3097400	99822	123970	125570	77734	118430	139780
DL-Stachydrine	881500	1826400	1848700	882370	676080	764090	806990	743530	754380	654200	774230	1435700	370280	164450	1553900	337110	130730	1473400	1196600	963920	1564000	479250	200540	271680	490730	67235	304630
L-Norleucine	10652000	11859000	8168500	4626500	6041500	5629800	3295500	4690700	4327200	10868000	13916000	9936900	4157900	3960400	5772800	4040800	2979100	5350700	11065000	4339400	4922300	4542400	5391600	4231500	3735200	5399800	4616600
DL-Carnitine	38128000	28359000	30635000	8029400	4472900	5210600	7413900	4428500	4542300	46159000	50388000	57146000	11065000	11658000	14130000	11256000	11833000	14093000	48826000	51398000	39773000	10597000	12020000	15034000	10416000	10891000	12378000
N-Acetyl-L-alanine	174230000	189500000	213400000	4884000	1874600	4605400	5133800	1921200	3447900	162250000	173880000	209460000	2805900	2813200	5048600	4296100	2933000	8630200	224380000	211480000	182510000	6685900	6043400	7186300	6662800	6417700	9269800
6-Dimethylaminopurine	332820	452470	403920	167900	524120	312910	332070	430970	211240	339760	282640	296360	310240	277580	420400	225650	291480	336150	260980	9	250470	247250	244770	264120	383420	205140	322390
5-Aminosalicylic Acid	377190	180640	78200	159100	85974	80878	167120	77833	118170	75399	74695	138960	23771	9	87920	52757	9	118780	91484	114170	99320	66401	99669	61187	50825	137330	70433
(-)-trans-Caryophyllene	21303	46752	36599	26707	33328	46143	30868	40010	33268	41248	40898	42265	21944	43058	23127	45704	35187	29910	48054	44234	43114	29779	43120	38600	40092	41022	33226
Triethyl phosphate	2012500	2234300	2190800	2776500	2953500	2947100	3016800	3101400	3014200	2428200	2338000	2292500	2822100	2996800	2762400	2935500	3129000	3048700	2512900	2548600	2692300	3024500	2936800	2985600	2979400	3064000	2930300
PAF C-16	240040000	254080000	280820000	266260000	306600000	303200000	220220000	265320000	237310000	243620000	279810000	304150000	333450000	279900000	261700000	280710000	222990000	198310000	310300000	278660000	284160000	351980000	310440000	307990000	330280000	287870000	293720000
Ubiquinone-1	62713	23244	66454	22030	19269	56248	24409	19918	72550	9	9	6734.5	9	9	14243	9	9	15107	39854	35031	33113	23366	33138	19306	28712	67065	33304
Dihydrouracil	9	9	9	76144	14570	63353	120240	77106	98912	9	9	9	82250	11594	59009	37729	95751	236510	9	9	9	49621	49479	35623	64716	277930	486290
N1-Acetylspermine	3078000	258420	881860	57753	79519	42361	114670	185220	38095	164330	513360	1543500	99624	95723	114680	38547	73939	376410	458060	612740	3249900	56965	143770	64985	40161	118300	173000
Isobutyryl carnitine	12927000	9144200	1291900	10298000	9075900	7307000	11429000	8560900	6758900	8755500	1976000	5539500	3213800	4710700	11829000	3498100	4195000	33505000	1877500	6876900	3723000	8894800	7705000	11740000	7657400	10537000	28259000
Pterine	386400	505490	392180	69315	54973	82010	54765	67118	87477	541290	583670	472460	75752	63572	98876	104580	86677	116190	597660	535970	516410	85541	106200	90392	60944	124360	106080
Stearidonic Acid	47108	46018	55064	125860	107960	122610	107590	108610	96477	53523	48436	49339	119670	117010	104400	78180	109190	102850	40641	52782	45685	136090	117810	113880	128430	140320	142100
N-Acetylphenylalanine	1194200	98180	75263	431120	133040	58733	499790	223150	76223	85873	118740	115580	41567	48028	132250	21985	78967	338450	133990	137930	76897	83295	61245	135780	66193	144750	258410
N-Alpha-acetyllysine	10090000	4153300	4193000	873660	672750	728370	903800	650360	760550	6331400	8330800	4851900	506860	774480	1100200	686070	784000	1514500	7154200	5808000	3596000	1649400	780520	944620	1620200	767500	1270200
2'-Hydroxy-5'-methylacetophenone	2702600	2738400	2745700	2736200	7186300	4285900	4083600	3800600	3042800	2775500	2954300	2626800	4189200	2866400	2435600	9533000	2738400	3104300	2902100	2891600	2719100	3120100	2865400	3351100	2848000	2760700	3209000
2-(3,4-dimethoxyphenyl)ethanamine	81032000	89530000	89088000	8377300	12454000	14785000	8456500	10317000	13718000	109130000	126070000	79566000	6716100	8841500	13787000	6944200	7785500	14681000	94555000	100710000	82892000	10929000	11556000	8084600	8879600	12173000	11410000
2-Methylbutyroylcarnitine	18544000	11598000	5686700	8003400	5020200	6326100	6618700	4832600	5521100	5561100	2917400	8551400	3434700	3957400	6946700	2194500	3656100	19205000	5262800	10298000	9578900	8575200	8714100	8968300	7657300	10103000	14921000
Isonicotinic acid	140930000	167970000	171800000	1119000	1444100	1879800	1294700	2364900	2480600	132840000	197410000	177270000	1682900	519780	1765900	2425500	473580	2603900	167260000	170950000	171320000	1068000	1629100	1459900	1172600	1542600	2501400
Methyl jasmonate	6325.5	11791	10434	7610.5	9211.8	10572	9493.5	10304	10637	13574	9139.5	11360	7573.4	8687.2	10689	8669.8	11162	8565.1	7544.3	6805.2	7666.3	11493	13028	9952.6	10448	7285.9	11442
Dimethyl fumarate	17927000	15064000	18299000	1632400	1656100	1757700	1047300	1894200	1952400	15217000	18548000	15323000	1627700	1935600	2407400	1698300	2263600	4534200	24002000	15773000	15726000	2497100	1264600	1145700	2843700	1681400	3199900
L-phenylalanyl-L-proline	421810	609260	554190	1046600	1685800	918380	964420	1522900	791340	481730	592700	469680	1932800	2759200	731390	1464400	2243900	595040	519770	217310	154290	246400	924900	843050	187680	854320	814750
LysoPE(16:1(9Z)/0:0)	87480	119210	234990	44513	63799	78232	33093	56933	63457	53138	96936	163190	25831	21752	25767	25490	21618	21741	96310	85708	139820	74047	21234	51508	51591	19951	44102
Anisic acid	63446	55094	60322	78741	89126	90434	108640	72826	88065	85102	85758	59454	75275	53525	79717	89892	40422	98596	100190	65571	49035	67717	72229	76570	60896	93295	75295
Benzylcinnamate	12685	21083	22330	33288	29253	62166	65165	27218	32062	18337	16474	17752	32118	19866	25099	62467	59733	53025	20846	18249	28316	26000	32415	44134	42126	24805	42324
2-Phenylacetamide	99737	37009	37466	36580	131480	42818	48244	73020	56611	9	9	68066	17240	40474	117630	18523	14253	118800	75966	33963	58847	22754	41449	50771	29988	69783	47990
Ethyl dodecanoate	655540	626400	383980	1517100	1463600	2433800	2420700	1656700	1390300	452800	422770	565440	1195300	1010400	1285900	2918800	2191100	2414200	702980	608970	609580	1437700	1518100	1430300	2264200	1377000	1695700
Cyclohexylamine	52868	39835	269590	134470	79802	1168000	159280	201710	1205800	26138	65514	17822	81495	279890	52636	69100	338440	62896	33578	9	189920	81466	42267	443850	90097	34285	602540
Butylamine	1969500	1833500	1617700	40784	33691	68541	64472	49565	27926	2616000	2272000	1833900	48408	22571	82952	43755	16829	46976	2300500	1867800	1726400	70488	33874	63542	73334	61603	49808
Methylcysteine	24901000	33092000	25960000	2334000	3412900	4037100	2172700	3077900	3448800	35479000	41395000	23089000	1762900	2390500	3531700	1939300	2216000	4178100	32433000	34803000	27476000	2918300	3158700	2259300	2675800	3364100	3118700
Triethylamine	414030	318300	493620	358850	275680	358150	372700	289990	346580	518230	543950	400560	402750	403860	343540	352840	281840	285170	524400	356880	320820	300240	266140	293340	315590	173050	280570
Methyl dihydrojasmonate	518950	743500	497130	927700	936210	1809300	1757000	962680	835160	639220	516380	882390	746980	644430	584020	1822300	1576200	1308900	673540	637920	1185800	703670	1099900	1133200	1306500	750250	1316400
Hexyl butyrate	27391	29720	25660	26285	38659	28025	33611	37979	23476	36820	36225	69513	27014	20988	22850	34451	36344	28677	29352	28301	18474	15427	34273	20099	28805	31521	28190
Barbituric acid	1436900	1506200	539110	3618800	3772200	3581500	3895300	3911600	3638800	645190	1285200	1071400	3685800	3915000	4166800	3596000	3700400	4553400	1666000	1102200	872900	3433500	3739000	3599500	3495700	3709200	4306000
Creosol	9	9	9	347380	425060	388600	412440	400980	365560	9	9	9	348640	417410	390930	426340	358550	433830	9	9	9	406140	394440	358830	418740	347970	324160
3-(Methylthio)-1-propanol	9	9	9	37434	176080	138680	72920	173030	179210	9	9	9	9	50770	127630	47319	125160	335980	9	9	9	52031	100990	156310	66215	189810	421210
2-Pentyl-3-phenyl-2-propenal	767010	922120	895660	900500	982570	935770	879750	792230	842890	846740	861130	951790	1023600	866650	1034100	803010	845370	795400	1030800	809480	929780	829160	877750	863480	999620	840680	843030
4-Aminophenol	144730	138820	176110	17461	13998	12973	28359	15999	13546	227370	173130	213610	34524	20079	24722	34751	22458	20667	162340	156000	193570	26697	25157	18443	33348	24398	12034
PYRROLIDINE	5441200	5814000	4748700	723990	929010	698900	684320	881270	732190	5905400	7451300	5171900	537880	550420	860310	567420	459110	852010	6949900	4791200	3751300	1615200	1279800	1365000	1454200	1247800	1364000
6-Methylnicotinamide	976070	974730	3770100	6037800	5056900	6922100	7691700	7313900	8459700	784410	3064800	3455700	11158000	11409000	9901100	5121800	9670700	8081400	2977700	1762700	5378100	11266000	18443000	8543500	10782000	18812000	13998000
1-Aminopropan-2-ol	350100	771050	1038000	534460	716760	1798400	437970	904510	1636700	525420	442100	949870	366760	590720	982420	462300	573860	894590	1346600	924240	1167000	4918700	616480	819810	4503600	817720	1106400
Nalpha-Acetyl-L-glutamine	1539700	755620	761810	192720	128530	238350	287110	177270	366220	1127500	1098300	755500	370000	543660	652930	714540	447320	861180	699010	1144200	707130	604160	550600	476800	830550	455870	603250
Isobutyl decanoate	9	9	9	9023.6	7432.3	25949	17573	4060.5	9	9	9	9	9	2996.9	4480.3	7521.7	14356	10229	9	9	9	2456.1	9613.8	8150	6990.1	9	9390.7
Glycylphenylalanine	13601000	20347000	39591000	24638000	41112000	2810200	23879000	22720000	1961800	22704000	47119000	22510000	55108000	103880000	57393000	36175000	50437000	22228000	48456000	11405000	5263600	3875400	29372000	2450700	2335800	13771000	2020000
3-hydroxyphenylacetic acid	59605	70218	84600	128560	135740	170380	198010	97613	71310	9	64904	92535	46356	85954	60540	156060	104110	125900	84921	65035	119750	84900	129220	188860	166380	61956	129480
N-Methylalanine	25827000	29763000	18760000	1701800	2053500	2878400	2070000	2896400	2421200	31310000	33873000	43472000	1782600	1617300	3113800	1582100	2723900	5273500	21778000	44419000	34891000	2414100	2495900	1817700	2109700	3039200	3593300
N-Methyl-L-Glutamate	8692600	5204200	4733500	281430	248680	135800	354220	227660	198750	2868200	1341500	3749200	107030	109410	420390	147270	88043	483210	5707700	12628000	7851600	403110	469190	263080	400030	520790	296280
N-Methyl-D-Aspartic Acid	224480	1407800	1032200	19730	79243	37776	45944	49753	39375	483980	927520	180890	46486	43209	36417	28550	23411	41329	317190	158180	132140	35627	27034	32890	30718	27345	36096
Phosphocholine	21950000	18552000	20494000	1558100	1729600	1826300	1306400	2018600	2024400	17380000	22071000	17364000	1726900	2299800	3168200	1909800	2453200	5638400	26567000	18346000	18079000	3012700	1456600	1397900	3145100	2019300	3409900
2,4-Dihydroxypteridine	352490	460560	366080	20949	49616	60542	36704	40022	33504	503140	577650	324050	21107	42711	53982	17627	28783	57184	489320	437910	383820	38191	30958	28961	31712	47924	37103
2'-Deoxycytidine 5'-Diphosphate	9811100	3836100	3478600	208430000	209490000	216120000	208370000	215220000	212290000	3470100	4531100	3195400	219880000	218020000	215820000	222360000	210210000	210730000	2578900	2586200	2652400	211290000	215950000	214620000	205170000	211850000	209340000
Cortisol	742770	190050	98900	2062300	1499900	1701400	2374100	1914100	1823400	250150	346100	587180	3601200	1568800	1875100	2501400	900240	1851500	827630	228640	265180	2658100	6534100	2827000	1898600	4078600	2348600
Lumichrome	486070	493120	521020	28435	22609	20367	158490	388570	400980	464770	564430	468580	16283	30392	30272	18312	83316	125880	542510	515420	721140	21647	58962	20590	700450	441970	238080
L-Tryptophanamide	267910	224010	179730	92993	141980	125730	58432	98104	93331	288950	361660	257660	86025	85659	107010	81030	66067	104880	273970	92152	94159	87313	122790	103970	56913	104200	83227
Catechol	4809600	4918800	4811400	5077700	5209500	5067000	5282500	5171300	4931300	5823800	5346600	4992000	5835700	5752600	5443500	5574100	5366500	5274100	5115200	5172800	5313600	5328400	5191700	4942300	5030700	4983300	4555100
3-Methoxytyramine	9	9	9	184300	152490	190030	193280	175470	180750	9	9	9	189420	205090	404830	177510	139810	153070	9	9	9	229300	266190	188950	167180	139300	222060
Omega-Hydroxydodecanoic Acid	16163	22649	17019	21338	25803	32615	45885	20999	18934	15449	16965	21621	26578	23420	17631	20619	33577	29593	24890	17505	20720	23381	36884	37189	27754	19138	33063
Delta-Hexalactone	278220	50240	109480	160010	124180	85546	213660	147370	65631	42400	36599	103650	445350	302540	231130	271170	294570	811600	50106	44093	210340	103520	374710	170130	148420	413380	918780
beta-Alanine	105530000	108350000	114490000	4665700	6856400	3164000	6436000	9346600	5051400	114040000	123040000	117450000	3146300	5593400	5839400	4605400	9401300	10654000	118140000	143590000	127450000	7650600	6454100	7600000	4786400	9469700	10462000
aminoisobutyric acid	25827000	29763000	18760000	1701800	2053500	2878400	2070000	2896400	2421200	31310000	33873000	43472000	1782600	1617300	3113800	1582100	2723900	5273500	21778000	44419000	34891000	2414100	2495900	1817700	2109700	3039200	3593300
Biliverdin	12431	63361	79481	34148	13046	9476.6	12384	5584.7	9190.6	129810	135880	148020	8389.2	14976	10152	8664.4	12423	1979.4	129120	86624	126530	9318.2	16950	14149	4088.9	18633	7468.6
Iminodiacetic acid	53364000	51262000	67587000	6067400	4396700	5715700	6766600	5504000	6351300	92862000	49070000	76358000	4540800	4946300	5658900	5129300	4890500	5041200	44650000	64213000	95148000	5016800	4912400	4295800	5468200	5289000	3584000
Thioacetic acid-S-methyl ester	2631300	3373100	3061000	217000	404020	469990	273870	299180	390430	4145500	4674700	2522100	207670	326780	443320	264350	224560	452530	3308000	3296700	2579100	367630	304010	270810	285700	395900	339360
Indole-5-carboxylic acid	145280	183820	290530	101210	580040	487390	96293	575970	361660	88036	122170	65270	61618	156680	55169	34916	145860	71555	151940	120710	233130	47215	137720	155900	58014	156640	192090
1,2-dioctanoyl PC	9	76100	126840	87573	223170	210850	64434	135100	144860	18653	26831	51978	34130	50396	24515	33753	52318	38761	140620	110750	117000	565170	138290	157040	374600	114690	116160
Glycyl-L-valine	13451	6630.5	34622	86930	72885	66400	58610	59530	86877	128030	147110	81081	52148	71443	85089	72063	79652	105170	29326	17863	3250.6	118940	79994	45087	79325	113160	55970
Beta-murine	9	9	9	50523	90072	109000	47492	117150	87651	9	9	9	45920	247160	12326	35882	255130	20629	9	9	9	24898	6870.1	31426	26988	9	31848
MG (18: 2 (9Z, 12Z) / 0: 0/0: 0) [rac]	69471	87944	84217	96828	162600	129830	73316	130670	97011	73311	102910	123430	148440	112920	92899	103620	95444	72931	160940	150180	152980	266080	130750	198870	214770	116160	162580
1,2-dodecanoyl PC	575500	1164000	401850	3280800	4601600	1965700	2032400	4071000	1716400	238810	306230	627940	1612700	2915800	2065800	1239100	1871100	1577400	1097200	1318800	714540	6426900	3377000	2089000	5394000	3212600	2641400
Lithocholic acid	55707	10220	53732	220050	43865	271590	426030	59161	372470	23101	83306	292190	53308	500710	286330	41367	1363500	1261600	100530	23183	33083	183770	130530	141230	891490	562070	424870
Glycocholic Acid	46961000	183530000	72308000	20890000	30771000	10067000	54032000	177840000	65060000	51919000	46482000	70128000	2030500	14490000	1213000	20503000	123690000	57777000	40280000	21202000	37083000	421470	79751	1544200	6093600	76427000	28940000
Aldosterone	125980	11538	12054	291560	267680	315970	445920	328250	336240	38934	41804	49962	395100	273600	252740	822960	354570	248760	24597	53842	48906	237240	383060	390080	420670	1048300	596440
Estrone	9	9	9	83968	104460	13633	156220	210750	20604	9	9	9	113170	58903	146050	288980	26303	171460	9	9	9	119690	143860	51021	111420	138130	56609
15(S)-HETE	41571	20598	7082	10326	909620	327490	110420	102930	221800	8876	64200	29568	10460	630180	3505400	15018	25131	54741	20256	16930	5990.4	3329400	235510	79078	261950	29115	91986
1-methylhistamine	97461	103820	122000	34203	16484	12591	32162	14491	10742	30250	110660	113110	18122	10509	14598	25033	24308	35999	116310	151300	142190	19875	17715	28772	20963	11668	18668
Hemolytic PAF C-18	4108400	2765100	1587700	2095100	5907100	3795800	1896000	3179600	2111800	29341000	9747300	50452000	11363000	8062000	6129700	5957400	4769600	3300700	2583100	2399700	2249800	9732900	3866400	2925600	5658200	2770000	2329700
3-methylindole	126940	75479	139100	154610	175390	147120	135480	208720	194210	129460	136980	137590	163490	154480	146870	162590	152970	160530	152800	137650	104230	162820	147300	162430	152410	172880	145680
PE (18: 1 (9Z) / 0: 0)	34327000	50457000	58277000	29804000	58040000	40592000	23016000	42525000	27655000	44626000	54689000	54540000	42007000	29223000	24400000	26069000	20961000	14467000	121820000	92093000	86754000	120840000	48587000	67337000	91462000	40292000	57088000
Creatine phosphate	1126700	68155	77069	118500	30539	23005	175710	21269	29621	105780	131040	113140	34142	23555	56419	136250	64221	93308	64656	177800	103810	16762	24183	29585	18944	22562	80235
2-O-ethyl PAF C-16	4108400	2765100	1587700	2095100	5907100	3795800	1896000	3179600	2111800	29341000	9747300	50452000	11363000	8062000	6129700	5957400	4769600	3300700	2583100	2399700	2249800	9732900	3866400	2925600	5658200	2770000	2329700
2-O-methyl PAF C-16	193850000	217290000	202630000	200920000	188400000	209420000	197800000	212500000	198250000	177550000	218330000	230890000	225610000	212760000	219130000	189490000	192540000	184380000	210370000	206730000	225410000	248420000	219290000	183610000	223150000	204560000	188530000
(4Z, 7Z, 10Z, 13Z, 16Z, 19Z) -Eicosahexaenoate	25791	10469	68016	324320	155300	1425500	877060	344230	1884700	135120	105350	284840	393060	3128200	959850	365010	8728300	7750400	235510	52834	39541	1491900	1141300	709700	8905800	6156300	2688100
MAG(16:1)isomer	144480	115460	129810	619540	765660	615360	504720	491950	362500	150560	200030	239980	753500	794170	708180	371920	387290	431360	208760	199300	200910	715990	591120	475560	394710	411630	394680
MAG(16:1)	144480	115460	129810	619540	765660	615360	504720	491950	362500	150560	200030	239980	753500	794170	708180	371920	387290	431360	208760	199300	200910	715990	591120	475560	394710	411630	394680
LysoPC 22:4 (2n isomer1)	1117800	1170500	880170	5051800	6453200	4958800	3553400	4784400	3875400	1000800	678620	1870100	4321100	3117300	2423800	2626600	2194900	1687100	2480500	1399300	1788100	16623000	3121600	4504200	11761000	2958000	4104000
LysoPC 22:4	1117800	1170500	880170	5051800	6453200	4958800	3553400	4784400	3875400	1000800	678620	1870100	4321100	3117300	2423800	2626600	2194900	1687100	2480500	1399300	1788100	16623000	3121600	4504200	11761000	2958000	4104000
LysoPC 22:5 (2n isomer3)	1689900	2497700	1275100	4307800	5913900	4952300	2982900	4644300	3536600	810780	891120	1843200	3179300	2847200	2238900	2428100	1945300	1440100	2242800	1698100	2259900	11783000	2556000	4685300	8470700	2288600	4116800
LysoPC 22:5 (2n isomer2)	1689900	2497700	1275100	4307800	5913900	4952300	2982900	4644300	3536600	810780	891120	1843200	3179300	2847200	2238900	2428100	1945300	1440100	2242800	1698100	2259900	11783000	2556000	4685300	8470700	2288600	4116800
LysoPC 22:5 (2n isomer1)	1638200	2587800	1362600	4360300	6214900	4891500	3196900	4525300	3409300	914390	866160	1573100	3740300	2775000	2167100	2646200	1978700	1520300	2142200	1679600	2282900	11557000	2549100	4608900	8379900	2263300	4212500
LysoPC 22:6	24144000	37728000	12165000	46171000	39726000	31190000	36834000	34519000	26399000	12972000	20500000	48492000	37865000	44476000	67022000	32525000	36812000	55541000	36070000	58744000	50686000	94306000	73958000	67301000	84854000	68182000	62022000
LysoPC 20:1(2n isomer)	541560	750370	1227800	1936900	5642000	4645600	1459700	3144400	2400800	1179000	1434800	1950700	9760000	7951800	3240000	4885000	4513800	1728300	2445400	1547700	1903500	16335000	3965800	5788700	9158700	2928500	4847900
LysoPC 20:2(2n isomer2)	5068100	5642000	7640300	18336000	26428000	28166000	13248000	19134000	19326000	2787500	2755400	6170300	15461000	11719000	6762500	8804900	7914600	4266100	12987000	11269000	16308000	68163000	20782000	34807000	47616000	16917000	30105000
LysoPC 20:2(2n isomer1)	5068100	5642000	7640300	18336000	26428000	28166000	13248000	19134000	19326000	2787500	2755400	6170300	15461000	11719000	6762500	8804900	7914600	4266100	12987000	11269000	16308000	68163000	20782000	34807000	47616000	16917000	30105000
LysoPC 20:3(2n isomer)	15301000	31489000	17591000	65368000	90865000	59507000	50789000	78188000	48290000	12825000	15607000	23873000	47620000	58030000	42455000	36286000	46685000	33262000	35186000	38251000	24443000	111780000	67070000	58176000	97047000	62224000	52171000
LysoPC 20:3	15301000	31489000	17591000	65368000	90865000	59507000	50789000	78188000	48290000	12825000	15607000	23873000	47620000	58030000	42455000	36286000	46685000	33262000	35186000	38251000	24443000	111780000	67070000	58176000	97047000	62224000	52171000
LysoPC 20:4(2n isomer)	27206000	35105000	32197000	88927000	93160000	74743000	78072000	84805000	63864000	22737000	28525000	49441000	54163000	64630000	65121000	46678000	57101000	57414000	49459000	82918000	61211000	120130000	96719000	80215000	110230000	92095000	77215000
LysoPC 20:4	27206000	35105000	32197000	88927000	93160000	74743000	78072000	84805000	63864000	22737000	28525000	49441000	54163000	64630000	65121000	46678000	57101000	57414000	49459000	82918000	61211000	120130000	96719000	80215000	110230000	92095000	77215000
LysoPC 20:5	2330600	3665200	3680000	12032000	18670000	14993000	10019000	16377000	13188000	1031300	851630	9987200	7028900	7461800	17577000	6013700	6170700	15070000	5603100	12826000	7110200	25932000	23017000	19659000	20701000	21364000	17532000
LysoPC 20:5(2n isomer)	1941200	4527800	2878900	12135000	18358000	15726000	10226000	16512000	13294000	1270400	720940	7922000	7556400	7877600	18476000	6216600	6381400	15200000	5890800	10323000	5799400	26449000	22468000	19693000	21114000	21212000	17638000
LysoPC 18:0(2n isomer)	251010000	260970000	290990000	267430000	321020000	300960000	228220000	265360000	238410000	250750000	286220000	310540000	340250000	287220000	263520000	283120000	222070000	196580000	320040000	298490000	296480000	321420000	310090000	308770000	316280000	283380000	290090000
LysoPC 18:1(2n isomer)	69961000	107480000	120360000	188680000	263020000	243540000	159150000	241700000	212360000	90084000	103280000	168660000	278830000	274800000	234340000	213640000	246060000	189740000	162620000	167860000	174830000	305310000	248740000	262240000	282150000	237940000	256220000
LysoPC 18:2(2n isomer1)	124870000	147100000	135680000	226450000	258520000	238360000	214260000	229040000	229950000	139100000	133400000	163440000	153240000	162580000	195910000	176060000	182980000	197050000	122590000	145130000	161430000	197150000	233450000	245850000	240860000	227900000	236810000
LysoPC 18:3(2n isomer2)	3591000	5911500	5764900	7994900	14318000	13894000	6446700	13105000	11487000	1840000	2153600	3242000	9085400	6592900	5377700	6933000	5524600	3898700	10648000	8703100	13881000	24914000	10413000	19897000	18487000	8970400	17098000
LysoPC 16:0(2n isomer)	183710000	213440000	237720000	192590000	196690000	202670000	169890000	206420000	179220000	214680000	238210000	252230000	221230000	204910000	209740000	190050000	179330000	178830000	193260000	200650000	190440000	139770000	211820000	201690000	215410000	187760000	200570000
LysoPC 16:1(2n isomer)	682060	1215600	1555500	1151800	2786900	1544600	951060	2304000	1094200	917010	2463400	5294300	2665100	2522700	1199100	1086300	1926800	869430	4793400	1694300	1460200	10023000	2783200	2532500	6677800	2007300	2174700
Carnitine C15:0	27369000	25355000	31512000	78205000	76402000	75720000	74132000	73827000	71570000	29627000	25229000	28776000	74270000	74368000	78926000	63373000	77862000	71082000	25441000	30503000	30186000	78394000	69376000	81579000	97002000	99388000	101540000
Carnitine C22:2	146210	237960	294290	110080	244120	163220	86971	165900	111990	198700	259760	273520	166670	109420	97842	101090	78547	56854	631210	356490	444800	595470	208470	278970	416270	155860	232500
Carnitine C17:1:DC	266060	334660	64659	13773	4039.4	3653.8	8054.5	3023.4	6389.2	420290	363960	823360	148790	71920	80618	111860	54630	77146	346930	126220	43787	20486	44760	33868	18760	40380	34223
Carnitine C18:2-OH	587990	689340	196560	17638	6299	4982.3	10370	6914.6	4084.9	826410	823760	1240400	38231	24330	29234	29624	17568	31395	1276700	593200	181270	24594	66984	43503	14951	58971	69177
Carnitine C15:DC	501140	415050	105920	37650	17718	8913.5	30182	23784	13277	486160	342760	898960	215890	153450	153030	190560	191290	141570	272160	136840	42320	29875	50482	39253	24091	52519	49134
Carnitine C15:1:DC	10359	64596	28873	4001.5	5598.6	6722	8645.2	49717	12544	20183	91255	73207	9202	48207	9	15681	187720	32398	20508	9608.5	9457.2	9	6916.2	9	9	25045	11566
Carnitine C14-OH	78094	87547	10914	30491	19497	16194	27400	23516	14383	89424	27627	94372	170020	123650	129640	141530	108900	118280	27338	11848	5039.9	25259	71968	49823	19840	73491	65313
Carnitine C14:2-OH	4393.1	8028	9	21326	6610.2	4888.1	8182.7	8775.6	4567.8	2182.7	9	9495.3	33413	19016	26216	18866	17383	27805	3752.3	6135.1	9	17552	175810	53851	19074	124170	62787
Carnitine C14:1	9	9	9	257150	55093	62185	149820	67428	60403	468790	139520	173320	3998700	2515200	1819000	2500900	1944300	1581100	29915	62761	9	258720	1021700	368020	222880	1145800	468000
Carnitine C14:2	57995	48613	3141.2	312960	47735	65812	148400	117060	91407	126100	93031	87350	1225300	695320	780210	523150	589900	869000	55303	143020	16349	315640	1607400	551260	221780	1466200	948430
Carnitine C12-OH	20667	24331	9	27596	12576	9	30682	12774	9	30696	9	18177	222090	132050	175020	144710	102780	194890	9	9	9	41058	227690	70545	31181	137870	149710
Carnitine C11:DC	18767	26422	9	39114	9	17399	31077	9	9	28917	9	26567	241410	119810	196590	136390	92273	182520	9	9	9	38972	222870	81505	32417	144310	134270
Carnitine C13:1	6308.5	19834	7191.4	95797	57973	90089	94269	91258	102160	8006.3	25639	4870.5	6908.6	33732	9	8344.2	57909	9	6234.7	4088.6	8799.6	6495.6	9	62117	5527.4	9	100710
Carnitine C12:1	9	9	9	55571	16711	11981	22917	20743	6694.2	5531	3885.7	5136.3	241970	139560	223550	110940	131590	193470	4593.7	6826.2	2089.9	77686	352990	125760	67886	232140	124150
Carnitine C9:DC	9	9	9	22895	25444	24920	23578	27805	29332	9	9	9	20692	9900.6	27341	12537	11958	51764	9	9	9	27585	37196	52658	21590	30595	144450
Carnitine C11:0	9528	8360.6	9	18446	4973	6372.5	12210	7026.9	6397.5	9	9	9	60657	42747	32067	25790	35908	75989	9	9	9	19227	62015	32300	28997	71516	208470
Carnitine C11:1	5114	9	9	181130	74580	102240	120550	71654	80093	16630	13985	14429	612660	919780	394720	239930	751390	425060	16000	10149	14853	186640	407170	242810	141310	352290	313150
Carnitine C10:0	21557	28041	23523	25442	32886	32941	33135	31222	33635	20375	31938	26991	36176	33057	35497	31447	25493	30158	29077	32598	22268	25848	30630	30781	38272	32835	35767
Carnitine C9:0	29126	27457	10777	22530	7612.3	10278	28411	10727	7741.1	17289	15933	16141	28083	15052	32786	7078	34410	324250	5492.9	11553	16758	20749	70242	34256	24772	76331	1365000
Carnitine C8:1	12750	9441.2	8511.5	54244	45310	41382	46529	47055	43073	165810	147960	122530	4496700	3878900	4565300	1580900	3754500	4744600	15081	13956	9246.3	186640	533590	374290	155070	553620	485870
Carnitine C7:1	39174	43158	12527	9	9	9	9	9	9	97668	50497	66317	99370	95599	106870	56858	57461	106940	29413	23113	14329	22645	49097	26133	19926	32996	41267
Carnitine ph-C1	657220	322930	666410	393490	408180	907650	378350	560720	937610	51934	221130	252320	55376	150180	309400	62379	202310	480740	365980	292870	323130	451500	465660	353350	455060	832370	618180
Carnitine C4:DC	276750	312940	302040	191230	280230	153000	211460	257860	159160	110790	9	151020	69928	42593	67178	91958	58944	80998	342700	535950	422790	288520	469160	307680	209970	687050	369950
Carnitine C5:0	3196500	2647200	558050	855020	969320	9	910200	979530	2608400	9	755260	1075000	9	525510	3986500	234740	412970	5420600	636190	9	1078000	4671300	9	1309700	881870	1472500	4629600
Carnitine C5:1	653760	922540	715510	105100	146490	127970	99652	159990	170370	662930	656420	832030	39802	41848	59634	48095	44881	111180	782480	787750	587830	162980	246720	295270	158070	289110	399920
Carnitine C4:0	12909000	9039500	1192300	9709900	9139900	7112300	11175000	9034800	6781400	8994000	2023600	5558300	3060400	4828300	11756000	3604600	4297500	32598000	1820700	7104900	3733100	8978300	7392900	11911000	7432100	10500000	27352000
MG(22:6)isomer	55900	30548	27420	22527	28500	19043	15906	15643	8459.5	52321	129380	82334	57248	37246	27870	35029	14249	25458	256360	220380	43557	137860	985890	251870	69487	680330	180090
MG(22:6)	55900	30548	27420	22527	28500	19043	15906	15643	8459.5	52321	129380	82334	57248	37246	27870	35029	14249	25458	256360	220380	43557	137860	985890	251870	69487	680330	180090
MG(20:5)isomer	3307.1	3691.7	4744.8	10697	17294	13729	8556.9	13046	8947.4	2503.3	1982.4	4029.1	3505.2	9	12268	3640.8	9	8276.3	9066.1	12157	2891.9	42363	165370	69651	34942	160650	71517
MG(20:5)	3307.1	3691.7	4744.8	10697	17294	13729	8556.9	13046	8947.4	2503.3	1982.4	4029.1	3505.2	9	12268	3640.8	9	8276.3	9066.1	12157	2891.9	42363	165370	69651	34942	160650	71517
MG(20:4)isomer	37418	32331	18620	48306	46521	31141	40619	24515	14536	25011	57550	35291	26305	37949	87637	14673	9443.3	22085	125600	75513	35042	169790	327910	151610	78284	238810	100750
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name
D-Homocysteine
Glycine
L-Tyrosine
L-Lysine
L-Ornithine
L-Alanine
L-Aspartic Acid
L-Glutamic Acid
L-Histidine
L-Methionine
L-Phenylalanine
L-Proline
L-Tryptophan
L-Valine
3-N-Methyl-L-Histidine
5-Oxoproline
Betaine
L-Cystathionine
L-Homocitrulline
Methionine Sulfoxide
N,N-Dimethylglycine
N6-Acetyl-L-Lysine
N-Acetylaspartate
N-Acetyl-L-Tyrosine
N-Acetylmannosamine
N-Glycyl-L-Leucine
Nalpha-Acetyl-L-Arginine
Phe-Phe
Trans-4-Hydroxy-L-Proline
Trimethylamine N-Oxide
Urea
L-Alanyl-L-Lysine
P-Coumaric Acid
Benzoic Acid
1,4-Dihydro-1-Methyl-4-Oxo-3-Pyridinecarboxamide
Choline
1-Methylhistidine
2'-Deoxyinosine
2-Hydroxy-6-Aminopurine
3'-Aenylic Acid
7-Methylxanthine
Adenine
Adenosine
Purine
Thymine
Uracil
Uridine
3,3',5-Triiodo-L-Thyronine
Norepinephrine
Succinic Acid
D-Mannitol
N-Acetyl-D-Glucosamine
Nicotinamide
Nicotinic Acid
Pantothenol
Trigonelline
5-Hydroxyindole-3-Acetic Acid
Indole-3-Acetic Acid
Indole-3-Carboxaldehyde
Methyl Indole-3-Acetate
4-Guanidinobutyric Acid
5-Aminovaleric Acid
6-Aminocaproic Acid
7-Methyluric Acid
Creatinine
Dl-2-Aminooctanoic Acid
Dodecanedioic Aicd
Guanidineacetic Acid
DL-Homoserine
Maleic Acid
Sebacate
Lysopc 14:0
Lysopc 16:0
Lysopc 16:1
Lysopc 18:0
Lysopc 18:1
Lysopc 18:2
Lysopc 20:1
Lysopc 20:2
Biopterin
Taurocholic Acid Sodium Salt Hydrate
3-Hydroxyhippuric Acid
L-Homoarginine
Pantetheine
4-Hydroxyretinoic Acid
DL-Pipecolic Acid
5'-Deoxy-5'-(Methylthio) Adenosine
Vitamin A
11-Cis-Retinol
Xanthurenic Acid
Punicic Acid
2-Aminoadipic Acid
Lysopc 17:0
6-Methylmercaptopurine
Sn-Glycero-3-Phosphocholine
3-Hydroxykynurenine
Indole
5-Aminolevulinate
Lysopc 15:0
Lysope 18:2 (2N Isomer)
Lysopc 18:3
2-Hydroxycinnamic acid
trans-3-Indoleacrylic acid
Acetyl-L-carnitine
Thiamine
DL-Stachydrine
L-Norleucine
DL-Carnitine
N-Acetyl-L-alanine
6-Dimethylaminopurine
5-Aminosalicylic Acid
(-)-trans-Caryophyllene
Triethyl phosphate
PAF C-16
Ubiquinone-1
Dihydrouracil
N1-Acetylspermine
Isobutyryl carnitine
Pterine
Stearidonic Acid
N-Acetylphenylalanine
N-Alpha-acetyllysine
2'-Hydroxy-5'-methylacetophenone
2-(3,4-dimethoxyphenyl)ethanamine
2-Methylbutyroylcarnitine
Isonicotinic acid
Methyl jasmonate
Dimethyl fumarate
L-phenylalanyl-L-proline
LysoPE(16:1(9Z)/0:0)
Anisic acid
Benzylcinnamate
2-Phenylacetamide
Ethyl dodecanoate
Cyclohexylamine
Butylamine
Methylcysteine
Triethylamine
Methyl dihydrojasmonate
Hexyl butyrate
Barbituric acid
Creosol
3-(Methylthio)-1-propanol
2-Pentyl-3-phenyl-2-propenal
4-Aminophenol
PYRROLIDINE
6-Methylnicotinamide
1-Aminopropan-2-ol
Nalpha-Acetyl-L-glutamine
Isobutyl decanoate
Glycylphenylalanine
3-hydroxyphenylacetic acid
N-Methylalanine
N-Methyl-L-Glutamate
N-Methyl-D-Aspartic Acid
Phosphocholine
2,4-Dihydroxypteridine
2'-Deoxycytidine 5'-Diphosphate
Cortisol
Lumichrome
L-Tryptophanamide
Catechol
3-Methoxytyramine
Omega-Hydroxydodecanoic Acid
Delta-Hexalactone
beta-Alanine
aminoisobutyric acid
Biliverdin
Iminodiacetic acid
Thioacetic acid-S-methyl ester
Indole-5-carboxylic acid
1,2-dioctanoyl PC
Glycyl-L-valine
Beta-murine
MG (18: 2 (9Z, 12Z) / 0: 0/0: 0) [rac]
1,2-dodecanoyl PC
Lithocholic acid
Glycocholic Acid
Aldosterone
Estrone
15(S)-HETE
1-methylhistamine
Hemolytic PAF C-18
3-methylindole
PE (18: 1 (9Z) / 0: 0)
Creatine phosphate
2-O-ethyl PAF C-16
2-O-methyl PAF C-16
(4Z, 7Z, 10Z, 13Z, 16Z, 19Z) -Eicosahexaenoate
MAG(16:1)isomer
MAG(16:1)
LysoPC 22:4 (2n isomer1)
LysoPC 22:4
LysoPC 22:5 (2n isomer3)
LysoPC 22:5 (2n isomer2)
LysoPC 22:5 (2n isomer1)
LysoPC 22:6
LysoPC 20:1(2n isomer)
LysoPC 20:2(2n isomer2)
LysoPC 20:2(2n isomer1)
LysoPC 20:3(2n isomer)
LysoPC 20:3
LysoPC 20:4(2n isomer)
LysoPC 20:4
LysoPC 20:5
LysoPC 20:5(2n isomer)
LysoPC 18:0(2n isomer)
LysoPC 18:1(2n isomer)
LysoPC 18:2(2n isomer1)
LysoPC 18:3(2n isomer2)
LysoPC 16:0(2n isomer)
LysoPC 16:1(2n isomer)
Carnitine C15:0
Carnitine C22:2
Carnitine C17:1:DC
Carnitine C18:2-OH
Carnitine C15:DC
Carnitine C15:1:DC
Carnitine C14-OH
Carnitine C14:2-OH
Carnitine C14:1
Carnitine C14:2
Carnitine C12-OH
Carnitine C11:DC
Carnitine C13:1
Carnitine C12:1
Carnitine C9:DC
Carnitine C11:0
Carnitine C11:1
Carnitine C10:0
Carnitine C9:0
Carnitine C8:1
Carnitine C7:1
Carnitine ph-C1
Carnitine C4:DC
Carnitine C5:0
Carnitine C5:1
Carnitine C4:0
MG(22:6)isomer
MG(22:6)
MG(20:5)isomer
MG(20:5)
MG(20:4)isomer
METABOLITES_END
#END