#METABOLOMICS WORKBENCH Qiuhua_20231221_040059 DATATRACK_ID:4546 STUDY_ID:ST003028 ANALYSIS_ID:AN004965 PROJECT_ID:PR001881
VERSION             	1
CREATED_ON             	January 2, 2024, 11:58 am
#PROJECT
PR:PROJECT_TITLE                 	Chronic stress dampens Lactobacillus johnsonii-mediated tumor suppression to
PR:PROJECT_TITLE                 	enhance colorectal cancer progression
PR:PROJECT_SUMMARY               	Colorectal cancer (CRC) development and outcome are impacted by modifiable risk
PR:PROJECT_SUMMARY               	factors, including psychological stress. The gut microbiota has also been shown
PR:PROJECT_SUMMARY               	to be linked to psychological factors. Here, we found a marked deteriorative
PR:PROJECT_SUMMARY               	effect of chronic stress in multiple CRC models, including chemically-induced
PR:PROJECT_SUMMARY               	(AOM/DSS), genetically engineered (APCmin/+), and xenograft tumor mouse models.
PR:PROJECT_SUMMARY               	RNA-seq data from colon tissues revealed that expression of stemness-related
PR:PROJECT_SUMMARY               	genes was upregulated in the stressed CRC group by activated β-catenin
PR:PROJECT_SUMMARY               	signaling, which was further confirmed by results from ex vivo organoid analyses
PR:PROJECT_SUMMARY               	as well as in vitro and in vivo cell tumorigenicity assays. 16S rRNA sequencing
PR:PROJECT_SUMMARY               	of the gut microbiota showed that chronic stress disrupted gut microbes, and
PR:PROJECT_SUMMARY               	antibiotic treatment and fecal microbiota transplantation abolished the
PR:PROJECT_SUMMARY               	stimulatory effects of chronic stress on CRC progression. Stressed CRC mice
PR:PROJECT_SUMMARY               	displayed a significant decrease in Lactobacillus johnsonii (L. johnsonii)
PR:PROJECT_SUMMARY               	abundance, which was inversely correlated with tumor load. Moreover,
PR:PROJECT_SUMMARY               	protocatechuic acid (PCA) was identified as a beneficial metabolite produced by
PR:PROJECT_SUMMARY               	L. johnsonii based on metabolome sequencing and LC‒MS/MS analysis.
PR:PROJECT_SUMMARY               	Replenishment of L. johnsonii or PCA blocked chronic stress-induced CRC
PR:PROJECT_SUMMARY               	progression by decreasing β-catenin expression. Furthermore, PCA activated the
PR:PROJECT_SUMMARY               	cGMP pathway, and the cGMP agonist sildenafil abolished the effects of chronic
PR:PROJECT_SUMMARY               	stress on CRC. Altogether, these data identify that stress impacts the gut
PR:PROJECT_SUMMARY               	microbiome to support CRC progression.
PR:INSTITUTE                     	China Pharmaceutical University
PR:LAST_NAME                     	Cao
PR:FIRST_NAME                    	Qiuhua
PR:ADDRESS                       	No. 639 Longmian Avenue, Jiangning District, Nanjing, Jiangsu, 211198, China
PR:EMAIL                         	1520210058@cpu.edu.cn
PR:PHONE                         	+86-25-86185622
#STUDY
ST:STUDY_TITLE                   	Chronic stress dampens Lactobacillus johnsonii-mediated tumor suppression to
ST:STUDY_TITLE                   	enhance colorectal cancer progression
ST:STUDY_SUMMARY                 	Colorectal cancer (CRC) development and outcome are impacted by modifiable risk
ST:STUDY_SUMMARY                 	factors, including psychological stress. The gut microbiota has also been shown
ST:STUDY_SUMMARY                 	to be linked to psychological factors. Here, we found a marked deteriorative
ST:STUDY_SUMMARY                 	effect of chronic stress in multiple CRC models, including chemically-induced
ST:STUDY_SUMMARY                 	(AOM/DSS), genetically engineered (APCmin/+), and xenograft tumor mouse models.
ST:STUDY_SUMMARY                 	RNA-seq data from colon tissues revealed that expression of stemness-related
ST:STUDY_SUMMARY                 	genes was upregulated in the stressed CRC group by activated β-catenin
ST:STUDY_SUMMARY                 	signaling, which was further confirmed by results from ex vivo organoid analyses
ST:STUDY_SUMMARY                 	as well as in vitro and in vivo cell tumorigenicity assays. 16S rRNA sequencing
ST:STUDY_SUMMARY                 	of the gut microbiota showed that chronic stress disrupted gut microbes, and
ST:STUDY_SUMMARY                 	antibiotic treatment and fecal microbiota transplantation abolished the
ST:STUDY_SUMMARY                 	stimulatory effects of chronic stress on CRC progression. Stressed CRC mice
ST:STUDY_SUMMARY                 	displayed a significant decrease in Lactobacillus johnsonii (L. johnsonii)
ST:STUDY_SUMMARY                 	abundance, which was inversely correlated with tumor load. Moreover,
ST:STUDY_SUMMARY                 	protocatechuic acid (PCA) was identified as a beneficial metabolite produced by
ST:STUDY_SUMMARY                 	L. johnsonii based on metabolome sequencing and LC‒MS/MS analysis.
ST:STUDY_SUMMARY                 	Replenishment of L. johnsonii or PCA blocked chronic stress-induced CRC
ST:STUDY_SUMMARY                 	progression by decreasing β-catenin expression. Furthermore, PCA activated the
ST:STUDY_SUMMARY                 	cGMP pathway, and the cGMP agonist sildenafil abolished the effects of chronic
ST:STUDY_SUMMARY                 	stress on CRC. Altogether, these data identify that stress impacts the gut
ST:STUDY_SUMMARY                 	microbiome to support CRC progression.
ST:INSTITUTE                     	China Pharmaceutical University
ST:LAST_NAME                     	Cao
ST:FIRST_NAME                    	Qiuhua
ST:ADDRESS                       	No. 639 Longmian Avenue, Jiangning District, Nanjing, Jiangsu, 211198, China
ST:EMAIL                         	1520210058@cpu.edu.cn
ST:PHONE                         	+86-25-86185622
#SUBJECT
SU:SUBJECT_TYPE                  	Mammal
SU:SUBJECT_SPECIES               	Mus musculus
SU:TAXONOMY_ID                   	10090
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	A28	Treatment:AOM/DSS	Genotype=Wild-type; RAW_FILE_NAME=A28_N.mzML  A28_P.mzML
SUBJECT_SAMPLE_FACTORS           	-	A30	Treatment:AOM/DSS	Genotype=Wild-type; RAW_FILE_NAME=A30_N.mzML  A30_P.mzML
SUBJECT_SAMPLE_FACTORS           	-	A40	Treatment:AOM/DSS	Genotype=Wild-type; RAW_FILE_NAME=A40_N.mzML  A40_P.mzML
SUBJECT_SAMPLE_FACTORS           	-	A42	Treatment:AOM/DSS	Genotype=Wild-type; RAW_FILE_NAME=A42_N.mzML  A42_P.mzML
SUBJECT_SAMPLE_FACTORS           	-	A49	Treatment:AOM/DSS	Genotype=Wild-type; RAW_FILE_NAME=A49_N.mzML  A49_P.mzML
SUBJECT_SAMPLE_FACTORS           	-	AS53	Treatment:AOM/DSS and chronic restraint stress	Genotype=Wild-type; RAW_FILE_NAME=AS53_N.mzML  AS53_P.mzML
SUBJECT_SAMPLE_FACTORS           	-	AS58	Treatment:AOM/DSS and chronic restraint stress	Genotype=Wild-type; RAW_FILE_NAME=AS58_N.mzML  AS58_P.mzML
SUBJECT_SAMPLE_FACTORS           	-	AS63	Treatment:AOM/DSS and chronic restraint stress	Genotype=Wild-type; RAW_FILE_NAME=AS63_N.mzML  AS63_P.mzML
SUBJECT_SAMPLE_FACTORS           	-	AS78	Treatment:AOM/DSS and chronic restraint stress	Genotype=Wild-type; RAW_FILE_NAME=AS78_N.mzML  AS78_P.mzML
SUBJECT_SAMPLE_FACTORS           	-	AS153	Treatment:AOM/DSS and chronic restraint stress	Genotype=Wild-type; RAW_FILE_NAME=AS153_N.mzM  AS153_P.mzML
#COLLECTION
CO:COLLECTION_SUMMARY            	The colons were dissected and washed, and then flash-frozen in liquid N2
CO:SAMPLE_TYPE                   	Colon
#TREATMENT
TR:TREATMENT_SUMMARY             	The mice were intraperitoneally injected with 10 mg/kg azoxymethane (AOM) on the
TR:TREATMENT_SUMMARY             	first day and then given 2% dextran sulfate sodium (DSS) for one week and water
TR:TREATMENT_SUMMARY             	for two weeks (three cycles). And the stressed mice were confined in a
TR:TREATMENT_SUMMARY             	ventilated 50 mL tube and stressed for 3-4 h daily. All mice were dissected 8
TR:TREATMENT_SUMMARY             	weeks after the start of the experiment.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Sample was thawed on ice. Take 50 mg of one sample and homogenize it with 1000
SP:SAMPLEPREP_SUMMARY            	μl of ice-cold methanol/water (70%, v/v). Add cold steel balls to the mixture
SP:SAMPLEPREP_SUMMARY            	and homogenate for at 30 Hz for 3 min. Whirl the mixture for 1 min, and then
SP:SAMPLEPREP_SUMMARY            	centrifuge it with 12,000 rpm at 4°C for 10 min. The collected supernatant will
SP:SAMPLEPREP_SUMMARY            	be used for LC-MS/MS analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	SCIEX ExionLC AD
CH:COLUMN_NAME                   	Waters ACQUITY UPLC HSS T3 (100 x 2.1mm,1.8um)
CH:SOLVENT_A                     	water (0.04% acetic acid)
CH:SOLVENT_B                     	acetonitrile (0.04% acetic acid)
CH:FLOW_GRADIENT                 	0.4 mL/min
CH:FLOW_RATE                     	95:5 V/V at 0 min, 5:95 V/V at 11.0 min, 5:95 V/V at 12.0 min, 95:5 V/V at 12.1
CH:FLOW_RATE                     	min, 95:5 V/V at 14.0 min
CH:COLUMN_TEMPERATURE            	40°C
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	ABI Sciex 6500 QTrap
MS:INSTRUMENT_TYPE               	QTRAP
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	POSITIVE
MS:MS_COMMENTS                   	In this study, we performed extensive targeted detection of metabolites in the
MS:MS_COMMENTS                   	colon using MRM scanning modalities. Therefore, we did not perform MS/MS data
MS:MS_COMMENTS                   	annotation. In the MRM mode, the quadrupole firstly screens the precursor ion
MS:MS_COMMENTS                   	(parent ion) of the target substance and excludes the ions corresponding to
MS:MS_COMMENTS                   	other molecular weight substances in order to preliminarily exclude the
MS:MS_COMMENTS                   	interference; the precursor ion is induced to ionize by the collision chamber
MS:MS_COMMENTS                   	and breaks off to form a lot of fragment ions, and the fragment ions are then
MS:MS_COMMENTS                   	filtered through the triple quadrupole to select a desired characteristic
MS:MS_COMMENTS                   	fragment ion and exclude the interference of non-target ions. We used MultiQuant
MS:MS_COMMENTS                   	software to analyze the data.
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	count per second (cps)
MS_METABOLITE_DATA_START
Samples	A28	A30	A40	A42	A49	AS53	AS58	AS63	AS78	AS153
Factors	Treatment:AOM/DSS	Treatment:AOM/DSS	Treatment:AOM/DSS	Treatment:AOM/DSS	Treatment:AOM/DSS	Treatment:AOM/DSS and chronic restraint stress	Treatment:AOM/DSS and chronic restraint stress	Treatment:AOM/DSS and chronic restraint stress	Treatment:AOM/DSS and chronic restraint stress	Treatment:AOM/DSS and chronic restraint stress
D-Homocysteine	2098100	1452000	1695700	596720	496930	775680	972080	1462900	745400	712740
Glycine	2696300	3179000	3194300	2972100	3331100	3376900	3373200	4164200	4268500	4680200
L-Cystine	240360	276850	645420	258330	542460	758980	302780	438960	612780	498850
L-Tyrosine	152840000	133710000	159120000	157130000	134570000	157600000	171840000	183020000	116810000	156300000
L-Lysine	56630000	54072000	61591000	51194000	54964000	51723000	52075000	66345000	39540000	58510000
L-Ornithine	564500	525550	589560	413720	505400	866270	602140	815490	470390	830980
L-Alanine	55715000	52863000	62198000	59159000	58370000	58519000	55151000	58201000	67461000	61027000
L-Citrulline	6167400	5292500	7805000	5256400	3783200	9794300	7370500	6501900	8079100	8624300
L-Histidine	39315000	31855000	41751000	42212000	40439000	39013000	40261000	51549000	37593000	46421000
L-Methionine	34720000	27780000	34117000	36859000	32103000	35143000	38219000	36572000	25389000	32937000
L-Phenylalanine	409010000	385380000	395590000	402300000	400720000	385400000	396870000	409580000	360940000	395610000
L-Proline	73105000	67853000	74658000	93490000	59095000	74119000	81396000	86673000	69363000	72148000
L-Pyroglutamic Acid	7538500	10082000	8658800	9467700	10020000	9313100	9875400	9144300	9342900	10603000
L-Tryptophan	47947000	43410000	45698000	45802000	32568000	32549000	42550000	50177000	24058000	32543000
L-Valine	117210000	111340000	130990000	126840000	107450000	126840000	136930000	154000000	91283000	125470000
(5-L-Glutamyl)-L-Amino Acid	157930	235740	323030	262740	169620	403840	318940	369130	185430	259360
Cysteamine	12284	18321	10912	14292	22924	21138	19605	10441	12703	26482
3-Chloro-L-Tyrosine	46731	43853	47787	51804	56123	54711	45411	51035	50845	53380
3-Hydroxy-3-Methylpentane-1,5-Dioic Acid	945950	1536700	1023700	967370	895570	705600	1402100	715770	534430	850100
3-N-Methyl-L-Histidine	249250	257030	280890	361510	1224000	455720	339740	328520	357150	409990
5-Hydroxy-L-Tryptophan	788330	771070	847970	760870	729020	690280	802750	876860	607160	681790
5-Oxoproline	1582800	1908600	1433700	2109700	1351400	2032500	2143400	2058100	972140	2451200
Asp-Phe	30033	33770	43656	21305	25506	47824	37885	40018	23977	23240
Beta-Alanine	496110	486230	520650	594730	568730	535720	494010	514110	529640	528590
Betaine	49940000	61380000	53329000	68826000	59368000	58696000	61018000	80675000	81475000	99334000
Glutathione Oxidized	27561000	25398000	32211000	41798000	20869000	22529000	30324000	32935000	10158000	13640000
Glutathione Reducedform	135190000	154990000	104250000	144600000	110160000	101400000	150360000	106160000	96933000	112320000
Histamine	325380	727010	171770	63267	6092200	4045900	445060	328520	1187600	1365600
L-Cystathionine	2701400	3339100	4110200	4426100	3630700	4097500	4156900	4578200	7054500	5091100
L-Cysteine	891200	1303100	1154600	871100	1025800	1186900	1167400	1102400	1204900	1452000
L-Dopa	45472	63205	56519	31892	67849	46038	54924	60571	49871	27335
L-Glutamine	57360000	52094000	59099000	50449000	51458000	52723000	50457000	62670000	44420000	53488000
L-Homocitrulline	149120	91852	234430	110630	48547	130980	161380	119430	75463	68502
L-Homocystine	475080	532540	363030	216390	260400	143010	260290	165830	164060	184240
L-Saccharopine	256300	286530	244440	167080	305880	250510	193120	211090	236020	300210
L-Theanine	7747800	6660500	9216500	7434700	8585200	8589500	7478600	8692200	8957500	8588800
Methionine Sulfoxide	35049	43340	59292	54735	42750	67393	50024	42041	85923	66648
N,N-Dimethylglycine	16996000	17382000	18899000	17607000	15455000	17546000	17690000	20673000	16366000	17599000
N6-Acetyl-L-Lysine	1844600	1168300	2362900	1262100	836930	1184300	1354000	1626700	682970	969370
N-Acetylaspartate	1316100	1310700	891920	1033600	1139900	1205000	929750	1237400	840060	870320
N-Acetylcysteine	26059	12070	23166	18490	18666	29196	20216	23079	15706	14555
N-Acetylmannosamine	300050	556500	319310	303060	209930	429100	589960	480910	375780	363200
N-Acetylputrescine	22498	19839	32649	21727	28379	20419	27857	32442	17439	19541
N-Glycyl-L-Leucine	7866000	10030000	6737800	3948900	3477600	2319500	6902100	3360600	2415900	2667600
N-Propionylglycine	30193	21858	31257	34797	20297	34211	25535	27464	26409	28423
Nα-Acetyl-L-Arginine	97798	159060	92852	99527	30727	101230	128010	63554	77324	63365
Phenylacetyl-L-Glutamine	18552	14662	19854	28750	9749.5	29453	8802.7	37770	8040.3	20195
S-Adenosyl-L-Methionine	128070	96917	123430	123760	139530	47237	65593	157320	80173	120640
Serotonin	3678900	2735800	959280	2197500	1858500	842050	5822900	2825400	424050	2094600
Trimethylamine N-Oxide	1578100	1125300	1067300	1010800	2131200	1327500	992670	740040	961920	1137300
Urea	19489000	13928000	11925000	11881000	13432000	6695300	10521000	12634000	9105200	21173000
L-Alanyl-L-Lysine	134230	197040	210390	288690	329290	451420	334330	324430	280680	437220
N-Acetylhistamine	10013000	12528000	11619000	11735000	10318000	12707000	12152000	13858000	10244000	9503300
P-Coumaraldehyde	686850	434670	2180200	597970	120460	68895	1277800	191400	432560	85733
Syringic Acid	13011	11637	13847	23928	13058	9706.3	15747	36348	10937	49439
Methyl Benzoate	34580	28833	32590	9	9	62571	52323	14720	62991	9
(3,4-Dimethoxyphenyl) Acetic Acid	17045	14237	14288	16864	15641	14969	12360	18595	13661	14182
Phthalic Acid	13618000	11116000	12221000	13637000	11602000	11272000	12244000	14356000	8646100	12225000
1,4-Dihydro-1-Methyl-4-Oxo-3-Pyridinecarboxamide	2686500	2889800	2087100	2582900	2398700	3564200	3961900	3542300	3124400	3906300
2-Picolinic Acid	2805600	11368000	2589400	1080300	3064200	4235700	3840400	6016700	2047100	444050
4-Pyridoxic Acid	378370	683040	391190	354790	116500	488350	400780	461780	425100	137020
6-Hydroxynicotinic Acid	20587	41142	30551	39999	28352	23719	36222	32408	22126	15796
Acetylcholine Chloride	2149200	1568200	1639800	2400700	1475100	965580	1694900	537330	1781200	919410
Choline	2680400	2497000	2771800	2648100	2576600	2712600	2681000	3143500	2472500	2681800
1,5-Diaminopentane	23694	36819	30845	33501	28594	40822	43225	37074	41527	38620
Putrescine	715090	749020	634000	696020	563070	724710	795550	811330	852820	668400
Diethanolamine	1215100	1129800	1853400	1241300	1791700	1734600	1519600	1665400	2548000	2177300
Phenethylamine	832070	678470	702380	843310	683170	666030	737460	829900	505800	698380
Protocatechuic Acid	14582	13893	23238	13097	12730	9	11859	5590.5	9	7556.1
Biotin	79794	240760	139290	161500	84490	160160	176700	215040	123850	140010
1-Methyladenine	20030	32960	16853	15293	5883	19009	30828	28938	14282	11119
1-Methylhistidine	749510	651260	699330	801840	769520	465250	503410	650370	517510	866810
1-Methylxanthine	35551	57458	114950	14671	60399	49921	70044	73665	64232	41879
2'-Deoxyadenosine-5'-Monophosphate	650150	870190	824950	1085300	419850	633180	917840	1385000	511250	736110
2'-Deoxyinosine	252330	250800	199640	251910	197610	210350	341710	496740	305240	233000
2-Hydroxy-6-Aminopurine	24750000	25636000	16268000	25475000	15967000	15170000	26642000	20555000	9018200	20137000
3'-Aenylic Acid	30755000	75638000	35990000	37254000	25618000	19453000	91571000	51676000	47106000	40117000
5,6-Dihydro-5-Methyluracil	1265900	1153300	1189800	1389500	1123400	1225900	1242200	1230600	855590	1347800
5-Methylcytosine	89434	68730	69174	111100	62418	129090	100030	122340	90789	102760
5-Methyluridine	252330	359720	290650	375990	239870	374600	474280	440200	384420	588200
7-Methylxanthine	27320	24566	25245	33998	23705	22499	30933	44767	15951	26247
8-Hydroxyguanosine	7273	20885	28761	14514	9	15583	22067	11393	37810	9
Adenine	6607900	10335000	7278100	5321100	4788500	10253000	10100000	11835000	6978100	5876800
Adenosine	84279000	95083000	63803000	91537000	71324000	85389000	110920000	105540000	64243000	91400000
Cytidine	5237800	3400700	3091600	7074800	4771500	5159100	4814200	4760100	3860400	6118300
Cytidine-5-Monophosphate	11454000	12070000	16253000	11559000	8788500	9253000	14001000	12365000	8384300	12309000
Cytosine	1381400	902940	1654500	1598300	1319100	1309500	790210	1268300	1278100	910280
Deoxyguanosine	193960	187090	179760	207260	151630	252780	145750	297390	125930	172390
Guanosine	35709000	40255000	23916000	39008000	25427000	22461000	44208000	31943000	16256000	35834000
Guanosine 3',5'-Cyclic Monophosphate	9	24858	41722	37100	9	9	9	9	9	9
Guanosine Monophosphate	3936200	11417000	4368200	5926800	3129200	1994000	10655000	6357000	4107500	5617800
Nicotinic Acid Adenine Dinucleotide	162300	280240	306090	180440	140240	263870	286660	302270	106010	134110
Purine	1284600	1057000	1146300	1295800	1059200	1004300	1097500	1281100	758880	1042300
Pyrimidinefreebase	165680	123850	121460	137040	134480	107120	123710	121000	110000	109180
Thymidine	100190	104290	101430	143730	83381	154950	291610	148150	62916	151650
Thymine	2129900	3277200	2897900	3027800	2500400	2542300	2621500	3959500	3486600	3714300
Β-Nicotinamide Mononucleotide	133010	145440	107810	34819	54217	95337	72463	40400	51240	35887
3,3',5-Triiodo-L-Thyronine	68080	23130	33044	16643	11117	24668	24061	20543	6842.9	7321.8
L-Thyroxine	20906	25342	34047	15950	13690	14717	13539	17238	10176	15837
Metanephrine	18130	13745	19225	19427	16931	23326	27445	20176	16532	20524
Norepinephrine	923230	1151100	1034200	1055800	986260	1073700	1043000	966980	930020	823170
L-Carnitine	20149000	19043000	19460000	21897000	21438000	17605000	17314000	20895000	22543000	26842000
Melatonin	2786800	3354000	2534200	2557500	1357300	2556800	4969500	2542000	1683500	1727000
N-Acetyl-5-Hydroxytryptamine	131360	139040	95015	140240	108290	87541	106660	116060	47834	93603
Dl-Threitol	64473	57346	33229	59741	57193	34735	69629	38832	35654	51769
D-Mannitol	290940	231120	246750	170850	187150	227850	171060	196740	190840	217140
Maltose	401530	294180	301390	263480	64500	304670	328750	461860	9	34356
D-Glucono-1,5-Lactone	380910	365410	384020	360890	309370	390370	262790	357470	357360	386450
Gluconic Acid	101140	67932	29296	36150	28483	95257	31198	36162	94443	84184
Vitamin D3	20715	14018	20794	20551	21057	17592	19050	20196	20369	24034
L-Ascorbate	400520	377430	508340	389330	711950	429150	372360	448120	332940	384670
Pyridoxine	26157	51912	20362	9	6619.2	81382	34174	29174	53438	13511
Orotic Acid	373520	267830	367660	463330	380550	496030	386120	408190	272720	452590
Nicotinamide	296350000	235090000	257910000	293850000	254330000	239170000	263110000	276410000	202540000	243060000
4-Oxoretinol	10619	12087	12987	9	9	13715	13716	27187	8525.2	7184.7
All-Trans-13,14-Dihydroretinol	270720	518920	907750	295800	361770	368720	217330	363470	180260	359770
Nicotinuric Acid	34682	9	37991	44437	9	9	51027	67055	9	66079
Riboflavin	9412900	8957300	12004000	9794400	7029000	8656900	7825600	9598200	6684900	5924400
Trigonelline	727920	652680	558770	447590	448290	593270	686930	418680	789110	394200
5-Hydroxyindole-3-Acetic Acid	11179000	18829000	11217000	7484400	3903500	14309000	10513000	11336000	12802000	3344600
5-Hydroxytryptophol	2718700	1947200	1078000	5217600	3411300	1625600	1386200	2673900	659490	2213500
Indole-3-Acetic Acid	6482200	6545000	7136600	6165300	5479000	5587600	6063600	7172100	4912500	5647700
1,3-Diaminopropane	40455	41405	56797	53440	58202	37647	44280	62235	57305	52726
2,6-Diaminooimelic Acid	234060	217490	331560	255410	205330	216070	239490	227560	295400	210030
2-Aminoethanesulfinic Acid	876720	1005100	1059300	1676700	1102700	788590	1017800	1162900	859090	1096400
4-Guanidinobutyric Acid	46591000	36437000	36021000	46726000	31247000	24021000	37402000	10193000	43317000	18012000
5-Aminovaleric Acid	1114600	841220	1480800	786440	939990	1450900	778260	1078200	1106500	605780
6-Aminocaproic Acid	59945000	55805000	58189000	62079000	52376000	55473000	62893000	67547000	43520000	60721000
7-Methyluric Acid	1215900	1273800	1303400	1239100	1263700	1308100	1289000	1198000	1148600	1241300
Chlorogenic Acid	23456	10341	18154	7483.4	3728.5	13309	19677	38146	25904	7481.3
Creatinine	1742000	1504200	1215300	1343300	2156600	1485300	1161700	1240700	1403900	1495500
D-2-Aminobutyric Acid	18279000	17592000	20782000	19507000	16661000	19617000	17610000	19719000	15050000	17210000
Dl-2-Aminooctanoic Acid	727500	872940	499870	983600	725550	1004900	812820	914890	1025100	1267000
Dodecanedioic Aicd	31304	86850	34667	54667	22085	54444	45351	44553	40097	31025
D-Pipecolinic Acid	6077400	6803900	6135900	6223500	7452500	6002600	7611400	6344100	8301400	7884600
Guanidineacetic Acid	1167300	950200	1746400	862900	1111800	1725100	943470	1224000	1172500	675270
Hippuric Acid	1465600	1837000	3151600	3379000	1608500	2692900	5533400	7779900	2456500	4940600
Homovanillic Acid	17164000	17070000	19332000	21615000	17425000	19798000	22689000	24149000	14290000	20534000
Kinurenine	4655000	3316000	4113400	1438900	1137100	1760900	2192600	3574100	1721400	1814800
Kynurenic Acid	141560	136250	135420	144850	103460	105140	121520	145390	74047	104240
L-2-Aminobutyric Acid	18563000	17187000	20176000	19131000	16649000	18744000	18508000	23290000	15207000	16820000
L-Homoserine	20333000	19443000	24623000	22700000	19428000	23442000	25197000	24179000	27352000	27155000
Maleic Acid	4039300	3965000	4329300	5380500	3969100	4136800	4430300	5530000	6203300	4866900
N'-Formylkynurenine	78327	55843	105780	42433	28422	43977	50209	85437	23583	155730
P-Aminohippuric Acid	9	9	4773.7	5650.7	9	9	4590.9	6997	9	5945.8
Sebacate	38284	42226	33287	26313	19727	43087	27292	24138	29038	18667
Subericacid	76481	108330	115560	73185	61164	102460	71570	69334	72588	63318
Cinnamic Acid	7687200	6365200	6635000	7562500	6407000	6156100	6903100	7953700	4764300	6466900
Uric Acid	840330	998960	955920	937980	977120	1087600	596480	937810	982650	889260
Lysopc 14:0	5668300	7907500	6284100	8101500	6881600	4477700	5639600	8648800	2820300	4672700
Lysopc 16:0	327200000	355200000	375480000	285520000	284510000	283400000	386960000	365510000	280800000	255890000
Lysopc 16:1	71640000	77651000	44965000	75816000	88222000	48285000	63189000	84296000	34034000	57351000
Lysopc 18:0	391290000	456360000	473140000	280280000	285780000	379590000	456240000	441700000	350260000	269180000
Lysopc 18:1	316940000	353730000	351270000	330440000	314610000	291710000	355620000	385780000	290640000	282200000
Lysopc 18:2	57395000	79960000	86974000	40814000	41492000	43136000	74419000	81555000	50141000	40335000
Lysopc 20:1	30501000	46769000	37269000	31535000	29387000	24581000	35564000	56619000	23352000	25079000
Lysopc 20:2	24755000	36626000	39461000	18243000	18438000	18833000	30157000	44650000	18107000	16905000
Methyl Nicotinate	236330	550260	164960	113340	200390	167810	114900	323800	34513	23500
Urocanic Acid	153350	299760	222100	220900	664130	281920	238040	448490	121270	141670
Pipecolinic Acid	4031700	4090300	5453700	5586400	6079000	7722700	6131000	6884700	6412300	7961400
4-Hydroxybenzaldehyde	17519000	16118000	18709000	20755000	16476000	18781000	19385000	21847000	12114000	19088000
Taurocholic Acid Sodium Salt Hydrate	710590	679860	728860	756260	634490	648100	584570	705050	668020	649570
4-(Aminomethyl)-5-(Hydroxymethyl)-2-Methylpyridin-3-Ol	4703.2	17009	19411	6899.6	5223.6	21870	15423	17675	9	11809
Acetaminophen Glucuronide	80842	20883	42133	29435	6941.8	98051	55349	24508	35494	11828
N-Acetylglycine	78819000	112210000	82645000	99693000	90746000	82341000	99354000	113810000	123640000	136370000
Cyclic Amp	1932200	2018900	2005500	1383400	960040	1363600	1242500	1587600	686720	1077400
N6-Succinyl Adenosine	46069000	45390000	43506000	45329000	26419000	31154000	42539000	40848000	38059000	34659000
3-Hydroxyhippuric Acid	11869	20091	58751	21430	24447	24523	58075	79581	20812	40050
2-(Dimethylamino)Guanosine	510420	692730	502980	786760	555160	768450	457930	855390	478990	799590
7-Methylguanine	197140000	171440000	182320000	196010000	176970000	172780000	184710000	207750000	138180000	177800000
Β-Pseudouridine	97538	118390	69830	77482	61119	76546	65541	89330	53839	93480
L-Sepiapterin	14177	11195	7925.1	9	9	3407.5	28342	5571.9	9	9
H-Homoarg-Oh	238530	207700	234260	255390	252490	240160	227590	203070	169580	269250
Pyridoxine 5'-Phosphate	1168300	3166600	1451000	741050	343340	2601100	2102800	3341200	666340	399830
4-Hydroxyretinoic Acid	66969	71398	30387	9	14102	21693	9	14577	9	9
L-Pipecolic Acid	1699800	2000500	1518300	2614000	1577900	2250200	2504300	2225200	1040000	2503600
5'-Deoxy-5'-(Methylthio) Adenosine	10158000	10058000	8418500	10297000	9193900	3607300	7096900	11925000	5715700	9443900
Guanine	28613000	32074000	22029000	29943000	21162000	18248000	32237000	25441000	14073000	28176000
Deoxycytidine	164010	160370	210660	296430	301520	579110	9	664170	417800	434210
3-Aminoisobutanoic Acid	1245000	1068900	1152300	1207300	1294400	1148300	993210	1114900	922490	1022700
11-Cis-Retinol	10983	13099	14753	8015.2	10206	9339.2	7509.1	9463.9	6970.3	8346.3
Cys-Gly	147410	207310	132940	101840	138710	114940	202380	161720	131380	153200
Trans-Citridic Acid	19554	19054	38766	32361	35774	50898	26117	20307	29074	30839
6-Phosphogluconic Acid Trisodium Salt	7608100	6526400	6505500	8885100	7274800	6975700	8246000	6187400	7460500	6493300
Phosphoric Acid	161820000	222390000	208320000	194770000	197480000	181530000	182290000	195790000	133450000	169600000
Xanthurenic Acid	16770	58452	29477	22213	10828	64883	47982	38493	52360	12150
Cholesterol	513630	725200	698310	1012800	676440	819750	660880	649990	863150	1108900
Punicic Acid	116210	120800	127510	109100	82387	82159	107120	110900	78782	80804
2-Aminoadipic Acid	3971200	5522100	5088400	6316600	3676600	4091200	7054300	4505300	5554800	4886000
Hordenine	609050	555550	576520	589330	556330	526340	586970	661860	402230	558240
Lysopc 17:0	45305000	58851000	59538000	25216000	27573000	26953000	49546000	60245000	28123000	16616000
6-Methylmercaptopurine	61020000	50928000	54399000	59777000	52255000	51368000	55955000	62558000	38778000	53811000
Ergothioneine	1161000	1082900	554170	1118300	1273700	1177800	507350	1027800	453390	705050
Methoxyindoleacetic Acid	2078900	1881800	1848800	2040800	1338400	1380600	1793200	2085700	1068700	1395200
Sn-Glycero-3-Phosphocholine	184480000	206690000	217840000	135890000	178740000	102550000	182010000	151270000	137950000	98252000
10-Formyl-Thf	460170	471210	515200	492920	304080	195550	406710	350070	193070	258030
P-Aminobenzoate	22325	15675	25399	15112	8230.8	9	24017	13696	27083	17127
Indole	3938700	3864800	3939400	3683900	3223800	3274000	3697100	4345400	2775000	3271900
Isoquinoline	157370	112160	268000	112750	18450	21360	53071	46274	297810	45298
Piperidine	11121000	10295000	10605000	11414000	10779000	10014000	11332000	12596000	7939900	11812000
5-Aminolevulinate	1860900	1775900	1787900	1937000	1834300	1700300	1869000	2215500	1465900	1991100
2-Methylguanosine	1341500	1427600	1384200	1505800	1269500	1549400	1265800	1971500	838610	1297000
N-Hydroxy Tryptamine	3273600	2463800	865970	1854500	1473300	771060	5466400	2466200	422220	1707000
Lysopc 15:0	64634000	72449000	62427000	44815000	52908000	30561000	59971000	73014000	35070000	26476000
Lysope 18:2 (2N Isomer)	28587	27649	40174	24188	23019	28721	39594	38832	15376	15106
Lysopc 18:3	4252800	5161800	5374900	3830800	3210300	4163100	5504100	6557300	2961200	2993700
2-Hydroxycinnamic acid	42784000	42548000	51207000	52133000	44031000	48981000	55628000	58801000	36373000	51909000
DL-o-Tyrosine	66847000	64043000	75963000	81112000	63732000	69170000	82619000	89205000	56627000	78230000
trans-3-Indoleacrylic acid	11915000	11001000	11323000	10296000	7403900	7702200	9583100	12316000	5767700	7489200
Acetyl-L-carnitine	179980000	170550000	134920000	175680000	151200000	132690000	160900000	158250000	83723000	170970000
Jasmonic acid	613790	634300	745780	647090	567860	677120	730660	715090	637370	617550
Hexadecanamide	3018700	3595200	2393100	4063700	6630500	9348200	4153500	3787500	11811000	6463300
Thiamine	1470800	1601800	1603800	1195800	1662000	1077500	1282200	1475000	1330300	1043600
DL-Stachydrine	945820	920500	636710	1198200	601840	698400	781700	635560	583870	909920
L-Norleucine	8433800	7543300	7743400	7692600	6613000	6457100	7547000	8881400	5195500	6498300
DL-Carnitine	81759000	78196000	75707000	84278000	87580000	70226000	71227000	76993000	63224000	86468000
N-Acetyl-L-alanine	203580000	194660000	160600000	191660000	216760000	175530000	165060000	188730000	169570000	187000000
Indole-3-acetamide	174010	137530	191450	56669	61739	82844	150070	191360	87557	100410
15-deoxy-δ-12,14-PGJ2	80208	77967	73059	95333	59733	53921	78271	75578	87597	71787
Triethyl phosphate	186940	215050	245970	227790	257470	199610	206860	257150	245760	278550
PAF C-16	51804000	71428000	75348000	34281000	29939000	67951000	70339000	96534000	40407000	33223000
7,8-dihydro-L-Biopterin	192510	358050	168990	343500	202620	121430	254210	402950	81170	148950
δ-Valerolactam	481100	259930	437530	573240	424910	478070	394580	380510	274750	257940
N-METHYL (-)EPHEDRINE	573050	276970	447350	525610	32995	271120	392270	209330	216300	127460
alantolactone	7289.1	16322	12704	9736.9	9	9380.1	7111.7	4977.9	10268	9
Androsterone	100050	95679	99978	113720	66808	90136	107860	110990	83136	91960
3-(2-Hydroxyphenyl)propionic acid	39268	34947	37649	37825	42649	53294	40224	56956	36119	30253
Epiandrosterone	31149	17800	26223	38999	18941	23657	35092	32069	23409	31618
Oleamide	9851200	9727800	7763000	12652000	18222000	21769000	12810000	11808000	22263000	13792000
5-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide	647040	638520	275280	1023900	843790	872310	378700	902240	242730	559010
Isobutyryl carnitine	99080000	107840000	96162000	93252000	48323000	93241000	160550000	98962000	62635000	61656000
alpha-Cadinene	87104	83699	77485	65486	71176	90322	88429	103040	48956	88574
gamma-Muurolene	268440	256650	253270	245920	165740	163830	231100	289330	131300	177930
Asp-Phe methyl ester	3016900	5237900	3451200	3242700	2603000	7787600	5510500	5121500	2082600	2805800
Pterine	135600	204680	187240	226640	170460	243610	250430	325460	130100	245750
Stearidonic Acid	23638	42631	68741	32481	51006	61561	46044	26083	34514	33712
N-Alpha-acetyllysine	1816600	1105400	1782700	1189300	691250	908380	1432400	1259900	791830	853380
Ritalinic acid	211370	238530	211000	316570	340570	142260	154280	209680	173940	195380
p-Mentha-1,3,8-triene	2150500	3809300	6144600	2963800	5117100	6113500	3575000	2519600	3011500	3005000
Spermidine	6038900	5024800	5079900	9128700	5951800	6392000	9181600	8649000	4649200	11709000
1-(4-Methoxyphenyl)-2-propanone	41970	93656	151190	9	9	72755	44495	21280	167260	9
Cuminaldehyde	7436600	6015100	6505900	7516300	6114700	6037600	6481900	7649400	4403100	6403900
2-(3,4-dimethoxyphenyl)ethanamine	53836000	49561000	62626000	64562000	49334000	60074000	66826000	72861000	44974000	62589000
Anatabine	28491	33071	33330	26475	27140	29832	31844	40393	22565	32214
N-Methyl-a-aminoisobutyric acid	122380000	118620000	119900000	128280000	99003000	115970000	139660000	141180000	96292000	126860000
2-Methylbutyroylcarnitine	14782000	8945500	11011000	17512000	11321000	19744000	15136000	17539000	8629200	21721000
Isonicotinic acid	132450000	97575000	106160000	124880000	104560000	96921000	108590000	112160000	78972000	100940000
Dimethyl fumarate	24292000	19018000	21109000	19416000	18707000	17905000	22113000	21091000	14750000	17385000
beta-Cubebene	116010	70434	54844	69058	79027	110830	94229	81315	63446	86033
L-phenylalanyl-L-proline	494980	758870	650850	352500	256380	373930	679060	540130	198970	292110
LysoPE(16:1(9Z)/0:0)	220080	271150	140680	272860	409500	166690	188720	341410	102050	190360
3-Hydroxy-DL-kynurenine	48965	40075	53690	51836	32878	45084	43945	59519	45107	46420
Ethylbenzene	178090	127840	176160	141910	115950	173240	233800	347670	159800	176420
Diphenyl ether	123170	97271	104810	71298	80250	100580	88837	87140	101710	97638
Methyl cinnamate	21267	31187	34145	26463	25562	22870	13392	32914	34113	22298
Benzylcinnamate	51262	50546	44148	49560	47655	36787	58819	60378	50666	50580
Isoamyl butyrate	4588200	3650400	6894200	4659400	4655100	3656900	4274600	5134400	3850600	4191000
Ethyl?Heptanoate	6220400	5283500	6795700	3881500	5831800	3206000	4187500	4412700	3886300	5144800
Ethyl dodecanoate	2312700	2674500	2713400	2603700	2715900	2631000	2557200	2707600	2692600	2655000
1,4-Xylene	622610	461200	504610	541450	576290	449990	514980	413750	534720	559800
1,2-Dichloroethane	6177600	5669300	5671700	5922300	5767900	5275300	5406400	5024100	4809800	4579200
L- tyrosine methyl ester	669020	698030	473860	669640	580050	319430	690270	531870	361310	579680
m-Xylene	578130	429250	580270	576590	523390	500220	484090	471120	519570	515270
m-Cresol	679400	557730	660760	611870	750880	523580	589500	551440	529300	492990
2,6-Dimethylpyridine	71904	65233	70862	62836	73019	65861	69372	64029	49082	49966
2,6-Dimethylpyrazine	965420	664600	865970	727640	1032600	866150	692100	827450	707380	778440
Cyclohexanone	4897900	4011900	5491900	4702500	3869400	3191800	3869000	4208200	3160000	4282100
Butyl 3-methylbutanoate	723340	615240	682980	626650	689990	580980	613650	699670	501750	600080
Butylamine	1019700	998970	1208100	1147100	874430	1123200	1237000	1147000	1354500	1432000
2,2,2-Trichloroethanol	3666900	3079900	2736800	2654400	3485500	2800000	2790400	3760900	2704000	2894100
Methylcysteine	20116000	18741000	24028000	23043000	18250000	22647000	24829000	26626000	15377000	23204000
2-Acetylfuran	15133000	16621000	19447000	18152000	19180000	12921000	16368000	16734000	15063000	14426000
2-Acetyl-5-methylfuran	25669	61769	59708	36075	27005	29829	21724	19958	41269	23515
Benzophenone	35363	36816	42362	36367	35790	33322	36671	36394	39502	36454
TranexamicAcid	17946	14477	37477	45801	18181	23079	16436	27928	14851	89241
Triethylamine	680270	496200	595760	635980	486270	523510	537670	569040	446490	639800
Octadecanamide	45103	49344	47386	46967	52269	47987	45261	47250	49836	44878
2,6-Di-tert-butyl-4-methylphenol	877640	561010	659490	512080	454110	434460	590520	519970	421070	536100
Methyl?beta-D-galactopyranoside	725200	857190	1089100	778200	983160	1062000	868470	924120	1200100	1143700
(E)-2-Octen-1-ol	2108300	1954100	2177900	1791800	2006000	1820300	1518700	1388900	1347500	1564400
Atrazine	5580.9	4462.7	7014.9	8964.7	6437.9	7444	8532.9	7336.9	5800.2	7062.4
Naproxen	12457	5964	5819	3190	9	6372.8	5694	6245.4	9	9
2-Pentadecanone	151470	145160	152190	154340	140370	149460	142300	158630	147320	161430
Methyl dihydrojasmonate	1061000	980230	1056900	1005500	996560	999980	959480	1052900	914140	1048600
Hexyl butyrate	209290	200290	195040	220440	224750	219300	209560	217890	190900	214300
3-Hydroxy-4,5-dimethyl-2(5H)-furanone	1839100	1587800	1825400	1595800	1609200	1515100	1367900	1416100	1349100	1371000
cis-Citral	76690	88203	147530	169180	175920	99530	108230	106120	95715	157870
Methylisobutyrate	1074200	1146000	1224400	1267200	1130000	1425900	1179600	1333000	1258300	1150300
N-Nitrosodiethylamine	626450	755650	827070	858410	828050	863890	804880	935690	831090	860010
3,5-Dinitrosalicylic acid	719020	753050	741380	773510	710650	749730	743500	773550	694150	760900
3-Methylthiophene	5839300	5171500	6686400	6086800	5663200	3981100	5414200	5114300	4620500	4646200
Barbituric acid	2267800	1938100	2267100	1835500	2008600	1842800	1546100	1652500	1547500	1571900
2,4-Dichlorophenoxyacetic acid	529950	509600	523570	511450	487900	531440	539100	491860	500250	530610
o-Xylene	576370	458650	570120	565400	565270	480370	577470	475140	532320	550040
1,3-diisopropylbenzene	207290	207690	192510	196610	185210	222860	208250	224040	208480	210570
Hexyl?Acetate	27051	22667	26089	18230	17426	19874	17105	15178	20920	20457
Farnesol	10809	11162	12910	13100	10403	12341	9800.5	10177	8916	9817.4
2,4,6-Trimethylphenol	61211	58650	67880	64199	66256	66570	61540	68467	63559	68142
Terpinolene	59750	54778	61333	56974	66409	62678	59669	65384	62810	66696
alpha-Terpinene	528880	502330	490810	505540	498170	485000	486130	505510	447260	475630
3-(Methylthio)propionaldehyde	821140	815630	830930	936430	841940	738700	851170	748200	843300	738400
DL-Leucine	295690000	281590000	252960000	285210000	262640000	261150000	253800000	285920000	250340000	267260000
2-Methyl-5-nitroimidazole-1-ethanol	6899.7	10346	24818	9691.5	135820	9015.9	7228.9	41289	6030.5	25997
Glycyrrhetinic acid	3501100	6475300	6467600	7711300	3763100	2399100	3702900	9217500	2051500	4043300
9-Fluorenone	30582	28558	25373	21891	26516	30644	21281	27299	25600	33445
3-(Methylthio)-1-propanol	656750	458780	607430	673020	658450	601970	631400	496030	565720	597250
p-Menth-1-en-4-ol	58039	35151	34580	71363	61103	32266	60809	34418	58185	9
Diethyl malonate	15853	15077	17425	22860	12666	22412	20350	20431	14903	14015
Ethyl butyrate	395870	320880	534350	454230	513710	380190	644430	683780	350480	300120
2-Undecanone	880850	1779500	2139700	784430	915880	1084700	748650	792110	1356100	608730
1-DECANOL	1633500	1329000	1717400	1382300	1547600	824890	1343100	1253600	987220	1078100
10-UNDECENOIC ACID	1800500	1349400	1544000	1246000	1044300	1032600	1101800	1075600	747810	775980
Undecanal	613060	1199700	1460800	571990	607960	738220	540180	543530	882240	403390
2-Pentyl-3-phenyl-2-propenal	90310	71102	82897	78759	85687	98267	94540	88814	81539	93773
4-aminophenol	203130	192080	224160	217220	218790	201990	179620	249510	197630	197870
PYRROLIDINE	1521000	1405000	1453800	1495800	1160900	1378200	1676200	1693200	1167800	1545600
Pyrene	168400	169200	158920	171400	163280	182400	165380	165820	175590	166830
1-HYDROXYANTHRAQUINONE	6419.8	9	7488.8	4954.5	9	10157	9469.1	17134	9	5060.2
(-)-Menthone	10921000	9738800	10111000	8386600	8063000	7180500	8104900	7043800	6937800	6097700
MESITYL OXIDE	4136800	3405900	4710500	4384900	3993800	3556300	3263000	3820900	3130100	3601800
Linalyl oxide	34311	61919	52380	20748	33860	42228	32593	35869	44265	21538
2-(Methylthio)benzothiazole	20865	17713	21549	22905	25053	20002	29638	29873	38195	29989
5-METHYLFURFURAL	326640	315270	393980	467060	417110	340760	276770	415500	313400	334560
METHYL VALERATE	499470	587730	609560	412840	470490	286560	459490	336950	456320	273890
PROPYL HEXANOATE	320040	303320	453020	227030	379970	217300	302580	238080	297450	248570
1-PENTADECANOL	1041100	1092200	1030400	1002800	1148300	1069400	979240	1006300	979970	985180
Gamma-Caprolactone	125250	107730	138820	105860	131020	133010	125300	119320	121050	144050
6-Methylnicotinamide	92737000	89718000	70435000	73141000	86263000	69637000	90642000	77349000	49020000	71315000
1-Aminopropan-2-ol	1577900	972330	945430	1055100	1717000	1188200	908300	692390	773790	940760
3-Methylsalicylic acid	228160	231010	228270	203750	210080	246130	235260	213070	227120	252620
DIISOBUTYL PHTHALATE	5901700	6297200	5099800	4699800	5594500	5393600	5418400	8132800	5563500	5966400
Dibutyl phthalate	2699000	3003700	3152500	2967800	3362200	2708200	2761600	4290700	2971000	5005400
Pulegone	205670	214720	217380	202880	202500	230510	204160	197200	215050	223480
Naphthalene	2750700	2576800	2505700	2318400	2098300	1835900	1713100	1753800	1677000	1783100
ETHYL ISOBUTYRATE	492880	416220	428980	547360	493070	505100	376270	453560	578870	500660
FURFURYL ALCOHOL	526410	489520	573010	483940	444050	413400	498090	443070	451650	432460
1-Phenylethanol	24456000	17625000	17115000	12983000	14794000	11046000	12685000	11288000	8780200	8571500
Nα-Acetyl-L-glutamine	253130	290310	342830	355790	175980	274860	370830	321150	174930	213500
Choline chloride	175890000	158490000	181560000	177780000	157670000	182180000	172010000	209230000	153610000	153960000
caprate (10:0)	481790	491330	437880	485610	468770	420880	535570	447730	473770	461840
Isobutyl decanoate	1270700	1403800	1359600	1251500	1309200	1262100	1296800	1281600	1309000	1467800
glycylphenylalanine	20036000	27351000	20630000	10965000	13207000	4721400	18241000	8469700	10724000	8423000
L-Glutamic acid	58875000	61668000	67188000	70537000	58743000	68020000	75368000	74983000	62773000	64248000
proline betaine	81350000	102340000	83015000	99056000	89819000	91042000	95388000	115350000	110830000	137240000
Bisphenol propane	2865700	2981100	3062800	2807900	2789100	2912400	3038400	3216300	3105500	2950400
Vitamin E	66454	44544	72258	38912	42951	84842	73181	56485	39681	45305
N-methylalanine	778360	687080	739980	791850	697320	852650	706260	1013300	681440	753600
sphinganine	527160	626340	547830	442530	624290	557550	552130	665340	485240	591960
Glycerophosphatidylcholine	244880000	264330000	286420000	236230000	247550000	198730000	248250000	278760000	187560000	176810000
tryptophan betaine	126640	254040	165080	237800	297690	163520	141800	349400	159290	313390
O-Succinyl-L-Homoserine	29625	70855	44037	71083	79599	38528	31557	26181	40236	52285
Cytidine 5'-Diphosphocholine	4162100	9734500	6035100	6174400	7127800	3171500	8411400	6737700	9055100	10462000
N-Methyl-L-Glutamate	3496000	5295200	4201300	5917700	3172100	3783600	6714000	3905600	4124000	4531400
N-Alpha-Acetyl-L-Asparagine	96619	97008	135620	9	9	104970	88975	168590	90297	49483
Phosphocholine	8229100	5947900	6915800	5408500	5748800	4228900	4971300	4893700	2919800	3759900
Thiamine Monophosphate	2218800	2123500	2272100	2129900	1897900	2081200	1981700	2458500	1789100	1995800
2,4-Dihydroxypteridine	156200	140050	184060	164870	162840	202650	205060	199710	148730	174970
L-Methionine Sulfoximine	23355	30324	34571	33212	39902	41627	24426	37019	57610	44451
2'-Deoxycytidine 5'-Diphosphate	1881200	1622400	2474700	2122100	2743100	3346000	2354500	1822600	1751400	1840600
Lumichrome	212860	387430	288170	280980	159700	299430	233520	452290	208330	153970
L-Tryptophanamide	40636	25284	22493	33697	15793	29112	32313	19463	20019	21285
Pyridoxal	49173	30430	71387	31222	17994	73356	30964	37244	46226	46198
3-Methyladenine	28206	24364	27966	13603	18894	19436	16590	20910	21053	17825
Petroselinic Acid	4302200	4094700	3356300	5095200	6779200	8281600	4820100	4333600	7343800	5460800
Hexadecanol	57136	51942	61780	64988	61583	73794	61762	61800	51081	72054
Oleate	4190500	4282700	3550300	6128200	7278000	9140600	5012600	4553900	9055000	6103700
Deoxycorticosterone Acetate	3990.3	4668.4	3547.2	9	9	6602	7418.6	19099	9	2540.1
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name
D-Homocysteine
Glycine
L-Cystine
L-Tyrosine
L-Lysine
L-Ornithine
L-Alanine
L-Citrulline
L-Histidine
L-Methionine
L-Phenylalanine
L-Proline
L-Pyroglutamic Acid
L-Tryptophan
L-Valine
(5-L-Glutamyl)-L-Amino Acid
Cysteamine
3-Chloro-L-Tyrosine
3-Hydroxy-3-Methylpentane-1,5-Dioic Acid
3-N-Methyl-L-Histidine
5-Hydroxy-L-Tryptophan
5-Oxoproline
Asp-Phe
Beta-Alanine
Betaine
Glutathione Oxidized
Glutathione Reducedform
Histamine
L-Cystathionine
L-Cysteine
L-Dopa
L-Glutamine
L-Homocitrulline
L-Homocystine
L-Saccharopine
L-Theanine
Methionine Sulfoxide
N,N-Dimethylglycine
N6-Acetyl-L-Lysine
N-Acetylaspartate
N-Acetylcysteine
N-Acetylmannosamine
N-Acetylputrescine
N-Glycyl-L-Leucine
N-Propionylglycine
Nα-Acetyl-L-Arginine
Phenylacetyl-L-Glutamine
S-Adenosyl-L-Methionine
Serotonin
Trimethylamine N-Oxide
Urea
L-Alanyl-L-Lysine
N-Acetylhistamine
P-Coumaraldehyde
Syringic Acid
Methyl Benzoate
(3,4-Dimethoxyphenyl) Acetic Acid
Phthalic Acid
1,4-Dihydro-1-Methyl-4-Oxo-3-Pyridinecarboxamide
2-Picolinic Acid
4-Pyridoxic Acid
6-Hydroxynicotinic Acid
Acetylcholine Chloride
Choline
1,5-Diaminopentane
Putrescine
Diethanolamine
Phenethylamine
Protocatechuic Acid
Biotin
1-Methyladenine
1-Methylhistidine
1-Methylxanthine
2'-Deoxyadenosine-5'-Monophosphate
2'-Deoxyinosine
2-Hydroxy-6-Aminopurine
3'-Aenylic Acid
5,6-Dihydro-5-Methyluracil
5-Methylcytosine
5-Methyluridine
7-Methylxanthine
8-Hydroxyguanosine
Adenine
Adenosine
Cytidine
Cytidine-5-Monophosphate
Cytosine
Deoxyguanosine
Guanosine
Guanosine 3',5'-Cyclic Monophosphate
Guanosine Monophosphate
Nicotinic Acid Adenine Dinucleotide
Purine
Pyrimidinefreebase
Thymidine
Thymine
Β-Nicotinamide Mononucleotide
3,3',5-Triiodo-L-Thyronine
L-Thyroxine
Metanephrine
Norepinephrine
L-Carnitine
Melatonin
N-Acetyl-5-Hydroxytryptamine
Dl-Threitol
D-Mannitol
Maltose
D-Glucono-1,5-Lactone
Gluconic Acid
Vitamin D3
L-Ascorbate
Pyridoxine
Orotic Acid
Nicotinamide
4-Oxoretinol
All-Trans-13,14-Dihydroretinol
Nicotinuric Acid
Riboflavin
Trigonelline
5-Hydroxyindole-3-Acetic Acid
5-Hydroxytryptophol
Indole-3-Acetic Acid
1,3-Diaminopropane
2,6-Diaminooimelic Acid
2-Aminoethanesulfinic Acid
4-Guanidinobutyric Acid
5-Aminovaleric Acid
6-Aminocaproic Acid
7-Methyluric Acid
Chlorogenic Acid
Creatinine
D-2-Aminobutyric Acid
Dl-2-Aminooctanoic Acid
Dodecanedioic Aicd
D-Pipecolinic Acid
Guanidineacetic Acid
Hippuric Acid
Homovanillic Acid
Kinurenine
Kynurenic Acid
L-2-Aminobutyric Acid
L-Homoserine
Maleic Acid
N'-Formylkynurenine
P-Aminohippuric Acid
Sebacate
Subericacid
Cinnamic Acid
Uric Acid
Lysopc 14:0
Lysopc 16:0
Lysopc 16:1
Lysopc 18:0
Lysopc 18:1
Lysopc 18:2
Lysopc 20:1
Lysopc 20:2
Methyl Nicotinate
Urocanic Acid
Pipecolinic Acid
4-Hydroxybenzaldehyde
Taurocholic Acid Sodium Salt Hydrate
4-(Aminomethyl)-5-(Hydroxymethyl)-2-Methylpyridin-3-Ol
Acetaminophen Glucuronide
N-Acetylglycine
Cyclic Amp
N6-Succinyl Adenosine
3-Hydroxyhippuric Acid
2-(Dimethylamino)Guanosine
7-Methylguanine
Β-Pseudouridine
L-Sepiapterin
H-Homoarg-Oh
Pyridoxine 5'-Phosphate
4-Hydroxyretinoic Acid
L-Pipecolic Acid
5'-Deoxy-5'-(Methylthio) Adenosine
Guanine
Deoxycytidine
3-Aminoisobutanoic Acid
11-Cis-Retinol
Cys-Gly
Trans-Citridic Acid
6-Phosphogluconic Acid Trisodium Salt
Phosphoric Acid
Xanthurenic Acid
Cholesterol
Punicic Acid
2-Aminoadipic Acid
Hordenine
Lysopc 17:0
6-Methylmercaptopurine
Ergothioneine
Methoxyindoleacetic Acid
Sn-Glycero-3-Phosphocholine
10-Formyl-Thf
P-Aminobenzoate
Indole
Isoquinoline
Piperidine
5-Aminolevulinate
2-Methylguanosine
N-Hydroxy Tryptamine
Lysopc 15:0
Lysope 18:2 (2N Isomer)
Lysopc 18:3
2-Hydroxycinnamic acid
DL-o-Tyrosine
trans-3-Indoleacrylic acid
Acetyl-L-carnitine
Jasmonic acid
Hexadecanamide
Thiamine
DL-Stachydrine
L-Norleucine
DL-Carnitine
N-Acetyl-L-alanine
Indole-3-acetamide
15-deoxy-δ-12,14-PGJ2
Triethyl phosphate
PAF C-16
7,8-dihydro-L-Biopterin
δ-Valerolactam
N-METHYL (-)EPHEDRINE
alantolactone
Androsterone
3-(2-Hydroxyphenyl)propionic acid
Epiandrosterone
Oleamide
5-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazole-4-carboxamide
Isobutyryl carnitine
alpha-Cadinene
gamma-Muurolene
Asp-Phe methyl ester
Pterine
Stearidonic Acid
N-Alpha-acetyllysine
Ritalinic acid
p-Mentha-1,3,8-triene
Spermidine
1-(4-Methoxyphenyl)-2-propanone
Cuminaldehyde
2-(3,4-dimethoxyphenyl)ethanamine
Anatabine
N-Methyl-a-aminoisobutyric acid
2-Methylbutyroylcarnitine
Isonicotinic acid
Dimethyl fumarate
beta-Cubebene
L-phenylalanyl-L-proline
LysoPE(16:1(9Z)/0:0)
3-Hydroxy-DL-kynurenine
Ethylbenzene
Diphenyl ether
Methyl cinnamate
Benzylcinnamate
Isoamyl butyrate
Ethyl?Heptanoate
Ethyl dodecanoate
1,4-Xylene
1,2-Dichloroethane
L- tyrosine methyl ester
m-Xylene
m-Cresol
2,6-Dimethylpyridine
2,6-Dimethylpyrazine
Cyclohexanone
Butyl 3-methylbutanoate
Butylamine
2,2,2-Trichloroethanol
Methylcysteine
2-Acetylfuran
2-Acetyl-5-methylfuran
Benzophenone
TranexamicAcid
Triethylamine
Octadecanamide
2,6-Di-tert-butyl-4-methylphenol
Methyl?beta-D-galactopyranoside
(E)-2-Octen-1-ol
Atrazine
Naproxen
2-Pentadecanone
Methyl dihydrojasmonate
Hexyl butyrate
3-Hydroxy-4,5-dimethyl-2(5H)-furanone
cis-Citral
Methylisobutyrate
N-Nitrosodiethylamine
3,5-Dinitrosalicylic acid
3-Methylthiophene
Barbituric acid
2,4-Dichlorophenoxyacetic acid
o-Xylene
1,3-diisopropylbenzene
Hexyl?Acetate
Farnesol
2,4,6-Trimethylphenol
Terpinolene
alpha-Terpinene
3-(Methylthio)propionaldehyde
DL-Leucine
2-Methyl-5-nitroimidazole-1-ethanol
Glycyrrhetinic acid
9-Fluorenone
3-(Methylthio)-1-propanol
p-Menth-1-en-4-ol
Diethyl malonate
Ethyl butyrate
2-Undecanone
1-DECANOL
10-UNDECENOIC ACID
Undecanal
2-Pentyl-3-phenyl-2-propenal
4-aminophenol
PYRROLIDINE
Pyrene
1-HYDROXYANTHRAQUINONE
(-)-Menthone
MESITYL OXIDE
Linalyl oxide
2-(Methylthio)benzothiazole
5-METHYLFURFURAL
METHYL VALERATE
PROPYL HEXANOATE
1-PENTADECANOL
Gamma-Caprolactone
6-Methylnicotinamide
1-Aminopropan-2-ol
3-Methylsalicylic acid
DIISOBUTYL PHTHALATE
Dibutyl phthalate
Pulegone
Naphthalene
ETHYL ISOBUTYRATE
FURFURYL ALCOHOL
1-Phenylethanol
Nα-Acetyl-L-glutamine
Choline chloride
caprate (10:0)
Isobutyl decanoate
glycylphenylalanine
L-Glutamic acid
proline betaine
Bisphenol propane
Vitamin E
N-methylalanine
sphinganine
Glycerophosphatidylcholine
tryptophan betaine
O-Succinyl-L-Homoserine
Cytidine 5'-Diphosphocholine
N-Methyl-L-Glutamate
N-Alpha-Acetyl-L-Asparagine
Phosphocholine
Thiamine Monophosphate
2,4-Dihydroxypteridine
L-Methionine Sulfoximine
2'-Deoxycytidine 5'-Diphosphate
Lumichrome
L-Tryptophanamide
Pyridoxal
3-Methyladenine
Petroselinic Acid
Hexadecanol
Oleate
Deoxycorticosterone Acetate
METABOLITES_END
#END