#METABOLOMICS WORKBENCH torichristian_20240925_101623 DATATRACK_ID:5226 STUDY_ID:ST003533 ANALYSIS_ID:AN005804 PROJECT_ID:PR002174
VERSION                          	1
CREATED_ON                       	11-11-2024
#PROJECT
PR:PROJECT_TITLE                 	Nutrient intervention protects against retinal dysfunction caused by disrupted
PR:PROJECT_TITLE                 	peroxisomal fatty acid oxidation
PR:PROJECT_SUMMARY               	We performed metabolomics of Acox1 KO vs. Acox1 WT retinas to determine the
PR:PROJECT_SUMMARY               	impact of peroxisomal fatty acid deficiency on retinal metabolism during
PR:PROJECT_SUMMARY               	development.
PR:INSTITUTE                     	Boston Childrens Hospital
PR:LAST_NAME                     	Fu
PR:FIRST_NAME                    	Zhongjie
PR:ADDRESS                       	1 Blackfan Circle, Boston, MA 02114
PR:EMAIL                         	Zhongjie.Fu@childrens.harvard.edu
PR:PHONE                         	617-919-2534
PR:DOI                           	http://dx.doi.org/10.21228/M8MC1N
#STUDY
ST:STUDY_TITLE                   	Nutrient intervention protects against retinal dysfunction caused by disrupted
ST:STUDY_TITLE                   	peroxisomal fatty acid oxidation
ST:STUDY_SUMMARY                 	Dyslipidemia is a significant contributor to many eye diseases, but the lipid
ST:STUDY_SUMMARY                 	processing pathways are not fully understood. Peroxisomes oxidize very
ST:STUDY_SUMMARY                 	long-chain fatty acids and generate docosahexaenoic acid. Mutations in
ST:STUDY_SUMMARY                 	peroxisomal genes can result in severe neural retinal dysfunction. However,
ST:STUDY_SUMMARY                 	therapeutic approaches for peroxisomal diseases remain scarce. In this study, we
ST:STUDY_SUMMARY                 	found impaired retinal function and altered retinal metabolism in mice lacking
ST:STUDY_SUMMARY                 	the first enzyme of peroxisomal fatty acid oxidation (ACOX1). Supplementation of
ST:STUDY_SUMMARY                 	the depleted metabolite pyruvate or the depleted omega-3 fatty acid
ST:STUDY_SUMMARY                 	docosahexaenoic acid mitigated the progression of retinal dysfunction in Acox1
ST:STUDY_SUMMARY                 	KO mice. Nutrient intervention may therefore offer a promising therapeutic
ST:STUDY_SUMMARY                 	approach for peroxisomal diseases.
ST:INSTITUTE                     	Boston Childrens Hospital
ST:LAST_NAME                     	Fu
ST:FIRST_NAME                    	Zhongjie
ST:ADDRESS                       	1 Blackfan Circle, Boston, MA 02114
ST:EMAIL                         	Zhongjie.Fu@childrens.harvard.edu
ST:PHONE                         	6179192534
ST:SUBMIT_DATE                   	2024-09-25
#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]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	KO-1	Sample source:Retina | Treatment:KO-1	RAW_FILE_NAME=S24797
SUBJECT_SAMPLE_FACTORS           	-	KO-2	Sample source:Retina | Treatment:KO-2	RAW_FILE_NAME=S24798
SUBJECT_SAMPLE_FACTORS           	-	KO-3	Sample source:Retina | Treatment:KO-3	RAW_FILE_NAME=S24799
SUBJECT_SAMPLE_FACTORS           	-	WT-1	Sample source:Retina | Treatment:WT-1	RAW_FILE_NAME=S24794
SUBJECT_SAMPLE_FACTORS           	-	WT-2	Sample source:Retina | Treatment:WT-2	RAW_FILE_NAME=S24795
SUBJECT_SAMPLE_FACTORS           	-	WT-3	Sample source:Retina | Treatment:WT-3	RAW_FILE_NAME=S24796
SUBJECT_SAMPLE_FACTORS           	-	Blank_0	Sample source:- | Treatment:-	RAW_FILE_NAME=SQ1161_Blank_0
SUBJECT_SAMPLE_FACTORS           	-	Blank_1	Sample source:- | Treatment:-	RAW_FILE_NAME=SQ1161_Blank_1
SUBJECT_SAMPLE_FACTORS           	-	Blank_2	Sample source:- | Treatment:-	RAW_FILE_NAME=SQ1161_Blank_2
SUBJECT_SAMPLE_FACTORS           	-	Blank_3	Sample source:- | Treatment:-	RAW_FILE_NAME=SQ1161_Blank_3
SUBJECT_SAMPLE_FACTORS           	-	Blank_4	Sample source:- | Treatment:-	RAW_FILE_NAME=SQ1161_Blank_4
SUBJECT_SAMPLE_FACTORS           	-	Blank_5	Sample source:- | Treatment:-	RAW_FILE_NAME=SQ1161_Blank_5
SUBJECT_SAMPLE_FACTORS           	-	ISTD_0	Sample source:- | Treatment:-	RAW_FILE_NAME=SQ1161_ISTD_0
SUBJECT_SAMPLE_FACTORS           	-	ISTD_1	Sample source:- | Treatment:-	RAW_FILE_NAME=SQ1161_ISTD_1
SUBJECT_SAMPLE_FACTORS           	-	ISTD_2	Sample source:- | Treatment:-	RAW_FILE_NAME=SQ1161_ISTD_2
#COLLECTION
CO:COLLECTION_SUMMARY            	Acox1 KO vs. Acox1 WT retinas were collected at postnatal day P30, and 3 samples
CO:COLLECTION_SUMMARY            	were generated per group with 8 retinas pooled per sample. Samples were prepared
CO:COLLECTION_SUMMARY            	for untargeted MS-based metabolomics.
CO:SAMPLE_TYPE                   	Retina
#TREATMENT
TR:TREATMENT_SUMMARY             	Mice for metabolomics experiments were not subjected to any treatment. Acox1 KO
TR:TREATMENT_SUMMARY             	mice were compared to Acox1 WT mice.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Pooled mouse retinas were weighed out and extracted with cold methanol at a
SP:SAMPLEPREP_SUMMARY            	concentration of 10mg tissue per 1ml of methanol buffer. Samples were
SP:SAMPLEPREP_SUMMARY            	homogenized with silicon beads and then spun down. Supernatant was taken off the
SP:SAMPLEPREP_SUMMARY            	top and dried down in a speed vacuum, then reconstituted in water before a 2ul
SP:SAMPLEPREP_SUMMARY            	LC-MS injection for untargeted polar global metabolomics.
SP:SAMPLEPREP_PROTOCOL_ID        	SP002600
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Solvent A was at pH 9.0 2uL of sample were injected onto pHILIC column with a
CH:CHROMATOGRAPHY_SUMMARY        	gradient of 80% ACN dropping to 20% acetonitrile over a 30 minute period,
CH:CHROMATOGRAPHY_SUMMARY        	followed by a return and hold to 80% acetonitrile.
CH:INSTRUMENT_NAME               	Thermo Ultimate 3000
CH:COLUMN_NAME                   	SeQuant ZIC-pHILIC (150 x 2.1mm, 5um)
CH:COLUMN_TEMPERATURE            	25
CH:FLOW_GRADIENT                 	80-20%B (0-30 min), 20-80%B (30-31 min), 80-80%B (31-42 min)
CH:FLOW_RATE                     	0.1mL/min
CH:SOLVENT_A                     	100% water; 10 mM ammonium carbonate
CH:SOLVENT_B                     	100% acetonitrile
CH:CHROMATOGRAPHY_TYPE           	HILIC
#ANALYSIS
AN:LABORATORY_NAME               	Metabolomics Core Resource Laboratory
AN:ANALYSIS_TYPE                 	MS
AN:SOFTWARE_VERSION              	4.1
#MS
MS:INSTRUMENT_NAME               	Thermo Q Exactive Orbitrap
MS:INSTRUMENT_TYPE               	Orbitrap
MS:MS_TYPE                       	ESI
MS:MS_COMMENTS                   	Xcalibur, ion mode unspecified because both negative and positive ion mode were
MS:MS_COMMENTS                   	collected at the same time during the run using polarity switching
MS:ION_MODE                      	UNSPECIFIED
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	intensity
MS_METABOLITE_DATA_START
Samples	KO-1	KO-2	KO-3	WT-1	WT-2	WT-3
Factors	Sample source:Retina | Treatment:KO-1	Sample source:Retina | Treatment:KO-2	Sample source:Retina | Treatment:KO-3	Sample source:Retina | Treatment:WT-1	Sample source:Retina | Treatment:WT-2	Sample source:Retina | Treatment:WT-3	
1-(1Z-Octadecenyl)-2-(5Z_8Z_11Z_14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine					1149485.0000	11597.0000
1_2-Di(4Z_7Z_10Z_13Z_16Z_19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine	845778.0000	94964.0000	684416.0000	20758.0000	13873604.0000	5675132.0000
1_2-Di-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine	2241459.0000	6214422.0000	1690441.0000	3288448.0000	3447244.0000	2800641.0000
1_2-Diamino-2-methylpropane	9159565.0000	11572180.0000	17578420.0000	17069386.0000	9017598.0000	13881137.0000
1_2-Didocosahexaenoyl-sn-glycero-3-phosphocholine	3954093.0000	1539306.0000	3056258.0000	338751.0000	100284536.0000	25933908.0000
1_2-Dihexadecanoyl-sn-glycero-3-phosphocholine	19240782.0000	31958166.0000	10545915.0000	22108638.0000	16771346.0000	21177632.0000
1_2-Dioleoyl-sn-glycero-3-phosphoethanolamine-N_N-dimethyl					1093724.0000	
1_2-Dipentadecanoyl-sn-glycero-3-phosphocholine	1361486.0000	2103002.0000	1239460.0000	1207940.0000	1891741.0000	1734345.0000
1_2-Distearoyl-sn-glycero-3-phosphocholine	750857.0000	2044581.0000	453003.0000	1424515.0000		1267147.0000
(+)-12-methyl myristic acid		980977.0000		805450.0000	1675788.0000	191700.0000
13-Docosenamide_ (Z)-	2944067.0000	12039292.0000	3556258.0000	7561816.0000	21537384.0000	7949192.0000
13E-Docosenamide	2944067.0000	12039292.0000	3556258.0000	7561816.0000	21537384.0000	7949192.0000
1_5-Pentanediamine	1506826.0000	1880924.0000	2283493.0000	2671783.0000	970368.0000	2073281.0000
16-Phenyl tetranor prostaglandin E1		789720.0000		1185785.0000	761466.0000	40256.0000
1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine	265537.0000	1022930.0000	251410.0000	805812.0000	2673322.0000	811772.0000
1-AMINOCYCLOBUTANE CARBOXYLIC ACID		813575.0000		1117089.0000	490630.0000	
1-Aminocyclohexanecarboxylic acid	10474615.0000	11095334.0000	14810972.0000	6854506.0000	7601109.0000	13486235.0000
1H-1_2_4-Triazol-3-amine	47735.0000	56996.0000	87981.0000	55165.0000	45974.0000	58492.0000
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1^-myo-inositol)	11477.0000	15780.0000			1226968.0000	16727.0000
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine	22843.0000	75681.0000	19170.0000	38924.0000	1205190.0000	36089.0000
1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine	1341944.0000	2606008.0000	1120617.0000	2373595.0000	7276008.0000	2034474.0000
1-Hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine	233995.0000	625940.0000	104263.0000	447560.0000	6131721.0000	298273.0000
1H-Indole-4-carboxaldehyde	807469.0000	1053765.0000	4317244.0000	3838233.0000	333252.0000	1898536.0000
1-Hydroxy-2-naphthoic acid	16987856.0000	23512608.0000	28815628.0000	28348690.0000	13145813.0000	29700634.0000
1-Methyl-3-phenylpropylamine	324228.0000	290152.0000	347729.0000	380362.0000	378308.0000	328177.0000
1-Methyladenosine	2782013.0000	1885187.0000	8174334.0000	8491521.0000	873611.0000	4520874.0000
1-Methylhistamine	217979.0000	211815.0000	1253961.0000	858823.0000	351194.0000	789326.0000
1-Methylnicotinamide cation	294611.0000	189361.0000	213169.0000	237797.0000	154273.0000	215818.0000
1-Myristoyl-2-palmitoyl-sn-glycero-3-phosphocholine	506138.0000	932361.0000	476796.0000	516739.0000	4110776.0000	475156.0000
1-Myristoyl-2-stearoyl-sn-glycero-3-phosphocholine	52323.0000	90778.0000	31514.0000	66094.0000	3468607.0000	54865.0000
1-Naphthaldehyde					10777.0000	
1-Nitro-2-phenoxybenzene	8225918.0000	8001597.0000	8802165.0000	9994199.0000	6300405.0000	9568295.0000
1-Octadecanoyl-2-(4Z_7Z_10Z_13Z_16Z_19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine	6101111.0000	7052007.0000	4923431.0000	2967517.0000	34811192.0000	11102395.0000
1-Octadecanoyl-2-(4Z_7Z_10Z_13Z_16Z_19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine	2359818.0000	2115582.0000	2141400.0000	588395.0000	170779.0000	3319538.0000
1-Octadecanoyl-2-(4Z_7Z_10Z_13Z_16Z_19Z-docosahexaenoyl)-sn-glycero-3-phospho-L-serine	1773995.0000	1230103.0000	1400362.0000	379760.0000	1782956.0000	2332809.0000
1-Octadecanoyl-2-(5Z_8Z_11Z_14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1^-myo-inositol)	1154468.0000	977903.0000	830368.0000	531929.0000	627668.0000	1399389.0000
1-Octadecanoyl-2-(5Z_8Z_11Z_14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine	199830.0000	279644.0000	140996.0000	184412.0000	10569634.0000	222830.0000
1-Octadecanoyl-2-(5Z_8Z_11Z_14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine					837305.0000	
1-Octadecanoyl-2-(5Z_8Z_11Z_14Z-eicosatetraenoyl)-sn-glycero-3-phosphoserine					715385.0000	
1-Octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine	8020910.0000	20302608.0000	5146388.0000	14934549.0000	470701.0000	13035841.0000
1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine	43650.0000	171803.0000	34907.0000	130504.0000	6452970.0000	71596.0000
1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine	13720772.0000	15401187.0000	11093340.0000	4778154.0000	105185160.0000	29353666.0000
1-Palmitoyl-2-myristoyl-sn-glycero-3-phosphocholine	1133620.0000	1506141.0000	942454.0000	1041605.0000	2593879.0000	1173490.0000
1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine	489037.0000	2934350.0000	357095.0000	4133670.0000	3647151.0000	1233272.0000
1-Stearoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine	646478.0000	817813.0000	486153.0000	198597.0000		936112.0000
2_2^-Diaminodiphenyldisulfide	122151.0000	129483.0000	261006.0000	336610.0000	270367.0000	906492.0000
2_3-Dihydroxy-3-methylbutyric acid		19317.0000	22039.0000	30165.0000		21183.0000
2^_4^-Dihydroxy-2-methoxychalcone					56141.0000	
2(5H)-Furanone	1672320.0000	2399268.0000	2247489.0000	5330359.0000	3144261.0000	4138804.0000
2-Acetyl-5-(tetrahydroxybutyl)imidazole	1320044.0000	1354864.0000	1760895.0000	1741076.0000	703559.0000	1526836.0000
2-Amino-1-phenylethanol	32564462.0000	40560128.0000	60261204.0000	58397644.0000	21798954.0000	48133780.0000
2-Aminoethyl dihydrogen phosphate	1362582.0000	1626483.0000	2011142.0000	1916207.0000	398751.0000	2016577.0000
2-Aminoisobutyric acid	15472781.0000	17418182.0000	18393434.0000	5859377.0000	4300377.0000	8771619.0000
2-Benzothiazole		2296624.0000		2131148.0000	4826504.0000	
2-Benzoylbenzoic acid					92123.0000	
2-Docosahexaenoyl-1-palmitoyl-sn-glycero-3-phosphoethanolamine	1865833.0000	967403.0000	1676313.0000	343530.0000	1368741.0000	2757592.0000
2-Hexyldecanoic acid	9900743.0000	21765822.0000		10559894.0000	169067920.0000	16338432.0000
2^-Hydroxy-3^_4^_4-trimethoxychalcone	1097107.0000	1254055.0000	830826.0000	887969.0000	1288878.0000	1415578.0000
2^-Hydroxy-3_4_4^-trimethoxychalcone	1097107.0000	1254055.0000	830826.0000	887969.0000	1288878.0000	1415578.0000
2^-Hydroxy-3_4_5^-trimethoxychalcone	1097107.0000	1254055.0000	830826.0000	887969.0000	1288878.0000	1415578.0000
2^-Hydroxy-5^-methylchalcone					37535.0000	
2-Imino-4-methylpiperidine		3500152.0000				
2-Isopropylmalic acid	259391.0000	96393.0000	431681.0000			192221.0000
(2-Mercaptopropionylamino)acetic acid	2040471.0000	829187.0000	772503.0000	439169.0000	1422054.0000	2585308.0000
2-Mercaptopyridine N-oxide	34340808.0000	36275112.0000	37225652.0000	36433156.0000	27871446.0000	33664112.0000
2-Methyl-1_4-butanediol	1092826.0000	969275.0000	1036155.0000	912434.0000	1195741.0000	981033.0000
2-Methyl-1-Pyrroline	3634852.0000	3566314.0000	3273909.0000	2509432.0000	1872050.0000	3932671.0000
2-methyl-3-Pyrimidin-2-yl-Propionic Acid	59815.0000	82542.0000	124621.0000	117222.0000	44341.0000	92909.0000
2-Methylbenzoic acid	798996.0000	725900.0000	1112849.0000	964280.0000	252502.0000	841730.0000
2-Methylbutyroylcarnitine	1676519.0000	2420976.0000	3298629.0000	9734254.0000	4098749.0000	5719546.0000
2-Phenylbutyramide				78286.0000		
2-Pyridylacetic acid	1285441.0000	839378.0000	295019.0000	262812.0000	79036.0000	107348.0000
2-Pyrimidine Acetic Acid		162165.0000	2087075.0000	4112386.0000		139039.0000
2-Pyrrolidinone	63388676.0000	59352792.0000	61989112.0000	60232264.0000	50085560.0000	59706244.0000
3_2^_4^_5^_6-Pentamethoxyflavone	485250.0000	561523.0000	1268015.0000	325439.0000	86540.0000	573768.0000
3-(2-Hydroxyethyl)indole	384791.0000	416567.0000	1980916.0000	1922276.0000	141847.0000	770211.0000
3_5-Dicarbethoxy-1_4-dihydrocollidine					12828.0000	
3-Acetoxypyridine	1285441.0000	839378.0000	295019.0000	262812.0000	79036.0000	107348.0000
(3-amino-1H-1_2_4-triazol-5-yl)methanol	36125.0000				69309.0000	
3-AMINOBENZAMIDE	884036.0000	1160042.0000	2923219.0000	972155.0000		1189783.0000
3-Aminobenzenethiol	201021.0000	208635.0000	291788.0000	227603.0000	182129.0000	162900.0000
3-Aminobenzoic acid	168553.0000	60479.0000	21601.0000	35522.0000		54930.0000
3-Carboxypropyl trimethylammonium	64861004.0000	58718216.0000	61354224.0000	71742680.0000	45943312.0000	69946680.0000
(3-Carboxypropyl)trimethylammonium cation	64861004.0000	58718216.0000	61354224.0000	71742680.0000	45943312.0000	69946680.0000
3-Cyano-7-ethoxycoumarin	8225918.0000	8001597.0000	8802165.0000	9994199.0000	6300405.0000	9568295.0000
3-Furoic acid	2337536.0000	2782149.0000	3125877.0000	2922946.0000	1167870.0000	4198196.0000
3-Hydroxykynurenine	2578156.0000	1019344.0000	2373088.0000	2742474.0000	528009.0000	6891402.0000
3-(N-Morpholino)-2-hydroxypropane sulfonic acid		360531.0000				678486.0000
3-Pyridinecarboxamide_ 1_6-dihydro-1-methyl-6-oxo-	3272080.0000	4676630.0000	5597520.0000	1541912.0000	584240.0000	1882884.0000
3-Pyridylacetic acid	1285441.0000	839378.0000	295019.0000	262812.0000	79036.0000	107348.0000
3-Sulfinoalanine	639731.0000	2325885.0000	365381.0000	2851730.0000	2954812.0000	781819.0000
3-Ureidopropionic acid	973973.0000	669987.0000	1066108.0000	544866.0000	103224.0000	301574.0000
4-(2-Hydroxyethyl)piperazine-1-ethanesulfonic acid	15833813.0000	19781180.0000	36953916.0000	17493932.0000	8309864.0000	51390972.0000
4_4^-Sulfonylbisphenol	12634138.0000	16224635.0000	18488850.0000	16697830.0000	10533165.0000	14227597.0000
4-Aminobenzoic acid	264986592.0000	238332720.0000	218387920.0000	110362504.0000	102282936.0000	167041728.0000
4-(Aminomethyl)benzoic acid	134948.0000	247154.0000	153744.0000	117277.0000	64487.0000	321230.0000
4-Aminomethylindole	157497.0000	295136.0000	271623.0000	203376.0000	93269.0000	183222.0000
(4E_7E_10Z_13E_16E_19E)-docosa-4_7_10_13_16_19-hexaenoic acid	599340.0000	776081.0000	380901.0000	85114.0000	39901812.0000	1719198.0000
4-Ethynylaniline	809104.0000	1445446.0000	2490980.0000	2857307.0000	1781304.0000	1935577.0000
4-Formylbenzonitrile	607295.0000	813008.0000	471709.0000	534667.0000	520556.0000	740033.0000
4-Guanidinobutanoic acid	24343020.0000	27278582.0000	23300508.0000	24326880.0000	13211772.0000	22884682.0000
(.+/-.)4-HDoHE	73354.0000	973466.0000	71672.0000	635780.0000	788712.0000	117267.0000
4-Hydroxy-7-trifluoromethyl-3-quinolinecarboxylic acid	3397658.0000	3259557.0000	5290436.0000	6182566.0000	2656996.0000	3695536.0000
4-Hydroxybenzaldehyde	3867901.0000	4987718.0000	4639508.0000	4483238.0000	1930685.0000	3154978.0000
4-Hydroxybutanoic acid lactone	74713888.0000	68307616.0000	72546176.0000	70267424.0000	57563920.0000	69318080.0000
4-Hydroxyisoleucine	1136012.0000	1139121.0000	1343127.0000	1344728.0000	1007255.0000	1677776.0000
4-Imidazoleacrylic acid		4529508.0000	43739484.0000	90939624.0000		4375756.0000
4-Methyl-1H-pyrazole	657357.0000	714123.0000	961889.0000	563134.0000	520031.0000	666021.0000
4-Nitrobenzoic acid	10385928.0000	13557459.0000	13125399.0000	15525197.0000	6987618.0000	12131560.0000
4-Nitrobenzylamine	3272080.0000	4915106.0000	5597520.0000	1541912.0000	584240.0000	1882884.0000
4-Pyrimidine Methanamine (hydrochloride)	5377971.0000	5477281.0000	7396268.0000	5663208.0000	2733017.0000	5802904.0000
5-Aminoimidazole-4-carboxamide	1678826.0000	1693421.0000	1865252.0000	1579407.0000	1122253.0000	1675256.0000
5-Azacytosine				39062.0000		
5^-Deoxy-5^-<WBR>(methylthio)adenosine	189779.0000	294061.0000	172324.0000	304494.0000	1067788.0000	200006.0000
5-L-Glutamyl-L-alanine	661024.0000	842410.0000	1091472.0000	1013059.0000	509133.0000	1404481.0000
5-trans U-44069					14476218.0000	577157.0000
5(Z)_8(Z)_14(Z)-Eicosatrienoic Acid	96579.0000	431102.0000	55609.0000	48237.0000	2033996.0000	193071.0000
6-Aminocaproic acid	20520046.0000	20053902.0000	8226009.0000	12486624.0000	12756105.0000	20105200.0000
6-Fluoro-4-hydroxycoumarin		30157.0000		93686.0000	43436.0000	
6-Mercaptopurine	1277632.0000	1122722.0000	1349444.0000	1522524.0000	784585.0000	1083093.0000
6-Methoxychromanone		75947.0000		120302.0000	84584.0000	
6-Methylthiochromanone		21183.0000				
7-Methylguanine	1015302.0000	1176608.0000	4784938.0000	3069618.0000	325427.0000	1786143.0000
8_11-eicosadiynoic acid	532837.0000	1216763.0000	382140.0000	114285.0000	32882364.0000	1280212.0000
8-Hydroxy-2^-deoxyguanosine	2029022.0000	1955158.0000	2020881.0000	1671259.0000	761033.0000	2284217.0000
8-Hydroxyguanosine	3359496.0000	3429656.0000	3550698.0000	2844780.0000	1830753.0000	3848356.0000
8-methyl Nonanoic acid	2105685.0000	1894319.0000	2133065.0000	1995584.0000	1375783.0000	2546633.0000
9-Octadecenamide_ (Z)-					1958250.0000	107038.0000
Acamprosate		1046270.0000		1336637.0000	1102167.0000	
Acetylcholine cation	7654304.0000	9055054.0000	10646717.0000	7328048.0000	2034950.0000	6373119.0000
Acetyl-DL-carnitine	151934048.0000	202099392.0000	198664096.0000	454204000.0000	282643264.0000	368170720.0000
Aconitic acid	2441169.0000	3429146.0000	3054961.0000	2504944.0000	2690636.0000	4706193.0000
Adenine	45315352.0000	45912832.0000	64952608.0000	53925128.0000	22629442.0000	47896464.0000
Adenine_ N6-methyl	312704.0000	207345.0000	1153650.0000	1256547.0000	104369.0000	551054.0000
Adenosine_ 5^-S-methyl-5^-thio-	2023191.0000	1948430.0000	295327.0000	614536.0000	1825750.0000	914324.0000
AG-494	919827.0000	803301.0000	1131188.0000	1147316.0000	668805.0000	966779.0000
AICAR	253131.0000	246355.0000	194328.0000	176870.0000	178564.0000	173792.0000
Ala-Ala-Lys		17441.0000	22499.0000		932461.0000	18962.0000
Ala Gly Glu	5435070.0000	6897723.0000	5883863.0000	8039714.0000	16024925.0000	7284733.0000
Ala-Pro	398281.0000	399202.0000	519859.0000	561539.0000	575393.0000	937913.0000
Ala-Trp-OH	200929.0000	352389.0000	638792.0000	1363380.0000	372531.0000	1152221.0000
ALBIZZIINE	1457970.0000	1524781.0000	1653640.0000	1817432.0000	1295357.0000	1838621.0000
Alpha-D-Fucose	203341.0000	201126.0000	342673.0000	1247679.0000	921108.0000	1262619.0000
.alpha.-D-Mannose 1-phosphate	383782.0000	822448.0000	1435730.0000	1050990.0000	139916.0000	1220424.0000
Argininosuccinic acid	993387.0000	1536885.0000	1640940.0000	1998393.0000	553786.0000	1168840.0000
Asn Asp Phe	550414.0000	613938.0000	908316.0000	916131.0000	264853.0000	667720.0000
Asn Gln Gln	2806684.0000	3067702.0000	4714478.0000	5762254.0000	1750930.0000	3730606.0000
Asn Glu	1577986.0000	1330006.0000	3023254.0000	3634554.0000	833099.0000	1649259.0000
Asn-Ser-OH	613896.0000	893518.0000	942335.0000	813529.0000	713260.0000	678439.0000
Asp Gln	1577986.0000	1330006.0000	3023254.0000	3634554.0000	833099.0000	1649259.0000
Benzaldehyde_ 2-hydroxy-4-methoxy-	2498881.0000	2356338.0000	2111054.0000	1017381.0000	1314449.0000	1137913.0000
Benzamidine	52976.0000	71876.0000	91029.0000	90062.0000	22916.0000	20238.0000
Benzhydrol	59815.0000	82542.0000	124621.0000	117222.0000	44341.0000	92909.0000
Benzoic acid_ 2_6-dihydroxy-	155532.0000	94866.0000	99320.0000	131067.0000	83686.0000	178317.0000
Benzoic acid_ 2-fluoro-	113373.0000	82628.0000	100354.0000	101256.0000		120287.0000
Benzoic acid_ 3-amino-	264986592.0000	238332720.0000	218387920.0000	110362504.0000	102282936.0000	167041728.0000
Benzyl alcohol	1357230.0000	1779970.0000	1635711.0000	1563724.0000	723763.0000	1045036.0000
.beta.-Alanine	2958961.0000	3555436.0000	3786002.0000	2004804.0000	1062994.0000	1837109.0000
.beta.-D-Glucopyranose_ 1_6-anhydro-	1262423.0000	960082.0000	812941.0000	1401361.0000	833642.0000	1326751.0000
beta-D-Glucosamine	14115695.0000	14167230.0000	16604482.0000	20445984.0000	11013522.0000	15880559.0000
Betaine	198211936.0000	169588608.0000	218056416.0000	245294448.0000	171937184.0000	276299648.0000
Betaine aldehyde cation	912376.0000	1114136.0000	1158191.0000	3131702.0000	1518152.0000	2121618.0000
.beta.-Nicotinamide adenine dinucleotide	962915.0000	1058337.0000	1158439.0000	1039336.0000	746480.0000	952936.0000
Bethanechol cation	83713.0000	137303.0000	115598.0000	127466.0000	89666.0000	115488.0000
Bicyclo[2.2.1]heptane-2-methanol		1068063.0000		853464.0000	1696678.0000	388976.0000
Butanoic acid_ 2-amino-_ (S)-	15472781.0000	17418182.0000	18393434.0000	5859377.0000	4300377.0000	8771619.0000
Butyryl-L-carnitine	3137826.0000	5203042.0000	5092631.0000	14441296.0000	10769900.0000	13289551.0000
CAY10410	52250.0000	297506.0000	40332.0000	216777.0000	3192214.0000	508326.0000
Chlorpropamide		15456.0000		10734.0000		
Choline cation	250085456.0000	265376624.0000	314260768.0000	257386352.0000	223394336.0000	335711296.0000
Chrysin	521459.0000	652569.0000	1239336.0000	1032894.0000	726659.0000	978661.0000
cis-4_7_10_13_16_19-Docosahexaenoic acid	2980120.0000	4441874.0000	1961059.0000	603914.0000	61476524.0000	5856138.0000
Citraconic acid	3963111.0000	4336200.0000	5503516.0000	6068136.0000	2782014.0000	4798532.0000
Citric acid	16596185.0000	19727400.0000	22924320.0000	21358352.0000	8404545.0000	29851286.0000
Citrulline	213383.0000	434298.0000	615427.0000	452393.0000	118570.0000	314660.0000
Clomazone	3956065.0000	941657.0000	2268299.0000	3176519.0000	436089.0000	6854004.0000
CMPF		140980.0000		210965.0000	103179.0000	
Coniferyl alcohol		56994.0000				73344.0000
Creatine	1823434880.0000	1826901888.0000	1985088256.0000	1894291456.0000	1738238080.0000	1826491648.0000
Creatinine	16037137.0000	15549414.0000	16182706.0000	15013106.0000	15242387.0000	15837283.0000
Cumylamine		192833.0000				217138.0000
Cyanuric acid	206355.0000	513107.0000	598285.0000	869561.0000	370662.0000	775528.0000
CYCLOLEUCINE	20527238.0000	19620552.0000	18172554.0000	13999119.0000	10726144.0000	22156046.0000
Cystamine				1012923.0000	1314449.0000	
Cytarabine	3606487.0000	3257731.0000	3348811.0000	2635758.0000	2073114.0000	3710059.0000
Cytidine	8413028.0000	7277224.0000	9655520.0000	7143454.0000	6099216.0000	7563332.0000
Cytidine 5^-diphosphocholine	1455050.0000	1763271.0000	1810087.0000	1600827.0000	865131.0000	1770111.0000
Cytidine_ 5-methyl-	3133854.0000	2969176.0000	8471678.0000	11954021.0000	1953411.0000	4288508.0000
Cytosine	35014400.0000	33096614.0000	37066748.0000	30820302.0000	25038976.0000	38523212.0000
Dapsone	31752.0000	198662.0000	19198.0000		96332008.0000	10356534.0000
D-Arabinono-1_4-lactone	1134019.0000	1032101.0000	1270687.0000	1029795.0000	554600.0000	1144824.0000
Dehydroascorbic acid	1440132.0000	492715.0000	1801129.0000	290744.0000	61373.0000	882779.0000
.delta.-Valerolactam	3166706.0000	3651426.0000	3410228.0000	3937167.0000	2922143.0000	4726698.0000
Desmethylketamine	23337012.0000	10779836.0000	20369906.0000	24692442.0000	5127457.0000	56106356.0000
D-Glucarate	1825859.0000	2296938.0000	1459468.0000	2517828.0000	1303110.0000	2033403.0000
D-Glucosamine	3946164.0000	3626762.0000	4744174.0000	9807104.0000	5406056.0000	5116067.0000
D-Glucosamine 1-phosphate	392137.0000	798867.0000	271720.0000	1546582.0000	852713.0000	279798.0000
Diacetyl	74713888.0000	68307616.0000	72546176.0000	70267424.0000	57563920.0000	69318080.0000
DICHLOROPHENE	1808281.0000	1451525.0000	1940975.0000	1853404.0000	574280.0000	1828363.0000
Diethylstilbestrol	65469.0000	661832.0000	37900.0000		281401248.0000	38130964.0000
Diglycolic acid	1606547.0000	1320500.0000	1129368.0000	445802.0000	689512.0000	542836.0000
Dihydralazine	1013042.0000	652858.0000	651449.0000	993360.0000	686819.0000	1504709.0000
Dihydro Isorescinnamine	139713.0000	866694.0000	90993.0000	391759.0000	3894895.0000	466902.0000
Dihydroxyacetone phosphate	1340434.0000	1498471.0000	2702742.0000	2697354.0000	712781.0000	1998580.0000
Diisopropylethylamine	6821432.0000	10977503.0000	9420387.0000	4379019.0000	8159436.0000	15450457.0000
DIMETHYL 4_4-o-PHENYLENE-BIS (3-THIOPHANATE)	3027601.0000	2656180.0000	2751905.0000	2480285.0000	2263998.0000	2650872.0000
Dimethylglycine	14340926.0000	14140642.0000	15668986.0000	16451137.0000	10608565.0000	16379498.0000
Diosmin	4874625.0000	4333251.0000	4374802.0000	4282012.0000	2197286.0000	4853188.0000
DL-2_3-Diaminopropionic acid	8513690.0000	8015267.0000	7954138.0000	7251083.0000	6619788.0000	8788480.0000
DL-2_4-Diaminobutyric acid	5881042.0000	6363206.0000	6568070.0000	6345078.0000	5235373.0000	6589268.0000
DL-2-Aminoadipic acid	850669.0000	855850.0000	824894.0000	2130432.0000	2110572.0000	3161697.0000
DL-2-Methylglutamic acid	1418877.0000	1282899.0000	715830.0000	1603609.0000	3401827.0000	3866091.0000
D-Lactic acid	1449309.0000	1864652.0000	2069468.0000	2155500.0000	1136715.0000	2178012.0000
DL-.beta.-Leucine	20520046.0000	20053902.0000	8226009.0000	12486624.0000	12756105.0000	20105200.0000
DL-Homocysteine_ S-ethyl-	930295.0000	1939363.0000	1711766.0000	818474.0000	445782.0000	1235980.0000
DL-Methionine sulfoxide	1746105.0000	5566876.0000	3068178.0000	16391420.0000	5728923.0000	2120994.0000
DL-Octopamine	9958172.0000	12696523.0000	12587701.0000	11261411.0000	5263902.0000	8846684.0000
DL-Phenylalanine	37370844.0000	42962572.0000	66869308.0000	61232364.0000	23053372.0000	50725884.0000
DL-Propargylglycine	754034.0000	1077174.0000	2117008.0000	1430269.0000	1015710.0000	1681532.0000
DL-Tryptophan	9898965.0000	11333985.0000	40889780.0000	36248420.0000	4280373.0000	17469360.0000
D-Lyxose	1444925.0000	1626393.0000	2908880.0000	2356406.0000	975862.0000	2348611.0000
D-(+)-Malic acid	90565824.0000	89031256.0000	114718808.0000	101520656.0000	57668976.0000	85858128.0000
D-Mannosamine	3946164.0000	3626762.0000	4744174.0000	9807104.0000	5406056.0000	5116067.0000
D-Mannose 6-phosphate	383782.0000	822448.0000	1435730.0000	1050990.0000	139916.0000	1220424.0000
D-myo-Inositol-4-phosphate	825511.0000	605934.0000	794380.0000	667695.0000	887828.0000	1391179.0000
DNOC	1867700.0000	1903241.0000	2903525.0000	3973731.0000	1310455.0000	2130189.0000
D-Pipecolinic acid	3128157.0000	2266024.0000	3972860.0000	988963.0000	1565280.0000	3077329.0000
D-Proline	146207536.0000	149957648.0000	182346864.0000	188557152.0000	110387424.0000	163845744.0000
D-Pyroglutamic acid	1814737.0000	1552312.0000	1893115.0000	1884669.0000	898694.0000	1881728.0000
D-Quinovose	203341.0000	201126.0000	342673.0000	1247679.0000	921108.0000	1262619.0000
Drazoxolon	1226094.0000	600176.0000	1671396.0000	753951.0000	267541.0000	2112212.0000
D-(+)-Ribonic acid .gamma.-lactone	4015841.0000	3731883.0000	4719889.0000	4999964.0000	3092928.0000	3760500.0000
D-Ribose 5-phosphate	1495044.0000	1175142.0000	926754.0000	1901652.0000	588520.0000	194048.0000
D-Saccharic acid	2745889.0000	2960000.0000	1974981.0000	3179170.0000	1112840.0000	2530038.0000
D-Tryptophan	9898965.0000	11333985.0000	40889780.0000	36248420.0000	4280373.0000	17469360.0000
Dulcitol	2072707.0000	2438768.0000	2987216.0000	3975747.0000	1971538.0000	3252148.0000
Ectoine	11429320.0000	12097895.0000	13691071.0000	9845019.0000	9833097.0000	15665024.0000
Embelin	173545.0000				31613592.0000	1863044.0000
ensulizole	723430.0000	534954.0000	443900.0000	790904.0000	605359.0000	1155730.0000
Ergothioneine	612957.0000	515882.0000	1402552.0000	946758.0000	446422.0000	1121059.0000
ethyl 6_7-dimethoxy-4-oxo-2_3-dihydro-1H-naphthalene-2-carboxylate		68362.0000		99355.0000	899887.0000	1216866.0000
Ethyl hydrogen sulfate	7255712.0000	8068746.0000	9520072.0000	7362952.0000	3946491.0000	7687437.0000
Ethyl imidazole-2-carboxylate	1201001.0000	1350447.0000	886037.0000	893511.0000	258309.0000	730760.0000
Fenbufen		42458.0000		96608.0000	55748.0000	545556.0000
Formetanate		15446.0000				
Fumaric acid	10217955.0000	9549844.0000	12243857.0000	11264715.0000	6661115.0000	9585690.0000
.gamma.-Aminobutyric acid	210155552.0000	192691504.0000	206141808.0000	200419408.0000	168283552.0000	199937392.0000
.gamma.-D-Glutamylglycine	4798280.0000	7090862.0000	8366472.0000	5951524.0000	5537614.0000	11041859.0000
Genipin		47485.0000		46986.0000	30344.0000	
Gluconic acid	3027225.0000	4853942.0000	4855358.0000	6403429.0000	2230640.0000	3335425.0000
Glutathione	401571.0000	31372.0000	874922.0000	53683.0000		59713.0000
Glutathione_ oxidized	4795054.0000	4671384.0000	5173688.0000	8057254.0000	2268981.0000	2842190.0000
glyceraldehyde-3-phosphate	1340434.0000	1498471.0000	2702742.0000	2697354.0000	712781.0000	1998580.0000
Glyceric acid	605920.0000	559192.0000	436241.0000	602018.0000	1499061.0000	857791.0000
Glycerophosphocholine	462649536.0000	416135808.0000	630237824.0000	767938560.0000	370900800.0000	487141728.0000
Glycine	4714652.0000	4545934.0000	4922308.0000	3707044.0000	3783534.0000	5476358.0000
Glycyl-L-4-Hydroxyproline	4099703.0000	5222201.0000	5355668.0000	4664585.0000	4320067.0000	5737876.0000
Gly-Pro	777147.0000	762239.0000	1065775.0000	668164.0000	397463.0000	763669.0000
Guanidineacetic acid	1803490.0000	1310516.0000	1245684.0000	1403503.0000	2373130.0000	2522368.0000
Guanidylic acid (guanosine monophosphate)			1001697.0000	589621.0000	80027.0000	89093.0000
Guanine	135636480.0000	120537392.0000	114443744.0000	61003188.0000	75146000.0000	67276424.0000
Guanosine	47387064.0000	48626220.0000	49462884.0000	43393388.0000	31418424.0000	53998096.0000
GUVACINE	1137081.0000	1152830.0000	1121905.0000	1227260.0000	1106189.0000	1144315.0000
Heptadecasphing-4-enine		150334.0000	58378.0000		1909359.0000	69360.0000
Hexanedioic acid_ 2-amino-	4594300.0000	3828503.0000	2778708.0000	5287519.0000	8262982.0000	9806373.0000
HYDROXYCITRIC ACID	2256085.0000	3352395.0000	1990442.0000	4176184.0000	2773152.0000	2454987.0000
Hydroxyphenyllactic acid	1538312.0000	1846662.0000	1857013.0000	1241656.0000	342855.0000	1011612.0000
Hypotaurine	396711.0000	668055.0000	1838922.0000	2040467.0000	840320.0000	994540.0000
Hypoxanthine	357557568.0000	362075712.0000	374988352.0000	362881632.0000	244655312.0000	348914272.0000
Ile Glu His Lys	186782.0000	600534.0000	111177.0000	142898.0000	6196744.0000	650960.0000
Ile-Thr	565584.0000	552247.0000	379250.0000	311910.0000	1202753.0000	383714.0000
Iloprost	38320.0000	943377.0000	23527.0000	405764.0000	925202.0000	95625.0000
Indole	809104.0000	1445446.0000	2490980.0000	2056382.0000	1781304.0000	1935577.0000
INDOLE-3-CARBINOL				67436.0000		
Inosine	128788520.0000	137625248.0000	150518720.0000	148843488.0000	93319712.0000	134138864.0000
Isocaproic acid		2028594.0000		2223102.0000	2049153.0000	868744.0000
Isocitrate	2745889.0000	2960000.0000	1974981.0000	3179170.0000	1112840.0000	2530038.0000
Isolauric acid	893792.0000	701512.0000	899830.0000	1277638.0000	3861568.0000	1381754.0000
Isonicotinic acid					3524188.0000	629781.0000
Isorhamnetin 3-glucoside	1367297.0000	1169137.0000	1469294.0000	1433551.0000	834683.0000	1348466.0000
Itaconic acid	3963111.0000	4336200.0000	5503516.0000	6068136.0000	2782014.0000	4798532.0000
Kavain_ DL-	45931.0000	74539.0000	66907.0000	68037.0000	75739.0000	82547.0000
L-2-Aminoadipic acid	4594300.0000	3828503.0000	2778708.0000	5287519.0000	8262982.0000	9806373.0000
Lactic acid	7642512.0000		6124514.0000	6421610.0000	10579236.0000	25760950.0000
L-Alanyl-.beta.-alanine	1722906.0000	594883.0000	421731.0000	694370.0000	475367.0000	830527.0000
L-Arginine	1819779.0000	2038878.0000	1319827.0000	1139961.0000	620726.0000	1058051.0000
L-Asparagine	2957553.0000	2779117.0000	2129676.0000	2177302.0000	2173704.0000	2898278.0000
L-Aspartic Acid	42781776.0000	40795848.0000	40770400.0000	43291004.0000	30851696.0000	45303224.0000
Lauric acid	893792.0000	701512.0000	899830.0000	1277638.0000	3861568.0000	1381754.0000
L-.beta.-Homoserine	8803665.0000	8087588.0000	9292535.0000	9607797.0000	7619152.0000	10504479.0000
L-Carnitine	367471712.0000	425916256.0000	456246880.0000	970744960.0000	521386624.0000	726805952.0000
L-Carnosine	968334.0000	1321068.0000	377093.0000	450697.0000	1330232.0000	1092716.0000
L-Citrulline	12113700.0000	16917254.0000	17932594.0000	14122734.0000	7921754.0000	13386526.0000
L-Cystine	278656.0000	465896.0000	2189234.0000	227533.0000	212347.0000	4908658.0000
L-Fucitol	1592727.0000	1858776.0000	8100492.0000	7622418.0000	597874.0000	3140764.0000
L-.gamma.-Glutamyl-L-glutamic Acid	25616594.0000	25836342.0000	40805136.0000	36486568.0000	17509594.0000	33566264.0000
L-Glutamate	127948192.0000	128088632.0000	137952720.0000	150140832.0000	98813744.0000	144153632.0000
L-Glutamic acid	135204064.0000	132712272.0000	142961264.0000	156168032.0000	118821816.0000	154130656.0000
L-Glutamine	270154368.0000	292640800.0000	322023936.0000	312242240.0000	252845648.0000	325853152.0000
L-(+)-Gulose	535182.0000	527944.0000	1220439.0000	1398943.0000		1669952.0000
L-Histidine	18189642.0000	19382634.0000	26114354.0000	19824944.0000	9460612.0000	19845700.0000
L-Histidine_ 1-methyl-	1293474.0000	1510643.0000	1511820.0000	1760176.0000	469259.0000	1545757.0000
L-Histidine_ 3-methyl-	7290031.0000	8444501.0000	8238856.0000	8607546.0000	3781108.0000	9902008.0000
L-Homocysteic acid	3020548.0000	3637849.0000	4959666.0000	4774570.0000	1650112.0000	3344204.0000
L-Homoserine	865337.0000	1413742.0000	1552358.0000	1404656.0000	1340189.0000	1037400.0000
L-Iditol	2072707.0000	2438768.0000	2987216.0000	3975747.0000	1971538.0000	3252148.0000
Linoleic acid	167198.0000	354807.0000	116093.0000	155283.0000	5020376.0000	292306.0000
L-Isoleucine	3671024.0000	4967982.0000	6911118.0000	7001884.0000	3844840.0000	5644468.0000
L-Lactic acid	1357256.0000	1751678.0000	1935841.0000	2087552.0000	1088842.0000	2148127.0000
L-Leucine	18680308.0000	23206750.0000	31808064.0000	32509344.0000	18038768.0000	27696592.0000
L-Lysine	103693.0000	101948.0000	87871.0000	123693.0000	123062.0000	191130.0000
L-Malic acid	90565824.0000	89031256.0000	114718808.0000	101520656.0000	57668976.0000	85858128.0000
L-Methionine	33262732.0000	34686124.0000	54991032.0000	47195528.0000	21527154.0000	41758892.0000
L-Pipecolic acid	67412.0000	60345.0000	55445.0000	99075.0000	58628.0000	81324.0000
L-Proline	146207536.0000	149957648.0000	182346864.0000	188557152.0000	110387424.0000	163845744.0000
L-Saccharopine	472691.0000	605389.0000	394468.0000	1649973.0000	469262.0000	1544621.0000
L-Serine	3208998.0000	2572473.0000	3879147.0000	3632276.0000	2741894.0000	3477907.0000
L-Threonine	8803665.0000	8087588.0000	9292535.0000	9607797.0000	7619152.0000	10504479.0000
L-Tryptophan	17963082.0000	20206628.0000	68927000.0000	62064968.0000	8041332.0000	29884654.0000
L-Tyrosine	8884557.0000	11669111.0000	11425312.0000	10543638.0000	4916451.0000	7921318.0000
L-Valine	19097606.0000	24235072.0000	35088900.0000	34401932.0000	18534550.0000	27337314.0000
Lys His Ile Glu Glu	92771.0000	594386.0000	67089.0000	236768.0000	2433682.0000	333195.0000
Lyso-PC(16:0)	863133.0000	4973939.0000	488581.0000	4563126.0000	7631888.0000	1934352.0000
Maleic acid	10217955.0000	9549844.0000	12243857.0000	11264715.0000	6661115.0000	9585690.0000
Medazepam	1120969.0000	277324.0000	599988.0000	817330.0000	162724.0000	2111978.0000
Mesaconic acid	1824571.0000	2382754.0000	2273533.0000	1714207.0000	1933592.0000	3365852.0000
METHACHOLINE	51679720.0000	70267784.0000	74901296.0000	45537616.0000	29763440.0000	63938236.0000
Methyl 1-aminocyclopropanecarboxylate	2048230.0000	1558370.0000	1157725.0000	2301033.0000	1306265.0000	2587005.0000
Methyldopa	15608182.0000	17652366.0000	12898652.0000	15843629.0000	15939798.0000	8833699.0000
Metobromuron	84378.0000	2248031.0000	51696.0000	1038700.0000	2512383.0000	976224.0000
Mevalonic acid	1487702.0000	1708377.0000	1865197.0000	1738962.0000	1444160.0000	1780903.0000
Mexiletine	850673.0000	848183.0000	893139.0000	2675330.0000	1355974.0000	1879844.0000
Morantel	3673141.0000	43846.0000	9591974.0000	84490.0000	160020.0000	6232087.0000
myo-Inositol	11255260.0000	11920651.0000	16482434.0000	15062574.0000	9829604.0000	13766042.0000
Myristic acid	498366.0000	1011415.0000	463919.0000	667898.0000	4168629.0000	490028.0000
N2-Acetyl-L-ornithine	1400149.0000	1303050.0000	1381587.0000	1188394.0000	1047294.0000	1473936.0000
N-(2-Furoyl)glycine	17028.0000	274882.0000		1137749.0000	469008.0000	28554.0000
N-acetylaspartate	234209760.0000	221358784.0000	222707280.0000	213153984.0000	174198656.0000	235738944.0000
N-Acetylaspartylglutamic acid	12696971.0000	11789668.0000	12357942.0000	11893508.0000	9705937.0000	13288168.0000
N-Acetyl-DL-serine	947364.0000	1205316.0000	1584339.0000	1449379.0000	661893.0000	1217516.0000
N-Acetyl-L-alanine	12661566.0000	11948529.0000	12177662.0000	11263898.0000	9327294.0000	12251626.0000
N-Acetyl-L-aspartic acid	10510026.0000	9474527.0000	9652188.0000	8354133.0000	7791072.0000	10573876.0000
N-.alpha.-Acetyl-L-arginine	779870.0000	1082571.0000	961902.0000	929899.0000	772570.0000	1133189.0000
N.alpha.-Acetyl-L-glutamine	1336333.0000	1765795.0000	1901306.0000	1872778.0000	675313.0000	1894914.0000
N.alpha.-Acetyl-L-lysine	2080129.0000	2050686.0000	1968357.0000	2592267.0000	1906524.0000	2727668.0000
N-.alpha.-Acetyl-L-ornithine	10954674.0000	11021092.0000	12705649.0000	10909961.0000	6866487.0000	11504893.0000
N-Carboxyethyl-.gamma.-aminobutyric acid	2239243.0000	784372.0000	1167871.0000	1979838.0000	551142.0000	711990.0000
N-Docosanoyl-4-sphingenyl-1-O-phosphorylcholine				22491.0000	1018414.0000	
N.epsilon.-Acetyl-L-lysine				1915440.0000		
N.epsilon.-Methyl-L-lysine	83713.0000	137303.0000	115598.0000	127466.0000	89666.0000	115488.0000
N-Ethylmaleimide	93160.0000	72837.0000	92668.0000	63980.0000	88013.0000	79026.0000
N-formylanthranilic acid	38119.0000	29997.0000	42006.0000	38769.0000		21212.0000
NG_NG-Dimethyl-L-arginine	1010213.0000	1182215.0000	1302110.0000	1303036.0000		1376304.0000
N-HBG	465309.0000	575264.0000	362630.0000	476484.0000	391520.0000	499715.0000
N-HISTIDYL-2-AMINONAPHTHALENE (.beta.NA)	24144.0000	83321.0000	23102.0000	96173.0000	6876878.0000	13985155.0000
Niacinamide	458133152.0000	418317280.0000	519189376.0000	483170944.0000	333762016.0000	455614816.0000
Nicergoline	646507.0000	2462210.0000	341868.0000	2995290.0000	1961949.0000	1890689.0000
Nicotinamide N-oxide	2493729.0000	4202139.0000	4308094.0000			
Nicotinuric acid	977825.0000	515486.0000	1213019.0000	856306.0000	201207.0000	1906074.0000
NIPECOTIC ACID		1247658.0000		1603682.0000		
Nitromide	942226.0000		1046644.0000	1058628.0000		1054993.0000
N-Methyl-2-pyrrolidinone	3166706.0000	3651426.0000	3410228.0000	3937167.0000	2922143.0000	4726698.0000
N-Methyl-.alpha.-aminoisobutyric acid	15004339.0000	17030600.0000	16238595.0000	18398886.0000	13851647.0000	22288642.0000
N-Methyldioctylamine	589326.0000	53348124.0000	2822668.0000	204765.0000	457168768.0000	13885021.0000
N-Methyl-L-glutamate	3946164.0000	3626762.0000	4744174.0000	9807104.0000	5406056.0000	5116067.0000
N-Methylnicotinic acid cation	264986592.0000	238332720.0000	218387920.0000	110362504.0000	102282936.0000	167041728.0000
NOMIFENSIN					27609.0000	
Nonanoic acid	5088515.0000	4764672.0000	5834960.0000	4513084.0000	3964527.0000	6679148.0000
Normorphine	1536219.0000	428448.0000	3029366.0000	162860.0000	88765.0000	1227321.0000
n-Pentadecylamine		1386368.0000	30246.0000		17404110.0000	254720.0000
N-Stearoyl-4-sphingenyl-1-O-phosphorylcholine	18837.0000	44474.0000		33173.0000	2648830.0000	25292.0000
N-Tetracosenoyl-4-sphingenyl-1-O-phosphorylcholine					1251411.0000	
N-[Tris(hydroxymethyl)methyl]-3-amino-2-hydroxypropanesulfonic acid			20257.0000			
O-Acetyl-L-serine	11119894.0000	17001768.0000	27634136.0000	20561310.0000	7804397.0000	31294370.0000
omega-3 Arachidonic Acid	2599920.0000	5825296.0000	2149645.0000	915978.0000	54668692.0000	5639090.0000
O-Phosphorylethanolamine	8870430.0000	9791043.0000	12785143.0000	12778926.0000	4907970.0000	12032638.0000
Ornithine	229441.0000	161548.0000	402387.0000	106177.0000	71958.0000	540409.0000
O-Succinyl-L-homoserine	43414.0000	305747.0000	33314.0000	1151956.0000	668366.0000	71702.0000
Oxalic acid		4179758.0000	3503291.0000		5313828.0000	4273101.0000
Oxoglutaric acid	1807081.0000	2193444.0000	1334738.0000	1384770.0000	697312.0000	3421876.0000
Oxypurinol	11527520.0000	11444803.0000	17971986.0000	18965640.0000	9305604.0000	30119248.0000
p-Aminobenzoic acid	1531882.0000	1341657.0000	1132774.0000	525308.0000	502386.0000	920208.0000
Pantothenic acid	31783400.0000	35104956.0000	44080532.0000	14303817.0000	14997852.0000	18827384.0000
PGD3		476858.0000		940335.0000	535330.0000	30646.0000
Phaclofen	1207340.0000	822135.0000	1420436.0000	1760632.0000	797023.0000	1859002.0000
Phenylacetaldehyde	2691546.0000	3334425.0000	5078563.0000	4644101.0000	1723175.0000	3809036.0000
Phenylpropiolic acid	862806.0000	1127048.0000	1086181.0000	1361650.0000	843171.0000	1345343.0000
Phosphocholine	344697472.0000	395521984.0000	504627872.0000	580008832.0000	206572864.0000	433722112.0000
Phosphocreatine	561376.0000	552218.0000	1218659.0000	91541.0000	99820.0000	580606.0000
Phosphoric acid	22138636.0000	18862804.0000	27041100.0000	25963206.0000	8131751.0000	26262004.0000
Pifithrin-.mu.	49781.0000	413521.0000	24691.0000	1026043.0000	611207.0000	51329.0000
Piracetam	93160.0000	72837.0000	92668.0000	63980.0000	88013.0000	79026.0000
p-Phenetidine	75769.0000	61790.0000	63086.0000			38235.0000
Pralidoxime cation	1724807.0000	1484378.0000	2020556.0000	1856878.0000	951198.0000	1736072.0000
Propamocarb	1582124.0000	1493597.0000	1630198.0000	1655304.0000		1920539.0000
Propiolic acid					54487.0000	
(.+/-.)-Propionylcarnitine	7869191.0000	9381483.0000	12763842.0000	29231106.0000	13198267.0000	19454734.0000
Psilocybin	5076046.0000	5328692.0000	5338382.0000	4736590.0000	3423482.0000	5852163.0000
Pyrazinamide	61903.0000	622525.0000		3750082.0000	1884177.0000	
Pyridoxal	1969465.0000	3070444.0000	1726570.0000	1586853.0000	1770037.0000	8635236.0000
PyroGlu-Ala	73195.0000	1125547.0000	82199.0000	4210388.0000	2325009.0000	228907.0000
Pyroglutamic acid	45239.0000	49826.0000	42621.0000	25414.0000	22159.0000	24150.0000
Pyrophosphate	9627997.0000	8048298.0000	11143527.0000	10586047.0000	2397483.0000	10877314.0000
Pyruvate	249272.0000			523177.0000	463211.0000	828220.0000
(R)-(+)-2-Pyrrolidone-5-carboxylic acid	2030680.0000	2611983.0000	2624740.0000	3225117.0000	2706145.0000	3136482.0000
(R)-3-Hydroxybutyric acid	432108.0000	2085584.0000	909231.0000	896916.0000	472334.0000	824128.0000
resorcinol		27787.0000		42034.0000	39219.0000	
Resveratrol 3-O-D-glucuronide	3003399.0000	2841365.0000	8056177.0000	3129006.0000	943398.0000	6438752.0000
Retinaldehyde	387554.0000	76453.0000	176263.0000	53907.0000	2405117.0000	648694.0000
Ribose 1-phosphate	1495044.0000	1175142.0000	926754.0000	1901652.0000	588520.0000	194048.0000
ROXITHROMYCIN	422239.0000	74646.0000	328180.0000	35340.0000	6992429.0000	2613089.0000
(S)-2-Hydroxyglutarate	11060892.0000	12066835.0000	15908019.0000	17039034.0000	8103874.0000	13479557.0000
S-(5^-Adenosyl)-L-homocysteine	2306869.0000	2643792.0000	2253972.0000	1506967.0000	1244285.0000	2552712.0000
S-(5^-Adenosyl)-L-methionine cation	1572968.0000	1611823.0000	483884.0000	631442.0000	919925.0000	986673.0000
Salicylaldehyde	3867901.0000	4987718.0000	4639508.0000	4483238.0000	1930685.0000	3154978.0000
Salicylamide	531959.0000	1035072.0000	539958.0000	411564.0000	557798.0000	1050748.0000
S-Allyl-L-cysteine	407537.0000	508905.0000	1152097.0000	235544.0000	154912.0000	723242.0000
Sarcosine	41010600.0000	37078404.0000	37530952.0000	38606948.0000	37537336.0000	39155788.0000
(S)-Desoxy-D2PM	162132.0000	149263.0000	218513.0000	47518.0000	75189.0000	347294.0000
Sea Nine - 211	1434853.0000	1186099.0000	1383350.0000	1025679.0000	241877.0000	1384707.0000
Sedoheptulose 7-phosphate	1000265.0000	1367195.0000	2130907.0000	1163289.0000	369065.0000	1264358.0000
SM(d18:1/16:0)	4291818.0000	3339598.0000	2873917.0000	3454120.0000	1017013.0000	4978966.0000
S-Methyl-L-thiocitrulline	36503.0000	30858.0000	128124.0000	163524.0000	17600.0000	66824.0000
S-methyl-L-Thiocitrulline (hydrochloride)		15336.0000	44902.0000	43096.0000		17029.0000
Sodium chlorate						1584730.0000
Sodium lauryl sulfate		18063.0000		24223.0000		
STF-62247		37893.0000			10481398.0000	1478807.0000
Succinic acid	6220107.0000	7644054.0000	13927067.0000	10167495.0000	3075530.0000	6822742.0000
Sulfuric acid		31675.0000			3199703.0000	1304704.0000
t-4-AMINOCROTONIC ACID (TACA)	824663.0000	863835.0000	1361948.0000	904670.0000	582774.0000	888716.0000
Taurine	358847456.0000	358044096.0000	372036384.0000	358647456.0000	283082240.0000	345645184.0000
Tetradonium cation	586108.0000	69233872.0000	3305584.0000	254548.0000	587975104.0000	18208384.0000
Tetramethylthiourea	107578160.0000	99902488.0000	104666280.0000	107959880.0000	103490960.0000	107777320.0000
TG003	1601114.0000	1366567.0000	1557971.0000	1096150.0000	773657.0000	1469300.0000
Thiacloprid	2109128.0000	1835267.0000	2270543.0000	2111810.0000	1343318.0000	1988008.0000
Thiazolidine-2-carboxylic acid	8728051.0000	6524626.0000	11889643.0000	4916125.0000	2784381.0000	10304601.0000
thio-m-Toluthioamide	150897.0000	166416.0000	207282.0000	133787.0000	78201.0000	110513.0000
Threonic acid	9981783.0000	11346947.0000	16191042.0000	17290342.0000	7484342.0000	12127947.0000
Thr Ile Val Arg					2664185.0000	198196.0000
Thr Leu					32375.0000	
Thymidine 3^_5^-cyclic monophosphate	190904.0000	211423.0000	740597.0000	573077.0000		314831.0000
Tolmetin	14624794.0000	14770555.0000	18923442.0000	17376282.0000	10701692.0000	15633743.0000
Topiramate	2630406.0000	2293897.0000	3171122.0000	2932091.0000	2262590.0000	2469880.0000
trans-2-Phenylcyclopropylamine	106742.0000					
trans-3-Hydroxycinnamic acid	1892028.0000	2553628.0000	2420202.0000	1803440.0000	806025.0000	1472660.0000
trans-4-(Aminomethyl)cyclohexanecarboxylic acid	5995378.0000	5794412.0000	5608768.0000	2794492.0000	2372624.0000	4673496.0000
trans-Cinnamic acid	1495501.0000	2127836.0000	1456202.0000	1162146.0000	1475574.0000	2566910.0000
Triciribine		531704.0000		1490076.0000	421573.0000	
Triethanolamine	20520046.0000	20053902.0000	8226009.0000	8441241.0000	12756105.0000	20105200.0000
Trifluoroacetic acid	45914208.0000	50240848.0000	36143712.0000	48971076.0000	123175384.0000	45277668.0000
Trigonelline	264986592.0000	238332720.0000	218387920.0000	110362504.0000	102282936.0000	167041728.0000
Trihexyphenidyl					2334455.0000	
Trimethylamine N-oxide	649302.0000	849475.0000	931327.0000	1936867.0000	634451.0000	2325476.0000
Tropicamide		2404918.0000			263820.0000	1558365.0000
Trp-Gly-OH	200929.0000	352389.0000	638792.0000	1363380.0000	372531.0000	1152221.0000
Trp-HoPhe-OH	1318737.0000	1175458.0000	1403537.0000	1018322.0000	903235.0000	1212114.0000
Tyr-Val-Lys	15853359.0000	21380176.0000	20769468.0000	47823776.0000	29346908.0000	39426692.0000
UDP-D-galactose	4066408.0000	4621734.0000	6536418.0000	6850989.0000	2384329.0000	4824438.0000
Uracil	6203522.0000	5399645.0000	6002394.0000	4517918.0000	3559518.0000	5831774.0000
Ureidosuccinic acid	288684.0000	325236.0000	299342.0000	340218.0000	227293.0000	382045.0000
Uric acid	931421.0000	958928.0000	1555525.0000	1147171.0000	1174625.0000	1955252.0000
Uridine	6895743.0000	5667296.0000	6166858.0000	5261155.0000	2998109.0000	5637344.0000
Uridine 5^-diphosphate	837533.0000	869391.0000	1161547.0000	1325270.0000	429895.0000	782014.0000
Uridine diphosphate-N-acetylglucosamine	2325053.0000	2658335.0000	4684224.0000	3905934.0000	910346.0000	2864435.0000
Urocanic acid		162165.0000	2087075.0000	4112386.0000		139039.0000
Val Asp Ile Arg		229154.0000	18065.0000	79165.0000	673239.0000	52813.0000
Vitamin C	36473440.0000	16380223.0000	61137612.0000	2244053.0000	27358.0000	44121004.0000
Xanthine	823810.0000	628817.0000	1061522.0000	861957.0000	513462.0000	1554794.0000
Xanthurenic acid	274056.0000	1248064.0000	681714.0000	3734431.0000	775298.0000	381000.0000
Xylazine	15811328.0000		31921252.0000	209706.0000	321520.0000	26556354.0000
Xylulose 5-phosphate	1495044.0000	1175142.0000	926754.0000	1901652.0000	588520.0000	194048.0000
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	pubchem_id	inchi_key	kegg_id	other_id	other_id_type	ri	ri_type	moverz_quant	
1-(1Z-Octadecenyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine						6.91		752.5589	
1,2-Di(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine						2.35		836.5225	
1,2-Di-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine						3.27		786.6007	
1,2-Diamino-2-methylpropane						8.71		72.0808	
1,2-Didocosahexaenoyl-sn-glycero-3-phosphocholine						2.26		878.5694	
1,2-Dihexadecanoyl-sn-glycero-3-phosphocholine						3.19		734.5694	
1,2-Dioleoyl-sn-glycero-3-phosphoethanolamine-N,N-dimethyl						4.89		794.567	
1,2-Dipentadecanoyl-sn-glycero-3-phosphocholine						2.41		706.5381	
1,2-Distearoyl-sn-glycero-3-phosphocholine						3.55		790.632	
(+)-12-methyl myristic acid						2.34		241.2173	
13-Docosenamide, (Z)-						2.22		338.3417	
13E-Docosenamide						2.22		338.3417	
1,5-Pentanediamine						11.83		86.0964	
16-Phenyl tetranor prostaglandin E1						2.48		357.206	
1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine						2.51		522.3554	
1-AMINOCYCLOBUTANE CARBOXYLIC ACID						5.22		116.0706	
1-Aminocyclohexanecarboxylic acid						7.01		144.1019	
1H-1,2,4-Triazol-3-amine						11.26		85.0509	
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)						2.82		835.5342	
1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine						9.52		760.5851	
1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine						2.86		758.5694	
1-Hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine						5.09		762.6007	
1H-Indole-4-carboxaldehyde						7.89		146.06	
1-Hydroxy-2-naphthoic acid						7.12		187.0401	
1-Methyl-3-phenylpropylamine						10.77		133.1012	
1-Methyladenosine						9.57		282.1197	
1-Methylhistamine						14.78		126.1026	
1-Methylnicotinamide cation						7.47		137.0709	
1-Myristoyl-2-palmitoyl-sn-glycero-3-phosphocholine						2.95		706.5381	
1-Myristoyl-2-stearoyl-sn-glycero-3-phosphocholine						8.92		734.5694	
1-Naphthaldehyde						8.26		157.0648	
1-Nitro-2-phenoxybenzene						11.86		216.0655	
1-Octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine						3.15		834.6007	
1-Octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine						3.03		792.5538	
1-Octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phospho-L-serine						2.21		834.5291	
1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-myo-inositol)						2.21		885.5499	
1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine						4.05		810.6007	
1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine						5.85		766.5392	
1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoserine						3.8		810.5291	
1-Octadecanoyl-2-octadecenoyl-sn-glycero-3-phosphocholine						3.55		788.6164	
1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine						6.07		760.5851	
1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phosphocholine						2.48		806.5694	
1-Palmitoyl-2-myristoyl-sn-glycero-3-phosphocholine						2.7		706.5381	
1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine						2.31		524.3711	
1-Stearoyl-2-oleoyl-sn-glycero-3-phosphoethanolamine						3.21		768.5514	
2,2'-Diaminodiphenyldisulfide						12.13		249.0515	
2,3-Dihydroxy-3-methylbutyric acid						13.37		133.0506	
2',4'-Dihydroxy-2-methoxychalcone						7.67		269.0819	
2(5H)-Furanone						7.16		85.0284	
2-Acetyl-5-(tetrahydroxybutyl)imidazole						12.54		231.0975	
2-Amino-1-phenylethanol						6.56		120.0808	
2-Aminoethyl dihydrogen phosphate						12.77		283.0455	
2-Aminoisobutyric acid						8.46		104.0706	
2-Benzothiazole						3.53		136.0215	
2-Benzoylbenzoic acid						2.67		209.0597	
2-Docosahexaenoyl-1-palmitoyl-sn-glycero-3-phosphoethanolamine						2.44		764.5225	
2-Hexyldecanoic acid						2.37		255.233	
2'-Hydroxy-3',4',4-trimethoxychalcone						11.16		313.1081	
2'-Hydroxy-3,4,4'-trimethoxychalcone						11.16		313.1081	
2'-Hydroxy-3,4,5'-trimethoxychalcone						11.16		313.1081	
2'-Hydroxy-5'-methylchalcone						2.41		239.1067	
2-Imino-4-methylpiperidine						10.53		113.1073	
2-Isopropylmalic acid						11.32		175.0612	
(2-Mercaptopropionylamino)acetic acid						5.06		146.027	
2-Mercaptopyridine N-oxide						11.46		126.0019	
2-Methyl-1,4-butanediol						10.77		87.0804	
2-Methyl-1-Pyrroline						8.53		84.0808	
2-methyl-3-Pyrimidin-2-yl-Propionic Acid						6.58		167.0815	
2-Methylbenzoic acid						5.95		137.0597	
2-Methylbutyroylcarnitine						4.34		246.17	
2-Phenylbutyramide						9.41		164.107	
2-Pyridylacetic acid						6.46		138.055	
2-Pyrimidine Acetic Acid						8.15		137.0357	
2-Pyrrolidinone						11.57		86.06	
3,2',4',5',6-Pentamethoxyflavone						12.28		395.1101	
3-(2-Hydroxyethyl)indole						7.91		144.0808	
3,5-Dicarbethoxy-1,4-dihydrocollidine						2.03		266.1398	
3-Acetoxypyridine						6.46		138.055	
(3-amino-1H-1,2,4-triazol-5-yl)methanol						6.35		115.0614	
3-AMINOBENZAMIDE						18.33		137.0709	
3-Aminobenzenethiol						11.53		126.0372	
3-Aminobenzoic acid						7.76		136.0404	
3-Carboxypropyl trimethylammonium						9.41		146.1176	
(3-Carboxypropyl)trimethylammonium cation						9.41		146.1176	
3-Cyano-7-ethoxycoumarin						11.86		216.0655	
3-Furoic acid						15.75		111.0088	
3-Hydroxykynurenine						2.89		225.087	
3-(N-Morpholino)-2-hydroxypropane sulfonic acid						2.64		208.0638	
3-Pyridinecarboxamide, 1,6-dihydro-1-methyl-6-oxo-						4.45		153.0659	
3-Pyridylacetic acid						6.46		138.055	
3-Sulfinoalanine						7.46		152.0023	
3-Ureidopropionic acid						9.17		115.0502	
4-(2-Hydroxyethyl)piperazine-1-ethanesulfonic acid						2.78		239.106	
4,4'-Sulfonylbisphenol						11.46		499.0527	
4-Aminobenzoic acid						7.92		138.055	
4-(Aminomethyl)benzoic acid						11.99		135.0441	
4-Aminomethylindole						11.15		147.0917	
(4E,7E,10Z,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoic acid						2.65		327.233	
4-Ethynylaniline						7.59		118.0651	
4-Formylbenzonitrile						10.81		132.0444	
4-Guanidinobutanoic acid						11.13		146.0924	
(.+/-.)4-HDoHE						2.21		327.2319	
4-Hydroxy-7-trifluoromethyl-3-quinolinecarboxylic acid						10.51		258.0373	
4-Hydroxybenzaldehyde						9.32		123.0441	
4-Hydroxybutanoic acid lactone						11.57		87.0441	
4-Hydroxyisoleucine						8.45		148.0968	
4-Imidazoleacrylic acid						8.11		139.0502	
4-Methyl-1H-pyrazole						10.91		83.0604	
4-Nitrobenzoic acid						6.43		166.0146	
4-Nitrobenzylamine						4.45		153.0659	
4-Pyrimidine Methanamine (hydrochloride)						11.01		110.0713	
5-Aminoimidazole-4-carboxamide						7.49		110.0349	
5-Azacytosine						8.04		113.0458	
5'-Deoxy-5'-<WBR>(methylthio)adenosine						12.14		298.0968	
5-L-Glutamyl-L-alanine						7.32		217.083	
5-trans U-44069						2.11		349.2384	
5(Z),8(Z),14(Z)-Eicosatrienoic Acid						2.59		305.2486	
6-Aminocaproic acid						10.76		132.1019	
6-Fluoro-4-hydroxycoumarin						6.66		179.015	
6-Mercaptopurine						7.45		119.0352	
6-Methoxychromanone						2.88		179.0703	
6-Methylthiochromanone						2.82		179.0525	
7-Methylguanine						6.21		166.0723	
8,11-eicosadiynoic acid						2.69		303.233	
8-Hydroxy-2'-deoxyguanosine						8.86		565.1761	
8-Hydroxyguanosine						17.91		322.0758	
8-methyl Nonanoic acid						2.58		171.1391	
9-Octadecenamide, (Z)-						2.19		282.2791	
Acamprosate						9.45		180.0336	
Acetylcholine cation						10.38		146.1176	
Acetyl-DL-carnitine						7.16		204.123	
Aconitic acid						15.45		173.0092	
Adenine						5.93		136.0618	
Adenine, N6-methyl						9.59		150.0774	
Adenosine, 5'-S-methyl-5'-thio-						3.81		298.0968	
AG-494						10.39		281.0921	
AICAR						10.63		259.1037	
Ala-Ala-Lys						9.43		145.0972	
Ala Gly Glu						12.11		276.119	
Ala-Pro						8.35		187.1077	
Ala-Trp-OH						11.67		382.1045	
ALBIZZIINE						11.31		148.0717	
Alpha-D-Fucose						8.39		163.0612	
.alpha.-D-Mannose 1-phosphate						13.06		259.0224	
Argininosuccinic acid						13.62		291.1299	
Asn Asp Phe						11.8		395.1561	
Asn Gln Gln						10.6		389.1779	
Asn Glu						10.51		262.1034	
Asn-Ser-OH						14.2		328.0775	
Asp Gln						10.51		262.1034	
Benzaldehyde, 2-hydroxy-4-methoxy-						8.5		153.0546	
Benzamidine						6.51		121.076	
Benzhydrol						6.58		167.0855	
Benzoic acid, 2,6-dihydroxy-						6.73		137.0233	
Benzoic acid, 2-fluoro-						4.18		123.0241	
Benzoic acid, 3-amino-						7.92		138.055	
Benzyl alcohol						9.27		91.0542	
.beta.-Alanine						10.2		90.055	
.beta.-D-Glucopyranose, 1,6-anhydro-						7.4		145.0495	
beta-D-Glucosamine						11.85		214.0488	
Betaine						7.57		118.0863	
Betaine aldehyde cation						9.36		102.0913	
.beta.-Nicotinamide adenine dinucleotide						10.8		664.1164	
Bethanechol cation						9.4		161.1285	
Bicyclo[2.2.1]heptane-2-methanol						3.03		109.1012	
Butanoic acid, 2-amino-, (S)-						8.46		104.0706	
Butyryl-L-carnitine						5.11		232.1543	
CAY10410						2.38		301.2162	
Chlorpropamide						13.31		275.0263	
Choline cation						14.4		104.107	
Chrysin						12.53		253.0506	
cis-4,7,10,13,16,19-Docosahexaenoic acid						2.21		327.233	
Citraconic acid						12.54		129.0193	
Citric acid						15.72		191.0197	
Citrulline						12.1		174.0884	
Clomazone						3.19		240.0786	
CMPF						2.93		241.1071	
Coniferyl alcohol						7.38		163.0754	
Creatine						10.69		132.0768	
Creatinine						10.71		114.0662	
Cumylamine						7.69		119.0855	
Cyanuric acid						7.6		128.0102	
CYCLOLEUCINE						8.53		130.0863	
Cystamine						8.55		153.0515	
Cytarabine						8.23		242.0782	
Cytidine						8.21		487.1783	
Cytidine 5'-diphosphocholine						12		489.1146	
Cytidine, 5-methyl-						10.55		515.2096	
Cytosine						8.21		112.0505	
Dapsone						2.37		265.0652	
D-Arabinono-1,4-lactone						12.13		147.0299	
Dehydroascorbic acid						10.62		173.0092	
.delta.-Valerolactam						9.91		100.0757	
Desmethylketamine						2.86		224.0837	
D-Glucarate						12.93		209.0303	
D-Glucosamine						9.36		162.0761	
D-Glucosamine 1-phosphate						12.35		258.0384	
Diacetyl						11.57		87.0441	
DICHLOROPHENE						7.5		266.9985	
Diethylstilbestrol						2.34		267.1391	
Diglycolic acid						8.55		133.0142	
Dihydralazine						10.37		191.104	
Dihydro Isorescinnamine						2.16		637.312	
Dihydroxyacetone phosphate						13.37		168.9908	
Diisopropylethylamine						8.79		130.159	
DIMETHYL 4,4-o-PHENYLENE-BIS (3-THIOPHANATE)						14.22		343.0529	
Dimethylglycine						11.67		102.0561	
Diosmin						14.22		631.1633	
DL-2,3-Diaminopropionic acid						11.93		88.0393	
DL-2,4-Diaminobutyric acid						11.31		101.0709	
DL-2-Aminoadipic acid						11.84		160.0615	
DL-2-Methylglutamic acid						11.85		144.0655	
D-Lactic acid						9.27		89.0244	
DL-.beta.-Leucine						10.76		132.1019	
DL-Homocysteine, S-ethyl-						11.33		147.0474	
DL-Methionine sulfoxide						9.83		166.0532	
DL-Octopamine						9.32		136.0757	
DL-Phenylalanine						6.56		166.0863	
DL-Propargylglycine						12.42		112.0404	
DL-Tryptophan						7.91		205.0972	
D-Lyxose						7.86		151.0601	
D-(+)-Malic acid						13.37		133.0142	
D-Mannosamine						9.36		162.0761	
D-Mannose 6-phosphate						13.06		259.0224	
D-myo-Inositol-4-phosphate						14.43		259.0224	
DNOC						10.53		197.0204	
D-Pipecolinic acid						7.61		130.0863	
D-Proline						8.98		116.0706	
D-Pyroglutamic acid						14.2		130.0499	
D-Quinovose						8.39		163.0612	
Drazoxolon						2.73		238.0378	
D-(+)-Ribonic acid .gamma.-lactone						9.91		165.0405	
D-Ribose 5-phosphate						12.88		229.0119	
D-Saccharic acid						9.03		191.0197	
D-Tryptophan						7.91		205.0972	
Dulcitol						10.21		181.0718	
Ectoine						9.19		143.0815	
Embelin						2.17		293.1758	
ensulizole						12.21		273.0339	
Ergothioneine						11.01		230.0958	
ethyl 6,7-dimethoxy-4-oxo-2,3-dihydro-1H-naphthalene-2-carboxylate						2.59		279.1227	
Ethyl hydrogen sulfate						8.32		124.9914	
Ethyl imidazole-2-carboxylate						7.65		141.0659	
Fenbufen						2.81		255.1016	
Formetanate						3.4		222.1237	
Fumaric acid						13.37		115.0037	
.gamma.-Aminobutyric acid						11.57		104.0706	
.gamma.-D-Glutamylglycine						12.22		205.0819	
Genipin						2.85		227.0914	
Gluconic acid						10.62		195.051	
Glutathione						13.36		308.0911	
Glutathione, oxidized						14.58		611.1447	
glyceraldehyde-3-phosphate						13.37		168.9908	
Glyceric acid						9.21		105.0193	
Glycerophosphocholine						10.55		258.1101	
Glycine						11.85		76.0393	
Glycyl-L-4-Hydroxyproline						11.28		171.0764	
Gly-Pro						9.58		173.0921	
Guanidineacetic acid						11.88		118.0611	
Guanidylic acid (guanosine monophosphate)						13.79		362.0507	
Guanine						8.52		152.0567	
Guanosine						8.89		282.0844	
GUVACINE						11.55		128.0706	
Heptadecasphing-4-enine						5.51		286.2741	
Hexanedioic acid, 2-amino-						11.88		162.0761	
HYDROXYCITRIC ACID						13.89		207.0146	
Hydroxyphenyllactic acid						6.52		181.0506	
Hypotaurine						11.18		110.027	
Hypoxanthine						7.54		137.0458	
Ile Glu His Lys						2.51		526.2984	
Ile-Thr						13.17		233.1496	
Iloprost						2.41		343.2268	
Indole						7.61		118.0651	
INDOLE-3-CARBINOL						11.42		146.0611	
Inosine						7.46		267.0735	
Isocaproic acid						3.1		115.0765	
Isocitrate						9.03		191.0197	
Isolauric acid						2.49		199.1704	
Isonicotinic acid						5.29		124.0393	
Isorhamnetin 3-glucoside						11.53		479.1184	
Itaconic acid						12.54		129.0193	
Kavain, DL-						7.06		213.091	
L-2-Aminoadipic acid						11.88		162.0761	
Lactic acid						6.9		89.0244	
L-Alanyl-.beta.-alanine						9.39		161.0921	
L-Arginine						9.05		158.0924	
L-Asparagine						11.93		116.0342	
L-Aspartic Acid						11.95		132.0302	
Lauric acid						2.49		199.1704	
L-.beta.-Homoserine						11.68		102.055	
L-Carnitine						9.39		162.1125	
L-Carnosine						11.76		227.1139	
L-Citrulline						12.07		159.0764	
L-Cystine						12.9		241.0311	
L-Fucitol						7.86		189.0733	
L-.gamma.-Glutamyl-L-glutamic Acid						14		277.103	
L-Glutamate						11.67		146.0459	
L-Glutamic acid						11.66		148.0604	
L-Glutamine						11.28		130.0499	
L-(+)-Gulose						9.85		203.0526	
L-Histidine						11.01		156.0768	
L-Histidine, 1-methyl-						8.79		170.0924	
L-Histidine, 3-methyl-						9.23		170.0924	
L-Homocysteic acid						11.93		184.0274	
L-Homoserine						10.83		120.0655	
L-Iditol						10.21		181.0718	
Linoleic acid						2.59		279.233	
L-Isoleucine						7.08		130.0874	
L-Lactic acid						9.34		89.0244	
L-Leucine						7.09		132.1019	
L-Lysine						11.28		147.1128	
L-Malic acid						13.37		133.0142	
L-Methionine						7.86		150.0583	
L-Pipecolic acid						11.25		130.0863	
L-Proline						8.98		116.0706	
L-Saccharopine						12.49		277.1394	
L-Serine						12.05		106.0499	
L-Threonine						11.68		102.055	
L-Tryptophan						7.86		188.0706	
L-Tyrosine						9.32		165.0546	
L-Valine						8.73		118.0863	
Lys His Ile Glu Glu						2.16		655.341	
Lyso-PC(16:0)						2.51		496.3398	
Maleic acid						13.37		115.0037	
Medazepam						3.16		242.0731	
Mesaconic acid						15.45		129.0193	
METHACHOLINE						9.38		160.1332	
Methyl 1-aminocyclopropanecarboxylate						7.43		116.0706	
Methyldopa						3.96		212.0917	
Metobromuron						14.81		256.9931	
Mevalonic acid						11.29		149.0808	
Mexiletine						9.39		163.1117	
Morantel						4.32		221.1107	
myo-Inositol						13.37		179.0561	
Myristic acid						2.49		227.2017	
N2-Acetyl-L-ornithine						9.64		173.0932	
N-(2-Furoyl)glycine						12.21		186.0408	
N-acetylaspartate						11.95		174.0408	
N-Acetylaspartylglutamic acid						14.24		327.0799	
N-Acetyl-DL-serine						8.04		146.0459	
N-Acetyl-L-alanine						11.91		130.051	
N-Acetyl-L-aspartic acid						11.93		158.0448	
N-.alpha.-Acetyl-L-arginine						10.85		217.1295	
N.alpha.-Acetyl-L-glutamine						7.82		187.0724	
N.alpha.-Acetyl-L-lysine						11.06		189.1234	
N-.alpha.-Acetyl-L-ornithine						9.65		175.1077	
N-Carboxyethyl-.gamma.-aminobutyric acid						11.89		174.0772	
N-Docosanoyl-4-sphingenyl-1-O-phosphorylcholine						7.61		787.6688	
N.epsilon.-Acetyl-L-lysine						9.06		189.1234	
N.epsilon.-Methyl-L-lysine						9.4		161.1285	
N-Ethylmaleimide						11.45		126.055	
N-formylanthranilic acid						2.88		166.0499	
NG,NG-Dimethyl-L-arginine						15.89		203.1503	
N-HBG						10.71		132.1131	
N-HISTIDYL-2-AMINONAPHTHALENE (.beta.NA)						2.43		279.1251	
Niacinamide						4.17		123.0553	
Nicergoline						13.43		484.123	
Nicotinamide N-oxide						5.93		139.0502	
Nicotinuric acid						2.86		181.0608	
NIPECOTIC ACID						4.36		130.0863	
Nitromide						24.74		212.0302	
N-Methyl-2-pyrrolidinone						9.91		100.0757	
N-Methyl-.alpha.-aminoisobutyric acid						9.91		118.0863	
N-Methyldioctylamine						4.71		256.2999	
N-Methyl-L-glutamate						9.36		162.0761	
N-Methylnicotinic acid cation						7.92		138.055	
NOMIFENSIN						3.09		239.1543	
Nonanoic acid						2.66		157.1234	
Normorphine						2.65		272.1281	
n-Pentadecylamine						4.98		228.2686	
N-Stearoyl-4-sphingenyl-1-O-phosphorylcholine						4.79		731.6062	
N-Tetracosenoyl-4-sphingenyl-1-O-phosphorylcholine						7.47		813.6844	
N-[Tris(hydroxymethyl)methyl]-3-amino-2-hydroxypropanesulfonic acid						17.67		240.0547	
O-Acetyl-L-serine						7.59		130.0499	
omega-3 Arachidonic Acid						2.24		303.233	
O-Phosphorylethanolamine						12.79		140.0118	
Ornithine						7.09		133.0972	
O-Succinyl-L-homoserine						11.65		200.0564	
Oxalic acid						15.08		88.988	
Oxoglutaric acid						10.43		145.0142	
Oxypurinol						8.48		151.0261	
p-Aminobenzoic acid						7.96		136.0404	
Pantothenic acid						5.97		220.118	
PGD3						2.56		373.1985	
Phaclofen						2.66		230.9983	
Phenylacetaldehyde						6.56		103.0542	
Phenylpropiolic acid						11.24		145.0295	
Phosphocholine						11.83		184.0733	
Phosphocreatine						12.3		423.0789	
Phosphoric acid						13.17		96.9696	
Pifithrin-.mu.						6.66		180.0125	
Piracetam						11.45		126.055	
p-Phenetidine						7.97		138.0913	
Pralidoxime cation						4.24		119.0604	
Propamocarb						16.78		189.1598	
Propiolic acid						3.41		68.9982	
(.+/-.)-Propionylcarnitine						6.02		218.1387	
Psilocybin						8.86		283.0853	
Pyrazinamide						4.23		124.0505	
Pyridoxal						5.22		168.0655	
PyroGlu-Ala						7.91		201.087	
Pyroglutamic acid						8.48		152.0318	
Pyrophosphate						13.34		176.936	
Pyruvate						12.61		87.0088	
(R)-(+)-2-Pyrrolidone-5-carboxylic acid						11.24		128.0353	
(R)-3-Hydroxybutyric acid						6.7		103.0401	
resorcinol						2.6		109.0295	
Resveratrol 3-O-D-glucuronide						13.98		427.1	
Retinaldehyde						2.19		285.2213	
Ribose 1-phosphate						12.88		229.0119	
ROXITHROMYCIN						2.35		837.5318	
(S)-2-Hydroxyglutarate						12.54		147.0299	
S-(5'-Adenosyl)-L-homocysteine						9.62		385.1289	
S-(5'-Adenosyl)-L-methionine cation						12.14		399.1445	
Salicylaldehyde						9.32		123.0441	
Salicylamide						11.95		136.0404	
S-Allyl-L-cysteine						3.51		162.0583	
Sarcosine						10.76		90.055	
(S)-Desoxy-D2PM						2.64		238.159	
Sea Nine - 211						8.2		282.0481	
Sedoheptulose 7-phosphate						13.34		289.033	
SM(d18:1/16:0)						2.34		703.5749	
S-Methyl-L-thiocitrulline						7.93		206.0958	
S-methyl-L-Thiocitrulline (hydrochloride)						7.94		204.0812	
Sodium chlorate						6.79		188.8975	
Sodium lauryl sulfate						2.47		287.1299	
STF-62247						2.4		266.0757	
Succinic acid						12.51		117.0193	
Sulfuric acid						2.52		96.9601	
t-4-AMINOCROTONIC ACID (TACA)						11.53		102.055	
Taurine						11.48		126.0219	
Tetradonium cation						4.43		256.2999	
Tetramethylthiourea						10.74		133.0794	
TG003						4.5		250.0896	
Thiacloprid						11.45		253.0309	
Thiazolidine-2-carboxylic acid						5.93		134.027	
thio-m-Toluthioamide						8.03		152.0528	
Threonic acid						9.67		135.0299	
Thr Ile Val Arg						2.12		488.3191	
Thr Leu						5.06		233.1496	
Thymidine 3',5'-cyclic monophosphate						12.29		607.0848	
Tolmetin						10.41		280.0944	
Topiramate						10.5		362.088	
trans-2-Phenylcyclopropylamine						9.1		117.0699	
trans-3-Hydroxycinnamic acid						9.32		147.0441	
trans-4-(Aminomethyl)cyclohexanecarboxylic acid						6.37		158.1176	
trans-Cinnamic acid						11.68		149.0597	
Triciribine						3.99		321.1306	
Triethanolamine						10.76		132.1019	
Trifluoroacetic acid						3.31		112.9856	
Trigonelline						7.92		138.055	
Trihexyphenidyl						8.21		284.2373	
Trimethylamine N-oxide						7.24		76.0757	
Tropicamide						2.77		285.1598	
Trp-Gly-OH						11.67		382.1045	
Trp-HoPhe-OH						8.21		488.1816	
Tyr-Val-Lys						7.16		205.1259	
UDP-D-galactose						13.63		565.0478	
Uracil						6.51		113.0346	
Ureidosuccinic acid						11.91		175.036	
Uric acid						9.86		167.0211	
Uridine						6.47		243.0623	
Uridine 5'-diphosphate						13.59		405.0095	
Uridine diphosphate-N-acetylglucosamine						12.29		606.0743	
Urocanic acid						8.15		137.0357	
Val Asp Ile Arg						2.79		500.2838	
Vitamin C						11.3		175.0248	
Xanthine						8.51		153.0407	
Xanthurenic acid						9.8		188.0342	
Xylazine						3.46		221.1107	
Xylulose 5-phosphate						12.88		229.0119	
METABOLITES_END
#END