Metabolomics Workbench : NIH Data Repository : Analyze Studies

Data for ST002094

(Analysis AN003421): Average values per metabolite and experimental factor (Units:raw intensity)

Metabolite structure	F1	F2
10,11-Dihydro-10,11-dihydroxyprotriptyline	1.00	3865.00
10,12-Tetradecadiene-4,6-diynoic acid, (E,E)-	4339.33	2405.25
10-[3]-ladderane-decanoic acid	1.00	1.00
10-(beta-Dimethylaminopropionyl)phenothiazine	5612.00	5179.25
10-Carboxy-13-deoxycarminomycin	1.00	1.00
10-Deacetyl-2-debenzoylbaccatin III	5267.67	6933.50
10-Deacetyl-2-debenzoylbaccatin III +1.1528888	8746.33	4583.50
10-Desacetyltaxuyunnanin C	1.00	1.00
10-dodecynoic acid	1.00	1.00
10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid	1.00	1.00
10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid +1.1	1.00	1.00
10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid +1.286	1.00	3765.25
10-Hydroxy-3,7-dimethyl-2E,6E-decadienoic acid +1.513	1.00	1.00
10-Hydroxymorroniside	6027.00	1.00
10-Hydroxymorroniside +6.0585003	1.00	1.00
10-keto stearic acid	9666.00	8470.00
10-keto stearic acid +1.135	1.00	1.00
10-nitro-9E-octadecenoic acid	1.00	1.00
10-nitro-9E-octadecenoic acid +1.10425	3140.67	1.00
10-nitro,9Z,12Z-octadecadienoic acid	1.00	3172.25
10-oxo-nonadecanoic acid	1.00	1.00
(10S)-Juvenile hormone III acid diol	1.00	1.00
(10S)-Juvenile hormone III acid diol +1.689	1.00	1.00
(10S)-Juvenile hormone III diol	1.00	2631.25
11,12-dihydroxy stearic acid	1.00	1298.75
1,1,2-Triphenylpropane	5071.67	3185.25
1,1,2-Triphenylpropane +1.262	1.00	2185.25
11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-9,11-seco-5alpha...	1.00	1.00
11-beta-hydroxyandrosterone-3-glucuronide	3966.00	1.00
1,1-Bis(4-hydroxyphenyl)ethane	1.00	1.00
11?-(chloromethyl)-1?,25-dihydroxyvitamin D3 / 11?-(chlorome...	1.00	1355.50
1,1-Diphenyl-2-(4-methoxyphenyl)propene	1.00	9802.00
1,1-Diphenyl-2-(4-methoxyphenyl)propene +6.267	1.00	1.00
1,1-Diphenyl-2-(4-methoxyphenyl)propene +6.3176665	1.00	1.00
11E,13-Tetradecadienyl acetate	1.00	1.00
11H-Benz[bc]aceanthrylene	1.00	1.00
11-hydroperoxy-12,13-epoxy-9-octadecenoic acid	1.00	1.00
11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +1.1934286	1.00	2086.75
11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +1.3325	1.00	3502.75
11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +1.3794999	1.00	4697.25
11-hydroperoxy-12,13-epoxy-9-octadecenoic acid +1.6285	1.00	2194.75
11-Ketoetiocholanolone	1.00	26612.25
11-Ketoetiocholanolone +1.17	1.00	1.00
11-Ketoetiocholanolone +1.264	1.00	1.00
11-lauroleic acid	1.00	3820.75
11-lauroleic acid +1.2702	1.00	4008.25
11-lauroleic acid +1.42	1.00	2294.00
11-Methyl-9Z,12-tridecadienyl acetate	39831.33	18247.50
11-Methyl-9Z,12-tridecadienyl acetate +1.175	1.00	1.00
11-Methyl-9Z,12-tridecadienyl acetate +1.222	1.00	1.00
11?-Prostaglandin F1?	4146.67	1.00
11(R)-HETE	1.00	1627.75
11(S)-HEPE	1.00	1.00
11(S)-HEPE +1.099	1.00	1.00
(11Z)-8,18-methano-retinal	1.00	1.00
(11Z)-8,18-propano-retinal	1.00	1.00
11Z-Eicosenal	15209.33	13931.75
11Z-Eicosenal +6.7185	1.00	1.00
11Z-tetradecenoyl-CoA	19015.67	7533.75
12,13-DiHOME	1.00	4313.75
12,15-epoxy-13,14-dimethyleicosa-12,14-dienoic acid	3845.33	1.00
1,2,3,4-Tetrahydro-2-[(isopropylamino)methyl]-7-nitro-6-quin...	1.00	1586.00
12-amino-octadecanoic acid	4707.33	2161.75
1,2-Didecanoyl-sn-glycerol	1.00	1.00
1^,2^-Dihydrochlorobactene	1.00	1.00
1,2-Dimethoxy-4-[2-(2-propenyloxy)ethenyl]-benzene	81012.67	107687.50
1,2-Epoxybutane	1.00	1.00
1,2-Epoxybutane +1.281	3509.00	1.00
1,2-Epoxypropane	19344.33	32329.25
1,2-Epoxypropane +1.1515	1.00	1.00
12-HETE-GABA	6175.67	6362.00
12?-Hydroxy-3,6-dioxo-5?-cholan-24-oic Acid	1.00	1.00
12-Hydroxybenzo[a]pyrene	1.00	4348.75
12-Methoxy-4,4-Bisnor-5?-8,11,13-Podocarpatrien-3-Ol	1.00	3353.25
12-methyl-10-oxo-tridecanoic acid	1.00	1.00
1,2-O-Diacetylzephyranthine	1.00	1.00
1,2-O-Diacetylzephyranthine +6.27975	1.00	1.00
12-oxo-10Z-octadecenoic acid	275874.67	95354.50
12-oxo-10Z-octadecenoic acid +1.092	7080.67	5963.00
12-oxo-10Z-octadecenoic acid +1.3195	1.00	1.00
12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid	12686.00	9471.25
1,2-Propanediol, 3-[[2-(2-methoxyphenoxy)ethyl]amino]	1.00	1.00
12R-acetoxy-7Z-punaglandin 3	1.00	1.00
12R-HETrE	1.00	1306.25
12S-acetoxy-punaglandin 5	3081.00	1.00
12S-acetoxy-punaglandin 5 +1.088	1.00	1.00
12S-acetoxy-punaglandin 5 +1.128	1.00	1.00
12S-hydroxy-16-heptadecynoic acid	2203.00	1.00
13,14-dihydro-15-keto Prostaglandin J2	1.00	7437.75
13,14-dihydro-15-keto Prostaglandin J2 +1.1516666	1.00	2344.75
13,14-epoxy Fluprostenol Isopropyl Ester	1.00	1757.75
13,17-octadecadiynoic acid	1.00	1913.75
1?,3?,4?-p-menthane-3,8-diol	1.00	1.00
1,3,5-Trimethoxybenzene	1857.33	1.00
1-(3-Aminopropyl)-4-aminobutanal	534365.33	23914.50
1-(3-Aminopropyl)-4-aminobutanal +2.719	1.00	1.00
1-(3-Aminopropyl)-4-aminobutanal +6.0804996	43116.67	1.00
1,3-Butadiene	3840.33	3986.50
13-Deoxytedanolide	1.00	1.00
13-Deoxytedanolide +1.468	1.00	1.00
13-Deoxytedanolide +1.72	1.00	1.00
13-Docosenamide	20495.00	20584.25
13-Docosenamide +1.1372187	442504.33	166026.25
13-ethyl-16,17-dihydroxy-18,19-Dinorpregna-4,9,11-trien-20-y...	1.00	1.00
1(3)-glyceryl-PGH2	1.00	1.00
13H-Dibenzo[a,g]fluorene	1.00	29041.75
13-hydroxy-docosanoic acid	1.00	1.00
13-tetradecen-2,4-diyn-1-ol	1.00	1.00
13Z-octadecenoic acid	1.00	3293.25
1400W	1.00	1.00
1,4^-Bipiperidine-1^-carboxylic acid	293028.33	122862.50
1,4-Dioxane	1.00	3157.00
14E-Octadecenal	1.00	1.00
14-Fluoro-11Z-tetradecenyl acetate	3846.33	6657.75
14-Fluoro-11Z-tetradecenyl acetate +1.0993912	14722.00	28621.50
14R-hydroxy-11Z-eicosenoic acid	1.00	1.00
15-epi-15-A2c-IsoP	1.00	1.00
(±)15-HEDE	1.00	1.00
15-HETE-G	1.00	1.00
15-HETE-GABA	1.00	1.00
1-(5-Hydroxy-2-pyrimidinyl)piperazine	1.00	10200.75
1-(5-Hydroxy-2-pyrimidinyl)piperazine +2.067	1.00	1.00
1,5-Naphthalenediamine	1.00	1.00
1,5-Naphthalenediamine +1.5698	3063.00	4250.50
15-octadecene-9,11,13-triynoic acid	1.00	3274.75
15-octadecene-9,11,13-triynoic acid +1.3425	4926.67	1.00
15-oxo-18Z-tetracosenoic acid	1.00	1.00
15-Oxo-5?-cholan-24-oic Acid	1.00	14419.50
15-Oxo-5?-cholan-24-oic Acid +1.051	1.00	1.00
15-Oxo-5?-cholan-24-oic Acid +1.256	2089.00	1.00
15-Oxo-5?-cholan-24-oic Acid +1.336	4091.00	1442.75
15(R)-15-methyl Prostaglandin A2	9049.00	6443.00
15(R)-17-phenyl trinor PGF2? isopropyl ester	1.00	1.00
15R-PGE2 methyl ester, 15-acetate	1.00	1.00
15(S)-HETE-biotin	1.00	1.00
15(S)-HETE-biotin +4.476	1.00	1.00
15(S)-Latanoprost	1.00	1.00
16,16-dimethyl Prostaglandin E2 p-(p-acetamidobenzamido) phe...	1.00	1.00
16-Feruloyloxypalmitate	1.00	1.00
16-Feruloyloxypalmitate +1.3405	1.00	1.00
16-fluoro-hexadecanoic acid	1.00	1.00
17,21-Epoxy-9-fluoro-11beta-hydroxypregn-4-ene-3,20-dione	1.00	1.00
17beta-Hydroxy-2-oxa-5alpha-androstan-3-one	1.00	5375.50
17beta-Hydroxy-2-oxa-5alpha-androstan-3-one +1.125	1.00	1.00
17beta-Hydroxy-4-mercaptoandrost-4-en-3-one 4-acetate 17-pro...	1.00	8655.00
17beta-Hydroxy-7alpha-methylandrost-4-en-3-one	15180.00	2283.00
17beta-Hydroxy-7alpha-methylandrost-4-en-3-one +1.1287777	2461.33	2398.00
17beta-Methylestra-1,3,5(10)-trien-3-ol	1.00	1442.75
17beta-Methylestra-1,3,5(10)-trien-3-ol +4.5179996	2760.33	1.00
17beta-Methylestra-1,3,5(10)-trien-3-ol +7.948	1.00	1.00
17beta-Pyrazol-3-ylandrost-5-en-3beta-ol	1.00	1.00
1,7-Dihydroxytacrine	1.00	1461.00
17-Epiestriol	1.00	1.00
17-Epiestriol +6.6743994	1.00	1.00
17-hydroxyandrostane-3-glucuronide	1.00	1.00
17-hydroxyandrostane-3-glucuronide +2.4515	7313.00	1.00
17-oxo-20Z-hexacosenoic acid	1.00	1.00
17-phenyl trinor PGF2? cyclohexyl amide	1.00	1.00
17-phenyl trinor Prostaglandin E2 serinol amide	51853.67	51362.50
1,8-Diazacyclotetradecane-2,9-dione	1.00	4542.25
1,8-Diazacyclotetradecane-2,9-dione +5.534	1.00	1.00
1,8-Diazacyclotetradecane-2,9-dione +6.753293	63544.67	33960.25
18-hydroxy-9R,10S-epoxy-stearic acid	55326.67	14785.00
18-hydroxy-9R,10S-epoxy-stearic acid +1.2876667	1.00	1.00
1,9-Dimethyluric acid	1.00	1.00
19-methyl-heneicosanoic acid	53582.33	78833.75
19-oxo-22Z-octacosenoic acid	1.00	1.00
19-Oxo-9-cis-retinoic acid	1.00	1783.50
19(R)-hydroxy-PGB2	1.00	1259.75
1a,1b-dihomo-PGE1	1.00	1.00
1a,1b-dihomo-PGE1 +1.1812857	1.00	1.00
1a,1b-dihomo-PGE1 +1.338	1.00	1.00
1-amino-3,3-diethoxypropane	1.00	1.00
1-Aminocyclohexanecarboxylic acid	10104.67	12363.50
1-Aminocyclohexanecarboxylic acid +1.9605	1.00	1.00
1-Aminocyclohexanecarboxylic acid +4.9695625	266593.00	28945.75
1-Aminocyclohexanecarboxylic acid +5.130333	14680.67	1.00
1-Aminocyclohexanecarboxylic acid +5.94425	1.00	11480.00
1-Aminocyclohexanecarboxylic acid +6.065	1.00	1.00
1-Aminocyclohexanecarboxylic acid +7.973	1.00	1.00
1-Aminocyclohexanecarboxylic acid +8.2985	6897.33	1.00
1-Benzyl-1,2,3,4-tetrahydroisoquinoline	1.00	1.00
1beta,3beta,5alpha,6beta-tetrahydroxyandrostan-17-one	1.00	5319.50
1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide	1.00	1956.00
1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide +2.863	1.00	1.00
1-(beta-D-Ribofuranosyl)-1,4-dihydronicotinamide +3.215	1.00	1.00
1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol	1.00	1.00
1-Fluorocyclohexadiene-cis,cis-1,2-diol	1.00	2002.75
1-Hexadecylamine	55849.33	70585.25
1-Hexadecylamine +3.8715	1.00	1.00
1-Hexadecylamine +4.050226	16050.67	18266.00
1-Hexen-1-ol	1.00	1.00
(1H-Indol-4-yl)-Carbamic Acid tert-butyl ester	1.00	1.00
(1H-Indol-4-yl)-Carbamic Acid tert-butyl ester +3.01	1.00	1.00
1H-Indole-3-acetic acid, 5-[[(methylamino)sulfonyl]methyl]- ...	1.00	1.00
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide	1.00	1.00
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide +4.196	1.00	1.00
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide +6.515	1.00	1.00
1-Methylhypoxanthine	8115.67	3974.25
1-Methylhypoxanthine +2.371	1.00	1.00
1-Methylhypoxanthine +2.587	1.00	1.00
1-Methylhypoxanthine +2.74	1.00	1.00
1-Methylhypoxanthine +3.0830002	1.00	7410.25
1-Naphthylamine	47880.33	3634.00
1-Naphthylamine +1.528	1.00	1.00
1-NBD-decanoyl-2-decanoyl-sn-Glycerol	1.00	1.00
1-NBD-decanoyl-2-decanoyl-sn-Glycerol +3.251	1.00	1.00
1-NBD-decanoyl-2-decanoyl-sn-Glycerol +3.287	1.00	1.00
1-Nitro-5,6-dihydroxy-dihydronaphthalene	1.00	1.00
1-Nitro-5,6-dihydroxy-dihydronaphthalene +1.6002351	46758.33	20191.00
1-Nitro-5,6-dihydroxy-dihydronaphthalene +1.8775	1.00	1.00
1-Nitro-5,6-dihydroxy-dihydronaphthalene +2.098	1.00	1.00
1-O-[2-(Acetylamino)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-I...	1.00	1.00
1-O-alpha-D-glucopyranosyl-1,2-eicosandiol	1.00	1.00
1-Octadecanamine	13441.00	14589.25
1-Octadecanamine +3.8815	1.00	1.00
1-Phenylbiguanide	39037.33	26498.75
1-Phenylbiguanide +6.426	1.00	1.00
1-Pyrroline	3967.67	3153.75
1-Pyrroline +5.592	1.00	1.00
(1R,2R)-3-oxo-2-pentyl-cyclopentanehexanoic acid	2501.67	5278.75
(1S)-1-hydroxy-23,24-didehydro-25,26,27-trinorcalciol	8821.00	1.00
(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid	21110.00	5643.00
(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid +1.1285	1.00	1.00
(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid +1.657	1.00	1.00
(1S,2S)-3-oxo-2-pentyl-cyclopentanebutanoic acid +4.813	1.00	1.00
(1S,2S)-3-oxo-2-pentyl-cyclopentanehexanoic acid	1.00	1.00
20-HETE-d6	2899.00	1.00
2-(1-Aziridinyl)ethanol	622296.67	654461.75
2-(1-Aziridinyl)ethanol +5.599	1.00	1.00
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid	3861.67	9533.00
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +1.34	1.00	1.00
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +1.838182	98576.33	7477.50
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid +1.99	1.00	1.00
2,3,3-Triphenylacrylonitrile	1.00	3075000.75
2,3,3-Triphenylacrylonitrile +8.0605	1.00	280517.00
2,3,5-Trimethacarb	836390.67	793813.00
2,3,5-Trimethacarb +5.9592	1.00	1.00
2,3,5-Trimethacarb +6.6106663	1.00	1.00
2,3,5-Trimethacarb +6.6637497	1.00	1.00
2,3,5-Trimethacarb +6.914	1.00	1.00
2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid	1.00	1.00
2,3-Dihydroxynaphthalene	1.00	1.00
2,3-Dihydroxynaphthalene +1.494	1.00	1.00
2,3-Diketo-13,14-dihydro-PGF1a	1.00	1.00
2,3-Dinor-11b-PGF2?	1.00	6905.50
2,3-dinor, 6-keto-PGF1?	1969.33	1499.50
2,3-Dinor-6-keto-prostaglandin F1 a	1.00	2676.25
2,3-dinor Thromboxane B1	1.00	7863.25
2,3-dinor Thromboxane B1 +1.07	1.00	1.00
2,3-dinor Thromboxane B1 +1.2349999	1.00	4509.25
2,3-dinor Thromboxane B1 +1.2355	1.00	1.00
2,3-dinor Thromboxane B1 +1.391	1.00	53400.00
2,3-Diphenyl-1-indanone	1.00	27073.00
2-[3-Ethyl-5-(4-methoxyphenyl)-1H-pyrazol-4-yl]phenol	19360.00	10989.75
2-(3^-Methylthio)propylmalic acid	124474.00	37976.50
(23S,25R)-23,25,26-trihydroxyvitamin D3 / (23S,25R)-23,25,26...	1.00	1819.75
24,24-difluoro-1?,25-dihydroxyvitamin D3 / 24,24-difluoro-1?...	1.00	1.00
24,24-difluoro-25-hydroxyvitamin D3 / 24,24-difluoro-25-hydr...	1.00	1.00
24,24-difluoro-25-hydroxyvitamin D3 / 24,24-difluoro-25-hydr...	3399.00	1.00
2,4,6,8,10-dodecapentaenal	1.00	1.00
2,4,6-Trimethylacetophenone imine	19062.67	23775.50
2,4,7-tridecatrienal	3177.00	1903.50
2,4,7-tridecatrienal +1.107	1.00	1.00
2,4,7-tridecatrienal +1.464	1.00	1.00
2,4-Diamino-6,7-dimethoxyquinazoline	1.00	1.00
2,4-Diamino-6,7-dimethoxyquinazoline +2.2867498	1.00	1.00
2,4-Diamino-6,7-dimethoxyquinazoline +2.3823335	22444.67	1.00
2,4-Diamino-6-hydroxylaminotoluene	132273.67	212258.50
2,4-Diaminoanisole	5239.67	1.00
2,4-Diaminoanisole +3.5993335	10670.67	2125.00
2,4-Dichlorophenoxybutyric Acid, Methyl Ester	1.00	1.00
2,4-heptadienal	1.00	1686.00
24-hydroxy-10Z-tetracosenoic acid	1928.67	2168.25
24-hydroxy-10Z-tetracosenoic acid +4.199875	2376.00	1424.75
24-Nor-5beta-cholane-3alpha,7alpha,12alpha,22,23-pentol	1.00	7375.75
2,4-octadienal	1.00	1.00
(24S)-1?,24-dihydroxy-22-oxa-20-epivitamin D3 / (24S)-1?,24-...	4962.33	22710.00
24S-methylcholest-22E-en-3beta,4beta,5alpha,6alpha,8beta,14a...	1724.33	1.00
2,5-Dichloro-4-oxohex-2-enedioate	466863.67	460778.25
2,5-Dichloro-4-oxohex-2-enedioate +5.9761996	1.00	1.00
2-(5^-Methylthio)pentylmalic acid	1.00	1619.50
(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oy...	1.00	1.00
(25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-27-oy...	1.00	1.00
(25S)-5alpha-cholestan-3beta,6alpha,7beta,8beta,15alpha,16be...	2063.67	4344.25
(25S)-5alpha-cholestan-3beta,6alpha,7beta,8beta,15alpha,16be...	1.00	2278.25
2,5-undecadienal	1.00	1.00
2,5-undecadienal +6.441	1.00	1.00
2,5-undecadienal +7.4126	1.00	3912.75
2,5-Xylidine	1.00	1.00
2,6-Diamino-4-nitrotoluene	29380.33	1.00
2,6-Diamino-4-nitrotoluene +4.256	1.00	1.00
2,6-Dimethoxyphenol	1.00	1.00
26-Hydroxybrassinolide	14891.00	17574.50
26-Hydroxybrassinolide +1.102	3897.00	1.00
26-Hydroxybrassinolide +1.263	1.00	1.00
26-Hydroxybrassinolide +1.3845	1.00	2056.75
26-Hydroxybrassinolide +1.479	1.00	1.00
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol	14641.33	9063.25
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol +1.2	1.00	1.00
27-Nor-5b-cholestane-3a,7a,12a,24,25-pentol +2.394625	6652.33	1.00
27-Norcholestanehexol	1.00	2396.00
27-Norcholestanehexol +1.256	1.00	1.00
2alpha,7beta,15beta,18-tetraacetoxy-cholest-5-en-3alpha-ol	1.00	1.00
2alpha-Methylpregn-4-ene-3,20-dione	1.00	1.00
2-amino-14,16-dimethyloctadecan-3-ol	3251.33	9343.75
2-amino-14,16-dimethyloctadecan-3-ol +1.1455	1.00	1.00
2-Amino-2-methyl-1-propanol	53403.00	46175.00
2-Amino-2-methyl-1-propanol +1.5301111	10830.67	15609.00
2-Amino-2-methyl-1-propanol +5.436218	403020.33	384125.50
2-Amino-2-methyl-1-propanol +5.7185	1.00	1.00
2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid	1.00	1.00
2-Amino-3-methyl-1-butanol	210682.00	147986.75
2-Amino-3-methyl-1-butanol +5.621	1.00	1.00
2-Amino-3-methyl-9H-pyrido[2,3-b]indole	1.00	1.00
2-amino-4-cyano-butanoic acid	1.00	1.00
2-amino-4^-hydroxy-Propiophenone	1.00	1.00
2-amino-4^-hydroxy-Propiophenone +2.058	1.00	6315.75
2-amino-4^-hydroxy-Propiophenone +2.133	1.00	4692.50
2-Amino-4-oxo-6-(erythro-1,2,3-trihydroxyprolyl)-7,8-dihydro...	1.00	1.00
2-Amino-4-oxo-6-(erythro-1,2,3-trihydroxyprolyl)-7,8-dihydro...	1.00	1.00
2-Amino-5-oxohexanoate	98608.33	1.00
2-Amino-5-oxohexanoate +6.7047143	1.00	1831.25
2-amino-8-oxo-9,10-epoxy-decanoic acid	1.00	1.00
2-amino-8-oxo-9,10-epoxy-decanoic acid +1.9973334	1.00	1.00
2-amino-8-oxo-9,10-epoxy-decanoic acid +2.8276	1.00	1.00
2-amino-tetradecanoic acid	1.00	1.00
2-amino-tetradecanoic acid +4.135	1.00	1.00
2-Benzimidazolylguanidine	19426.00	43539.50
2-Benzimidazolylguanidine +6.064	1.00	1.00
2-Benzimidazolylguanidine +7.707	1.00	1.00
2-(beta-D-Glucosyl)-sn-glycerol	1.00	1.00
2-(beta-D-Glucosyl)-sn-glycerol +3.324	1.00	1.00
2 -(Butylamido)-4-hydroxybutanoic acid	1.00	3878.75
2-Chloro-1,4-naphthoquinone	1.00	1.00
2-Dehydro-3-deoxy-L-rhamnonate	1.00	1.00
2-demethylmenaquinone-8	1.00	1516.25
2-Deoxy-2-dimethylamino-alpha-D-Glucose	1.00	2445.50
2^-Deoxymugineic acid	22087.33	4636.50
2^-Deoxymugineic acid +6.1390667	42419.33	3349.75
2^-Deoxymugineic acid +6.6060004	1.00	1.00
2^-Deoxyuridine	21494.00	9729.00
2^-Deoxyuridine +7.0474167	22645.67	1.00
2-(diethylamino)-4^-hydroxy-Propiophenone	1.00	1.00
2-Dimethylamino-5,6-dimethylpyrimidin-4-ol	53473.33	74549.50
2-Dimethylamino-5,6-dimethylpyrimidin-4-ol +7.501401	3402.67	12288.75
2E,4E,8E,10E-Dodecatetraenedioic acid	1.00	1.00
2E,4E,8Z,10E-dodecatetraenoic acid	20617.67	1.00
2E,4E,8Z,10E-dodecatetraenoic acid +1.2168571	6670.67	1.00
2E-hexenol	10213993.00	10625000.00
2E-hexenol +1.193	1.00	3330.75
2-Ethyl-2-methyl-3-hydroxysuccinimide	16055.00	3774.50
2-Ethyl-2-methyl-3-hydroxysuccinimide +2.755	1.00	1.00
2-Ethyltoluene	37952.67	1.00
2-glyceryl-PGF2?	1.00	2654.50
2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-me...	1.00	11248.50
2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-me...	1.00	1.00
2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-me...	1.00	1.00
2H-Benzo[5,6]cyclohepta[1,2-b]pyridin-2-one, 8-chloro-1,5,6,...	1.00	1.00
2-Hexylglycerol	1.00	12002.50
2-Hexynoic acid, 6-hydroxy-	1.00	1.00
2-Hexynoic acid, 6-hydroxy- +7.239529	100396.67	1.00
2-Hexynoic acid, 6-hydroxy- +7.24475	1.00	1.00
2-Hexynoic acid, 6-hydroxy- +7.3039994	1.00	1.00
2H-Indol-2-one, 1,3-dihydro-4-[2-hydroxy-3-[(1-methylethyl)a...	1.00	1.00
2H-Indol-2-one, 1,3-dihydro-4-[2-hydroxy-3-[(1-methylethyl)a...	1.00	1.00
2^-Hydroxy-2,4^,6^-trimethoxychalcone	13036.00	11251.25
2^-Hydroxy-3,7,8,4^,5^-pentamethoxyflavone	2632.67	3971.75
2^-Hydroxy-3,7,8,4^,5^-pentamethoxyflavone +1.5135	1.00	1.00
2^-Hydroxy-3,7,8,4^,5^-pentamethoxyflavone +2.1165	1.00	2092.00
2^-Hydroxy-3,7,8,4^,5^-pentamethoxyflavone +2.384	2363.00	1.00
2^-Hydroxy-3,7,8,4^,5^-pentamethoxyflavone +2.398	1.00	1.00
2^-Hydroxy-3,7,8,4^,5^-pentamethoxyflavone +2.598	3212.00	1.00
2-hydroxy-4- (methylthio) butyric acid	3531.33	5194.25
2-hydroxy-4- (methylthio) butyric acid +3.388	1.00	1.00
2-Hydroxyethinylestradiol	9458.33	2431.75
2-Hydroxyfelbamate	25939.33	9908.75
2-Hydroxyfelbamate +6.2269998	18155.00	1.00
2-hydroxy-heptadecanoic acid	1.00	1.00
2-Hydroxypyridine	1.00	1.00
2-Hydroxypyridine +4.9263334	1.00	1.00
2-Imino-4-methylpiperidine	1.00	10092.25
2-Imino-4-methylpiperidine +4.792	1999.00	1.00
2-Methoxyestradiol-17? 3-sulfate	1.00	1.00
2-methyl-3-Pyrimidin-2-yl-Propionic Acid	1.00	1.00
2-methylbutanal oxime	1.00	2586.50
2-methylbutanal oxime +5.7497144	1.00	1.00
2-methylbutanal oxime +8.576	1.00	1.00
2-Methylbutyroylcarnitine	4731.67	1.00
2-Methylbutyroylcarnitine +1.2622858	56388.67	18519.50
2-methyl-hexanoic acid	6268.67	2743.25
2-Methylindoline	1.00	1.00
2-Methylpyridine	1.00	4008.75
2-methyl-tridecanedioic acid	1.00	7821.50
2-methyl-tridecanedioic acid +1.652	1.00	1.00
2-Naphthylalanine	1.00	1.00
(2-Naphthyl)methanol	1.00	1.00
(2-Naphthyl)methanol +1.33	1.00	5342.00
2-(N-morpholino)ethanesulfonic acid	1.00	6805.25
2-(N-morpholino)ethanesulfonic acid +2.368	1.00	1.00
2-(N-morpholino)ethanesulfonic acid +6.4026666	5043.33	5795.50
2-O-Acetylpseudolycorine	1.00	1.00
2-(Octylthio)ethanol	43547.33	13999.25
2-Oxo-6-methylthiohexanoic acid	1.00	1.00
2-oxo-docosanoic acid	12001.67	14070.25
2-oxo-docosanoic acid +1.0406001	1.00	1.00
2-oxo-docosanoic acid +3.9759285	2657.00	4409.50
2-oxo-docosanoic acid +4.238	1.00	1.00
2-oxo-docosanoic acid +4.595	1.00	1.00
2-oxo-dodecanoic acid	12835.00	20520.50
2-oxo-dodecanoic acid +1.188	3084.33	1.00
2-oxo-dodecanoic acid +1.218	1.00	1.00
2-oxo-heneicosanoic acid	15791.67	15515.00
2-oxo-tetradecanoic acid	2760.00	3096.50
2-oxo-tetradecanoic acid +1.1325	1.00	2739.25
2-Pentacosenoic acid, 2,4-dimethyl-	36983.67	20667.00
2-Phenylbutyramide	1.00	1.00
2-Piperidinecarboxamide, N-(3-hydroxy-2,6-dimethylphenyl)-, ...	1.00	1.00
2-propyl-tridecanoic acid	1.00	1.00
2-Pyridylethanol	1.00	5384.00
2-Pyridylethanol +5.4207144	1.00	1.00
2-Pyridylethanol +5.8159995	1.00	1.00
2-Pyridyl hydroxymethane sulfonic acid	13414.00	5168.25
2-Pyridyl hydroxymethane sulfonic acid +1.5120001	1.00	2123.50
(2R)-2-Hydroxy-2-methylbutanenitrile	5684945.67	7471504.50
(2R)-2-Hydroxy-2-methylbutanenitrile +1.5564287	1.00	15738.00
(2R)-2-Hydroxy-2-methylbutanenitrile +1.6293334	1.00	1.00
(2R)-2-Hydroxy-2-methylbutanenitrile +1.9082668	1.00	40271.50
(2R)-2-Hydroxy-2-methylbutanenitrile +6.33775	22487.67	1.00
(2R)-2-Hydroxy-2-methylbutanenitrile +6.4586663	1.00	1.00
(2R,4S)-2,4-Diaminopentanoate	1.00	14536.50
2R-aminoheptanoic acid	119430.00	588786.00
2R-aminoheptanoic acid +1.449	1.00	1.00
2R-aminoheptanoic acid +1.8225	1.00	6025.00
2R-aminoheptanoic acid +6.2402	1.00	9931.25
2R-aminoheptanoic acid +6.4694	177222.33	29200.50
2R-hydroperoxy-9Z,12Z,15Z-octadecatrienoic acid	1.00	4176.50
2R-hydroxy-pentadecanoic acid	1.00	1341.50
(2S,5S)-trans-Carboxymethylproline	1.00	3856.00
2-Succinylbenzoate	1.00	1.00
2-tetracosanamidoethanesulfonic acid	6186.00	1533.00
2-tridecene-4,7-diynal	3373.00	2600.75
2-undecenal	1.00	1.00
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid	96757.67	104714.75
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +1.137	1.00	1.00
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +1.231	1.00	1.00
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +1.2441562	129605.00	314615.00
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +1.527	1.00	1.00
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +1.6843333	1.00	1.00
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid +1.8395	1.00	1.00
3?,12?-Dihydroxy-5?-cholan-24-oic Acid	3815.67	2336.00
3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid	2778.33	1.00
3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid +1.326	1.00	1.00
3-(1-Carboxyvinyloxy)anthranilate	1.00	1706.00
3-(1-Carboxyvinyloxy)anthranilate +2.365	1.00	1.00
3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol	3331.33	1.00
3-(2,4-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol ...	1.00	1.00
3,3-Difluoro-5alpha-androstan-17beta-yl acetate	1.00	1.00
3,3^-Dimethoxybenzidine	1.00	1.00
3,3-Dimethyl-butanoic acid	5375.67	1.00
3,4,5-Trimethoxybenzoic acid	1.00	1.00
3,4,5-Trimethoxytoluene	3284.33	5699.25
3,4,5-Trimethoxytoluene +2.46	1.00	1.00
3,4-Dihydrospheroidenone	1.00	1.00
3,4-Dihydroxy-3,4-dihydro-9-fluorenone	1.00	1.00
3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-h...	1.00	1.00
3,4-Epoxy-6-methylcyclohexylmethyl-3,4-epoxy-6-methylcyclo-h...	1.00	1.00
3,5,7,2^,4^,5^-Hexamethoxyflavone	1.00	1972.25
35-aminobacteriohopane-32,33,34-triol	1896.00	3028.75
3,5-dichlorosalicylic acid	1.00	1.00
3,5-dichlorosalicylic acid +7.2250004	5848.33	1.00
3?,5?-Tetrahydronorethindrone glucuronide	1.00	1.00
3?,6?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid	1.00	1355.50
3?,6?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid +1.187	1.00	1.00
3?,6?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid +4.138	1.00	1.00
3,6-Dideoxy-L-galactose	1.00	1.00
3,6-dioxo-decanoic acid	5548.00	6254.25
3,6-dioxo-decanoic acid +1.368	1.00	1.00
3,6-dioxo-decanoic acid +6.36	1.00	1.00
3,6-dioxo-decanoic acid +6.77	1.00	1.00
3-(6^-Methylthio)hexylmalic acid	117543.00	52494.50
3-(6^-Methylthio)hexylmalic acid +1.595	1.00	1.00
3-(6^-Methylthio)hexylmalic acid +2.389	9983.33	1.00
(+)-3,7(11)-Acoradiene	1.00	2059.25
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid	9432.00	2295.00
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +1.3784286	1.00	1.00
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +1.4499999	1.00	1.00
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +1.478	1.00	1.00
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +1.4879231	5295.00	15566.25
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid +1.518	1.00	1.00
3?,7?,12?-Trihydroxy-5?-cholan-24-oic Acid	1.00	1.00
3?,7?,12?-Trihydroxy-6-oxo-5?-cholan-24-oic Acid	1.00	1.00
3,7,23-Trioxo-5?-cholan-24-oic Acid	1.00	1.00
3-Acetamidopropanal	1.00	12202.00
3-Acetamidopropanal +2.0993886	188987.67	13705.50
3-Acetamidopropanal +2.5709996	145581.00	106564.25
3-Acetamidopropanal +6.534374	154738.33	169897.00
3-Acetamidopropanal +6.6522503	1.00	1.00
3-alpha,20-alpha-dihydroxy-5-beta-pregnane 3-glucuronide	2673.67	1.00
3-alpha,20-alpha-dihydroxy-5-beta-pregnane 3-glucuronide +6....	1.00	1.00
3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-cholan-24-oic A...	1.00	1.00
3alpha,7alpha,12alpha-trihydroxy-27a,27b-dihomo-5beta-choles...	9544.67	2402.25
3Alpha,7Alpha,12Alpha-trihydroxy-27-nor-5Beta-cholestan-24-o...	9564.67	3315.50
3alpha,7alpha,12alpha-Trihydroxy-5beta-23E-cholestan-26-oic ...	1.00	1.00
3alpha,7alpha,12alpha-Trihydroxy-5beta-23E-cholestan-26-oic ...	1.00	1.00
3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide	26296.00	1.00
3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide +2.0...	4774.33	1.00
3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide +2.1...	1.00	1.00
3-Amino-4-hydroxybenzoic acid	1.00	1.00
3-Aminobenzamide	6176.33	8940.75
3-Amino-L-Tyrosine	7994.33	1.00
3-Amino-?-pinene	4016.00	3517.50
3-Aminoquinoline	1.00	2038.50
?-3 Arachidonic Acid ethyl ester	1.00	1.00
3-Aza-A-homocholest-4a-en-4-one	2541.67	1.00
3beta-Acetoxy-4-oplopanone	1.00	1.00
3-Buten-1-amine	173796.33	91656.50
3-Buten-1-amine +5.163	1.00	1.00
3-Buten-1-amine +5.4347005	8216.33	8195.75
3-Buten-1-amine +6.5351114	12249.00	6590.75
3-Butylidene-7-hydroxyphthalide	4540.67	8973.00
3-Dehydrocarnitine	49192.67	70572.75
3-Dehydrocarnitine +6.185	3726.33	1.00
3-Dehydrocarnitine +6.4708	1.00	1.00
3-Dehydrocarnitine +6.7865	1.00	15496.75
3-Dehydrocarnitine +6.873667	10869.00	1.00
3-Deoxy-3-azido-25-hydroxyvitamin D3	5110.67	1.00
3-Deoxyestradiol	5221.33	1.00
3-Deoxyguanosine	4664.67	1.00
3-Deoxyvitamin D3	1.00	1.00
3^-dihydroxyflurbiprofen	13867.33	1.00
3-Epimacronine	1.00	2421.25
3-Geranyl-4,2^,4^,6^-tetrahydroxy-5-prenyldihydrochalcone	1898.67	1.00
3-Guanidinopropanoate	1.00	10055.50
3-Guanidinopropanoate +6.677	1.00	1.00
3-heptenal	1.00	1.00
3-hexenal	1.00	1.00
3-hexenedial	1.00	15869.00
3-hexenedial +2.2870002	1.00	1.00
3-hexenedial +2.3813334	5497.00	1.00
3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid	3727.00	1.00
3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid +1.1826668	2108.67	21908.50
3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid +1.239	1.00	1.00
3-Hydroxy-1-indanone	1.00	10124.25
3-Hydroxy-1-indanone +1.078	1.00	1.00
3?-Hydroxy-5?-chol-7-en-24-oic Acid	1.00	1.00
3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid	11043.67	7492.50
3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +1.2442415	13534.67	31108.00
3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +1.246	1.00	1.00
3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +1.467	1.00	1.00
3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +1.5216666	1.00	1.00
3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +1.6846249	1.00	4248.25
3?-Hydroxy-5?-chola-7,9(11)-dien-24-oic Acid +1.8387144	11287.67	1.00
3-Hydroxy-5-methylhex-4-enoyl-CoA	1.00	1.00
3-Hydroxyanthranilic acid	1.00	5185.75
3-Hydroxybiphenyl	1.00	1.00
3-Hydroxybiphenyl +4.5870004	1.00	1.00
3-hydroxy-dodecanedioic acid	30254.67	22446.75
3-hydroxy-dodecanedioic acid +1.1628001	4390.67	4726.00
3-hydroxy-dodecanedioic acid +1.497	1.00	1.00
3-Hydroxyisovalerylcarnitine	2104.67	8646.50
3-Hydroxyisovalerylcarnitine +1.212	1.00	1.00
3-Hydroxyisovalerylcarnitine +1.3431001	5539.00	5649.00
(+)-3-hydroxy pelargonic acid	21974.67	21105.00
(+)-3-hydroxy pelargonic acid +4.8395	1.00	1.00
3-hydroxy-tetradecanedioic acid	1.00	1.00
3-hydroxy-tridecanoic acid	1.00	1.00
3-Indoleacetic Acid	1.00	1.00
3-Indolebutyric acid	1.00	1.00
3-Isopropylcatechol	7263.67	1.00
3-ketosphingosine	27369.33	28992.00
3-Methoxyestra-1,3,5(10),16-tetraene	3477.67	4075.50
3-Methoxyestra-1,3,5(10),16-tetraene +1.501	1.00	4727.75
3-methoxy Prostaglandin F1?	2794.67	1.00
3-Methyl-19-nor-17alpha-pregna-1,3,5(10)-trien-17-ol	1.00	1.00
3-Methylamino-1,2-propandiol	26302.33	29781.50
3-Methylamino-1,2-propandiol +6.059719	61474.33	67842.75
3-Methylamino-1,2-propandiol +6.5626197	38987.67	29051.25
3-Methylbutanamine	1.00	33729.25
3-Methylbutanamine +4.68	1.00	1.00
3-Methylorsellinic Acid	2978.67	1.00
3-Methylorsellinic Acid +2.2306666	1.00	1.00
3-Methylorsellinic Acid +4.6575	1.00	1.00
3-Methyluridine	1.00	1.00
3-(N-Nitrosomethylamino)propionitrile	95990.67	1259453.00
3-O-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid	1.00	1.00
3-O-Methylisoetharine	1.00	1311.25
3-O-Methylrimiterol	2532.33	1.00
3-O-Methylrimiterol +6.508	1.00	1.00
3-O-Methylrimiterol +7.7005997	2454.00	2225.25
3-Oxo-5beta-chola-7,11-dien-24-oic Acid	1.00	1.00
3-Oxo-5beta-chola-7,11-dien-24-oic Acid +1.1821666	1.00	5585.25
3-Oxo-5beta-chola-7,11-dien-24-oic Acid +1.47975	1.00	1.00
3-oxohexacosanoic acid	1.00	1277.25
3-oxo-nonanoic acid	1.00	1.00
3-oxo-nonanoic acid +4.9768	1.00	1.00
3-oxo-nonanoic acid +6.1675	1.00	1.00
3-oxo-nonanoic acid +6.269	1.00	1.00
3-Oxopregn-4-ene-20beta-carboxaldehyde dioxime	1.00	1.00
3-oxo-tridecanoic acid	8342.33	1.00
3-Phenylpropionaldoxim	1.00	1.00
(3-Phenylpropionyl)glycine methyl ester	1.00	2252.50
3R-hydroxy-tetradecanoic acid	1.00	8339.00
3R-hydroxy-tetradecanoic acid +1.247	1.00	2404.75
3S-hydroxy-dodecanoic acid	1.00	6152.50
3-tert-Butyl-5-methylcatechol	1.00	1.00
3-Vinylbacteriochlorophyllide d	1.00	1.00
(3Z)-Phytochromobilin	1.00	2718.50
(3Z)-Phytochromobilin +1.17	1.00	1332.50
4-(1-Ethyl-2-phenylbutyl)phenol	5041.00	1.00
4-(2-hydroxy-3-isopropyl-aminopropyl)benzoic scid	1.00	1.00
4,4^-Diaminostilbene	6807.67	1.00
4,4^-Diaminostilbene +6.469	6444.00	1.00
4,4^-(Diphenylethenylidene)bis[N,N-dimethylbenzenamine]	1.00	1.00
4,4^-Sulfonyldiphenol	1.00	1.00
4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol	168916.33	422476.75
4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol +6.738333	1.00	1.00
4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol +7.599687	2107026.33	1475217.50
4,5^-Dimethylangelicin	1.00	1.00
4,5^-Dimethylangelicin +3.153	1.00	1.00
4,7,10,13,16,19-Docosahexaynoic acid	1.00	1.00
4,7-dioxo-octanoic acid	17666.00	15981.00
4,8 dimethylnonanoyl carnitine	1.00	1349.00
4-Amino-1-piperidinecarboxylic acid	11491.67	1.00
4-Amino-2-hydroxylamino-6-nitrotoluene	2283.00	1.00
4-Amino-2-methyl-5-phosphomethylpyrimidine	74747.33	80073.00
4-Amino-2-nitrotoluene	15274.00	34921.75
4-Amino-2-nitrotoluene +2.29125	46570.67	1.00
4-Amino-2-nitrotoluene +2.524	1.00	1.00
4-Amino-6,7-dimethoxy-2-(1-piperazinyl)quinazoline	1.00	1.00
4-Aminobenzenesulfonate	1.00	1.00
4-Aminomethylindole	1.00	1.00
4-Aminomethylindole +1.809	1.00	1.00
4-Aminomethylindole +2.752	1.00	1.00
4-Aminomethylindole +6.156	1.00	1.00
4-Chloro-N1-methyl-N1-(4-carboxy-2-hydroxy-2-methylbutyl)-m-...	1.00	1.00
4-Cumylphenol	1.00	3759.25
4-(dimethylamino)cinnamaldehyde	1.00	1.00
4-(dimethylamino)cinnamaldehyde +4.675	1.00	1.00
4-Dimethylamino-L-phenylalanine	84525.33	1.00
4-Dimethylamino-L-phenylalanine +4.039667	1.00	1.00
4-Dimethylamino-L-phenylalanine +6.6573753	1.00	1.00
4-Dimethylamino-L-phenylalanine +6.7469997	1.00	1.00
4-Dimethylamino-L-phenylalanine +6.7560005	1.00	1.00
4-Dimethylamino-L-phenylalanine +7.8358746	1.00	1.00
(4E,8E,10E-d18:3)sphingosine	64422.67	64743.50
(4E,8E,10E-d18:3)sphingosine +5.1455	1.00	1.00
(4E,8E,9Me-d19:2)sphingosine	1.00	1.00
4E,9Z-Tetradecadienal	102950.67	57888.50
4E-Tridecenyl acetate	1.00	1.00
4-Fluoroaniline	32535.00	45218.75
4-Guanidino-1-butanol	61776.33	21375.50
4-Guanidino-1-butanol +6.732857	55582.00	73299.00
4-Heptyloxyphenol	1.00	113274.75
4-Heptyloxyphenol +1.1393203	331420.00	79889.00
4-Heptyloxyphenol +1.2421111	1.00	1.00
4-Heptyloxyphenol +1.33	1.00	1.00
4-Heptyloxyphenol +8.057	1.00	1.00
4-Hydroxy-2-quinolone	10478.00	1.00
4-Hydroxy-2-quinolone +1.213	1.00	1.00
4-Hydroxy-2-quinolone +1.6017001	10159.67	2233.75
4-Hydroxy-2-quinolone +1.877	1.00	1.00
4-Hydroxy-2-quinolone +2.329	1.00	1.00
4-Hydroxy-2-quinolone +2.372	1.00	1.00
4-hydroxy-3,5-bis(1-methylethyl)phenyl glucuronide	4401.00	1.00
4-Hydroxyfurano[2^^,3^^:6,7]aurone	1.00	1.00
4-(Hydroxylamino)-N,N-dimethylaniline	1.00	1.00
4-Hydroxylevamisole Glucuronide	1780.00	1532.75
4^-Hydroxyminoxidil	3271.33	1.00
4-Hydroxyphenylretinamide	2311.00	1.00
4^-Hydroxytrimethoprim	21369.00	50393.75
4-Isopropylbenzoic acid	1.00	1.00
4-keto palmitic acid	3206.33	1.00
4-keto palmitic acid +1.1575	1.00	1.00
4-keto pentadecanoic acid	1.00	1.00
4-Methoxytyramine	1.00	29410.50
4-Methoxytyramine +6.6496663	1.00	1.00
4-Methyl-5-thiazoleethanol	1.00	14411.00
4-Methylaminobutyrate	158428.67	123119.00
4-Methylaminobutyrate +1.7296667	6774.00	1.00
4-Methylaminobutyrate +6.4024	1.00	24997.50
4-Methylaminobutyrate +6.603	1.00	1.00
4-Methylaminobutyrate +6.781	1.00	1.00
4-Methylhistamine	1.00	1.00
4-Methylhistamine +7.272	1.00	6209.50
4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone	9085.00	8139.25
4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone +7....	1.00	3271.75
4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol	1.00	1.00
4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol +1.838...	1.00	1.00
4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol +7.831...	4024.33	1.00
4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanol +8.451	8219.67	1.00
4-Naphthalimidobutyric Acid	1.00	1.00
4-Nitroestrone	1.00	1.00
4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanone	4367.67	1.00
4-Nitrotoluene	1.00	6969.75
4-Nitrotoluene +1.788	1.00	1.00
4-Nitrotoluene +6.6433334	3422.67	38669.50
4-octenal	1.00	1.00
4-octenal +1.145	1.00	1.00
(4OH,8Z,t18:1) sphingosine	2055.00	1545.50
(4OH,8Z,t18:1) sphingosine +1.29	1.00	1.00
4-Oxo-1-(3-pyridyl)-1-butanone	5288.33	10642.75
4-Oxo-1-(3-pyridyl)-1-butanone +2.414	1.00	2340.25
4-Oxo-1-(3-pyridyl)-1-butanone +3.581	1.00	3072.75
4-oxo capric acid	1.00	1.00
4-Oxovalproic acid	22454.67	18791.25
4-Oxovalproic acid +6.3677998	1.00	6036.25
4-Oxovalproic acid +6.5709996	1.00	1.00
4-Oxovalproic acid +7.7280765	12163.33	6693.75
4-PIOL	8007.67	10049.50
4-PIOL +7.76625	1.00	10403.75
4-PIOL +7.914	1.00	1.00
4S,5S-antillatoxin A	1.00	1.00
4-Sulfobenzyl alcohol	1.00	1.00
4-tert-Octylphenol	1.00	10002.50
4-tert-Octylphenol +5.1075	1.00	1.00
4-(Trimethylammonio)but-2-enoate	215112.33	241984.25
4-(Trimethylammonio)but-2-enoate +6.1977997	1.00	1.00
4-(Trimethylammonio)but-2-enoate +6.6723886	1.00	13969.00
4-Vinylcyclohexene	15390.67	1.00
4-Vinylcyclohexene +1.104	1.00	1.00
4-Vinylcyclohexene +1.3033333	1.00	4270.00
4Z-tetradecenoic acid	2851.00	1.00
4Z-tetradecenoic acid +1.25875	1.00	1665.00
4Z-tetradecenoic acid +1.3352499	1.00	2094.00
5-(3,4-Dihydroxyphenyl)-5-phenylhydantoin	1.00	1.00
54:3 SLBPA	3408.67	1.00
5(6)-EpETrE-EA	2625.00	2134.75
5,7,3^,4^,5^-Pentahydroxyflavanone	1.00	1.00
5,7,3^-Trihydroxy-4^,5^-dimethoxy-6,8-di-C-methylflavanone	1.00	1.00
5,7,3^-Trihydroxy-6,4^,5^-trimethoxyflavanone	1.00	1.00
5-Acetamidovalerate	1.00	7954.75
5-Acetamidovalerate +1.913	1.00	1.00
5-Amino-1-ribofuranosylimidazole-4-carboxyamide	54545.33	4220.50
5?-Androstan-3?,17?-Diol	6453.67	9857.75
5-Azacytidine	1.00	1.00
5beta-Chola-3,8(14),11-trien-24-oic Acid	1.00	8449.25
5beta-Chola-3,8(14),11-trien-24-oic Acid +1.005	1.00	1.00
5beta-Chola-3,8(14),11-trien-24-oic Acid +1.2441483	9341.33	20405.50
5beta-Chola-3,8(14),11-trien-24-oic Acid +1.5235	1.00	1.00
5beta-Chola-3,8(14),11-trien-24-oic Acid +1.688125	1.00	4220.25
5beta-Chola-3,8(14),11-trien-24-oic Acid +1.8381667	11419.33	1.00
5?-Cholane-3?,6?,24-triol	1.00	1.00
5?-Cholestane-3?,7?,25,26-tetrol	1.00	1.00
5?-Cyprinolsulfate	1.00	1.00
5?-Cyprinolsulfate +1.353	1.00	1.00
5^-Deoxy-5^-fluoroadenosine	1.00	1.00
5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid	40581.67	1.00
5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid +7....	29962.67	1.00
5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-h...	1.00	1.00
5-Hydroxy-3,4-dihydrocarbostyryl	1.00	1.00
5-Hydroxy-3,4-dihydrocarbostyryl +1.246	1.00	1.00
5-Hydroxy-3,4-dihydrocarbostyryl +2.95	1.00	1.00
5-Hydroxy-3,4-dihydrocarbostyryl +3.5035	1.00	2523.00
5-Hydroxybuspirone	1.00	1.00
5-Hydroxydopamine	1.00	13847.25
5-Hydroxydopamine +2.564	1.00	1.00
5-Hydroxydopamine +2.883	1.00	1.00
5-Hydroxydopamine +6.352667	1.00	1.00
5-Hydroxydopamine +6.5967503	1.00	1.00
5-Hydroxyectoine	44523.67	45790.00
5-Hydroxyectoine +7.287	7287.00	1.00
5-Hydroxyectoine +7.6464996	1.00	1.00
5-Hydroxyectoine +7.736	1.00	1489.00
5-Hydroxyindol-2-carboxylic acid	1.00	1.00
5-Hydroxymethylcimetidine	1.00	1.00
5-Methoxytryptophan	11489.67	9700.75
5-methyl-octadecanoic acid	1.00	1.00
5-Methylthiopentanaldoxime	1.00	34764.75
5-Nitro-2-Phenylpropylaminobenzoic Acid [Nppb]	1.00	1.00
(5-Phenyl-1,2,4-triazol-3-yl)urea	8616.33	7074.50
5-Phenyl-1,3-oxazinane-2,4-dione	1.00	3895.75
(+/-)-5-[(tert-Butylamino)-2^-hydroxypropoxy]-1,2,3,4-tetrah...	1.00	2138.50
(+/-)-5-[(tert-Butylamino)-2^-hydroxypropoxy]-1,2,3,4-tetrah...	1.00	1.00
5-trans U-44069	1.00	2051.00
5Z,9Z-hexadecadienoic acid	1.00	1.00
5Z,9Z-Tridecadienyl acetate	21543.67	20252.25
5Z,9Z-Tridecadienyl acetate +1.1930001	1.00	2263.25
6-(1,2,3,4-Tetrahydro-6-hydroxy-2-naphthyl)-2(1H)-pyridone	1.00	1.00
6-[5]-ladderane-1-hexanol	1.00	1.00
6,7-Dichloro-3-Hydroxy-2-Quinoxalinecarboxylic Acid	1.00	1.00
6,7-Dichloro-3-Hydroxy-2-Quinoxalinecarboxylic Acid +2.924	1.00	1.00
6,7-Dimethyltetrahydropterin	1.00	2517.75
6,8-Dihydroxypurine	4502.00	18666.50
6-(Allylthio)purine	1.00	1.00
6-(alpha-D-Glucosaminyl)-1D-myo-inositol	6899.67	1724.75
6-(alpha-D-Glucosaminyl)-1D-myo-inositol +3.233	5591.00	1.00
6alpha-Fluoro-17-hydroxypregn-4-ene-3,20-dione acetate	1.00	1.00
6-Benzylaminopurine	1.00	1.00
6-Benzylaminopurine +6.399	1.00	1.00
6-Benzylaminopurine +6.44	1.00	1.00
6-bromo-5,9-hexacosadienoic acid	3778.00	1.00
6-bromo-5,9-hexacosadienoic acid +4.328	1.00	1.00
6-bromo-5,9-hexacosadienoic acid +4.4300003	6419.67	1.00
6-Dimethylaminopurine	1.00	1.00
6-Dimethylaminopurine +6.2795	1.00	1.00
6E-Dodecen-1-ol	8917.67	5933.00
6E-Dodecen-1-ol +4.278	1.00	1.00
6E-nonenoic acid	1.00	1.00
(+/-)-6-Hydroxy-3-oxo-alpha-ionol	17777.67	3998.50
6-hydroxy caproic acid	1.00	1.00
6?-Hydroxy-castasterone	2670.67	1.00
6-Hydroxyindolelactate	1.00	1.00
6-Hydroxyindolelactate +1.861	1.00	1.00
6^?-Hydroxylovastatin	1.00	2728.00
6-Imino-5-oxocyclohexa-1,3-dienecarboxylate	1.00	1551.25
6-Methylpretetramide	1.00	1.00
6-methyltetrahydropterin	19858.00	15132.25
6-nonenal	1.00	8508.25
6-nonenal +1.1750001	3212.00	1.00
6-nonenal +1.763	1.00	1.00
6-nonenal +5.1619997	1.00	1.00
6-O-Methylguanine	185106.67	145457.25
6-Oxocineole	3468.67	5823.25
6-Oxocineole +1.26005	17014.33	4056.50
6-Oxocineole +1.415	1.00	1.00
6-piperazin-1-yl-Isoquinoline	1.00	1.00
6-piperazin-1-yl-Isoquinoline +8.097	1.00	1.00
6-Sialyl-N-acetyllactosamine	2659.67	1976.50
6Z-hexadecenoic acid	1.00	1.00
7,12-Dimethylbenz[a]anthracene	1.00	1874.25
7-(3-Methylbut-2-enyl)-L-tryptophan	1.00	1.00
7-(3-Methylbut-2-enyl)-L-tryptophan +2.097	1.00	2983.50
7,8-Diaminononanoate	20374.00	60900.75
7,8-Diaminononanoate +6.031	1.00	1.00
7,8-Dihydro-14-hydroxynormorphine	1.00	1.00
7a-Ethynylestradiol 3-glucuronide	1.00	1.00
7a-Ethynylestradiol 3-glucuronide +1.4805	1.00	1.00
7alpha-Hydroxytestololactone	7965.33	6038.00
7alpha-Hydroxytestololactone +1.532	2013.00	1.00
7alpha-Hydroxytestololactone +6.308	1.00	1.00
(+)-7beta-Hydroxy-15-beyeren-19-oic acid	1.00	1380.75
7-Deacetylkhivorin	1.00	1.00
7H-Dibenzo[c,g]carbazole	1.00	1.00
7H-Dibenzo[c,g]carbazole +7.6464996	1.00	5992.25
7?-Hydroxy-7-Desacetoxykhivorinic Acid, Methyl Ester	1.00	1.00
7-Hydroxytacrine	1.00	1.00
7-Hydroxytrifluoperazine glucuronide	1.00	1.00
7-Hydroxytrifluoperazine glucuronide +2.5405002	1.00	1.00
7-Hydroxytrifluoperazine glucuronide +3.257	1.00	1.00
7-Mercaptoheptanoylthreonine	2003.33	1.00
7-Methoxy-2,2,4-trimethyl-3-(4-methoxyphenyl)-2H-1-benzopyra...	1.00	1.00
7-Methylthioheptanaldoxime	17893.00	10600.50
7-Methylxanthine	8526.67	7288.75
7-Methylxanthine +2.0888	2906.00	2777.00
7-Methylxanthine +3.2965002	1.00	1.00
7-Methylxanthine +3.3950768	11906.67	12449.75
7-nonynoic acid	20644.33	7106.00
7-nonynoic acid +1.3032776	8194.33	50694.75
7-nonynoic acid +1.342	1.00	1.00
7-octenoic acid	1.00	1308.00
7-Oxoheptanoic acid	46896.33	107828.00
7-Oxoheptanoic acid +6.545166	21416.33	3339.75
7-Oxoheptanoic acid +6.91475	1.00	1.00
7-Oxoheptanoic acid +7.3506665	1.00	16051.25
7-Oxoheptanoic acid +8.1285	1.00	5120.00
7-Sulfocholic acid	1971.67	1714.50
7-Tridecenoic acid; C13:1n-6	5778.67	1986.25
7-Tridecenoic acid; C13:1n-6 +1.0925	3411.00	1.00
7Z,10Z,13Z-docosatrienoic acid	1.00	1.00
7Z-hexadecen-1-ol	3862.33	9269.00
7(Z)-Pentacosene	5105.67	15047.25
7(Z)-Tricosene	1.00	1891.25
8,11,14-Nonadecatriynoic acid	7111.33	8331.75
8-(5-hexyl-furan-2-yl)-octanoic acid	1.00	4782.50
8-(5-hexyl-furan-2-yl)-octanoic acid +1.164	1.00	1.00
8,9-dihydroxy-5,11,14-eicosatrienoic acid	1.00	1.00
8,9-dihydroxy-5,11,14-eicosatrienoic acid +1.143	1.00	1.00
8-Azaspiro[4.5]decane-8-butanoic acid, 7,9-dioxo(buspirone m...	1.00	1.00
8-Azaspiro[4.5]decane-8-butanoic acid, 7,9-dioxo(buspirone m...	1.00	1.00
8-D-Olivosyl-landomycin	1.00	1.00
8-D-Olivosyl-landomycin +5.608	1.00	1.00
8E,10E-Pentadecadienyl acetate	1.00	1.00
8E-Heptadecenedioic acid	1.00	1.00
8-Epiiridotrial glucoside	1.00	1.00
8?-estra-1,3,5(10)-trien-3,17?-diol	1.00	1.00
(±)8-gingerol	34825.33	44368.00
(±)8-gingerol +1.158	1.00	1.00
8-Hydroxy-7-methylguanine	11498.33	9039.75
8-Hydroxyadenine	12629.33	5947.25
8-Hydroxyadenine +2.9486666	3956.67	1.00
8-Hydroxyadenine +3.9255457	1.00	3611.00
8-Hydroxyapigenin 8-(6^^-E-p-coumaroylglucoside)	1.00	1.00
8?-Hydroxycarapin, 3,8-Hemiacetal	1.00	1.00
8-Hydroxyguanosine	1.00	1.00
8-Isoquinoline methanamine	1.00	1.00
8-methoxy-13-hydroxy-9,11-octadecadienoic acid	1.00	1.00
8-methylcaffeine	8753.67	14258.00
8-methylcaffeine +1.694	1.00	1.00
8-methylcaffeine +1.7191664	7344.00	1.00
8-methylcaffeine +6.0638576	1.00	1.00
8-oxo-9,11-octadecadiynoic acid	1.00	1.00
8-Prenyllepidissipyrone	1.00	1.00
8-tridecynoic acid	22537.67	8056.00
8-tridecynoic acid +1.129	1.00	1.00
8-tridecynoic acid +6.5343337	1.00	1.00
8Z-heptadecenoic acid	1.00	2391.25
8Z-heptadecenoic acid +1.202	1.00	1.00
8Z-heptadecenoic acid +6.959	1.00	1.00
8Z-undecenoic acid	1.00	10091.75
9,10-epoxy-13-hydroxy-11-octadecenoic acid	2195.33	2185.50
9,10-epoxy-13-hydroxy-11-octadecenoic acid +1.2173529	4612.67	7069.75
9,10-epoxy-13-oxo-11-octadecenoic acid	1.00	10597.25
9,10-epoxy-13-oxo-11-octadecenoic acid +1.129	1.00	3470.00
9,11alpha-epoxy-6alpha-acetoxy-cholest-7-en-3beta,5alpha,19-...	1936.00	1.00
9,11-Octadecadiynoic acid, 8-oxo-	1.00	3894.75
9,12-dioxo-dodecanoic acid	147694.67	99261.50
9,12-dioxo-dodecanoic acid +1.174	1.00	1.00
9,13-dihydroxy-12-ethoxy-10-octadecenoic acid	5487.67	1.00
9-amino-nonanoic acid	1.00	1.00
9-amino-nonanoic acid +4.134	1.00	1.00
9-amino-nonanoic acid +4.45	1.00	1.00
9-Chloro-11beta,17beta-dihydroxy-17-methylandrost-4-en-3-one	1.00	1.00
9E,11-Dodecadienal	25672.00	10190.25
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid	1.00	44608.50
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid +1.503	1.00	1.00
9-hydroxy-16-oxo-hexadecanoic acid	1.00	2658.75
9-Nitrooleate	1.00	1.00
9-O-Demethyl-2alpha-hydroxyhomolycorine	1.00	1.00
9-O-Demethyl-2alpha-hydroxyhomolycorine +1.349	1.00	1.00
9-O-Demethyl-2alpha-hydroxyhomolycorine +1.591	1.00	1.00
9-O-Demethyl-2alpha-hydroxyhomolycorine +3.184	1.00	1.00
9-OxoOTrE	5275.33	4109.25
9R,10S,18-trihydroxy-stearic acid	1.00	9171.00
(9R,13R)-1a,1b-dihomo-jasmonic acid	1.00	1.00
9S,10S,11R-trihydroxy-12Z-octadecenoic acid	5542.00	26425.75
9S,10S,11R-trihydroxy-12Z-octadecenoic acid +1.2165	1.00	1615.50
9-tridecynoic acid	6330.00	3259.50
9-undecynoic acid	1.00	5146.25
9-undecynoic acid +1.155	1.00	1.00
9Z,12E,15Z-octadecatrienoic acid	15357.67	6888.25
9Z,12E,15Z-octadecatrienoic acid +1.1836667	2504.00	1.00
9Z,12E,15Z-octadecatrienoic acid +1.33575	1.00	2209.75
9Z-Heptadecenal	17569.00	1.00
9Z-Octadecene-12,14-diynoic acid	1.00	1.00
a-[1-(diethylamino)ethyl]-p-hydroxy-Benzyl alcohol	1.00	1.00
a-[1-(ethylamino)ethyl]-p-hydroxy-Benzyl alcohol	1.00	1.00
A 80987	1.00	1.00
A 80987 +1.0995	1.00	6083.25
Acarbose (M8)	1.00	4042.50
Acebutolol	1.00	1.00
Acetone cyanohydrin	6595.67	4157.50
Acetone cyanohydrin +6.703	1.00	7355.25
Acetophenazine	119126.67	106874.75
Acetyl-11-keto-B-Boswellic Acid, 3-	1.00	1.00
Acetylagmatine	1.00	6231.25
Acetylcholine	10569111.67	7598891.50
Acetylenic acids	1.00	1.00
Acetylenic acids; 10-Heptadecen-8-ynoic acid, (E)-; Pyrulic ...	10054.33	4090.25
Acetyleugenol	1.00	1.00
Acetylpseudotropine	1.00	1.00
Acexamic Acid	8636.00	2981.75
Acexamic Acid +7.4985	1.00	3538.00
Acrylamide	1.00	1.00
Actinidine	6500.00	4697.75
Ac-Tyr-OEt	1.00	1.00
Ac-Tyr-OEt +5.34	1.00	7390.25
Ac-Tyr-OEt +6.5769997	1.00	1.00
Ac-Tyr-OEt +6.7226663	1.00	34775.75
Adenine	64750.00	9639.00
Aeroplysinin 1	1.00	1452.50
AG-99	1.00	6379.75
AG-99 +3.261	1.00	1.00
Agavegenin A	1.00	1.00
AGC	7146.33	18424.00
Agecorynin D	1.00	6035.50
Agomelatine	1.00	1.00
Aknadicine	1.00	1.00
AL 8810 ethyl amide	1.00	1.00
Ala Asn Asn	2619.67	2280.75
Ala Ile Ile	1.00	1.00
Alanopine	1.00	1.00
?-Alanyl-L-arginine	1.00	1.00
?-Alanyl-L-arginine +7.9485	3675.67	1.00
Ala Pro	1.00	6731.00
Ala Pro +7.4105997	6343.00	1.00
Ala Trp	1.00	1.00
Ala Trp Ala	1.00	8016.00
Ala Trp Glu	1.00	1.00
albendazole sulfone	1.00	2323.00
Albomaculine	1.00	1.00
Allopumiliotoxin 267A	1.00	6915.25
Allopumiliotoxin 267A +5.434	1.00	1.00
Allopumiliotoxin 267A +5.5225	1.00	1.00
allopurinol	1396634.33	1147551.25
allopurinol +3.0236669	162592.00	77611.75
allopurinol +3.156	5824.00	1.00
all-trans-Dehydroretinal	3706.33	1829.75
all-trans-hexaprenyl diphosphate	1.00	9966.50
all-trans-hexaprenyl diphosphate +4.4986877	2262.33	26935.00
all-trans-hexaprenyl diphosphate +4.5815387	35340.33	232592.75
all-trans-hexaprenyl diphosphate +5.21775	1.00	2561.50
Allyl chloride	1.00	12908.00
alpha-[3-(Nitrosoamino)propyl]-3-pyridinemethanol	1.00	1.00
alpha,4,2^-Trihydroxy-4-O-geranyldihydrochalcone	3104.67	3093.75
alpha-Amylcinnamaldehyde	1.00	3651.00
alpha-Methylstyrene	24095.00	13637.50
alpha-Methylstyrene +1.095	1.00	1.00
alpha-Methylstyrene +7.186	1.00	1.00
alpha-Sanshool	1.00	1.00
Alpinine	1.00	1.00
Amdinocillin	1.00	9525.50
Amino acid(Arg-)	35404.00	10092.25
Amino acid(Arg-) +6.28	1.00	1.00
Amino acid(Arg-) +8.681333	1.00	1.00
aminocaproic acid	21644.67	17970.75
aminocaproic acid +1.2785	1.00	1.00
aminocaproic acid +4.5415	1.00	9598.25
aminocaproic acid +6.4613338	1.00	8182.00
aminocaproic acid +6.903	1.00	1.00
AminoDHQ	1.00	1.00
aminohippuric acid	1.00	1.00
Amiprilose	1.00	1.00
Amiprilose +1.0855	1.00	1337.25
Ammodendrine	2971.33	1.00
Ammodendrine +6.370333	1.00	1.00
Ammodendrine +6.915	1.00	1.00
Ammodendrine +7.22	22661.33	7113.00
Ampicilloic acid	1.00	1.00
AM-toxin I	1.00	1.00
AM-toxin I +1.843	1.00	1.00
AM-toxin I +6.5865	1.00	1.00
Anandamide (20:2, n-6)	6065.00	7769.50
Anandamide (20:2, n-6) +1.1666154	24562.67	19945.50
Anandamide (20:2, n-6) +1.2969999	1.00	1.00
Anandamide (20:l, n-9)	2046.00	1.00
Anapheline	1.00	2925.50
Anastrozole	1.00	1.00
Angolensic Acid, Methyl Ester	1.00	1.00
Anhalonidine	1.00	1.00
Anhalonidine +1.574	1.00	1.00
Anhalonidine +2.08	1.00	1559.25
Anhalonidine +4.718778	18398.00	22367.50
Anhalonidine +6.065	4213.33	1.00
Anhalonidine +6.218	1.00	1.00
Anopterine	2136.00	1.00
A-Norpregn-3(5)-ene-2,20-dione	5698.00	5890.25
A-Norpregn-3(5)-ene-2,20-dione +1.341	1.00	1.00
Ansamitocin P3	1.00	2069.50
anteiso (4E,14-methyl-d16:1) sphingosine	1.00	1.00
anteiso (4E,14-methyl-d16:1) sphingosine +1.075	1.00	1.00
Anthopleurine	10131.33	1.00
Anthranilic acid	8570.33	1.00
Anthranilic acid +5.6640005	10510.67	1.00
Anthranilic acid +6.9264164	27962.00	51419.50
Antibiotic JI-20A	1.00	1.00
Antimony tartrate	1.00	1.00
Apigenin 7-rhamnosyl-(1-6)-(4^^-E-p-methoxycinnamoylglucosid...	39142.00	33484.00
Aprobarbital	1.00	2084.00
Arabinosylhypoxanthine	109541.67	61870.00
Arborinine	26758.00	40143.00
Arborinine +1.8623333	1.00	3037.50
Arborinine +1.935	1.00	1.00
Arbutin	1.00	1451.50
Arctiopicrin	1716.00	1.00
Arecaidine	1.00	1.00
Arecoline	1.00	1.00
Arene oxide	15778.67	1.00
Arene oxide +8.076	1.00	8484.00
Arg Asp Lys	1.00	2138.50
Arg Gln Arg	1.00	2153.00
Arg Gly Cys	1.00	1.00
Argininic acid	14815.00	23225.50
Arg Leu Arg	1.00	1.00
Arg Leu Ile	1.00	1.00
Arg Met Cys	1.00	1.00
Arg-OEt	1.00	6948.25
Arg Phe	1.00	1.00
Arg Pro Arg	1.00	1.00
Arg Pro Gly	1.00	1.00
Arg Trp Trp	1.00	1715.25
Arg Trp Trp +1.241	1.00	6087.50
Artoindonesianin B	19562.67	2565.00
(-)-AS 115	1.00	2810.50
(-)-Asbestinine 2	1.00	3042.25
Ascidiacyclamide	44383.00	38673.50
Asn Arg His	1.00	1.00
Asp Ala His	1.00	1.00
Asp Ala His +3.404	1.00	2307.75
Aspidinol	1.00	1.00
Asp Val Ser	1.00	1.00
Athamantin	1.00	1.00
(+)-Atherospermoline	1.00	1.00
Atorvastatin	1.00	2494.00
Atorvastatin +1.8387501	1956.67	1.00
Atorvastatin Metabolite(meta)	9697.33	10065.75
Atracurium (Quaternary monoacrylate)	1.00	1.00
Atraton	6479.00	4960.75
Atraton +6.509	1.00	1.00
Atropaldehyde	1.00	1.00
Atropine	1.00	1.00
Auriculasin	1.00	1.00
Avermectin A1a monosaccharide	1.00	1.00
Avermectin A1a monosaccharide +1.681	1.00	1.00
Avermectin A1a monosaccharide +1.798	1.00	1.00
Avermectin A1a monosaccharide +7.483	1.00	1.00
Avermectin A1a monosaccharide +7.5135	1.00	3103.50
Avermectin A1a monosaccharide +7.571001	5713.33	23168.25
Avermectin A2a	1.00	1.00
Axisothiocyanate 3	39324.67	32103.75
Axisothiocyanate 3 +1.12825	9008.67	10967.50
Axisothiocyanate 3 +7.993	1.00	5675.00
Axisothiocyanate 3 +8.046	1.00	8288.75
Azafenidin	15508.33	3080.00
Azafenidin +1.0753332	1.00	1.00
Azoprocarbazine	6293.00	1.00
B-(4-Fluorobenzoyl)propionic acid	1.00	2379.00
B-(4-Fluorobenzoyl)propionic acid +7.5972004	8513.33	6637.25
bacteriohopane-32,33, 34-triol-35-carbamate	1.00	1303.25
Baptifoline	1.00	1.00
Barbital	1.00	2828.00
Barbital +2.3965	1.00	1631.75
Barbital +6.54	1.00	1.00
Barbital +7.186	1.00	1.00
Barbital +7.302	1.00	1.00
BAY-60-7550	1.00	1.00
BAY-60-7550 +1.4426666	1.00	1.00
b-D-Galactopyranose	1.00	1.00
b-D-Glucopyranosiduronic acid, 6-(3-oxobutyl)-2-naphthalenyl	8603.00	17551.00
b-D-Glucopyranosiduronic acid, 6-(3-oxobutyl)-2-naphthalenyl...	1.00	5469.00
Bellendine	1.00	1.00
Bellendine +6.342	1.00	1.00
Benazepril	4624.67	1.00
Benzo[a]pyrene-7,8-dihydrodiol-9,10-oxide	1.00	1803.25
Benzo[a]pyrene-trans-11,12-dihydrodiol	1.00	3747.25
Benzoylagmatine	9627.33	23202.75
Benzoylagmatine +1.195	2279.33	1.00
Benzoylagmatine +9.124	1.00	1.00
Benzphetamine	1.00	1.00
Benzyl (2R,3S)-2-methyl-3-hydroxybutanoate	1.00	4489.25
benzylazanium	1.00	1.00
benzylazanium +5.4168005	1.00	1.00
Benzylbutylphthalate	1.00	1.00
Benzyl chloride	1.00	9515.25
Benzyloxyphenylisoserine Methylester	7177.67	1.00
Benzyloxyphenylisoserine Methylester +1.3226666	5984.33	1513.25
Benzyloxyphenylisoserine Methylester +1.994	1.00	1510.00
Benzylsuccinate	1.00	1.00
Berbamunine	1.00	1.00
Berbamunine +2.626	1.00	2426.75
Bestatin	1.00	3072.75
Bestatin +2.7370002	1.00	1.00
Bestatin +3.1152	1.00	1.00
Bestatin +3.3625	1.00	1.00
Bestatin +3.431	1.00	1.00
Bestatin +6.386	1.00	1.00
Bestatin +6.438714	1.00	1.00
Bestatin +7.646	1.00	1.00
Bestatin +8.5805	1.00	15031.00
beta-D-Gentiobiosyl crocetin	1.00	1.00
beta-D-Glucosyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecapr...	9377.33	14106.75
Betaine	815013.67	1078544.00
Betaine +6.2143884	17114.00	22141.50
Betaine +6.535154	531886.67	501347.75
Bethanechol	1.00	16438.50
b-Glucose	1.00	1.00
Bicalutamide	4957.33	1.00
Bifenazate	107588.67	35499.00
Bifenazate +2.0	1.00	1.00
Bifenazate +2.097	1.00	3181.00
Bikhaconitine	1.00	1752.25
BILA 2185BS	1.00	6167.00
Biopterin	1.00	1.00
Bioresmethrin	1.00	2306.25
Bioresmethrin +6.0765	1.00	1.00
Biotripyrrin-b	2125.00	5580.50
Bis (2-hydroxypropyl) amine	7944284.67	7218054.25
Bis (2-hydroxypropyl) amine +5.68275	36098.33	33406.00
bis(4-fluorophenyl)-Methanone	1.00	2978.50
Bisacodyl diphenol	9011.33	6442.50
Bisacodyl diphenol +1.2273333	1.00	1.00
Bis(glycerophospho)-glycerol	1.00	1585.00
Boc-Asn	36050.67	56055.00
Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe	4733.33	3479.00
Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe +1.408	1.00	1320.50
B-Octylglucoside	38523.67	38685.25
B-Octylglucoside +1.194	1.00	1.00
Brosimacutin B	7441.33	12021.00
Brosimacutin B +1.0826429	4726.00	1.00
Brucine	1.00	1.00
Bufotalin	1.00	1.00
Bufotalin +3.264	1.00	1.00
Bullatacinone	5371.33	7199.75
butalbital	1.00	1890.75
butalbital +2.6065	1.00	1.00
butalbital +3.475	1.00	1.00
butalbital +4.157	1.00	1.00
butalbital +6.476	5264.00	1.00
butalbital +6.48	1.00	1.00
Butopyronoxyl	1.00	1.00
Butopyronoxyl +1.1	1.00	1.00
Butopyronoxyl +1.1004	10368.00	1.00
Butopyronoxyl +1.6455001	1.00	7398.00
Butralin	1.00	3984.00
Butralin +6.9285	2525.00	1.00
BW 723C86	1.00	1.00
BW 723C86 +6.46	1.00	1.00
Byakangelicin	2068.67	1.00
C12:4n-2,4,8,10	3547.33	1.00
C12:5n-1,3,5,7,9	1.00	2985.00
C14:5n-1,3,5,7,9	1.00	1.00
C16:4n-4,8,10,14	1.00	1.00
C17 Sphinganine	17833.33	16582.50
C17 Sphinganine +4.14	1.00	1.00
C22:2n-9,17	19181.33	11745.50
C22:5n-3,7,10,14,18	1.00	1.00
C22:5n-3,7,10,14,18 +1.689	1.00	1.00
C75	1.00	1.00
Callytriol C	1.00	1.00
Calomelanol G	1.00	8153.00
Calycanthidine	1.00	1.00
Camptothecin	114692.33	41753.25
Candimine	1.00	1.00
Canthiumine	1.00	1.00
Canthiumine +1.508	1.00	1.00
Capillartemisin A	1.00	2527.00
Capillartemisin B	4376.00	1.00
Capillartemisin B +2.004	1.00	1.00
Capryloylglycine	1.00	1950.00
Capryloylglycine +7.483	1.00	1.00
Capsaicin	35208.00	1.00
Capsi-amide	6574.00	27475.75
carbenicillin	1.00	1315.50
Carbidopa	1.00	1.00
Carbofuran	1.00	1.00
Carboxynorspermidine	1.00	1.00
Carboxyspermidine	5489.00	6277.25
Cardiogenol C	1.00	3150.00
Cardiogenol C +1.1026667	1.00	2702.50
Cardiogenol C +1.418	1.00	1.00
Caribine	1.00	1.00
Carmamycin A	6049.00	4776.50
Carnitine	33816.67	7953.50
Carolinianine	1.00	1.00
Carolinianine +4.4344997	12023.00	1.00
Carpipramine	1.00	1.00
Carteolol	1.00	1.00
Carteolol +1.264	1.00	1427.75
Carteolol +4.863	1.00	1.00
Carteolol +4.902	1.00	1.00
Carteolol +7.7135	1.00	2537.00
Cassaidine	18170.00	13151.75
Cassaidine +1.2145312	22185.67	38202.75
Cassaidine +1.4556667	4500.67	2620.25
Castanospermine	1.00	1.00
Castanospermine +2.093	1.00	1.00
Cavinine	1.00	1.00
Cavinine +2.0180001	1.00	3887.25
CAY10449	12293.33	1.00
CAY10464	1.00	1637.00
CAY10492	1.00	1.00
CAY10492 +1.611	2719.00	1.00
CAY10492 +2.2529998	1.00	3814.75
CAY10492 +6.5930004	1.00	1.00
CAY10506	1.00	4634.00
CAY10506 +2.0825	1.00	2249.25
CAY10514	1.00	1.00
CAY10580	1.00	1.00
CAY10583	5634.67	8067.25
CAY10598	22671.67	21050.25
CAY10621	8373.33	1.00
CAY10621 +1.2436666	1.00	3650.25
CB-13	8783.00	9418.75
CBHA	1.00	2044.25
CCT018159	1.00	1.00
Cefoselis	1.00	1.00
Cefoxitin	1.00	1769.75
Cefpodoxime proxetil	8151.33	1.00
Celiprolol	7549.33	14586.00
Cer(d18:0/h17:0)	1901.33	1.00
Cer(d18:1/18:1(11Z))	1.00	1379.00
Cer(d18:2/20:0)	1.00	1403.75
Cerivastatin	1.00	1480.50
Cer(t18:0/16:0)	1.00	1.00
CGH 2466	1.00	1.00
Chaksine	2567.00	4983.25
Chalcomycin	1.00	1349.50
Chamazulene	6075.33	1.00
Chamazulene +1.572	1.00	1308.75
Chivosazole A	1.00	2363.00
Chivosazole A +1.8365	1.00	1.00
Chlorbufam	1.00	1.00
Chloromebuform	20211.00	25920.50
Chloromethiuron	1.00	1.00
cholest-5,24-dien-3beta-ol 3-O-beta-D-glucopyranoside	1.00	1792.00
cholest-5,24-dien-3beta-ol 3-O-beta-D-glucopyranoside +2.391...	2113.33	1.00
Cholest-5-ene	1.00	1718.75
cholesteryl beta-D-glucoside	1.00	1.00
Cholic acid glucuronide	1.00	5396.75
Cholic acid glucuronide +3.6834998	1.00	1977.75
Choline sulfate	35562.00	1.00
ciclopirox	1.00	1.00
ciclopirox +6.3636665	1.00	1.00
ciclopirox +6.818	1.00	1.00
Cilazapril	1.00	1.00
Cimetidine	1.00	10414.75
Cimetidine sulfoxide	1.00	2303.50
cimicifoetiside B	1.00	3804.75
Cimicifugoside	1.00	3139.00
Cinchonidinone	1.00	1.00
Cinnamodial	1.00	1.00
Cinobufotalin	1.00	1983.50
Ciprofloxacin	1868.67	1.00
cis-1,2-Diphenylcyclobutane	3278.33	1.00
cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol	4975.33	10969.50
cis-5-Tetradecenoylcarnitine	1.00	1.00
cis-Caryophyllene	1068999.00	372980.75
cis-Caryophyllene +1.087	1.00	1461.75
cis-Chlorobenzene dihydrodiol	1.00	1.00
cis-Zeatin	308818.00	64703.75
cis-Zeatin +1.5618463	11288.33	14615.00
cis-Zeatin +2.6260002	1.00	1.00
cis-Zeatin +5.183	1.00	1.00
cis-Zeatin +5.3156667	11567.33	1.00
Citrinin	1.00	1.00
Clionamide	1.00	1.00
Clofibrate	1.00	3236.75
Cobalt-precorrin 5A	1.00	1.00
Codeine	1874.00	1.00
Compound III(S)	1.00	1.00
Confertifolin	1.00	6778.00
Confertifolin +1.234	1.00	1.00
Conhydrine	382777.00	319357.00
Conhydrine +9.161666	1.00	45013.25
Conhydrine +9.368	1.00	3240.50
Coniine	4441.00	8880.00
Coniine +9.128111	25367.00	6960.75
Convolamine	1.00	1.00
Convoline	1.00	23460.00
Convoline +1.586	1.00	1.00
Convoline +1.65	1.00	1.00
Coprine	1.00	2296.50
Coprine +5.741	1.00	2149.00
Cordycepin	1.00	1.00
Corpaine	1.00	1.00
Corrinoid	2998.33	1.00
coumarin-SAHA	1.00	7620.50
CPA(18:0)	2452.00	1.00
Crassin Acetate	19809.33	60640.75
Crinasiadine	2665.33	2129.50
Cryptophorine	1.00	1632.50
Cryptophycin 1	2801.67	1.00
Cucumopine	1.00	2051.00
Cyanofenphos	1.00	1.00
Cycleanine	1.00	1.00
Cycleanine +1.8385	4620.67	1.00
Cyclocreatine	15990.00	46126.25
cyclohexylammonium	101199.67	98661.50
cyclohexylammonium +4.773	1.00	1.00
cyclohexylammonium +8.543	1.00	1.00
Cyclopentanone	1.00	1.00
Cyclopropanecarboxylate	51948.67	1.00
Cymather aldehyde methyl ester	99919.67	15429.25
Cymather aldehyde methyl ester +1.1653999	1.00	1.00
Cymather aldehyde methyl ester +1.436	1.00	1.00
Cymoxanil	14705.00	11595.50
Cynometrine	1.00	1.00
Cynometrine +2.098	1.00	1.00
Cynometrine +2.126	1.00	1.00
Cyromazine	4465.67	1.00
Cys Asn Arg	13181.33	1.00
Cys Asn His	1.00	1.00
Cys Lys Asn	1.00	8186.00
Cytosine	1.00	1.00
D-1-Piperideine-2-carboxylic acid	1.00	1.00
DAN-1 EE	1.00	1.00
DAUDA	1.00	1.00
D-Camphorsulfonate	1.00	1.00
d-Dethiobiotin	6694.00	1.00
d-Dethiobiotin +6.8815002	1.00	1.00
d-Dethiobiotin +7.7555003	25427.33	2857.50
Deamino-?-keto-demethylphosphinothricin	1.00	1.00
Debromoaplysiatoxin	12181.67	4748.25
Debromohymenialdisine	1.00	1.00
decanamide	12467.67	10151.50
decanamide +4.133	1.00	1.00
Decanoyl m-Nitroaniline	1.00	1.00
Dehydroabietamide	2734.00	1.00
Dehydroandrosterone	8385.00	16837.50
Dehydroandrosterone +1.1034999	10493.67	1.00
Dehydrofalcarinol	1.00	30193.00
Dehydrojuvabione	1.00	1.00
Dehydrojuvabione +1.2893333	1.00	4546.50
Delcorine	1.00	1.00
Delcorine +1.282	1.00	1.00
delta-Guanidinovaleric acid	1.00	1.00
Demethylcitalopram	32317.33	1.00
Demissine	1.00	3780.25
Denticulaflavonol	1698.00	1.00
Deoxycholic acid 3-glucuronide	20002.00	1.00
Deoxycytidine	1.00	1.00
Deoxycytidine +7.743	1.00	1.00
Deoxymiroestrol	11202.67	8402.75
Deoxymiroestrol +1.077	1.00	1.00
Depdecin	1.00	2376.25
Desacetylcolchicine	1.00	1.00
Desacetylvinblastine	1.00	1.00
Desethylchloroquine	1.00	1.00
desethyletomidate	7240.67	1.00
Desmethyldescarbamoylnovobiocin	1.00	1.00
Desmethyldeschlorobenzoyl Indomethacin	1.00	1.00
Desmethyldihydrocapsaicin	1.00	1.00
Desmethyl fluvoxamine	1.00	1.00
Desmethylnizatidine	7936.33	1.00
Desmethylpirenzepine	1.00	6441.25
Desmethylpirenzepine +1.578	1.00	2122.25
Desmethyl rosuvastatin	1.00	1.00
Desoxypeganine	1.00	1.00
Dexnorfenfluramine	1.00	1.00
dexpanthenol	1.00	4423.25
dexpanthenol +6.741	1.00	1.00
D-Fructofuranose 1,2^:2,3^-dianhydride	15424.33	1.00
DG(14:0/24:1(15Z)/0:0)	1.00	1.00
DG(14:1(9Z)/14:1(9Z)/0:0)	1.00	1.00
DG(14:1(9Z)/20:3(8Z,11Z,14Z)/0:0)	2122.33	1.00
DG(16:0/22:2(13Z,16Z)/0:0)[iso2]	1.00	1.00
DG(16:1(9Z)/14:1(9Z)/0:0)	1.00	1.00
DG(17:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]	3816.33	1344.25
DG(17:1(9Z)/19:0/0:0)[iso2]	1.00	1.00
DG(18:0/22:1(13Z)/0:0)[iso2]	1.00	1.00
DG(18:1(11Z)/18:2(9Z,12Z)/0:0)	1.00	1.00
DG(18:1(11Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)	20024.67	18940.00
DG(18:1(9Z)/22:1(13Z)/0:0)[iso2]	1.00	1.00
DG(18:4(6Z,9Z,12Z,15Z)/15:0/0:0)	4401.67	1.00
DG(20:3(8Z,11Z,14Z)/22:3(10Z,13Z,16Z)/0:0)[iso2]	108322.67	153760.50
DG(20:3(8Z,11Z,14Z)/22:3(10Z,13Z,16Z)/0:0)[iso2] +1.1175295	67828.67	3755.00
DG(21:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]	1.00	1.00
DG(22:0/14:0/0:0)	1952.33	3124.25
DG(22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]	562531.33	520105.25
DG(22:1(13Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] +1.1077223	28408.00	23680.25
DG(22:5(7Z,10Z,13Z,16Z,19Z)/22:4(7Z,10Z,13Z,16Z)/0:0)	1.00	5822.00
DG(24:1(15Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)	14686.00	15792.25
D-Glucose oxime	1.00	3005.75
D-Glutamine	1.00	12830.50
D-Glutamine +7.103	1.00	1.00
DG(O-16:0/18:1(9Z))	1.00	1454.25
D-?-Hydroxyglutaric acid	1.00	33838.75
Di(2-ethylhexyl) adipate	14012.67	11112.00
Diacetyl	173803.67	70117.75
Diacetyl +7.476	1.00	9780.75
Diallyl Sulfide	24371.33	31910.25
Diaziquone	1.00	3016.25
Dibekacin	1.00	1.00
Dibekacin +3.748	1.00	1.00
DIBOA	1.00	11407.00
Dibutyl succinate	8056.67	5312.75
Dicyclohexylamine	1.00	1.00
Di-demethylcitalopram	5198.33	1.00
Didesmethylpheniramine	6527.00	1.00
Diethofencarb	1.00	1.00
Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate	1.00	1.00
Diethyl (2S,3R)-2-methyl-3-hydroxysuccinate +6.216	1.00	1.00
Diethylcarbamazine	1.00	1.00
Diethylcarbamazine +4.625	1.00	1.00
Diethylcarbamazine N-Oxide	1.00	1.00
Diethylene glycol	38340.67	44799.50
Diethylene glycol +1.1946666	1.00	3914.75
Diethylene glycol +7.8655	1.00	14168.25
Diethyl Oxalpropionate	1.00	1.00
Diethylstilbestrol diphosphate	2065.33	1.00
Difenoxuron	1.00	2258.25
diginatigenin	1.00	1.00
Digitoxigenin	1.00	1.00
Dihomo-PGI2	1.00	1.00
Dihydro-7-Desacetyldeoxygedunin	1.00	1.00
Dihydroanhydrorhodovibrine/ Dihydromethoxylycopene	1.00	1.00
Dihydrocelastryl Diacetate	1.00	1.00
dihydro-?-ergocryptine	1.00	3490.75
Dihydrojasmonic Acid, Methyl Ester	28598.33	21194.50
Dihydromacarpine	1.00	2271.00
Dihydropicromycin	1.00	1.00
Dihydroxycarteolol M2	1.00	1935.50
Dihydroxycarteolol M2 +1.9895	1.00	1.00
Dihydroxycarteolol M2 +2.7813077	1.00	3431.50
Dihydroxycarteolol M2 +2.9596314	6766.00	13661.50
Dihydroxycarteolol M2 +3.3627002	1.00	1.00
Dihydroxycarteolol M2 +3.5043528	5242.33	8208.50
Dihydroxycarteolol M2 +6.346333	1.00	1.00
Dihydroxycarteolol M2 +6.4651003	1.00	1.00
Dihydroxycarteolol M2 +6.5735	1.00	1.00
Dihydroxymelphalan	1.00	1.00
Dihydroxymelphalan +2.9492	1.00	1.00
Dihydroxymelphalan +7.2174997	1.00	1.00
Dihydroxymelphalan +7.351	1.00	1.00
Dihydrozeatin	1.00	7075.50
Diisobutyl phthalate	68874.33	57956.25
Diisopropyl sulfate	1.00	1.00
Diisopropyl sulfate +1.59	1.00	1.00
Dikegulac	1.00	1601.75
DIMBOA	1.00	1323.00
Dimebolin	1.00	1.00
Dimebolin +1.339	1.00	1.00
Dimepiperate	1.00	1.00
Dimetacrine	1.00	1.00
Dimethachlor	1.00	17937.00
Dimethachlor +4.159	1.00	1.00
Dimethylaminoethyl reserpilinate	1.00	1712.25
Dimethylaminoethyl reserpilinate +1.4954	34978.67	14537.50
Dimethylaminoethyl reserpilinate +6.059	1.00	1.00
Dimethylaminoethyl reserpilinate +6.198667	1.00	1.00
Diminazene	1.00	1.00
Dinocton 6	1.00	3499.00
Dinoflagellate luciferin	3391.67	4456.00
Dinoflagellate luciferin +1.4595001	1.00	1.00
Dinoflagellate luciferin +1.464	1.00	1.00
Dinoflagellate luciferin +2.2424998	12359.33	1.00
Dinoflagellate luciferin +2.467	1.00	1.00
Dinoflagellate luciferin +2.828	1.00	1.00
Dinoflagellate luciferin +5.998	1.00	2542.75
Dinotefuran	34208.00	17269.50
Di-n-propylphthalate	1.00	1.00
Di-n-propylphthalate +8.018231	1.00	1.00
Dioscorine	1.00	8466.25
Dioxacarb	1.00	1711.75
Dioxacarb +1.3212858	1.00	22748.00
Diphenidol	1.00	1.00
Diphenylcarbazide	2770.67	5092.50
Diphenylcarbazide +1.3025	1.00	1.00
Diphenylcarbazide +1.5233334	1.00	9321.75
Dipropetryn	76435.67	105257.50
Disinomenine	1.00	1315.75
Dithiopyr	1.00	1.00
Divinylchlorophyll a	1.00	1.00
DL-Cycloserine	1.00	1.00
DL-Methionine sulfoxide	1.00	1.00
DMPO	229592.67	232769.00
DMPO +1.6536001	7522.33	7573.75
DMPO +6.4671817	476429.33	495298.75
DMXB-A	1.00	1.00
D-Mycinose	1.00	1.00
D-Mycinose +1.374	1.00	1.00
Docosahexaenoyl Serotonin	17011.33	8642.25
Docosahexaenoyl Serotonin +1.1835	1.00	1.00
Dodeca-2(e),4(e)-dienoic acid isobutylamide	1.00	1.00
dodecanamide	9022.00	12456.75
dodecanamide +3.885	1.00	1.00
Dodecanol	1.00	1.00
Doisynoestrol	4036.67	1.00
Doisynoestrol +2.0085	2881.00	1.00
Dolichotheline	1.00	21509.00
dolichyl D-xylosyl phosphates	1.00	1.00
Dopamine glucuronide	1.00	1.00
Dopamine glucuronide +6.818	1.00	1.00
Dopamine quinone	1980.00	1.00
Doxepin	1.00	15456.75
D-Phenyllactic acid	1.00	7713.00
DPPP	1.00	1.00
D-Ribose 1-diphosphate	1.00	1.00
D-Thevetose	1.00	1.00
(E)-2-Butenyl-4-methyl-threonine	5068.33	1.00
(E)-2-Butenyl-4-methyl-threonine +1.5274118	18019.33	25831.25
(E)-2-Butenyl-4-methyl-threonine +6.1094995	1.00	1.00
(E)-2-Butenyl-4-methyl-threonine +6.1850004	1.00	1.00
(E)-2-Butenyl-4-methyl-threonine +6.328	1.00	1.00
(E)-2-Butenyl-4-methyl-threonine +6.633	1.00	1.00
E-64	14900.67	16598.75
E-64c	1.00	1.00
Echitovenine	1.00	15170.00
Echitovenine +1.4015001	1.00	1.00
Ectocarpen	44298.00	15314.75
Ectoine	1.00	1.00
Eicosapentaenoic Acid ethyl ester	1.00	1.00
Elaeokanine C	1.00	3543.25
Elaidic carnitine	1.00	1.00
Elastin	1.00	1.00
Elastin +6.5476665	3617.00	1.00
emedastine	1.00	4677.75
emedastine +1.226	2322.00	1.00
Emopamil	1.00	2835.75
Emtricitabine	1.00	4119.25
Enalaprilat	1.00	1.00
Endothal	1.00	1.00
Enicoflavine	1.00	3419.25
Enicoflavine +6.347	1.00	1.00
Enigmol	3199.67	2905.00
ent-8-iso Prostaglandin F2?	1.00	1.00
ent-Corey PG-Lactone Diol	8449.00	1.00
ent-Corey PG-Lactone Diol +1.283	1.00	1.00
ent-Corey PG-Lactone Diol +1.6730001	1.00	1.00
ent-PGD2	1.00	1.00
EPA	1.00	1.00
Ephedroxane	1.00	1.00
Epinine	1.00	7849.75
Epithienamycin B	1.00	4596.50
Epothilone C	7031.67	7475.00
epothilone D	1.00	1.00
Epoxy (4,5?)-4,5-Dihydrosantonin	1.00	1.00
Ergoline-1,8-dimethanol, 10-methoxy-6-methyl-, (8b)-	1.00	1.00
Ergoline-8-methanol, 10-methoxy-6-methyl-, (8b)-	1.00	1.00
ergosta-3beta,5alpha,6beta,25-tetrol	1.00	1.00
Erybraedin E	1.00	1.00
Erysonine	1.00	1.00
Erythrohydrobupropion	1.00	19761.00
Erythrohydrobupropion +4.105	1.00	95272.00
Erythroxanthin	2235.67	1.00
Escitalopram	17502.67	1.00
Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate	1033584.00	783354.75
Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +1.12...	1.00	9109.25
Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate +1.15...	1.00	252015.00
Estradiol-17-phenylpropionate	1.00	1.00
Estradiol Cypionate	2784.67	1.00
Ethambutol	1.00	1.00
Ethambutol aldehyde	35717.67	43591.25
Ethambutol aldehyde +6.626	1.00	1.00
Ethiolate	1.00	1.00
Ethopropazine	1.00	1.00
Ethosuximide	4722.33	1.00
Ethyl 3-(N-butylacetamido)propionate	5529.00	1.00
Ethyl 3-(N-butylacetamido)propionate +1.1513333	1.00	1.00
Ethyl 3-(N-butylacetamido)propionate +1.529	1.00	1.00
Ethyl 3-(N-butylacetamido)propionate +6.391	1.00	1.00
Ethyldimethylaminopropyl Carbodiimide	5887.33	1.00
Ethyl-imidazole carboxylate	1.00	1.00
Ethyl-imidazole carboxylate +7.343	20864.33	1.00
Ethyl isobutyl ketone	1.00	1.00
Ethyl isobutyl ketone +1.161	1.00	1.00
Ethylketocyclazocine	1.00	5195.00
Ethyl-p-coumarate	1.00	1.00
Ethyl syringate	4377.33	1.00
Ethyl syringate +1.6365	1.00	2143.00
Ethyl syringate +2.899	1.00	1.00
Evadol	19703.33	4334.00
Evadol +1.311	1.00	1.00
Evasterioside C	8845.67	25386.50
Evasterioside C +3.553	1.00	1.00
F4-Neuroprostane (7-series)	29984.00	32712.25
Fabianine	1.00	1.00
Fagomine	1.00	1.00
Fagomine +4.182	1.00	3568.50
Fagomine +6.134	1.00	1.00
Fagomine +6.5762496	223761.33	209454.50
Fagomine +6.806	1.00	1.00
Fampridine	1.00	1.00
Fampridine +5.4175	1.00	6348.50
Fampridine +7.45975	1.00	402327.75
Farfugin A	1.00	1844.50
Farfugin A +4.456	1.00	2720.00
Farnesyl Thiosalicylic Acid	1.00	1.00
Fasoracetam	1.00	1.00
Felbamate	1.00	1.00
Fenhexamid	1.00	2903.50
Fenothiocarb sulfoxide	1.00	1.00
Fenuron	1.00	1.00
Fenuron +4.74	1.00	3179.25
Fenuron +4.7846665	6932.67	35406.75
Ferimzone	1.00	1553.00
Ferimzone +1.181	1.00	1.00
Feruloylagmatine	2417.33	1.00
Fibrin	16292.00	49796.25
Fibrin +6.254	1.00	1.00
Filicin	1.00	1580.50
Flavoxate	38555.00	1.00
Fluenetil	1.00	9477.00
flumethasone pivalate	1.00	1.00
flumethasone pivalate +1.112	1.00	1.00
flumethasone pivalate +3.5254998	1.00	7010.50
Flupenthixol-O-glucuronide	1.00	1.00
Flupenthixol-O-glucuronide +6.056	4181.33	1.00
Flupenthixol sulfoxide	1.00	1.00
Fluridone	1.00	1.00
Flutolanil	1.00	4831.50
Flutolanil +1.998	1.00	1.00
Flutolanil +2.002	1.00	8914.50
Flutriafol	1.00	1.00
Flutriafol +2.379	1.00	1.00
Fluvoxamine	44138.67	257411.75
Fluvoxamine +2.091909	53117.33	149578.00
Fluvoxamine +6.495	1.00	1.00
Formyl-5-hydroxykynurenamine	4186.00	1.00
Formyldienolone	1.00	2016.75
Fortimicin AP	1.00	1.00
Fructoselysine	1.00	1.00
FTY720 phenoxy-biotin	1.00	1.00
Fuberidazole	1.00	1.00
Fulvine	1.00	1.00
Fumonisin A1	1.00	3894.25
Funtumine	1.00	1362.25
Furafylline	1.00	1.00
Furafylline +2.663	7340.00	1.00
Furan	1.00	1.00
Furanodienone	1.00	1.00
Furanodienone +2.095	1.00	1.00
Furathiocarb	1.00	2011.00
Furfural	1.00	1.00
Furfural +2.294	1.00	1.00
Furfural diethyl acetal	1.00	1.00
Fursultiamine	1.00	1.00
Fusicoccin A	1.00	1.00
Fusicoccin A +2.347	1.00	1.00
Fusicoccin H	1.00	1.00
Fusicoccin H +2.313	1.00	1.00
(-)-Fusicoplagin A	1.00	1.00
GA	1.00	6415.25
GA +3.034	1.00	1.00
Gabaculine	1.00	19037.50
Gabaculine +6.105	1.00	1.00
Gabaculine +6.205666	1.00	1.00
Gabaculine +6.226	1.00	1.00
Gabaculine +6.4	1.00	4867.25
Gabaculine +6.532	1.00	1.00
Gabapentin	1.00	17465.00
Gabapentin +1.3032693	94207.33	51737.25
Gabapentin +1.558	1.00	1.00
Gabapentin +1.61	1.00	1.00
Gabunine	1.00	1550.50
Galanthamine	1.00	1.00
GDP-D-glycero-alpha-D-manno-heptose	1.00	1.00
Gemfibrozil, metabolite II	1.00	1.00
Gentamicin C1a	1.00	1.00
Gentamicin C1a +2.6593335	1.00	4013.75
Gentamicin C1a +3.491875	1.00	11946.50
Gentamicin C1a +3.549727	1.00	16421.00
Gentamicin C1a +3.736	1.00	1272.25
gibberellin A17	1.00	1492.75
Gibberellin A9	5559.00	1.00
Gingerdione	3674.00	1.00
Girgensonine	1.00	1.00
Glabric acid	1.00	1.00
GlcCer(d18:2/20:0)	11827.00	2127.75
Gliquidone	1.00	1.00
Gliquidone +1.6873001	6425.00	13383.75
Gliquidone +1.8444546	11180.67	2756.50
Gln Asn Tyr	1.00	1373.75
Gln Gln Ile	12348.00	17402.75
Gln Ile Glu	1.00	1.00
Gln Lys Ile	39322.67	40564.25
Gln Trp Ser	2077.00	1.00
Gln Trp Val	2371.33	1.00
Gloriosine	3764.67	1.00
Glu Ala Ala	1.00	1.00
Glu Gln	1.00	1.00
Glu Gln +7.4525	1.00	1.00
Glu Gln +7.7097497	3274.00	1.00
Glu Gln +7.8304996	1.00	1.00
Glu Ile	1.00	1.00
Glu-P-2	1.00	1.00
?-Glutamyl-?-aminobutyraldehyde	1.00	1.00
?-Glutamyl-?-aminobutyraldehyde +3.302	1.00	1.00
?-Glutamyl-?-aminopropiononitrile	1.00	1473.75
?-Glutamyl-?-cyanoalanine	13548.67	14656.00
Gly Asp Arg	1759.33	13795.00
Glycidyl oleate	1.00	1.00
Glycolic acid	1.00	7426.50
Glycyl-L-leucine	7064.33	5503.75
Glycyl-L-leucine +6.57725	4649.67	4923.00
Glycyl-L-leucine +6.7	8915.67	1.00
Glycyl-L-leucine +7.643	1.00	1.00
Glycyl-L-leucine +7.7197585	69299.33	22640.50
Gly Ile Ala	1.00	1.00
Gly Ile Ala +7.887	1.00	1.00
Gly Leu Leu	1.00	1476.50
Gly Leu Leu +6.274	1.00	1.00
Gly Met Trp	1.00	1571.50
Gly Phe	1.00	1.00
Gly Phe +2.118	1.00	1.00
Gly Phe +7.552	3627.00	1.00
Gly Phe Val	1.00	1.00
Gly Pro Ala	1.00	1.00
Gly Thr Lys	1.00	1.00
Gly Tyr Asp	1.00	2082.25
Gly Val Met	1.00	1.00
Gly Val Trp	3557.33	19269.50
Goniothalenol	1.00	1.00
Gossypetin 8-glucuronide	1.00	3565.50
Gossypetin 8-glucuronide +2.764	1.00	1.00
Gossypetin 8-glucuronide +2.8433332	1.00	1.00
Gramine	1.00	3623.00
Gramine +5.8650002	1.00	14683.25
Granisetron	4794.00	1.00
Granisetron +3.0314999	4940.00	1.00
Granisetron metabolite 1	1.00	1.00
Granisetron metabolite 3	1704.33	1.00
Graphinone	1.00	1.00
Graphinone +5.40575	5469.00	1.00
Grayanotoxin I	1.00	3670.50
Guanethidine	1.00	1.00
Gymnemic acid I	9236.67	18076.25
Halaminol A	11976.33	20292.75
Halaminol A +1.181	1.00	1.00
Halaminol A +3.7841666	3791.67	1.00
Halfordinol	1.00	3468.50
Harmaline	1.00	1.00
Harzianopyridone	1.00	1.00
Harzianopyridone +7.031	1.00	1.00
Harzianopyridone +7.529	1.00	1.00
HC Blue No.1	1.00	1.00
HC Red No. 3	1.00	1.00
HC Yellow No. 4	1.00	1.00
Hecogenin Acetate	1.00	2656.25
Hecogenin Acetate +1.846	1.00	1.00
Hematoporphyrin	1.00	4427.00
Hemigossypol	27564.00	37986.50
Heptabarbital	1.00	1.00
Heptaminol	21150.00	27800.00
Heptanoic acid	1.00	1436.25
Herbimycin	1.00	1.00
Heritonin	1.00	1.00
hexadeca-7,11-dien-1-ol	1.00	2887.00
?-Hexalactone	77728.67	81736.00
?-Hexalactone +1.1411667	6821.00	14434.75
?-Hexalactone +1.1795	1.00	2359.25
?-Hexalactone +1.392	1.00	1.00
Hexanoylglycine	4446.33	1.00
Hexanoylglycine +1.318	1.00	1.00
Hexanoylglycine +6.0629997	1.00	1.00
Hexanoylglycine +6.257875	1.00	1.00
Hexazinone	1.00	1.00
Hexylamine	14627.67	27553.50
Hildgardtene	1.00	2681.75
Hinokitiol glucoside	1.00	1.00
Hippuric acid	1.00	1.00
Hippuric acid +1.949	1.00	1.00
Hippurin-1	1.00	3433.75
His Ala	1.00	1.00
His Arg	9441.67	1.00
His Gly Pro	1.00	1.00
His Lys	1.00	2856.50
His Lys +2.39	2106.00	1.00
His Lys +2.8639998	1.00	1.00
His Lys +2.927	1.00	1.00
His Lys +6.072	1.00	1.00
His Lys Met	1.00	1.00
His Lys Pro	4595.00	1.00
His Pro	7968.00	20304.50
His Pro +6.0646667	3988.00	3637.50
His Pro +6.7775	1.00	1.00
Histamine	28590.67	1.00
Histidylleucine	1.00	1.00
Histidylleucine +2.924	1.00	8692.75
Histidylleucine +6.61	1.00	1.00
Hodgkinsine	1.00	1.00
Homaline	1.00	16947.75
Homatropine	47969.00	13660.00
Homatropine +1.3785001	1915.00	1.00
Homatropine +4.5395	4200.33	1.00
Homoanserine	1.00	2400.50
Homochelidonine	19513.00	19025.25
Homocysteinesulfinic acid	1.00	1.00
Homocystine	1.00	1657.25
Homovanillyl alcohol	1.00	1.00
Hydrouracil (Dihydrothymine)	1.00	1.00
Hydroxybupropion	1.00	1.00
Hydroxychloroquine	1.00	1.00
Hydroxylysine	1.00	1.00
Hydroxymelphalan	1.00	1.00
Hydroxyphenoxyethylaminohydroxypropanol	1.00	1.00
Hydroxyphenoxyethylaminohydroxypropanol +1.6329999	1.00	1.00
Hydroxyphenoxyethylaminohydroxypropanol +2.6581998	1.00	2194.75
Hydroxyphenoxyethylaminohydroxypropanol +6.7525	1.00	1.00
Hydroxyphenoxyethylaminohydroxypropanol +7.7405	68178.00	1.00
Hydroxyphenoxyethylaminohydroxypropanol +7.949333	39835.00	1.00
Hydroxythiopental	1.00	9103.25
Hydroxythiopental +4.89075	1.00	138403.25
(-)-Hygroline	8541.33	9688.75
(-)-Hygroline +5.039	1.00	1.00
Hygromycin B	1.00	1.00
Hymenoflorin	19940.00	12201.25
Hymenoxon	1.00	1.00
Hypaphorine	1.00	1.00
Hypericin	2241.00	1.00
Hypoxanthine	1.00	1.00
Hypusine	1.00	1.00
(±)-Ibuprofen	1.00	1.00
(±)-Ibuprofen +1.336	1.00	1.00
Idebenone Metabolite (1,4-Benzenediol, 2-(10-hydroxydecyl)-5...	1.00	1.00
Ile Phe	1.00	1.00
Ile Val Asp	1.00	1.00
Ilexolide A	1.00	1.00
Imidazoleacetic acid	1.00	12296.00
Immepip	73138.00	77767.75
Immepip +9.62	1.00	1.00
Indican	1.00	1.00
Indicumenone	1.00	1.00
Indicumenone +1.205	1.00	1.00
Indicumenone +1.2546666	3633.33	1971.75
Indicumenone +1.57525	1.00	7978.50
Indicumenone +6.492	1.00	1.00
Indole-3-acetaldoxime N-oxide	1.00	2727.00
Indole-3-carboxaldehyde	1.00	1.00
Indoleacrylic acid	1.00	1.00
Ipconazole	1.00	2125.50
Ipecac (Psychotrine)	1.00	1.00
Iprovalicarb	1.00	1.00
Iprovalicarb +7.3225	1.00	5376.00
Iretol	1.00	1.00
Iridotrial glucoside	2126.33	1.00
Irinotecan	1.00	6087.50
Irinotecan +1.85	1.00	1.00
Isobutylmethylxanthine	1.00	1.00
Isobutylmethylxanthine +1.3425	4954.67	6783.00
Isobutyrylglycine	13387.67	15064.25
Isobutyrylglycine +2.719	1.00	1.00
Isobutyrylglycine +6.278	1.00	21679.25
Isocarbamid	5956.67	21587.00
Isocarbamid +3.934	2636.67	1.00
iso-Debromo-laurinterol	1.00	1.00
Isodomoic acid A	15056.00	24165.25
Isodomoic acid A +1.5122	7478.67	1.00
Isofebrifugine	20669.67	5702.25
Isofebrifugine +2.393	1.00	1.00
Isofenphos	1.00	2817.50
Isoguanosine	26994.00	17419.25
Isonicotineamide	21126.00	51273.00
Isonicotineamide +1.7034	13389.33	14445.25
isopimara-7,15-dienal	1.00	1.00
Isopratol	1.00	1.00
Isopropenylacetic acid	1.00	1.00
Isopropenylacetic acid +1.1948572	1.00	3606.75
Isoproturon	1.00	1.00
Isoproturon +6.456	1.00	1.00
Isoquinoline N-oxide	1.00	1.00
Isorhamnetin 3-glucosyl-(1-6)-galactoside-7-glucoside	1.00	1.00
Isouron	54972.00	39826.25
Isradipine Metabolite (2,1,3-Benzoxadiazole, 3,5-pyridinedic...	1.00	3382.75
Istamycin AO	1.00	27460.75
Istamycin AO +5.0875	1.00	1.00
Istamycin C1	52068.33	226105.75
I-Urobilin	31274.67	28629.25
I-Urobilin +1.225	1.00	1.00
I-Urobilin +1.4086	1.00	13226.50
I-Urobilin +1.4405385	60472.33	38262.50
I-Urobilin +2.145	1.00	1.00
I-Urobilin +2.2350001	1.00	2088.50
I-Urobilin +2.394	2888.33	2174.00
I-Urobilin +5.992819	248619.00	555867.75
I-Urobilin +6.068	1.00	1.00
Ivermectin B1a	1.00	1.00
Ivermectin B1a +2.617	1.00	1.00
Jasplakinolide	1.00	1.00
Juvabione	1.00	3729.25
Juvabione +6.4171996	1.00	1.00
JWH 018 2-hydroxyindole metabolite	1.00	1453.00
JWH 018 N-(5-hydroxypentyl) metabolite	1.00	2905.00
JWH 073 2-hydroxyindole	1.00	1268.75
JWH 251	1.00	1.00
Kaempferol 3-(2^^^^-sinapylglucosyl)(1-4)(6^^^-sinapylglucos...	1.00	1.00
Kaempferol 3-apioside-7-rhamnosyl-(1-6)-(2^^-(E)-caffeoylgla...	1.00	1.00
Kanakugiol	4071.33	5195.50
(-)-Kanshone A	1.00	1.00
(-)-Kanshone A +1.2325	1.00	1.00
Karakoline	1.00	1.00
Karanjachromene	1.00	1.00
Karbutilate	1.00	1.00
Karwinaphthol B	1.00	1.00
KDNalpha2-3Galbeta1-4Glcbeta-Cer(d18:1/20:0)	1.00	1609.25
Kentsin	1.00	1336.25
Ketamine	1.00	3452.25
Kukoamine D	1.00	1.00
Kurilensoside G	3081.33	1.00
l-2-hydroxy-decanoic acid	31719.67	40562.50
l-2-hydroxy-decanoic acid +1.3299999	1.00	1.00
L-4-Hydroxy-3-methoxy-a-methylphenylalanine	1.00	1380.75
L-4-Hydroxy-3-methoxy-a-methylphenylalanine +6.270333	1.00	1.00
L-4-Hydroxy-3-methoxy-a-methylphenylalanine +6.613	1.00	4248.50
L-4-Hydroxy-3-methoxy-a-methylphenylalanine +6.6811996	1.00	1.00
L-4-Hydroxy-3-methoxy-a-methylphenylalanine +6.785834	1.00	1.00
L-4-Hydroxy-3-methoxy-a-methylphenylalanine +6.954	1.00	1.00
L-4-Hydroxy-3-methoxy-a-methylphenylalanine +7.3190002	1.00	1.00
Lactaroviolin	1.00	1.00
L-Adrenaline	8516.67	20200.75
L-Adrenaline +1.8383332	1.00	3918.00
L-Adrenaline +2.018	1.00	1.00
L-Adrenaline +3.0802858	3386.67	1777.75
L-Adrenaline +3.188	1.00	1.00
L-Adrenaline +6.1095	1.00	1.00
L-Adrenaline +6.16	1.00	1.00
L-Alanine	40709.67	20710.25
L-Alanine +6.6338573	9626.67	1.00
L-Alanine, N-propyl-	558448.00	552883.00
L-Alanine, N-propyl- +5.9496665	31215.67	26427.00
L-Alanine, N-propyl- +6.9719	1196560.00	2003805.75
Lanceotoxin A	4428.33	24795.00
Lanceotoxin A +1.675	1.00	1.00
Lanceotoxin A +1.8446666	2509.33	1.00
Lanceotoxin B	1.00	12038.75
Lanceotoxin B +2.773	1.00	1.00
Laserpitin	5020.67	1.00
Laudanosine	1.00	4316.25
Lauryl hydrogen sulfate	20688.33	30979.00
Lauryl hydrogen sulfate +1.211	1.00	1.00
L-beta-aspartyl-L-alanine	1.00	11716.25
L-beta-aspartyl-L-alanine +2.147	1.00	13108.50
L-Dopa	42915.33	19234.50
L-Dopa +2.865	1.00	2354.75
L-Dopa +6.4378	1.00	3761.00
Lentiginosine	1.00	1.00
Lentiginosine +1.216	1.00	1.00
Lentiginosine +1.3425	1.00	1.00
Lentiginosine +1.603111	1.00	1.00
Lentiginosine +1.7634287	1.00	1.00
Lentiginosine +6.376	1.00	1.00
Lentiginosine +6.9515	1.00	8844.25
Leontiformine	4093.33	1.00
Lepidissipyrone	1.00	1.00
Lepidissipyrone +5.579	1.00	1.00
Letrozole	1.00	1.00
Letrozole +1.257	1.00	1.00
Leu Ala	3006.33	5517.50
Leu Ala +3.6157498	1.00	1.00
Leu Ala +6.465889	18564.67	1.00
Leu Ala +7.3465	7948.33	12179.00
Leu Ala +7.388334	9449.00	1.00
Leu Ala +7.8645	2522.67	1936.75
Leu Ala His	1.00	1507.50
Leu Asp	1.00	1.00
Leucomethylene blue (Reduced Methylene Blue)	1.00	7815.75
Leucyl-leucine	1.00	1.00
Leu His Thr	1.00	2231.25
Leukotriene F4	1.00	18688.75
Leu Lys Tyr	1.00	3606.50
Leupeptin	1.00	1.00
Leupeptin +1.1719999	1.00	1296.75
Leupeptin +1.2569166	3797.00	2485.00
Leupeptin +1.3506	2697.00	3988.50
Leu-Val-OH	2044.33	1.00
Levetiracetam	1.00	1.00
Levobunolol	1.00	1.00
Levofuraltadone	1.00	1.00
Levofuraltadone +3.7035	5074.00	1.00
L-Glutamic acid dibutyl ester	1.00	1.00
L-Glutamic acid n-butyl ester	1.00	2689.25
L-Glutamic acid n-butyl ester +1.175	1.00	1555.25
L-glycyl-L-hydroxyproline	1.00	1.00
L-Histidinal	8462.00	7052.75
L-Histidinal +4.192	1.00	1.00
L-Histidinol	336344.67	53984.00
L-Homotyrosine	1.00	6899.00
L-Homotyrosine +1.618	1.00	1.00
L-Homotyrosine +6.0679994	1.00	1.00
L-Homotyrosine +6.338	1.00	1.00
L-Homotyrosine +6.7163334	1.00	1.00
L-Homotyrosine +6.744867	1.00	41380.50
Limocitrol 3-[alpha-L-arabinopyranosyl-(1-3)[galactosyl-(1-6...	1753.00	1.00
Limonene-1,2-epoxide	1.00	13616.50
Limonene-1,2-epoxide +1.141909	52757.67	10289.75
Linoleamide	1.00	1.00
Linoleamide +1.1988064	20034.67	18780.75
Linoleamide +1.2476562	35558.00	38455.75
Linoleamide +4.9425	1.00	1.00
Linoleoyl Ethanolamide	5562.67	2720.25
Linoleoyl Ethanolamide +1.219	1.00	1.00
Liquiritigenin 7-apiofuranoside-4^-glucoside	1.00	1.00
Lisinopril	1.00	1.00
L-isoleucyl-L-proline	9194.67	2740.50
L-isoleucyl-L-proline +6.6362667	14546.33	3631.00
L-isoleucyl-L-proline +8.121401	681630.33	1.00
L-isoleucyl-L-proline +8.3212	817607.00	1.00
Lithocholate 3-O-glucuronide	1.00	1.00
Lithocholic acid glycine conjugate	1.00	1.00
lithocholic acid sulfate	1.00	12443.50
lithocholic acid sulfate +6.186286	1.00	15971.25
lithocholic acid sulfate +6.2339997	1.00	1.00
lithocholic acid sulfate +6.3030005	1.00	3861.50
L-Lysine	22904.33	1.00
L-Lysine +8.948	1.00	1.00
L-NIO	1.00	1.00
L-O-Methylthreonine	26903.00	28265.00
L-O-Methylthreonine +6.068	1.00	1.00
L-O-Methylthreonine +7.0216	1.00	11428.75
Lophophorine	1.00	1.00
Lophophorine +3.607	1.00	1.00
Lophophorine +3.997	1943.33	1.00
Loxtidine	1.00	1.00
L-Prolinamide	1.00	1.00
L-Prolinamide +6.06	1.00	19478.75
L-Prolinamide +6.068	1.00	18082.75
L-prolyl-L-glycine	388147.33	77709.75
L-prolyl-L-glycine +5.375	1.00	1.00
L-prolyl-L-proline	4578.67	4323.25
L-prolyl-L-proline +2.6462	1.00	1.00
L-prolyl-L-proline +2.828	1.00	1.00
Lucanthone	4278.33	1.00
Lucidine B	1.00	1731.00
Lumula	76873.67	42527.00
Lupanyl Acid	2357.00	2406.75
L-Urobilin	5225.33	104444.00
L-Urobilin +1.5038234	526208.00	105916.75
L-Urobilin +1.684	1.00	1.00
L-Urobilin +2.483	1.00	1.00
L-Urobilin +5.948929	1.00	23264.00
L-Urobilin +6.068	1.00	1.00
L-Urobilinogen	112327.00	79137.25
L-Urobilinogen +2.104	1.00	1.00
L-Urobilinogen +6.666	1.00	1.00
Lycorine	1.00	1.00
Lyngbyatoxin	1.00	3654.50
Lys Arg Arg	1.00	1.00
Lys Arg Arg +1.25	1.00	1.00
Lys Arg Ile	5662.00	3677.00
Lys Glu Gln	6760.67	7585.50
Lys Gly	1.00	1.00
Lys Gly +6.484	1778.33	1.00
Lys His Leu	1.00	1.00
Lysine	1.00	2275.75
Lys Lys Lys	1.00	1667.75
Lys Lys Lys +1.227	6654.33	1.00
Lys Lys Met	27183.33	20440.25
Lys Met Lys	1.00	1.00
LysoPC(14:1(9Z))	1.00	1.00
Lys Phe Gln	21967.00	16081.50
Lys Phe Gln +1.32425	15136.00	4330.75
Lys Phe Gln +1.35	1.00	1.00
Lys Ser Arg	6731.00	4668.75
Lys Thr Tyr	1.00	12570.25
Lys Thr Tyr +2.895	1.00	1.00
Lys Thr Tyr +2.898	1.00	1.00
Lys Trp Ile	1.00	1588.25
Lys Tyr Gly	1.00	1.00
Lys Tyr Gly +2.542	1.00	1.00
M 344	1.00	2745.00
Maculosin	1.00	1.00
Madecassic Acid	1.00	1.00
Magnoshinin	291290.67	132484.25
Makisterone A	3041.00	5207.75
Makisterone A +1.48	1.00	1.00
Malyngamide C acetate	1.00	1.00
m-Aminophenol	1.00	11797.75
m-Aminophenol +4.968	3635.67	1.00
Mandelonitrile	1.00	1.00
?-Mangostin	1.00	1.00
MCI-186	3640.33	10869.00
Mebhydrolin	1.00	1.00
Mebhydrolin +8.612	1.00	1.00
Mebhydrolin +8.7225	1.00	9879.25
Medroxyprogesterone glucuronide	1.00	1488.00
Mefenacet	1.00	11295.00
MEGA	1.00	3893.00
meglumine	1.00	77886.75
MeIQ	1.00	1.00
MeIQ +1.189	1.00	1.00
MeIQx	1.00	6693.25
MeIQx +1.496	1.00	1.00
MeIQx +4.1850004	1.00	1.00
MeIQx +7.169	1.00	1.00
Melamine	1.00	1.00
Melibiose	5274.67	2865.75
Melithiazole E	1.00	2995.50
Mepanipyrim	2093.00	1.00
Meperidine (pethidine)	1.00	1.00
Mephenesin	15634.33	13056.00
Mepronil	1.00	1.00
Mequitazine	25436.33	49814.25
Mequitazine +3.0796363	8798.67	23992.50
Mequitazine +3.5794995	18699.67	28706.75
Mequitazine +3.7178462	11383.67	15860.75
Meradimate	1.00	1.00
Mescaline	11958.67	19115.75
Mescaline +1.457	7290.33	1.00
Mescaline +1.71	1.00	1.00
Mescaline +7.1555	1.00	1.00
Mesobilirubinogen	1.00	1.00
Mesobilirubinogen +1.4195	7681.67	1910.75
Mesobilirubinogen +1.4266667	9777.00	1.00
Mesobilirubinogen +1.447	10546.67	1.00
Mesobilirubinogen +1.4568094	42524.67	474166.75
Mesobilirubinogen +1.605	1.00	1.00
Mesobilirubinogen +5.965881	124945.67	276602.75
Mesoporphyrin IX	1.00	1.00
Metabutethamine	1.00	1.00
Metabutethamine +6.25125	1.00	1.00
Metabutethamine +6.465	1.00	1353.00
Metabutethamine +9.2465	1.00	25931.25
Metabutethamine +9.304	1.00	1.00
Met Ala	1.00	1904.50
Metalaxyl	1.00	1.00
Metalaxyl +4.684	8997.00	1.00
Metalaxyl +6.3266664	1.00	1.00
Metalaxyl +6.623	1.00	1.00
Metamitron	14442.67	1.00
Metamitron +1.0929999	1.00	1.00
Metamitron +1.813	1.00	1619.50
Metamitron +6.552	1.00	1.00
Metanephrine	1.00	3351.75
Met Asn	1.00	2612.25
Meteloidine	1.00	7405.25
Meteloidine +7.0105	1.00	2150.75
Metergoline	36547.00	62045.00
Met Gln Gln	2932.67	1.00
Methacholine	8375435.67	3563105.25
Methacholine +1.591	1.00	1.00
?methasone valerate	14215.67	2429.25
Methenamine	1.00	1.00
Methicillin	1.00	1.00
Methionine	1.00	7155.50
Methitural	1.00	21374.25
Methocarbamol	1.00	1.00
Methocarbamol +2.92	1.00	1.00
Methoxyhydroxymethylhydrocinnamic acid	1.00	1971.75
Methsuximide	1.00	1.00
methyl 10,12,13,15-bisepidioxy-16-hydroperoxy-8E-octadecenoa...	1.00	1373.00
methyl-10-hydroperoxy-8E,12Z,15Z-octadecatrienoate	1.00	3071.50
methyl 13-sophorosyloxydocosanoate	1.00	1.00
Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside	1.00	1.00
Methyl-2-alpha-L-fucopyranosyl-beta-D-galactoside +1.77	1.00	1.00
methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-oc...	1.00	1.00
Methyl acetyl ricinoleate	48055.33	36881.25
Methyldopate	1.00	1.00
Methyldopate +6.6475	1.00	1.00
Methyldopate +6.8044996	1.00	1.00
Methyldopate +7.0251427	1.00	1.00
Methyldopexamine sulfate	1.00	1.00
Methyldopexamine sulfate +1.4518001	29162.67	26260.00
Methylenediurea	1.00	7232.50
Methyl-L-NIO	1.00	4646.75
Methyl o-methoxyhippuric acid	1.00	1.00
Methylone	1.00	7089.50
Methylsulfomycin I	1.00	1.00
Methylthiobenzoylglycine	1.00	1.00
Methylthiouracil	1.00	17099.50
Met Lys Pro	1.00	1.00
Metochlopramide	8935.00	1.00
Met Thr	1.00	1.00
Mexacarbate	1.00	1.00
Mexacarbate +6.3808002	1.00	1.00
Mexacarbate +9.759	1.00	1.00
MG(0:0/18:0/0:0)	132343.00	128596.00
MG(0:0/20:3(11Z,14Z,17Z)/0:0)	1.00	1.00
MG(0:0/20:5(5Z,8Z,11Z,14Z,17Z)/0:0)	1.00	4064.00
MG(16:0/0:0/0:0)[rac]	18842.00	15883.75
MG(16:1(9Z)/0:0/0:0)	1.00	1.00
MG(18:0/0:0/0:0)	1.00	1.00
MG(18:1(9Z)/0:0/0:0)	1.00	4312.00
MG(20:1(11Z)/0:0/0:0)	11616.67	4111.75
MG(22:1(13Z)/0:0/0:0)	10205.00	3223.00
MG(22:2(13Z,16Z)/0:0/0:0)	1.00	1.00
MGK 264	1.00	1.00
Micropine	1.00	1.00
MID42011:1?-hydroxy-24-(dimethylphosphoryl)-25,26,27-trinorv...	2319.67	1.00
MID42017:26,26,26,27,27,27-hexafluoro-25-hydroxy-16,17,23,23...	1.00	1.00
MID42019:26,26,26,27,27,27-hexafluoro-25-hydroxy-23,23,24,24...	7339.00	13551.75
MID42020:26,26,26,27,27,27-hexafluoro-1?,25-dihydroxy-23,23,...	2876.33	1.00
MID42020:26,26,26,27,27,27-hexafluoro-1?,25-dihydroxy-23,23,...	5182.33	3046.25
MID42021:(22E)-26,26,26,27,27,27-hexafluoro-25-hydroxy-22,23...	5485.33	1453.00
MID42021:(22E)-26,26,26,27,27,27-hexafluoro-25-hydroxy-22,23...	1.00	1.00
MID42021:(22E)-26,26,26,27,27,27-hexafluoro-25-hydroxy-22,23...	56334.00	48310.75
MID42251:24,24-difluoro-1?,25-dihydroxy-24a-homovitamin D3 /...	17153.33	7946.75
MID42313:1?,25-dihydroxy-24a,24b-dihomo-22-oxavitamin D3 / 1...	1.00	2134.75
MID42313:1?,25-dihydroxy-24a,24b-dihomo-22-oxavitamin D3 / 1...	1.00	1.00
MID42333:24,24-difluoro-1?,25-dihydroxy-26,27-dimethylvitami...	1.00	1.00
MID42471:1?,25-dihydroxy-25,25-diphenyl-26,27-dinorvitamin D...	1.00	1.00
MID57897:(5E)-(3S)-1alpha,25-dihydroxy-3-deoxy-3-thiavitamin...	1.00	1.00
MID84215:(23S,24R,25S)-23,24-dihydroxy-spirost-5-en-3beta-yl...	1.00	1.00
MID84215:(23S,24R,25S)-23,24-dihydroxy-spirost-5-en-3beta-yl...	1.00	1.00
Midodrine	1.00	3428.25
Midodrine +6.227	1.00	1.00
Mikanin 3-O-sulfate	1.00	1.00
Militarinone A	2389.33	4931.75
Militarinone B	16205.33	1.00
Militarinone B +4.35	11283.67	1.00
Miraxanthin-III	1.00	1.00
Mitragynine	2843.33	10454.50
Mitragynine +1.375	1.00	1.00
MK 886	1.00	1.00
ML-236C	1.00	1.00
Monalide	1.00	4032.00
Monocerin	1.00	2536.25
Monocrotaline	1.00	1.00
Monocrotaline +4.686	2375.00	1.00
Monocrotaline +4.806	3939.33	1.00
Monocyclic botryococcane	1.00	1.00
Monoethyl phthalate	1.00	1.00
MRE-269	38817.00	21418.75
MRE-269 +1.3205	1797.00	2313.00
MRE-269 +1.325591	69474.67	37907.50
Mucronine A	1.00	1.00
Mucronine B	1.00	1.00
Multifidol	2044.67	3288.50
Multiflorine	1.00	1.00
Muscimol	1.00	39469.75
Muscimol +3.425	5676.33	1.00
Muscimol +5.5670004	1.00	1.00
Muscimol +5.958375	1.00	1.00
Muscimol +6.011	1.00	1.00
Musk ambrette	1.00	1.00
Musk xylene	1.00	63159.50
Mycobactin S	4716.67	1305.25
Mycolipenic acid (C25)	1.00	1.00
Mycophenolate mofetil	10354.00	1.00
Mycosporine	3252.00	12465.75
Myristic Acid Alkyne	4630.67	1.00
Myristic Acid Alkyne +7.699	1.00	1.00
N1,N12-Diacetylspermine	190051.33	33978.00
N1,N4-Diacetylsulfanilamide	14303.33	12764.50
N-(2^-(4-benzenesulfonamide)-ethyl) arachidonoyl amine	20046.67	11698.00
N-(2^-(4-benzenesulfonamide)-ethyl) arachidonoyl amine +6.00...	1.00	1.00
N2-Acetyl-L-aminoadipate	47317.00	69912.75
N2-Acetyl-L-ornithine	1.00	7272.25
N2-Acetyl-L-ornithine +6.064	1.00	1.00
N2-(D-1-Carboxyethyl)-L-lysine	8170.33	1.00
N-(3,4-Dichlorophenyl)-malonamate	9547.00	1.00
N-(3-Indolylacetyl)-L-isoleucine	1.00	1.00
N-(3S-hydroxy-butanoyl)-homoserine lactone	1.00	1558.75
N-(3S-hydroxydecanoyl)-L-serine	1.00	1370.50
N-(3S-hydroxydecanoyl)-L-serine +9.627333	1.00	1.00
N-(4-benzenesulfonamide) arachidonoyl amine	1.00	1396.50
N5-Ethyl-L-glutamine	1.00	2495.25
N5-(L-1-Carboxyethyl)-L-ornithine	1.00	1.00
N6-(L-1,3-Dicarboxypropyl)-L-lysine	1.00	1.00
N6-(L-1,3-Dicarboxypropyl)-L-lysine +6.863	1.00	1.00
N6-Methyl-2^-deoxyadenosine	1.00	1.00
N(6)-Methyllysine	1.00	35155.00
N(6)-(Octanoyl)lysine	1.00	1.00
N(6)-(Octanoyl)lysine +6.592	1.00	1.00
N8-Acetylspermidine	1.00	1.00
N8-Acetylspermidine +8.93847	1.00	51414.25
N8-Acetylspermidine +9.381	4660.67	1.00
N-a-Acetylcitrulline	1.00	1.00
N-Acetyl-8-O-methyl-Neuraminic acid	4731.67	1.00
N-Acetyl-aspartyl-glutamate	1.00	2928.00
N-Acetyl-DL-methionine	1.00	2597.25
N-Acetyl-D-phenylalanine	1.00	1.00
N-Acetyl-D-quinovosamine	1838.33	5001.00
N-Acetylimidazole	43809.33	19215.50
N-Acetylimidazole +3.9645	1.00	1.00
N-Acetylimidazole +4.021	1.00	1.00
N-Acetylimidazole +7.701	1.00	5502.25
N?-Acetyl-L-arginine	19850.00	7263.75
N-Acetyl-L-glutamic acid	1.00	1.00
N-(Acetyloxy)benzenamine	8606.33	353364.25
N-Acetyl-p-benzoquinonimine	1.00	27671.25
N-Acetylserine	1.00	13609.00
N-Acetylserotonin	1.00	4144.00
N-Acetylvanilalanine	1.00	1.00
Nafoxidine	17747.33	19747.75
Nafoxidine +5.652	1.00	1.00
Naloxol	1.00	1350.00
N-alpha-Acetyl-L-2,4-diaminobutyrate	8780.00	5119.75
N-alpha-Acetyl-L-2,4-diaminobutyrate +2.5866666	1.00	1.00
N(alpha)-Benzyloxycarbonyl-L-leucine	1.00	1.00
N(alpha)-Benzyloxycarbonyl-L-leucine +6.272	1.00	2983.00
N(alpha)-Benzyloxycarbonyl-L-leucine +6.433	1.00	1.00
N(alpha)-Benzyloxycarbonyl-L-leucine +6.9075003	1.00	17249.75
N(alpha)-gamma-L-Glutamylhistamine	14039.00	1945.25
N(alpha)-gamma-L-Glutamylhistamine +3.2143333	1.00	1.00
N(alpha)-gamma-L-Glutamylhistamine +3.4955	1.00	1.00
Nap-Nap-OH	1.00	1.00
Nap-Nap-OH +3.0275002	1.00	1.00
N-arachidonoyl alanine	14189.67	9411.50
Narcissidine	1.00	4519.00
NBD-FTY720 phenoxy	1.00	1.00
N-Benzylformamide	1.00	1.00
N-Benzyloxycarbonylglycine	1.00	1.00
N-Butyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine	1.00	2138.50
n-Butyl-2-cyanoacrylate	1.00	1.00
n-Butyl-2-cyanoacrylate +6.556	1.00	1.00
n-Butylbenzene	264339.00	97970.00
N-Butylscopolamine metabolite	1.00	1.00
N-Carboxyethyl-?-aminobutyric acid	32921.67	3213.75
N-(Carboxymethyl)-D-alanine	1.00	46309.00
N-(Carboxymethyl)-D-alanine +7.365	1.00	1.00
N-cis-tetradec-9Z-enoyl-L-Homoserine lactone	1.00	1.00
N-Cyclohexylformamide	317834.33	350137.00
N-Cyclohexylformamide +5.6095	17301.67	1.00
N-Cyclohexylformamide +6.3184285	641278.00	4213939.00
N-decanoyl-L-Homoserine lactone	3898.67	3358.00
N-depyridomethyl-Indinavir	1.00	1.00
N-Desmethylclobazam	10816.67	1.00
N-Desmethylnefopam glucuronide	1.00	1.00
N-Desmethyltolmetin	1.00	1.00
N-D-Ribosylpurine	2021.33	1911.00
N-D-Ribosylpurine +2.919	1.00	1.00
Nefopam	1.00	5879.75
Neocnidilide	1.00	1.00
Neolinderatone	1.00	1.00
Neosakuranin	1.00	2665.50
Neostigmine	1.00	1.00
Nerol	1.00	1.00
Netilmicin	61609.67	255288.00
NeuAcalpha2-3Galbeta-Cer(d18:1/26:1(17Z))	1.00	1.00
Neurodazine	1.00	1855.00
Neurodazine +1.8585	1.00	1.00
Neurodazine +6.0594997	1.00	1.00
N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine	1.00	4208.25
Ngamma-Nitro-L-arginine	1.00	3052.50
N-Guanylhistamine	1.00	1.00
N-Guanylhistamine +5.958	1.00	1.00
NH-DVal(NMe)-Val-OMe	1.00	1.00
NH-DVal(NMe)-Val-OMe +5.679	1.00	1.00
NH-DVal(NMe)-Val-OMe +8.442	1.00	3894.50
N-heptanoyl-homoserine lactone	1.00	1.00
N-heptanoyl-homoserine lactone +1.4219999	1.00	1.00
N-Histidyl-2-Aminonaphthalene (?NA)	1.00	1.00
N-Hydroxy-1-aminonaphthalene	10294.00	1.00
N-Hydroxy-L-phenylalanine	1.00	1.00
N-Hydroxy-L-phenylalanine +1.236	1.00	1.00
N-Hydroxy-L-phenylalanine +1.4333999	1.00	8473.50
N-Hydroxy-L-phenylalanine +1.676	1.00	1.00
N-Hydroxy-L-phenylalanine +1.965	1.00	1.00
N-Hydroxy-L-phenylalanine +2.5025	1.00	4274.25
N-Hydroxy-L-phenylalanine +3.36275	1.00	1.00
N-Hydroxy-L-phenylalanine +3.506	5385.00	4245.00
N-Hydroxy-L-phenylalanine +3.58	1.00	3802.00
N-Hydroxy-L-phenylalanine +6.0332	5592.33	1.00
N-Hydroxy-L-phenylalanine +6.2246666	1.00	1.00
N-Hydroxy-L-phenylalanine +7.05725	1.00	1.00
N-Hydroxy-L-phenylalanine +7.1315002	8648.67	25328.25
N-Hydroxy-L-phenylalanine +8.614	1.00	1.00
N-Hydroxyl-tryptamine	1.00	1.00
N-Hydroxynorcocaine	1.00	3738.50
N-Hydroxypentobarbital	1.00	1.00
N-Hydroxypentobarbital +6.8005	2553.00	1.00
Nicotinamide riboside	1.00	1.00
Nicotinamide riboside +1.4165001	1.00	1.00
Nicotinamide riboside +1.7692499	1.00	1.00
Nicotinamide riboside +6.307	1.00	1.00
Nicotinate D-ribonucleoside	189173.00	54985.50
Nigakilactone A	1.00	1.00
Niguldipine	1.00	1.00
N-isovalerylglycine	6782.33	10284.75
N-isovalerylglycine +1.7674999	2503.00	1.00
N-isovalerylglycine +5.842	4085.67	1.00
N-isovalerylglycine +6.6409993	12843.33	7258.25
Nitramine	1.00	1.00
Nizatidine	1.00	1.00
N-Methyl-4-(3,4-dimethoxyphenyl)-4-cyano-5-methylhexylamine	24094.00	1.00
N-Methylanthranilic Acid	1.00	1.00
N-methyl-Gabapentin	1.00	1386.75
N-methyl hexanamide	1.00	22866.75
N-Methyltyramine	1.00	13028.25
N-methylundec-10-enamide	47561.00	82032.25
N-methylundec-10-enamide +1.1404444	9667.67	7524.50
N-Monomethyl-2-aminoethylphosphonate	2190.00	1.00
N,N-Diethylphenylacetamide	1.00	1.00
N,N-Diethylphenylacetamide +6.5725	1.00	1.00
N,N-Dihydroxy-L-phenylalanine	1.00	1.00
N,N-dimethylhistidine	1.00	1.00
N-Nitrosodiethylamine	68617.33	32260.25
N-Nitrosodiethylamine +6.187	1.00	1.00
N-Nitrosodi-n-butylamine	22428.33	18352.25
N-Nitrosodi-n-butylamine +5.868181	571997.67	1551722.25
N-Nitrosodi-n-propylamine	65386.67	1.00
N-Nitroso-N-ethylurea	1.00	3063.50
N-Nitroso-N-methylurethane	11668.33	1.00
N-nonanoyl-L-Homoserine lactone	1.00	5891.50
N-nonanoyl-L-Homoserine lactone +7.087	1.00	1.00
Nobilin	1.00	2202.25
N,O-Didesmethylvenlafaxine	1.00	1.00
N,O-Didesmethylvenlafaxine +1.245	1.00	1.00
N,O-Didesmethylvenlafaxine +4.611	1.00	15002.75
N,O-Didesmethylverapamil	15817.33	1.00
N-oleoyl ethanolamine	1.00	1.00
N-oleoyl GABA	6320.00	2050.75
N-oleoyl isoleucine	1.00	1.00
N-oleoyl phenylalanine	1.00	3054.50
Nonanoyl-CoA	1.00	1824.50
Nonanoyl-CoA +1.014	1.00	1.00
Nonate	1.00	1.00
Nonoxynol-9	1.00	6027.25
Nordihydrocodeine	1.00	1489.50
Nordihydrocodeine +1.438	7339.67	1.00
Nordihydrocodeine +1.593	1.00	1.00
Nordihydrocodeine +1.631	1.00	1.00
Nordihydrocodeine +2.0882	1.00	1.00
Nordihydrocodeine +2.405	1.00	1.00
Normeperidinic acid glucuronide	1.00	1715.50
Noroxymorphone	1.00	7367.00
Noroxymorphone +2.2745	1.00	4024.00
Noruron	18017.33	1.00
Noruron +6.676	1.00	1.00
N-palmitoyl alanine	1.00	1.00
N-palmitoyl glutamine	1.00	1.00
N-palmitoyl glycine	1.00	1.00
N-palmitoyl phenylalanine	1.00	1.00
N-palmitoyl proline	3580.33	1.00
N-palmitoyl threonine	1.00	1.00
N-palmitoyl tyrosine	7928.33	1.00
N-pentadecanoyl-L-Homoserine lactone	3950.67	7414.75
n-Pentadecylamine	10071.00	12906.25
n-Pentadecylamine +4.1962	1.00	1.00
N-Phenyl-2-naphthylamine	1.00	1.00
N-stearoyl GABA	1.00	1.00
N-stearoyl proline	3331.67	1.00
N-stearoyl tyrosine	1.00	7199.50
N-stearoyl tyrosine +4.9166665	1.00	3190.75
N-tridecanoyl-L-Homserine lactone	1.00	1.00
N-undecanoyl-L-Homoserine lactone	1.00	1.00
NVP-AEW541	1830.67	1.00
O-Acetylhomoserine	1.00	1.00
O-Acetylhomoserine +2.481	1.00	2280.75
O-Acetylserine	1.00	1.00
Obtusilic acid	26689.33	17257.75
Obtusilic acid +1.143	1.00	1.00
O-butanoyl-carnitine	4385.33	1.00
Octanoic acid, 3-amino-, (1)-	76120.67	37766.00
Octanoic acid, 3-amino-, (1)- +10.194593	40958.67	24647.00
Octanoic acid, 3-amino-, (1)- +10.230333	1.00	4180.00
Octylamine	1.00	1.00
Octylamine +4.388	1.00	1.00
O-Desmethylvenlafaxine	1.00	13700.75
O-Desmethylverapamil	43882.33	1.00
O-?-D-Xylosylzeatin	1.00	1.00
O-?-D-Xylosylzeatin +6.123	1.00	1.00
O-hexanoyl-R-carnitine	1.00	1.00
O-hexanoyl-R-carnitine +1.1413333	1.00	1.00
Okadaic acid	1.00	3785.50
Olanzapine	1.00	1.00
Olanzapine +3.5809999	9670.00	1.00
Olanzapine +4.1235	1.00	1.00
Olanzapine +4.129	1.00	1.00
Olanzapine +4.208	1.00	1.00
Olanzapine +4.27	1.00	1.00
Oleamide	31815.00	27538.25
Oleandrose	1.00	1.00
oleanolic acid 3-O-beta-D-glucosiduronic acid	1.00	1.00
Oleoyl Ethyl Amide	9745.33	14790.75
Oleoyl Ethyl Amide +1.1503334	1.00	1856.25
Olomoucine	1.00	1.00
Olprinone	1.00	1.00
Omeprazole sulfide	1.00	3180.00
Omeprazole sulfide +1.5044999	1.00	5170.50
Ondansetron	1.00	1435.50
Ophiopogonin B	19560.00	16350.25
O-propanoyl-carnitine	1.00	1.00
Ornaline	5400.33	1.00
Ornithine	1.00	1.00
Orsellinic acid	1.00	1.00
Orsellinic acid +1.7	1.00	1.00
ortho-Aminoazotoluene	3452.67	3771.75
Orthoform	9390.33	1.00
Orthoform +6.8174996	1.00	1.00
Orthothymotinic Acid	1.00	1.00
OTK	20328.33	30085.50
Otonecine	11692.33	7972.75
Otonecine +2.2245	1.00	1.00
Otonecine +2.363857	1.00	1.00
Oxamflatin	1.00	2409.50
Oxandrolone	9205.67	19324.00
Oxethazaine	1.00	1.00
Oxfendazole	1.00	2980.50
Oxidized dinoflagellate luciferin	1.00	1599.75
Oxidized Latia luciferin	1.00	1.00
Oxidized Latia luciferin +8.955	1.00	1.00
PA(13:0/18:3(6Z,9Z,12Z))	1.00	1.00
PA(13:0/18:3(6Z,9Z,12Z)) +7.2623334	1.00	1.00
PA(13:0/18:4(6Z,9Z,12Z,15Z))	1.00	1.00
PA(14:0/12:0)	1.00	1.00
PA(17:0/22:0)	15778.33	19029.25
PA(18:2(9Z,12Z)/0:0)	1.00	1482.50
PA(18:2(9Z,12Z)/12:0)	1.00	1.00
PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z))	1735.67	1.00
Palmitic amide	23832.00	17427.75
Palmitic amide +1.1666669	2986.33	2849.75
Palmitic amide +3.7223332	1.00	1.00
Palmitoyl dopamine	1.00	1.00
Palmitoyl N-Isopropylamide	2252.00	1.00
Palmityl Trifluoromethyl Ketone	1.00	1.00
Palmityl Trifluoromethyl Ketone +1.11	1.00	1.00
Panaxynol	1.00	1.00
Pandamine	5619.33	1.00
Pantetheine	25477.00	1.00
Pantothenic Acid	220328.33	293016.25
PA(P-18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	1.00	1.00
para-Benzoquinone dioxime	115627.33	255279.50
para-Benzoquinone dioxime +1.734	1.00	1.00
para-Benzoquinone dioxime +6.0573335	4553.33	2468.50
para-Cresidine	1.00	1.00
Paravallarine	1.00	1.00
Pargyline	25568.33	22497.75
Pargyline +5.717	1.00	1.00
Pargyline +6.3295	1.00	1.00
Patuletin 3-(2^^-feruloylglucosyl)-(1-6)-[apiosyl-(1-2)-gluc...	1.00	1.00
p-Coumaroylputrescine	1.00	1.00
PE(16:1(9Z)/0:0)	1.00	5355.75
PE(16:1(9Z)/0:0) +6.076	1.00	3236.50
PE(16:1(9Z)/0:0) +6.1692	1.00	4805.00
PE(17:2(9Z,12Z)/0:0)	1.00	1.00
PE(18:1(9Z)/0:0)	1.00	1.00
PE(18:3(9Z,12Z,15Z)/14:0)	1.00	6020.00
PE(18:3(9Z,12Z,15Z)/14:0) +5.02965	15903.67	13970.75
PE(18:3(9Z,12Z,15Z)/20:5(5Z,8Z,11Z,14Z,17Z))	6683.00	1938.75
PE(18:4(6Z,9Z,12Z,15Z)/19:1(9Z))	2082.00	1621.25
PE(19:0/0:0)	1.00	1619.00
PE(20:3(5Z,8Z,11Z)/18:4(6Z,9Z,12Z,15Z))	10540.00	8833.25
PE(20:4(5Z,8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z))	1.00	1.00
PE(20:4(5Z,8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z)) +7.587	1.00	1.00
PE(20:4(5Z,8Z,11Z,14Z)/18:4(6Z,9Z,12Z,15Z)) +7.655143	10508.67	7922.25
PE(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)	1.00	1.00
PE(20:5(5Z,8Z,11Z,14Z,17Z)/15:1(9Z))	1.00	1.00
PE(20:5(5Z,8Z,11Z,14Z,17Z)/15:1(9Z)) +2.706	1.00	1.00
PE(20:5(5Z,8Z,11Z,14Z,17Z)/17:2(9Z,12Z))	1.00	1.00
PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z))	17824.00	41235.50
PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z)) +5.378	1.00	1.00
PE(20:5(5Z,8Z,11Z,14Z,17Z)/18:4(6Z,9Z,12Z,15Z)) +5.4258	1.00	2614.50
PE(20:5(5Z,8Z,11Z,14Z,17Z)/20:5(5Z,8Z,11Z,14Z,17Z))	1.00	1.00
PE(9:0/9:0)[U]	1.00	37208.75
PE(9:0/9:0)[U] +6.2961426	1.00	12726.00
PE(9:0/9:0)[U] +6.3563333	1.00	7153.00
PE(9:0/9:0)[U] +6.409	1.00	1.00
Pederin	1.00	2802.50
Pefurazoate	1.00	1883.00
Pelargonyl acetic acid	1.00	1.00
(-)-Pellotine	1.00	1.00
Penciclovir	1.00	1.00
Penicilloate	1.00	1.00
PE-NMe(O-14:0/O-14:0)	1.00	1519.75
Pentacarboxyl porphyrinogen III	6431.00	1.00
Pentahomomethionine	1.00	1.00
Pentetic acid	1.00	2841.50
Pentobarbital	1.00	1.00
PE(O-16:0/18:3(9Z,12Z,15Z))	1.00	2913.00
PE(O-18:0/0:0)	1.00	2129.00
Perflubron	71613.00	67362.25
Perflubron +5.657	1.00	1.00
Perindoprilat lactam A	1.00	1.00
Perindoprilat lactam A +1.43	1.00	1.00
Perindoprilat lactam A +1.62	1.00	1.00
Perindoprilat lactam A +7.4085	1.00	1.00
Perindopril lactam	1.00	1.00
Perindopril lactam +7.535	1.00	1.00
PF-622	1.00	1.00
PG(12:0/15:0)	14407.67	13735.25
PG(12:0/17:0)	113736.67	85625.50
PG(12:0/17:0) +1.023	1.00	27301.25
PG(12:0/19:0)	7322.67	6040.75
PG(12:0/20:4(5Z,8Z,11Z,14Z))	1.00	1.00
PG(14:0/18:3(9Z,12Z,15Z))	1.00	1.00
PG(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	12379.00	6601.25
PG(19:1(9Z)/0:0)	1.00	1945.75
PG(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)	101760.00	82104.50
PG(20:5(5Z,8Z,11Z,14Z,17Z)/20:0)	1.00	1.00
PG(22:2(13Z,16Z)/0:0)	1.00	1.00
PG(O-20:0/0:0)	1.00	1.00
PG(O-20:0/20:5(5Z,8Z,11Z,14Z,17Z))	3088.33	1.00
Phalaenopsine T	1.00	2655.75
Phe Ala Thr	1.00	1.00
Phe Cys	1.00	4727.25
Phe Leu Glu	1.00	1.00
Phe Leu Glu +6.177	1.00	1.00
Phencyclidine	11467.00	1.00
Phenformin	1.00	1.00
Phenformin +1.794	1.00	1302.50
Phenicarbazide	1.00	1.00
Phenmedipham	5796.33	9519.50
Phenmedipham +1.451	1.00	10562.25
Phenylacetylglycine dimethylamide	1.00	1.00
Phenylbutyrylglutamine	1.00	1.00
Phenylbutyrylglutamine +5.4903336	10279.00	1.00
Phenylephrine 3-O-sulfate	1.00	1.00
?-PHENYL-gamma-Aminobutyric Acid	1.00	1.00
?-PHENYL-gamma-Aminobutyric Acid +1.4653333	57806.00	4867.00
?-PHENYL-gamma-Aminobutyric Acid +1.473	1.00	1.00
?-PHENYL-gamma-Aminobutyric Acid +5.30375	2481.00	1.00
?-PHENYL-gamma-Aminobutyric Acid +6.8130007	1.00	1.00
?-PHENYL-gamma-Aminobutyric Acid +6.8700004	1.00	1.00
Phenyl glucuronide	3759.67	4602.50
Phenyl glucuronide +1.3334999	3456.67	2719.50
Phenylheptatriyne	1.00	1.00
Phenyltoloxamine	1.00	1.00
Phe Phe Gln	1.00	1.00
Phe Phe Gln +5.729	1.00	1.00
Phe Thr	1.00	1.00
Phe Thr Cys	1.00	18016.75
Philanthotoxin	1.00	1.00
Phorbol 12-tiglate 13-decanoate	1.00	1.00
Phosphodimethylethanolamine	88874.33	295126.75
Phosphoenol-4-deoxy-3-tetrulosonate	1.00	1.00
Phosphohydroxypyruvic acid	1.00	8092.00
p-Hydroxybenzyldesulphoglucosinolate	4009.00	1.00
P-Hydroxydesmethylgliquidone	1.00	1.00
p-Hydroxydextroamphetamine	1.00	1.00
p-Hydroxygliquidone	1.00	1.00
p-Hydroxymexiletine	2382.00	1.00
p-Hydroxynorpseudoephedrine	1.00	1.00
p-Hydroxynorpseudoephedrine +1.95375	1.00	1.00
p-Hydroxynorpseudoephedrine +3.0525715	1.00	9419.00
p-Hydroxynorpseudoephedrine +3.6155	1.00	1.00
Phyllalbine	1.00	1.00
Phytophthora mating hormone alpha1	1.00	1428.50
Phytuberin	6828.00	1.00
PI(12:0/12:0)	23283.67	56870.50
PI(12:0/12:0) +1.555	1.00	1.00
PI(12:0/12:0) +1.632	1.00	1.00
PI(12:0/12:0) +7.3607993	1.00	1.00
PI(12:0/12:0) +7.3865004	1.00	1.00
PI(12:0/12:0) +7.574	1.00	1.00
PI(12:0/15:0)	1.00	1880.75
PI(12:0/20:4(5Z,8Z,11Z,14Z))	1.00	1.00
PI(13:0/21:0)	1.00	1.00
PI(15:0/18:4(6Z,9Z,12Z,15Z))	15811.00	6480.25
PI(15:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	7246.33	1346.25
PI(18:0/16:1(9Z))	1.00	1.00
PI(22:0/18:3(9Z,12Z,15Z))	14180.33	14830.75
PI(22:1(11Z)/0:0)	1.00	37988.25
PI(22:1(11Z)/0:0) +1.439	1.00	1.00
PI(22:1(11Z)/0:0) +1.522	1.00	1.00
PI(22:1(11Z)/0:0) +7.163	1.00	1.00
PI(22:1(11Z)/0:0) +7.175916	1.00	157507.50
PI(22:1(11Z)/0:0) +7.267	1.00	1.00
PI(22:2(13Z,16Z)/0:0)	1.00	2830.75
Picolinic acid	834271.33	604618.00
Picolinic acid +6.5986247	37068.67	9843.75
Picrasin A	1.00	1.00
Picrasin C	1.00	1.00
Picropodophyllotoxin Acetate	2301.33	1.00
Pikromycin	1.00	1.00
Pikromycin +1.9025	1.00	1.00
Pikromycin +2.539	1.00	1.00
Pikromycin +3.2605	1.00	1.00
Pilosine	27708.33	30609.50
Pinacidil-N-Oxide	1.00	1.00
Pinidine	1.00	1.00
Pinidine +4.355	1.00	1.00
Pinnasterol	1.00	1.00
PI(O-16:0/16:0)	1.00	1.00
PIP(20:1(11Z)/18:2(9Z,12Z))	1.00	1782.25
Piperideine	1.00	9285.50
Piperidine	69381.33	42397.75
Piperidine +5.1966996	46017.00	104816.75
Piperidine +5.9224	1.00	7640.25
Piperidine +6.033	1.00	1.00
Piperidine +6.3184996	1.00	29526.75
Piperidine +8.457042	188936.33	212178.25
Piperidione	10077.00	9263.75
Piperidione +1.1708	18270.33	20979.00
Piperidione +2.4236667	30472.67	3188.25
Piperidione +2.718	77827.33	146380.50
Piperonyl sulfoxide	1.00	1.00
Piperyline	4620.67	2358.75
Piracetam	1.00	1.00
Piracetam +4.735	1.00	1.00
Pirbuterol	25928.67	15608.50
Pirbuterol +8.443	1.00	1.00
Pirenperone	1.00	1.00
Pirimicarb	54693.33	77280.50
p-Lactophenetide	4316.00	1.00
p-Lactophenetide +6.3553	1.00	4194.00
p-Lactophenetide +6.45775	1.00	1.00
p-Lactophenetide +6.542	1.00	1.00
Plastoquinol-9	1.00	4397.25
Plastoquinone-1	1.00	4679.75
Platydesmine	4158.67	1.00
Pleurostyline	1.00	1.00
p-menthane skeleton	2742.67	1.00
Polidocanol	1.00	2196.50
Poloxalene	17433.00	19317.50
Polygonolide	1.00	1.00
Polygonolide +1.253	1.00	4253.00
Polygonolide +1.7611666	1.00	1.00
Populin	1.00	1.00
Porphobilinogen	1.00	1.00
Powelline	56482.33	20225.00
Powelline +6.5831666	1.00	1.00
p-Phenetidine	21442.67	29723.00
Practolol	1.00	1.00
pregnan-21-ol	1.00	1.00
Presqualene diphosphate	1.00	1.00
Prilocaine	1.00	1.00
Proacacipetalin	1.00	1.00
Pro Ala Gln	1.00	1.00
Pro Arg Asn	8275.67	8773.25
Procaterol	2617.00	3516.75
Procaterol +1.2671667	4375.33	1706.75
Procaterol +7.166	1.00	1.00
Pro Glu	1.00	1.00
Pro Gly Ile	1.00	1.00
Pro Gly Phe	1.00	1.00
Pro His Glu	1.00	1.00
Prohydrojasmon	1.00	1.00
Prohydrojasmon +1.1158333	4813.67	1803.00
Prohydrojasmon +1.1356667	4024.67	1.00
Pro Lys Ala	1.00	1.00
Pro Lys Ala +2.412	1.00	1.00
Pro Lys Gln	2929.67	4334.25
Pro Lys Gln +2.158	1.00	1.00
Promacyl	1.00	3360.50
Promacyl +1.308	1.00	1.00
Promecarb	1.00	5412.25
Pro Phe Tyr	1.00	1.00
Propicillan	1.00	3588.75
Propiomazine	1.00	1.00
Propionyl-L-carnitine	7504.00	1.00
Propoxur	1.00	1.00
Propoxur +1.261	1.00	1.00
Propoxur +1.4725001	1.00	1.00
Propoxur +1.7019999	1.00	1.00
Propoxur +6.72	1.00	1.00
Propoxur +7.089	1.00	1680.50
Propranolol glucuronide	1.00	1.00
Pro Pro Lys	1.00	1.00
Propylthiouracil	1.00	1.00
Prosafrinine	1.00	1.00
Pro Ser Gly	1.00	1.00
Pro Ser Gly +6.4748883	1.00	1.00
Prosopinine	1.00	8761.25
Prosopinine +1.1194999	1.00	1.00
Prostaglandin D2-biotin	1.00	1.00
Prostaglandin D2-biotin +4.314	1.00	1.00
Prostaglandin E2-biotin	1.00	1.00
Prothiocarb	1.00	1.00
Pro Val Asn	1.00	1.00
Pro Val Val	1.00	1.00
PS(18:0/0:0)	1.00	1.00
PS(18:0/0:0) +3.804	1.00	1.00
PS(19:0/0:0)	3182.67	32440.50
PS(19:0/0:0) +1.196	1.00	1.00
PS(19:0/0:0) +6.5103335	1.00	50477.25
PS(19:0/0:0) +6.55025	1.00	1.00
PS(19:0/0:0) +6.774	1.00	1807.00
PS(19:0/18:4(6Z,9Z,12Z,15Z))	1.00	1934.50
PS(19:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	2371.67	1.00
PS(20:4(5Z,8Z,11Z,14Z)/18:1(9Z))	1.00	1.00
PS(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)	1.00	1.00
PS(22:2(13Z,16Z)/0:0)	1.00	1.00
Pseudoephedrine	1.00	1.00
Pseudopelletierine	41305.33	34785.00
Psicofuranine	1.00	1.00
PSN632408	1.00	1.00
PS(O-20:0/0:0)	4191.67	82141.75
PS(O-20:0/0:0) +6.6311255	8808.67	115384.50
PS(P-16:0/0:0)	1.00	1.00
PS(P-16:0/17:2(9Z,12Z))	1.00	1.00
PS(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	1.00	1.00
PS(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) +5.925	1.00	1.00
PS(P-16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) +5.932143	1.00	1.00
PtdIns-(1,2-dihexanoyl)	1.00	1.00
Purine	1.00	3493.25
Purpureacin-1	1.00	5468.00
Pyocyanine	1.00	3246.00
Pyriculol	1.00	1.00
Pyridostigmine	1.00	1.00
Pyrimidine	1.00	1.00
Pyrimidodiazepine	9657.67	15854.00
Pyrimidodiazepine +3.382	1.00	1.00
Pyroquilon	1.00	1.00
Quercetin 3-[6^^-(3-hydroxy-3-methylglutaryl)galactoside]	1.00	3582.75
Quinagolide	5010.67	1460.50
Quinagolide +2.93	1.00	2603.50
Quinamide Isopropylidene	1.00	1.00
Quinapril	1.00	1.00
QX-314	1682.33	1.00
(R)-(+)-2-Pyrrolidone-5-carboxylic acid	1.00	1.00
R-beta-methylphenylethylamine	1.00	1.00
R-beta-methylphenylethylamine +4.814	1.00	1.00
Reduced 2,6-Dichlorophenolindophenol	1.00	1.00
Remikiren	2369.67	12029.25
Remikiren +4.8105	1.00	1.00
Remikiren +4.86423	38910.33	203452.50
Remikiren +4.8683333	1.00	1488.25
Remikiren +5.3978	1.00	3141.75
Retinoyl CoA	8437.33	1469.50
Retinyl glucuronide	1.00	1.00
Retinyl glucuronide +2.5349998	1.00	1.00
Retinyl glucuronide +3.2575002	1.00	1.00
Retronecine	115382.33	6109.00
Retronecine +1.619	1.00	1.00
Retusoquinone	1.00	1.00
(R)-Flurbiprofen	6653.33	3541.50
Riboflavin (Vitamin B2)	1.00	1.00
Ribonic acid	7573.33	1.00
Ricinine	24019.67	4450.25
Rifamycin	1.00	8169.50
Rilmenidine	5834.00	1.00
Rinderine	1.00	1.00
Ripazepam	2907.67	1.00
Rishitin	1.00	1.00
Rishitin +1.6135	1.00	4306.25
Ritanserin	1.00	1.00
Rivastigmine	1.00	29747.50
Rivastigmine +6.087	1.00	1.00
Rivastigmine +9.18	1.00	1.00
RO 40-5966 (Methylmibefradil Metabolite)	6791.67	12468.50
Rosaniline	1.00	1.00
Rosaniline +1.3466667	1.00	1.00
Rosmarinine	1.00	1822.00
(R,S)-4-[1-Ethyl-2-(4-fluorophenyl)butyl]phenol	1.00	4642.75
(R,S)-Nicotine	1.00	1.00
RU-0211	1.00	1.00
Rubraflavone C	36107.00	10015.75
Rubraflavone C +9.3562	1.00	1.00
(S)-(-)-1,1^-Bi-2-naphthol	1.00	1.00
S-(2,4-Dinitrophenyl)glutathione	1.00	1441.25
(S)-2-Ethyl-3-hydroxypropionic acid	1.00	1.00
S-2-Octenoyl CoA	12562.33	15045.50
(S)-3^-Hydroxycoclaurine	4214.33	1.00
S-Allyl-L-cysteine	5553.67	1.00
Samandarine	1.00	1.00
Saquinavir	1.00	1.00
Sarracine	1.00	1.00
(S)-ATPA	1.00	8271.00
(S)-ATPA +7.0475	1.00	1.00
(S)-ATPA +7.7368	1.00	1.00
SB 200646	1.00	2270.75
SB 218655	1.00	1.00
(S)-b-amino-isobutyric acid	1.00	8075.25
(S)-b-amino-isobutyric acid +1.871	56330.33	1.00
(S)-beta-Methylindolepyruvate	1.00	1.00
Scarlet Red	1.00	1.00
Schizandrin	1.00	1.00
Scopolamine	8010.67	1.00
Scopolamine N-oxide	1.00	2463.25
Scopolamine N-oxide +2.4082859	7021.67	7665.75
Scorpioidin	1.00	1616.00
Secbumeton	1.00	1.00
Secbumeton +1.562	1.00	1.00
Secbumeton +7.403	1.00	1.00
Secnidazole	6113.00	1.00
Secnidazole +3.6115	1.00	1.00
Secnidazole +6.133714	12818.67	1645.50
Secnidazole +6.5833335	14125.00	1.00
Secnidazole +6.6741304	29727.67	17911.00
Secogalioside	1.00	1276.25
sec-o-Glucosylhamaudol	1.00	6059.50
(-)-Sedamine	1.00	1.00
S-[(E)-Prop-1-enyl]-L-cysteine S-oxide	1.00	1.00
Ser Asp Met	1.00	1.00
Ser-Gly-OH	1.00	17758.25
Ser His His	1.00	4001.50
Sericetin Diacetate	1.00	1.00
Sericetin Diacetate +1.185	1.00	1.00
(+)-Serradiol	2173.00	1.00
Serratanidine	1.00	1.00
Serratine	1.00	3263.50
Serratine +5.478	1.00	3739.75
Ser Ser Ser	1.00	3332.25
Ser Tyr Glu	1.00	1.00
Sethoxydim	3292.33	8823.00
Sibutramine	1.00	1.00
Simvastatin-6^-carboxylic acid	5159.33	1.00
Slaframine	6946.00	1.00
Sobetirome	1.00	4916.75
Solanidine	56385.33	7193.25
Solanine	4681.00	6434.50
Songorine	1.00	1.00
Songorine +2.121	1.00	1.00
Songorine +2.774	1.00	1480.25
Sophoranone	2083.67	1.00
Soraphen O	2903.33	2217.25
Sotalol	1.00	6679.00
Spectinomycin adenylate	243968.00	196222.75
Sphaerodiene	1.00	1.00
Sphingofungin E	1730.33	1755.25
(S)-Piperazine-2-carboxamide	1.00	5895.75
(S)-Piperazine-2-carboxylic acid	14534.00	1.00
(S)-Piperidine-2-carboxamide	61800.67	56487.00
(S)-Piperidine-2-carboxamide +9.182401	9495.67	6239.75
(S)-Piperidine-2-carboxamide +9.334	1.00	1.00
Spiperone	1.00	1.00
Spirolucidine	11999.67	7364.25
Spisulosine	1.00	1.00
Spongipregnoloside D	1.00	11944.00
(-)-Spruceanol	1.00	1.00
Stearamide	25690.67	27666.75
Stearidonic Acid methyl ester	14760.00	19999.00
stigmast-25-en-3?-ol	1.00	1.00
stigmast-25-en-3?-ol +1.4	1.00	1.00
Stovaine	2929.33	1.00
Stovaine +4.037	1.00	1.00
Stovaine +4.0792503	1.00	4307.50
Streptamine 4-phosphate	8913.67	1.00
Streptobiosamine	1.00	1.00
Strophanthidin Semicarbazide	1.00	1.00
Styrene	50382.33	1.00
Styrene +1.152	1.00	1.00
SU 5416	1.00	1.00
SU 5416 +3.052	1.00	1.00
Succinylmonocholine	1.00	1.00
Sucralose	1.00	1812.75
Sulfaphenazole	1.00	1.00
Sunitinib	1.00	1.00
Supinidine	1.00	3893.75
Suxibuzone	1.00	1808.00
Swietenidin B	1.00	1502.00
Symphytine	33356.00	72244.25
Syringolin A	16681.00	5191.75
Tabernamine	1.00	1.00
tachysterol3	5662.33	3664.50
Tacrolimus	1.00	1.00
Tacrolimus +2.012	1.00	1.00
Tacrolimus +7.75	1.00	1.00
Talatizamine	1.00	1.00
Taurine	57745.33	1.00
Tauroursocholic acid	1.00	25014.00
Tauroursocholic acid +3.101	1.00	4756.75
Tauroursocholic acid +3.234	1.00	1379.75
Tauroursocholic acid +3.881875	11289.33	56222.25
Tauroursocholic acid +3.9862664	2203.00	21685.25
Tecomine	1.00	1.00
Tecostanine	1.00	1.00
Tegaserod	1.00	1.00
Telithromycin	1.00	1947.75
Tenovin-6	1.00	58923.75
Tenovin-6 +3.4905	1.00	22691.25
Tenuazonic acid	1.00	1.00
(+)-Tephropurpurin	1.00	1.00
Teprenone	1.00	1.00
Terbucarb	1.00	2012397.25
Testosterone phenylpropionate	6816.33	1.00
tetradeca-13-en-2,4-diyn-1-ol	2730.00	1734.75
Tetradecanoylcarnitine	1.00	1.00
Tetradecylamine	71584.00	81659.50
Tetradecylamine +4.2875004	6913.00	1.00
Tetrahexosylceramide (d18:1/9Z-18:1)	1.00	1.00
Tetralin	1.00	1.00
Tetranor-PGEM-d6	1.00	2101.75
Tetranor-PGF1alpha	1.00	28535.00
Tetranor-PGF1alpha +1.213	1.00	1.00
Tetranor-PGF1alpha +1.21375	1.00	1.00
Tetranor-PGF1alpha +4.7539997	1.00	1.00
TG(10:0/10:0/10:0)	1.00	1.00
TG(14:0/14:0/14:0)	1.00	1.00
TG(15:0/18:2(9Z,12Z)/16:0)[iso6]	1.00	1.00
TG(15:0/20:1(11Z)/14:0)[iso6]	1.00	1.00
TG(16:0/14:0/16:0)[iso3]	1.00	1.00
TG(16:0/14:0/16:1(9Z))[iso6]	1.00	1.00
TG(16:0/14:0/18:0)[iso6]	1.00	1.00
TG(16:0/16:1(9Z)/20:2(11Z,14Z))[iso6]	1.00	1.00
TG(16:0/18:3(9Z,12Z,15Z)/20:0)[iso6]	4630.33	1.00
TG(16:1(9Z)/14:0/18:1(9Z))[iso6]	1.00	1.00
TG(16:1(9Z)/17:0/17:1(9Z))[iso6]	1.00	4910.25
TG(16:1(9Z)/18:0/18:1(9Z))[iso6]	1.00	9983.75
TG(16:1(9Z)/18:0/18:1(9Z))[iso6] +1.207	1.00	1.00
TG(17:0/17:0/17:2(9Z,12Z))[iso3]	1.00	1.00
TG(18:0/14:0/16:1(9Z))[iso6]	1.00	4372.50
TG(18:0/14:0/18:1(9Z))[iso6]	1.00	4418.00
TG(18:0/16:0/18:1(11Z))[iso6]	1.00	1.00
TG(18:0/18:1(9Z)/18:3(9Z,12Z,15Z))[iso6]	1929.00	1.00
TG(18:1(9Z)/14:0/18:2(9Z,12Z))[iso6]	1.00	1.00
TG(18:1(9Z)/18:1(9Z)/18:3(9Z,12Z,15Z))[iso3]	4594.33	1838.25
TG(18:3(9Z,12Z,15Z)/20:3(8Z,11Z,14Z)/22:3(10Z,13Z,16Z))[iso6...	30891.33	32125.00
TG(18:3(9Z,12Z,15Z)/20:3(8Z,11Z,14Z)/22:3(10Z,13Z,16Z))[iso6...	1.00	4326.50
TG(8:0/8:0/8:0)	7729.00	6956.00
THA	19396.67	32056.50
THA +1.05075	1.00	1.00
THA +1.096	3455.00	1.00
THA +1.335815	77153.33	34669.25
Thalsimine	8821.67	1.00
Thalsimine +1.4256	1.00	2109.00
Thalsimine +1.717	1.00	1.00
Thapsigargin	2548.67	1.00
Thapsigargin +3.667	1.00	1.00
Thiothixene	5531.00	1.00
Thr Ala Thr	1.00	1.00
Thr Ala Thr +6.4452496	4267.00	1.00
Thr Gly Ser	1.00	8854.50
Thr Gly Ser +7.7	1.00	6578.00
Thr Ile	1.00	2152.00
Thr Leu	8987.33	1.00
Thromboxanoic acid skeleton	30236.00	3734.00
THTA	1.00	1.00
THTC	9411.67	1.00
THTC +3.40475	1.00	2834.00
Thymine	1.00	1.00
Todralazine	1.00	1.00
Tolbutamide	1.00	1.00
Tolnaftate	1.00	8508.00
Tolperisone	3555.00	1.00
Toluene	1.00	1.00
Toluene +1.144	16689.67	1.00
Totarol-19-Carboxylic Acid	2888.00	1.00
Totarol-19-Carboxylic Acid +1.8885	1.00	1.00
Toxoflavine	1.00	1.00
Trandolaprilat	1.00	4981.25
Trandolapril glucuronide	1.00	3630.00
Trandolapril lactam (RU 46178)	1.00	1.00
trans-2-Phenylcyclopropanecarboxylic acid	11252.00	19494.75
trans-2-Phenylcyclopropanecarboxylic acid +1.0668889	6209.67	7062.25
trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthrace...	1.00	1.00
trans-3-Aminocyclopentane-1-carboxylic acid	201649.00	1244201.75
(+)-trans-allethrin	1.00	1.00
Traumatic Acid	1.00	1.00
Triamcinolone hexacetonide	1.00	4763.50
Triangularine	1.00	2197.75
Triazamate	1.00	8844.25
Triazamate +8.6145	1.00	29324.50
TRIBOA	1.00	1.00
Tributyl phosphate	140483.33	144282.25
Tricaine	40959.33	16686.50
Tricaine +3.332	1.00	1.00
Tricaine +6.3742223	1.00	1.00
Tricaine +7.3739996	1.00	1.00
Tricaine +7.961625	1.00	1.00
Trichostatin A	10014.67	8027.00
Trichostatin A +1.3358667	18771.00	30356.25
Trichostatin A +1.4079999	11568.33	1.00
Trichostatin A +1.651	1.00	1.00
Trichostatin A +1.7003335	3658.67	3731.00
Trichostatin A +2.29025	1.00	4982.50
Trichostatin A +2.4312	2694.67	6119.50
Trichostatin A +6.1394997	1.00	1.00
Trichostatin A +6.204	1.00	1.00
Trichostatin A +6.2479997	3511.00	11399.25
Trichostatin A +6.292	1.00	5445.75
Trichothecin	4637.67	1.00
Trichothecin +2.454	1.00	1.00
Tricin 7-neohesperidoside	1.00	1.00
Tridesacetoxykhivorin	1.00	1.00
Trilauroyl-glycerol	8690.67	12381.00
Trillenogenin	1.00	1.00
Trimedlure	1.00	1.00
Trimethylaminoacetone	10293.33	19904.25
Trimethylolpropane triacrylate	6952.00	7218.50
Trinexapac-ethyl	1.00	1.00
Triphenylphosphine oxide	9195.67	14867.00
Triprolidine	1.00	1.00
Tris(2-methyl-1-aziridinyl)phosphine oxide	1.00	1.00
Tris(2-methyl-1-aziridinyl)phosphine oxide +1.585	5933.67	1.00
Tris(2-methyl-1-aziridinyl)phosphine oxide +6.058	1.00	1.00
Tris(butoxyethyl)phosphate	1.00	3335.00
Troglitazone sulfate	5647.00	1276.75
Troglitazone sulfate +1.0325	1.00	1.00
Trolamine	20628.33	21580.25
Trolamine +6.057	9194.33	1.00
Tromethamine	20433.00	43097.50
Tromethamine +6.3055	1.00	1.00
Tropacocaine	1.00	1.00
Tropine	1.00	2187.75
Tropine +5.867334	7758.67	20138.25
Tropinone	1.00	1.00
Tropinone +1.403	1.00	4658.00
Trp Ile	3689.67	8757.75
Trp Ile Arg	1.00	1.00
Trp Lys Arg	1.00	1.00
Trp Pro	1.00	1.00
Trp Ser	1.00	1.00
Trp Thr Trp	1.00	1.00
Trp Trp	1.00	1.00
Trp Trp Lys	1.00	1.00
Trp Val Pro	1.00	70848.25
Tubulosine	1.00	1.00
Tuliposide A	1.00	6563.75
Tumonoic Acid A	1.00	1.00
Tumonoic Acid D	1.00	1.00
Tumonoic Acid H	1.00	1.00
Tussilagine	1.00	1.00
Tussilagine +6.789	1.00	1.00
Tylosin	1.00	1.00
Tyramine-O-sulfate	1.00	2453.00
Tyr Leu	1.00	1.00
Tyr Leu +6.7387505	1.00	1.00
Tyr Leu +6.7903333	1.00	1.00
Tyr Leu +6.9038334	1.00	1.00
Tyr Leu +7.7433753	5784.67	6535.50
Tyr Leu +8.699	1.00	3875.50
Tyr Leu Val	1.00	1.00
TyrMe-Nap-OH	1.00	2285.75
TyrMe-Nap-OH +1.041	1.00	1.00
Tyr Met Glu	1.00	1.00
Tyr Met Glu +6.5425	1.00	3271.75
Tyr Phe	1.00	1.00
Tyr Thr Ala	1.00	1.00
Tyr Thr Lys	1.00	35955.25
Tyr Tyr	1.00	1.00
Tyr Tyr +3.579	1.00	1.00
Tyr Tyr Lys	1.00	1.00
Tyr Tyr Pro	1.00	1.00
Ubisemiquinone	1.00	3393.00
Undecylprodigiosin	1.00	1.00
Ursiniolide A	1.00	1.00
Ursodeoxycholic acid 3-sulfate	2458.00	10082.00
Ursodeoxycholic acid 3-sulfate +1.1235557	4982.00	5439.50
Val Arg Cys	1.00	1.00
Val Arg Pro	1.00	1376.50
Val Arg Tyr	1.00	1.00
Val Arg Val	1.00	1.00
Val Arg Val +1.394	1.00	2867.75
Val Asp Gly	1.00	1.00
Val Asp Gly +6.9065	1.00	1.00
Val Asp Trp	1.00	1.00
Valdecoxib	1.00	1.00
Valerianine	1.00	1.00
Valeroidine	1.00	1.00
Val Gly Ile	7060.00	1.00
Val Gly Val	1.00	1.00
Val His Lys	1.00	1.00
Val Ile	5390.33	7924.25
Val Ile +7.318	1974.33	1.00
Val Leu	1.00	1.00
Val Leu +6.825	1.00	1.00
Val Leu +6.9236665	3440.00	1.00
Val Lys	231555.33	23740.50
Val Lys +9.32589	8004.00	4007.75
Val Lys +9.469001	1.00	1.00
Val Phe Val	1.00	7748.50
Val Phe Val +2.0945	1.00	6518.50
Valproic acid glucuronide	1.00	1.00
Val Tyr	1.00	1.00
Val Tyr +6.113333	1.00	6526.75
Val Tyr His	13226.67	6083.00
Val Tyr Phe	1.00	1.00
Val Val	6743.67	3061.25
Val Val +3.1266668	1.00	1.00
Val Val +7.144833	5029.67	1.00
Val Val +8.186	1.00	1.00
Veatchine	1.00	1649.75
Verapamil	435274.67	1.00
Victorin C	63296.67	38778.00
Victorin C +1.0163333	1.00	1.00
Villinol	1.00	1.00
?-vinyl acrylic acid	1.00	1.00
Vinyl-L-NIO	1.00	1.00
Vitamin E succinate(tocopherol succinate)	1.00	1786.25
Volicitin	1782.00	1382.75
VPGPR Enterostatin	1.00	21482.50
VPGPR Enterostatin +7.7265	1.00	1.00
VPGPR Enterostatin +7.764	1.00	1.00
VPGPR Enterostatin +8.0585	1.00	1.00
V-PYRRO/NO	8070.67	1.00
V-PYRRO/NO +4.102	1.00	1.00
V-PYRRO/NO +4.3929996	15593.33	1.00
V-PYRRO/NO +6.7351665	4006.67	2370.50
W123	16980.00	36965.25
W123 +1.3951	1.00	10049.50
W123 +4.6785	4314.67	1.00
W123 +7.462	1.00	7371.50
W123 +7.5655003	1.00	2107.50
Westiellamide	1.00	1689.00
Xanthosine	1.00	1424.75
Xestoaminol C	17208.00	23978.25
Xestoaminol C +4.357	6162.33	1.00
Y-27632	1.00	1.00
YM-53601	4837.67	1.00
Zalcitabine	1.00	1.00
Zalcitabine +1.729	1.00	1.00
Zalcitabine +3.995	1.00	1.00
Zaprinast	1.00	1.00
Zaprinast +6.545	1.00	7660.75
Zaprinast +6.875	1.00	1.00
Z-Arg-Arg-NHMec	1.00	1.00
Z-Arg-Arg-NHMec +3.6420002	1.00	6315.50
Z-Gly-Pro-Leu-Gly-Pro	1.00	1.00
Zinnolide	1.00	1.00
Zinnolide +6.583	1.00	1.00
Zizyphine A	1.00	1.00
ZK118182 isopropyl ester	6582.33	1887.25
Zolpidem Metabolite I	1.00	1.00
Zolpidem Metabolite II	38475.33	1.00
Zopiclone	35579.33	11946.00

Factors:

F1	Group:Case-High PA PI-IBS
F2	Group:Case-Low PA PI-IBS