Data for (Study ST002094)

(Analysis AN003422)

Values for each metabolite have been scaled by dividing by the mean across all factors

Run Hierarchial cluster analysis on this study | Run Heatmap cluster analysis on this study

Metabolite	F1	F2
10,15-Octadecadienoic acid, 9,12,13-trihydroxy-	1.0000	1.0000
10-(beta-Dimethylaminopropionyl)phenothiazine	0.9216	1.0588
10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane	0.0011	1.7492
10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane -1.2933571	0.0003	1.7498
10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane -1.3615	1.0000	1.0000
10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane -1.5554999	1.0000	1.0000
10-Desacetyltaxuyunnanin C	1.0000	1.0000
10-Desacetyltaxuyunnanin C -3.255	1.0000	1.0000
10-dodecynoic acid	0.0007	1.7494
10-HODTA methyl ester	0.0008	1.7494
10-Hydroxydihydrosanguinarine	1.0000	1.0000
10-nitro,9Z,12Z-octadecadienoic acid	1.0000	1.0000
(10S)-Juvenile hormone III acid diol	1.0000	1.0000
(10S)-Juvenile hormone III acid diol -1.21525	2.3320	0.0010
(10S)-Juvenile hormone III acid diol -1.3820001	1.0000	1.0000
(10S)-Juvenile hormone III acid diol -1.532	1.0000	1.0000
11,12-dihydroxy stearic acid	0.5053	1.3710
1,1,2-Triphenylpropane	1.1345	0.8991
11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-9,11-seco-5alpha-cholesta-7,24(28)-dien-9-one	0.0011	1.7492
11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-9,11-seco-5alpha-cholesta-7,24(28)-dien-9-one -1.213	1.0000	1.0000
11-acetoxy-3beta,6alpha-dihydroxy-9,11-seco-5alpha-cholest-7-en-9-one.	0.0004	1.7497
11beta,17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-5beta-androstan-3-one	0.0012	1.7491
11-beta-hydroxyandrosterone-3-glucuronide	1.0000	1.0000
11-beta-hydroxyandrosterone-3-glucuronide -2.4794998	2.3331	0.0002
11-beta-hydroxyandrosterone-3-glucuronide -2.8804998	2.3321	0.0009
11beta-Hydroxyprogesterone	0.0012	1.7491
11-Deoxocucurbitacin I	0.0009	1.7494
11?-ethynyl-1?,25-dihydroxyvitamin D3 / 11?-ethynyl-1?,25-dihydroxycholecalciferol	0.0011	1.7492
11-hydroperoxy-12,13-epoxy-9-octadecenoic acid	0.0008	1.7494
11-hydroperoxy-12,13-epoxy-9-octadecenoic acid -1.3483334	1.0000	1.0000
11-lauroleic acid	1.1801	0.8649
11-lauroleic acid -1.174	1.0000	1.0000
11-lauroleic acid -1.35	1.0000	1.0000
11S-hydroxy-hexadecanoic acid	1.4645	0.6516
1,2,3-Tris(chloromethoxy)propane	0.0002	1.7499
1-(2,4-Dichlorophenyl)-2-(1-imidazolyl)ethanol	1.4219	0.6836
1?,25-dihydroxy-11?-(2-hydroxyethyl)vitamin D3 / 1?,25-dihydroxy-11?-(2-hydroxyethyl)cholecalciferol	1.0000	1.0000
1,2-Dihexanoyl-sn-glycerol	0.0000	1.7500
1,2-Dihexanoyl-sn-glycerol -1.6905	0.0006	1.7496
1,2-Dihydroxy-6-methylcyclohexa-3,5-dienecarboxylate	1.0000	1.0000
1,2-Dihydroxynaphthalene-6-sulfonate	1.0000	1.0000
1,2-Epoxy-3,4-butanediol 4-methanesulfonate	0.8964	1.0777
1,2-Epoxy-3,4-butanediol 4-methanesulfonate -1.6905	1.9049	0.3213
1,2?-Epoxydeacetoxydihydrogedunin	1.0000	1.0000
12-Hydroxybenzo[a]pyrene	1.0000	1.0000
12-Hydroxydihydrochelirubine	1.0000	1.0000
12-Hydroxyergometrine	1.0000	1.0000
1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole	2.3323	0.0008
12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid	1.0000	1.0000
12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid -1.0675	0.0002	1.7498
12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid -1.2915001	0.0006	1.7496
12-oxo-14,18-dihydroxy-9Z,13E,15Z-octadecatrienoic acid -3.0349998	2.3330	0.0003
12R,13S-epoxy-9S-hydroxy-10E-octadecenoic acid	1.0000	1.0000
13,14-dihydro-15-keto Prostaglandin J2	0.0009	1.7494
13,14-dihydro-15-keto-tetranor PGF1?	1.0000	1.0000
1,3,5-Trimethoxybenzene	0.0003	1.7498
1,3,5-Trimethoxybenzene -1.856	0.0000	1.7500
1,3,5-Trimethoxybenzene -2.024	1.0000	1.0000
1,3,7-Trimethyluric acid	1.0000	1.0000
1,3-Benzenedisulfonamide	1.2530	0.8103
1,3-Dideacetylkhivorin	1.0000	1.0000
1,3-Dideacetylkhivorin -2.5254998	1.0000	1.0000
1,3-Dideacetylkhivorin -3.255	1.0000	1.0000
1,3-Dimethyluric acid	0.8195	1.1353
1,3-Dimethyluric acid -2.1017199	0.5827	1.3129
1,3-Diphenyltetramethyldisiloxane	1.0000	1.0000
1,3-Diphenyltetramethyldisiloxane -2.121	1.0000	1.0000
1(3)-glyceryl-PGH2	1.0000	1.0000
1(3)-glyceryl-PGH2 -3.342	1.0000	1.0000
13-Hydroxypergolide glucuronide	1.0000	1.0000
13-Hydroxypergolide glucuronide -1.5965	2.3328	0.0004
13(S)-HODE	1.7422	0.4434
13Z-octadecenoic acid	1.4004	0.6997
1,4-Dioxane	0.0001	1.7499
14-hydroperoxy-5Z,8Z,11Z,15E-eicosatetraenoic acid	0.0003	1.7498
1-(4^-Hydroxyphenyl)ethanol	0.7924	1.1557
14-methyl-20,14-retro-retinoic acid	2.3328	0.0004
15-HETE-G	0.0008	1.7494
15-HETE-G -1.35	0.0006	1.7495
15-HETE-G -1.408	0.0011	1.7492
15-Oxo-5?-cholan-24-oic Acid	0.0002	1.7498
15(R)-17-phenyl trinor PGF2? isopropyl ester	1.0000	1.0000
16,16-dimethyl Prostaglandin E2 p-(p-acetamidobenzamido) phenyl ester	1.0000	1.0000
1,6-Dihydro-1-(3-methoxyphenethyl)-6-oxonicotinic acid	0.0009	1.7493
16-Feruloyloxypalmitate	1.0000	1.0000
17beta-Hydroxy-4-mercaptoandrost-4-en-3-one 4-acetate 17-propionate	1.0000	1.0000
17-Epiestriol	2.3329	0.0003
17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone	1.2014	0.8490
17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -1.1104	1.0000	1.0000
17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -2.0990937	1.0376	0.9718
17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -2.4069998	0.5428	1.3429
17-Hydroxy-3-oxo-17alpha-pregna-1,4-diene-21-carboxylic acid, gamma-lactone -2.502	1.0000	1.0000
17-hydroxyandrostane-3-glucuronide	1.0000	1.0000
17-hydroxyandrostane-3-glucuronide -1.257	2.3323	0.0008
17-hydroxyandrostane-3-glucuronide -1.4745	2.3330	0.0003
17-hydroxyandrostane-3-glucuronide -2.0085	2.3331	0.0002
17-hydroxyandrostane-3-glucuronide -2.176	1.0000	1.0000
17-hydroxyandrostane-3-glucuronide -2.2665	2.3325	0.0007
17-hydroxyandrostane-3-glucuronide -2.3730001	2.3329	0.0003
17-hydroxyandrostane-3-glucuronide -2.4485002	2.3333	0.0000
17-phenoxy trinor PGF2? ethyl amide	1.5654	0.5759
17-phenoxy trinor PGF2? ethyl amide -1.3197501	2.3326	0.0005
17-trifluoromethylphenyl trinor PGF2? methyl ester	1.0000	1.0000
18-hydroxy-9R,10S-epoxy-stearic acid	1.1082	0.9188
18-Oxocortisol	0.0014	1.7490
18-oxo-Resolvin E1	1.0000	1.0000
18-oxo-Resolvin E1 -1.349	1.0000	1.0000
19-hydroxy-17-oxoandrost-5-en-3-?-yl sulfate	2.3323	0.0008
19-hydroxy-Resolvin E1	1.4442	0.6668
19-hydroxy-Resolvin E1 -1.456125	0.0002	1.7499
1^-Acetoxyeugenol acetate	0.0003	1.7497
1^-Acetoxyeugenol acetate -1.572	1.0000	1.0000
1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid	1.0000	1.0000
1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-beta-D-Glucopyranuronic acid -2.688	0.0009	1.7493
1-Caffeoyl-beta-D-glucose	1.0000	1.0000
1-Caffeoyl-beta-D-glucose -1.0235	1.0000	1.0000
1-Caffeoyl-beta-D-glucose -1.53	1.0000	1.0000
1D-1-Guanidino-3-amino-1,3-dideoxy-scyllo-inositol 4-phosphate	1.0000	1.0000
1H-Imidazole-4-methanol	2.3324	0.0007
1-Hydroxyhexane-1,2,6-tricarboxylate	1.0000	1.0000
1-Hydroxyhexane-1,2,6-tricarboxylate -6.052	1.0000	1.0000
1-Methylguanine	0.7567	1.1825
1-Methyluric acid	1.0000	1.0000
1-Naphthalenesulfonic acid	2.3326	0.0006
1-Naphthalenesulfonic acid -2.0916667	1.4971	0.6271
1-Nitro-5,6-dihydroxy-dihydronaphthalene	1.6464	0.5152
1-Nitro-5-glutathionyl-6-hydroxy-5,6-dihydronaphthalene	0.0007	1.7495
1-O-[2-(Acetylamino)-2-deoxy-alpha-D-glucopyranosyl]-D-myo-Inositol	2.3324	0.0007
1-Octen-3-ol-3-o-beta-D-xylopyranosyl(1-6)-beta-D-glucopyranoside	0.0007	1.7495
1-Propanamine, N,N-dimethyl-3-(5-oxidodibenzo[b,e]thiepin-11(6H)-ylidene)-, (E)- (9CI)	2.3315	0.0014
(1R,4R)-Dihydrocarvone	1.0000	1.0000
(1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate	1.0000	1.0000
(1R,6S)-6-Amino-5-oxocyclohex-2-ene-1-carboxylate -1.379	1.0000	1.0000
(1S,3R)-3-(2,2-Dichloroethenyl)-2,2-dimethylcyclopropanecarboxylate	1.0000	1.0000
(1S)-Hydroxy-(2S)-N-acetyl-L-cysteinyl-1,2-dihydronaphthalene	2.3326	0.0005
20-hydroxy-PGE2	0.0000	1.7500
20-hydroxy-PGE2 -2.22825	0.0009	1.7493
20-hydroxy-PGE2 -2.5904999	1.0000	1.0000
21-Hydroxydydrogesterone glucoronide	1.0000	1.0000
22,24,25-trihydroxyvitamin D3 / 22,24,25-trihydroxycholecalciferol	1.0000	1.0000
22,24,25-trihydroxyvitamin D3 / 22,24,25-trihydroxycholecalciferol -1.2726	0.0008	1.7494
2,2-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol acetate	1.0000	1.0000
2,2-Dimethyl Succinic acid	0.0005	1.7496
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid	1.0441	0.9669
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -1.45875	2.3330	0.0003
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -1.6732858	1.9667	0.2750
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -1.6935	0.0000	1.7500
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -1.8586798	1.2988	0.7759
(22R)-3?,7?,22-Trihydroxy-5?-cholan-24-oic Acid -2.0126	0.0005	1.7496
2,3^,4,4^,5^-Pentachlorobiphenyl	1.0000	1.0000
2,3,4^-Trihydroxy-4-Methoxybenzophenone	1.0000	1.0000
2^,3^,5^-triacetyl-5-Azacytidine	1.0000	1.0000
2^,3^,5^-triacetyl-5-Azacytidine -2.6095	1.0000	1.0000
2^,3^,5^-triacetyl-5-Azacytidine -3.229	1.0000	1.0000
2^,3^,5^-triacetyl-5-Azacytidine -3.4276667	0.0004	1.7497
2^,3^,5^-triacetyl-5-Azacytidine -3.618333	1.4128	0.6904
2,3,6-Trichlorobiphenyl	1.0000	1.0000
2?,3?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid	1.0000	1.0000
2?,3?,7?,12?-Tetrahydroxy-5?-cholan-24-oic Acid -1.29	1.0000	1.0000
2,3-di-0-hexanoyl-alpha-glucopyranose	1.0000	1.0000
2,3-Diacetoxy-7,8-Epoxy-24,29-Dinor-1,3,5-Friedelatriene-20-Carboxylic Acid	1.0000	1.0000
2,3-Dichloro-4-(a-hydroxy-2-thenyl)phenoxyacetic acid	1.0000	1.0000
2,3-Dihydroxy-6,7-Dichloroquinoxaline	0.0007	1.7495
2,3-Dihydroxy-6,7-Dichloroquinoxaline -13.421	1.0000	1.0000
2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid	1.0000	1.0000
2?,3?-Dihydroxy-6-oxo-5?-chol-7-en-24-oic Acid -1.3356667	1.0000	1.0000
2,3-Dinor-6-keto-prostaglandin F1 a	2.3327	0.0005
2,3-dinor Thromboxane B1	0.0000	1.7500
2,3-dinor Thromboxane B1 -1.235	0.0002	1.7499
2,3-dinor Thromboxane B1 -1.4879999	1.0000	1.0000
2,3-Dinor-TXB2	0.0008	1.7494
2,3-Dinor-TXB2 -1.5350001	0.0008	1.7494
23-nor-22-oxo-chol-5-en-3beta-ol	2.3319	0.0011
(23S)-23,25-dihdroxy-24-oxovitamine D3 23-(beta-glucuronide)	1.0000	1.0000
(23S,25R)-23,25,26-trihydroxyvitamin D3 / (23S,25R)-23,25,26-trihydroxycholecalciferol	0.0003	1.7497
24,24-difluoro-1?,25-dihydroxyvitamin D3 / 24,24-difluoro-1?,25-dihydroxycholecalciferol	0.0006	1.7496
24,24-difluoro-1?,25-dihydroxyvitamin D3 / 24,24-difluoro-1?,25-dihydroxycholecalciferol -1.181	1.0000	1.0000
24,24-Difluoro-25-hydroxy-26,27-dimethylvitamin D3	1.0000	1.0000
24,24-difluoro-25-hydroxyvitamin D3 / 24,24-difluoro-25-hydroxycholecalciferol	1.0000	1.0000
2,4,2^,4^-Tetrahydroxychalcone	0.0003	1.7498
2-(4-amino-5-chloro-2-methoxybenzamido)acetic acid	0.0008	1.7494
2-(4-Chlorophenyl)-3-phenyl-3-(2-pyridinyl)acrylonitrile	1.0000	1.0000
2,4-Diamino-6,7-dimethoxyquinazoline	1.0000	1.0000
2,4-Diamino-6-hydroxylaminotoluene	0.0005	1.7496
2,4-Dichloro-3-oxoadipate	2.3332	0.0001
2,4-Dichloro-3-oxoadipate -7.2812004	1.0000	1.0000
2^,4^-Dihydroxy-3^,6^^,6^^-trimethylpyrano[2^^,3^^:6^,5^]chalcone	1.0072	0.9946
2^,4^-Dihydroxy-6^-methoxy-3^,5^-dimethylchalcone	0.0002	1.7498
2,4-Dinitrophenylhydrazine	1.0000	1.0000
2,4-DP	0.2513	1.5615
2,4-DP -2.835	1.0000	1.0000
2,4-DP -2.916167	0.6359	1.2731
24-Nor-5beta-chol-22-ene-3alpha,6alpha-diol	1.0000	1.0000
24-Nor-5beta-cholane-3alpha,7alpha,12alpha,22,23-pentol	1.1360	0.8980
24S-methylcholest-22E-en-3beta,4beta,5alpha,6alpha,8beta,14alpha,15alpha,25,28-nonol	1.0000	1.0000
2^,5^-Dichloro-2-biphenylol	1.9055	0.3209
2^,5^-Dichloro-2-biphenylol -0.928	0.0005	1.7497
2^,5^-Dichloro-2-biphenylol -0.9906	0.0013	1.7490
2^,5^-Dichloro-2-biphenylol -1.1074167	0.0002	1.7499
2^,5^-Dichloro-2-biphenylol -2.2870002	1.1897	0.8577
2^,5^-Dichloro-2-biphenylol -2.301	1.0000	1.0000
(25R)-1beta,3alpha,7alpha-trihydroxy-5beta-cholestan-27-oyl taurine	2.3331	0.0002
(25S)-3-oxo-12beta-acetoxy-cholest-1,4-dien-26-oic acid	0.0008	1.7494
2,6-Dichloro-para-phenylenediamine	0.9570	1.0322
26-Hydroxybrassinolide	0.3884	1.4587
26-Hydroxybrassinolide -1.3260001	0.0004	1.7497
26-Hydroxybrassinolide -1.347	0.0006	1.7496
26-Hydroxybrassinolide -1.552	1.0000	1.0000
26-hydroxycholesterol 3-sulfate	0.5462	1.3404
2-(Acetamidomethylene)succinate	1.0000	1.0000
2-Amino-1,2-bis(p-chlorophenyl)ethanol	0.1444	1.6417
2-Amino-1,2-bis(p-chlorophenyl)ethanol -0.976	0.0007	1.7495
2-Amino-1,2-bis(p-chlorophenyl)ethanol -1.971	1.0000	1.0000
2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine	0.0003	1.7497
2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine -1.727	1.0000	1.0000
2-Amino-2-deoxyisochorismate	0.8627	1.1030
2-Amino-2-deoxyisochorismate -1.108	1.0000	1.0000
2-Amino-2-deoxyisochorismate -5.6849995	0.0009	1.7493
2-Amino-2-deoxyisochorismate -6.237	1.0000	1.0000
2-Amino-3,7-dideoxy-D-threo-hept-6-ulosonic acid	1.0000	1.0000
2-amino-4^-hydroxy-Propiophenone	1.6536	0.5098
2-amino-4^-hydroxy-Propiophenone -1.113	1.0000	1.0000
2-Amino-7,8-dihydro-4-hydroxy-6-(diphosphooxymethyl)pteridine	0.0005	1.7496
2-Amino-7,8-dihydro-4-hydroxy-6-(diphosphooxymethyl)pteridine -1.8535	0.0005	1.7496
2-Aminoacridone	1.0000	1.0000
2-Benzothiazolesulfonamide	1.0000	1.0000
2-(beta-D-Glucosyl)-sn-glycerol	1.0000	1.0000
2-(beta-D-Glucosyl)-sn-glycerol -3.586	1.0000	1.0000
2-bromopalmitaldehyde	1.0000	1.0000
2-Chloro-1,1,2-trifluoroethyl ethyl ether	0.0006	1.7495
2-Chloro-1,4-naphthoquinone	1.0000	1.0000
2-Chloro-1,4-naphthoquinone -1.19	1.0000	1.0000
2-Chloro-1,4-naphthoquinone -1.1949999	0.0009	1.7493
2-Chloro-3-oxoadipate	2.3324	0.0007
2-C-Methyl-D-erythritol 4-phosphate	0.4357	1.4232
2-C-Methyl-D-erythritol 4-phosphate -2.7582858	0.5353	1.3485
2-C-Methyl-D-erythritol 4-phosphate -2.8216667	1.0000	1.0000
2-C-Methyl-D-erythritol 4-phosphate -2.861	1.0000	1.0000
2-Dehydro-3-deoxy-L-rhamnonate	0.0009	1.7494
2-Deoxy-2-dimethylamino-alpha-D-Glucose	1.0000	1.0000
2^-Deoxy-5-hydroxymethylcytidine-5^-diphosphate	1.0000	1.0000
2^-Deoxymugineic acid	2.3331	0.0002
2^-Deoxymugineic acid -6.138	2.3328	0.0004
2^-Deoxyuridine	1.2481	0.8140
2^-Deoxyuridine -2.391375	2.3333	0.0000
2E,4E,8E,10E-Dodecatetraenedioic acid	0.0007	1.7495
2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy-	1.0000	1.0000
2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- -2.161	1.0000	1.0000
2H-1-Benzopyran-2-one, 6-(1,2-dihydroxyethyl)-7-hydroxy-8-methoxy- glucuronide	1.0000	1.0000
2^-Hydroxy-2,4^,6^-trimethoxychalcone	0.0001	1.7499
2-Hydroxy-2-hydropyrone-4,6-dicarboxylate	2.3317	0.0012
2^-Hydroxy-3,7,8,4^,5^-pentamethoxyflavone	0.0001	1.7499
2^-Hydroxy-3,7,8,4^,5^-pentamethoxyflavone -2.381	1.0000	1.0000
2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate	1.0000	1.0000
2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -1.54	1.0000	1.0000
2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -4.201	1.0000	1.0000
2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -4.2415	1.0000	1.0000
2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -4.335	1.0000	1.0000
2-Hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoate -4.3815002	1.0000	1.0000
2-Hydroxy-3-keto-5-methylthiopentenyl-1-phosphate	1.0000	1.0000
2-hydroxy-4- (methylthio) butyric acid	1.0000	1.0000
2-hydroxy-4- (methylthio) butyric acid -2.397	1.0000	1.0000
2^-Hydroxydaidzein	0.0012	1.7491
2-hydroxy-decanedioic acid	1.0000	1.0000
2-Hydroxyisophthalic acid	1.0000	1.0000
2-(Hydroxymethyl)-3-(acetamidomethylene)succinate	1.0000	1.0000
2-Hydroxymethylclavam	0.0004	1.7497
2-Indanone oxime	0.6913	1.2315
2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane	0.9761	1.0179
2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane -5.904	1.0000	1.0000
2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane -5.9576664	0.6527	1.2605
2-(m-Chlorophenyl)-2-(p-chlorophenyl)-1,1-dichloroethane -6.016	1.0000	1.0000
2-Methoxyestradiol-17? 3-sulfate	1.0000	1.0000
2-methyl-dodecanedioic acid	1.0000	1.0000
2-methyl-dodecanedioic acid -1.712	1.0000	1.0000
2-methylene-4-oxo-pentanedioic acid	1.0000	1.0000
2-methylene-4-oxo-pentanedioic acid -2.064	1.0000	1.0000
2-methylene-4-oxo-pentanedioic acid -2.3125	1.0000	1.0000
2-methyl-tridecanedioic acid	0.0011	1.7492
2-methyl-undecanoic acid	1.0000	1.0000
2-Naphthalenesulfonic acid	0.0011	1.7492
2-Naphthalenesulfonic acid -1.341	1.0000	1.0000
2-(N-morpholino)ethanesulfonic acid	1.8028	0.3979
2-(N-morpholino)ethanesulfonic acid -3.325	1.0000	1.0000
2-O-a-L-Fucopyranosyl-galactose	1.0000	1.0000
2-O-a-L-Fucopyranosyl-galactose -6.0594997	1.0000	1.0000
2-O-Caffeoylglucarate	1.0000	1.0000
2-Oxo-4-hydroxy-5-aminovalerate	1.0000	1.0000
2-Oxo-4-methylthiobutanoic acid	1.0000	1.0000
2-oxo-dodecanoic acid	1.0000	1.0000
2-oxo-octadecanoic acid	1.3023	0.7733
2-Oxopropyl-CoM	2.3331	0.0002
2-(p-Methoxyphenyl)-3-(m-chlorophenyl)acrylonitrile	1.0000	1.0000
2-Propylmalate	2.3321	0.0009
2-Pyridyl hydroxymethane sulfonic acid	1.5736	0.5698
2-Pyridyl hydroxymethane sulfonic acid -1.5127691	1.1776	0.8668
(2S)-2-Phospholactate	2.3329	0.0003
(2S)-4^-Hydroxy-5,7,3^-trimethoxyflavan	0.2203	1.5848
(2S,5S)-trans-Carboxymethylproline	0.0003	1.7498
(2^S)-Deoxymyxol 2^-(2,4-di-O-methyl-?-L-fucoside)	0.0010	1.7492
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid	0.5022	1.3733
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -1.2371602	0.7527	1.1855
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -1.3310001	1.0000	1.0000
3?,12?-Dihydroxy-5?-chol-6-en-24-oic Acid -1.362	1.0000	1.0000
3?,12?-Dihydroxy-5?-cholan-24-oic Acid	1.3040	0.7720
3?,12?-Dihydroxy-5?-cholan-24-oic Acid -1.3375001	1.3661	0.7254
3?,12?-Dihydroxy-5?-cholan-24-oic Acid -1.438	1.0000	1.0000
3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid	0.0004	1.7497
3?,12?-Dihydroxy-7-oxo-5?-cholestan-26-oic acid -1.2685001	1.0000	1.0000
3-(1-Carboxyvinyloxy)anthranilate	0.0007	1.7495
3-(1-Carboxyvinyloxy)anthranilate -2.329	0.0008	1.7494
3-(3,4-Dihydroxyphenyl)lactate	0.0004	1.7497
3-(3,4-Dihydroxyphenyl)pyruvate	1.0000	1.0000
3,3^-Dimethoxybenzidine	0.4874	1.3844
3,3^-Dimethylbenzidine	0.5869	1.3098
3,3-Dimethyl-butanoic acid	1.0000	1.0000
3,4,2^,4^,alpha-Pentahydroxychalcone	1.0000	1.0000
34:5(19Z,22Z,25Z,28Z,31Z)	1.5668	0.5749
3,4^,5-Trihydroxystilbene	0.0003	1.7498
3,4^,5-Trihydroxystilbene -1.107	1.0000	1.0000
34:6(16Z,19Z,22Z,25Z,28Z,31Z)	0.7405	1.1946
3^,4^-dihydroxyflurbiprofen	1.5799	0.5651
3,4-Dimethylbenzoic acid	1.0000	1.0000
3,5,7,8-Tetramethoxyflavone	1.0000	1.0000
3,5-di-O-(beta-Glucopyranosyl) pelargonidin 6^^-O-4, 6^^^-O-1-cyclic malate	0.0003	1.7497
3?,5?-Tetrahydronorethindrone glucuronide	1.0000	1.0000
3,6-Dideoxy-L-galactose	2.3321	0.0009
3,6-dioxo-decanoic acid	1.1424	0.8932
3,6-dioxo-decanoic acid -2.341	1.0000	1.0000
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid	2.3327	0.0005
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -1.2321428	1.5517	0.5863
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -1.2574999	0.0013	1.7490
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -1.4435909	1.6820	0.4885
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -1.4796999	1.3570	0.7322
3?,7?,12?-Trihydroxy-5?-chol-22-en-24-oic acid -1.856	1.0000	1.0000
3?,7?,12?-Trihydroxy-6-oxo-5?-cholan-24-oic Acid	0.0013	1.7490
3?,7?,12?-Trihydroxy-6-oxo-5?-cholan-24-oic Acid -1.381	1.0000	1.0000
3,7,12-Trioxo-5?-chol-1-en-24-oic Acid	2.3327	0.0005
3,7,12-Trioxochola-1,4-dien-24-oic Acid	0.9569	1.0324
3,7-Dimethyl-2E,6-octadienyl acetate	0.7073	1.2195
3,7-Dimethyl-2E,6-octadienyl acetate -0.9015	1.0000	1.0000
3,7-Dimethyl-2E,6-octadienyl acetate -1.381	1.0000	1.0000
3,7-Dimethyl-2E,6-octadienyl acetate -1.434	1.0000	1.0000
3,7-Dimethyl-2E,6-octadienyl acetate -1.689	1.0000	1.0000
3?,9?,11?-Trihydroxy-5?-cholan-24-oic Acid	1.0000	1.0000
3?,9?,11?-Trihydroxy-5?-cholan-24-oic Acid -1.845	1.0000	1.0000
3a,7b,12a-Trihydroxyoxocholanyl-Glycine	1.0000	1.0000
3?-Acetoxydeoxodihydrogedunin	1.0000	1.0000
3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate	1.0000	1.0000
3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate -1.443	1.0000	1.0000
3alpha,12alpha-Dihydroxy-5beta-pregnan-20-one diacetate -1.495	0.0011	1.7492
3-alpha,20-alpha-dihydroxy-5-beta-pregnane 3-glucuronide	1.0000	1.0000
3alpha,6alpha,12alpha-Trihydroxy-7-oxo-5beta-cholan-24-oic Acid	2.3331	0.0002
3alpha,7alpha,12alpha,16alpha-Tetrahydroxy-5beta-cholestan-26-oic acid	0.5496	1.3378
3alpha,7alpha,12alpha,16alpha-Tetrahydroxy-5beta-cholestan-26-oic acid -1.4137143	0.0004	1.7497
3alpha,7alpha,12alpha,16alpha-Tetrahydroxy-5beta-cholestan-26-oic acid -2.391167	1.5915	0.5564
3alpha,7alpha,12alpha-trihydroxy-27a,27b-dihomo-5beta-cholestane-26,27b-dioic acid	1.0000	1.0000
3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide	2.3324	0.0007
3alpha-hydroxy-5alpha-androstane-17-one 3-D-glucuronide -2.2	1.0000	1.0000
3-Amino-4,7-dihydroxy-8-chlorocoumarin	1.0000	1.0000
3-Amino-4-hydroxybenzoic acid	1.0000	1.0000
3-Amino-4-hydroxybenzoic acid -0.9185	1.0000	1.0000
3b,16a-Dihydroxyandrostenone sulfate	1.3901	0.7074
3b,16a-Dihydroxyandrostenone sulfate -0.891	1.0000	1.0000
3b,16a-Dihydroxyandrostenone sulfate -1.0186667	1.0000	1.0000
3b,16a-Dihydroxyandrostenone sulfate -1.0795	1.0000	1.0000
3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol	2.3327	0.0005
3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol -1.241	1.0000	1.0000
3beta-(3-methyl-butanoyloxy)-villanovane-13alpha,17-diol -1.4345	1.0000	1.0000
3-carboxy-4-methyl-5-propyl-2-furanpropanoic acid	1.0000	1.0000
3-Carboxy-7-chloro-1,2,4-benzothiadiazine-1,1-dioxide	2.3331	0.0002
3-Carboxy-7-chloro-1,2,4-benzothiadiazine-1,1-dioxide -3.3356667	1.0000	1.0000
3-Deoxy-D-manno-octulosonate 8-phosphate	1.0000	1.0000
3-Deoxyguanosine	2.3324	0.0007
3-Furoic acid	0.4332	1.4251
3-heptenal	1.0000	1.0000
3-hexenal	1.0000	1.0000
3-(Hydrohydroxyphosphoryl)pyruvate	1.0000	1.0000
3?-Hydroxy-12-oxo-5?-chol-8-en-24-oic Acid	0.3719	1.4711
3-?-hydroxyandrost-5-en-17-one sulfate	0.0001	1.7499
3-Hydroxybenzyl alcohol	2.3327	0.0005
3-Hydroxybenzyl alcohol -1.3658749	0.0001	1.7499
3-hydroxy-dodecanedioic acid	0.0002	1.7499
3-hydroxy-dodecanedioic acid -1.114	0.0013	1.7490
3-Hydroxyquinaldic acid	1.6742	0.4943
3-hydroxy-suberic acid	0.0006	1.7496
3-hydroxy-suberic acid -2.281	1.0000	1.0000
3-hydroxy-tetradecanedioic acid	1.0000	1.0000
3-iodo-hexadecanoic acid	0.0006	1.7496
3-Isopropyl-3-butenoic acid	0.0002	1.7499
3-Isopropyl-3-butenoic acid -2.681	1.0000	1.0000
3-Isopropylcatechol	0.0008	1.7494
3-Isopropylcatechol -1.317	1.0000	1.0000
3-Isopropylcatechol -1.632	0.0001	1.7499
3-Keto-scyllo-inosamine	1.0000	1.0000
3-Mercapto-2-mercaptomethylpropanoate	1.0000	1.0000
3-Methoxyestra-1,3,5(10)-triene-16,17-dione 16-oxime	0.0005	1.7496
3-methoxy Limaprost	2.3323	0.0008
3-methyl-2,5-dioxo-3-Pyrrolidineacetic acid	0.0013	1.7490
3-methyl-adipic acid	1.4973	0.6270
3-methyl-adipic acid -1.3815	1.0000	1.0000
3-methyl-adipic acid -1.4302106	0.1107	1.6670
3-methyl-adipic acid -1.839	0.0003	1.7498
3-methyl-adipic acid -1.9452858	1.0973	0.9270
3-methyl-adipic acid -5.694	1.0000	1.0000
3-Methylfluoranthene	0.0014	1.7490
3-methyl-tetradecanedioic acid	0.0006	1.7496
3-methyl-tetradecanedioic acid -1.4	1.0000	1.0000
3-Methyluridine	1.0000	1.0000
3-oxoglycyrrhetinic acid	0.0003	1.7498
3-oxo-nonanoic acid	0.0011	1.7491
3^-Oxopentobarbitone	1.0000	1.0000
(3R)-3-isopropenyl-6-oxoheptanoic acid	0.0000	1.7500
(3R)-3-isopropenyl-6-oxoheptanoic acid -1.2273333	0.0013	1.7490
(3R)-3-isopropenyl-6-oxoheptanoic acid -1.39	1.0000	1.0000
(3R)-3-isopropenyl-6-oxoheptanoic acid -1.867	1.0000	1.0000
3R-hydroxy-tridecanoic acid	1.0000	1.0000
3-Sulfino-L-alanine	0.0008	1.7494
3-Sulfopyruvic acid	1.0000	1.0000
4,12-dihydroxy-hexadecanoic acid	0.0004	1.7497
4-(1-piperazinyl)-1H-Indole	1.0000	1.0000
4-(2,3-dichlorophenyl)-5,7-dihydro-2-methyl-5-oxo-Furo[3,4-b]pyridine-3-carboxylic acid	0.8544	1.1092
4-(2-Aminophenyl)-2,4-dioxobutanoic acid	1.0000	1.0000
4-(2-hydroxypropoxy)-3,5-dimethyl-Phenol	1.0000	1.0000
4-(2-hydroxypropoxy)-3,5-dimethyl-Phenol -2.138	0.0009	1.7493
4,4^-Biphenyldithiol	0.0007	1.7495
4,4^-Dichlorobenzophenone	0.0006	1.7495
4,4-Difluoro-17beta-hydroxy-17alpha-methyl-androst-5-en-3-one	1.0000	1.0000
4,4^-Thiodianiline	0.0012	1.7491
4,5,6,7-Tetrahydroisoxazolo(5,4-c)pyridin-3-ol	0.0002	1.7498
4-[[5-(acetylamino)-1-(hydroxymethyl)-1H-indol-3-yl]methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-B	1.1506	0.8871
4-[[5-(acetylamino)-1-(hydroxymethyl)-1H-indol-3-yl]methyl]-3-methoxy-N-[(2-methylphenyl)sulfonyl]-B -1.141	1.0000	1.0000
4,5-didemethylsimmondsin	1.0000	1.0000
4,5^-Dimethylangelicin	1.0000	1.0000
4,5-seco-Dopa	0.5517	1.3363
4,7,10,13,16-Docosapentaynoic acid	1.0000	1.0000
4,7-dioxo-octanoic acid	1.0000	1.0000
4-Acetamido-2-amino-6-nitrotoluene	1.0000	1.0000
4-Amino-4-deoxychorismic acid	1.0000	1.0000
4-Amino-7-chloroquinoline	1.3944	0.7042
4-Aminobenzenesulfonate	1.1989	0.8509
4-Aminocatechol	1.2496	0.8128
4-Bromophenylthiourea	1.0000	1.0000
4-Chloro-17alpha-methyl-17beta-hydroxy-4-androsten-3-one	0.0008	1.7494
4-Chlorobiphenyl	1.0000	1.0000
4-Chlorobiphenyl -1.1905	2.3320	0.0010
4-Chlorochalcone	1.3103	0.7673
4-Dedimethylamino-4-oxo-anhydrotetracycline	2.3317	0.0012
4-ethyl-hexanoic acid	0.0003	1.7498
4-Formylsalicylic acid	1.9975	0.2519
4-Heptyloxyphenol	1.0000	1.0000
4-Hydroxy-2-quinolone	1.1761	0.8679
4-Hydroxy-2-quinolone -1.1643333	1.0000	1.0000
4-Hydroxy-2-quinolone -1.20325	0.0003	1.7498
4-Hydroxy-2-quinolone -1.4356667	1.0000	1.0000
4-Hydroxy-2-quinolone -1.712	2.3318	0.0011
4-Hydroxy-2-quinolone -1.879154	0.9925	1.0056
4-Hydroxy-2-quinolone -1.972	1.0000	1.0000
4-Hydroxy-2-quinolone -2.0	1.0000	1.0000
4-Hydroxy-2-quinolone -2.345	1.0000	1.0000
4-Hydroxy-2-quinolone -2.4002001	2.3326	0.0005
4^-Hydroxy-5,7-dimethoxy-8-methylflavan	1.0000	1.0000
4^-Hydroxy-5,7-dimethoxyflavanone 4^-[2-(5-Cinnamoyl)-beta-D-apiofuranosyl]glucoside	0.0014	1.7490
4-Hydroxyethinylestradiol	1.0238	0.9821
4-Hydroxyethinylestradiol -1.1120001	1.0000	1.0000
4-Hydroxyethinylestradiol -2.099	1.0393	0.9705
4-Hydroxyethinylestradiol -2.409308	0.7265	1.2051
4-Hydroxyfurano[2^^,3^^:6,7]aurone	0.0002	1.7499
4-Hydroxyfurano[2^^,3^^:6,7]aurone -2.9708	1.0000	1.0000
4-Hydroxyfurano[2^^,3^^:6,7]aurone -3.3066	0.0003	1.7498
4-Hydroxypenbutolol glucuronide	2.3327	0.0005
4^-Hydroxypenbutolol glucuronide	1.0000	1.0000
4^-Hydroxypenbutolol glucuronide -2.5305	1.0000	1.0000
4^-Hydroxypenbutolol glucuronide -3.255	1.0000	1.0000
4^-Hydroxypenbutolol glucuronide -3.354	1.0000	1.0000
4-Hydroxyphenyllactic acid	2.3325	0.0006
4-Hydroxyphenyllactic acid -1.3204999	2.3325	0.0006
4-Hydroxyphenyllactic acid -1.547	1.0000	1.0000
4-keto palmitic acid	1.0000	1.0000
4-Ketoretinoic acid glucuronide	1.0000	1.0000
4-Methyl-3-oxoadipate	0.0004	1.7497
4-Methylbenzyl alcohol	1.0000	1.0000
4-Methylhistamine	0.7451	1.1912
4-Methylthiobutyl-desulfoglucosinolate	2.3328	0.0004
4-Methylthiobutylthiohydroximate	1.0000	1.0000
4-Methylthiobutylthiohydroximate -1.182	2.3316	0.0013
4-Methylumbelliferyl ?-D-glucuronide	1.0000	1.0000
4-Methylumbelliferyl sulfate	1.5235	0.6074
4-octenal	1.0000	1.0000
4-Oxo-1-(3-pyridyl)-1-butanone	1.2090	0.8433
4-Oxo-1-(3-pyridyl)-1-butanone -1.246	1.0000	1.0000
4-Oxo-1-(3-pyridyl)-1-butanone -1.8735	1.0000	1.0000
4-Oxo-1-(3-pyridyl)-1-butanone -2.4285	1.0000	1.0000
4-oxo capric acid	1.0000	1.0000
4-Oxovalproic acid	1.0000	1.0000
4-Pentenoic acid, 3-oxo-	1.0000	1.0000
4-Pentenoic acid, 3-oxo- -2.8733332	1.0000	1.0000
4-Pentenoic acid, 3-oxo- -2.92	1.0000	1.0000
4-Pentenoic acid, 3-oxo- -5.7076664	1.0000	1.0000
4-Pentenoic acid, 3-oxo- -6.056	0.0007	1.7495
4-Phospho-N-pantothenoylcysteine	1.0000	1.0000
4-Phosphopantothenoylcysteine	0.9824	1.0132
4-Phosphopantothenoylcysteine -1.1252	0.9823	1.0133
4-Phosphopantothenoylcysteine -1.1638001	1.2105	0.8421
4-Propylphenol	1.0000	1.0000
4-Pyridoxic acid	1.0000	1.0000
4-Pyridylthioamide	1.0000	1.0000
(4S)-4,5-Dihydroxypentan-2,3-dione	0.7576	1.1818
(4S)-4,5-Dihydroxypentan-2,3-dione -6.062	1.0000	1.0000
(4S,5S)-4,5-Dihydroxy-2,6-dioxohexanoate	0.4374	1.4219
4-Sulfobenzaldehyde	1.2812	0.7891
4-Sulfobenzaldehyde -0.99399996	0.0001	1.7499
4-Sulfobenzoate	1.0000	1.0000
4-Sulfobenzoate -0.913	1.0000	1.0000
4-Sulfobenzoate -1.839	1.0000	1.0000
4-Sulfobenzyl alcohol	0.4976	1.3768
4-Sulfobenzyl alcohol -2.237	2.3316	0.0013
4-Sulfobenzyl alcohol -2.2875884	0.8716	1.0963
4-Sulfolactone	2.3330	0.0003
4-Sulfolactone -2.21	1.0000	1.0000
4-Sulfolactone -2.2556365	2.3326	0.0005
4-Sulfolactone -2.3354669	1.0202	0.9848
5,2^-Dihydroxy-6,7,8,6^-tetramethoxyflavanone	0.0011	1.7492
5-(3-Buten-1-ynyl)-2,2^-bithiophene	1.0324	0.9757
5-(3-Buten-1-ynyl)-2,2^-bithiophene -2.2383335	1.3464	0.7402
5-(3-Buten-1-ynyl)-2,2^-bithiophene -2.3270001	1.0000	1.0000
5,3^-Dihydroxy-2^-methoxy-6,7-methylenedioxyisoflavone	2.3331	0.0002
5,3^-Dihydroxy-4^,5^-dimethoxy-6,7-methylenedioxyisoflavone	1.0000	1.0000
5,4^-Dihydroxy-7^-methoxy-8-methylflavan	0.0002	1.7498
5,4^-Dihydroxy-7^-methoxy-8-methylflavan -1.502	1.0000	1.0000
5,4^-Dihydroxy-7^-methoxy-8-methylflavan -1.5465555	0.5167	1.3624
5,4^-Dihydroxy-7^-methoxy-8-methylflavan -1.608	1.0000	1.0000
5-(4-Hydroxybut-1-ynyl)-2,2^-bithiophene	0.5178	1.3616
5-(4-Hydroxybut-1-ynyl)-2,2^-bithiophene -2.138	1.0000	1.0000
5-(4-Hydroxybut-1-ynyl)-2,2^-bithiophene -2.2315001	0.0004	1.7497
5,6-Dihydroxy-7,8,4^-trimethoxyflavone	1.0000	1.0000
5,7,2^,3^,4^-Pentamethoxyflavanone	0.0011	1.7492
5,7,2^,5^-Tetramethoxyflavanone	2.3329	0.0003
5,7,2^,5^-Tetramethoxyflavanone -2.404	1.0000	1.0000
5,7,3^,4^,5^-Pentahydroxyflavanone	1.0000	1.0000
5,7,3^-Trihydroxy-6,4^,5^-trimethoxyflavanone	1.0803	0.9398
5,8-Dihydroxy-3,7,2^,3^,4^-pentamethoxyflavone	0.0011	1.7492
5-Acetylamino-6-formylamino-3-methyluracil	0.7330	1.2002
5-Acetylamino-6-formylamino-3-methyluracil -1.197	1.0000	1.0000
5a-Dihydrotestosterone sulfate	1.4211	0.6842
5a-Dihydrotestosterone sulfate -0.98	1.0000	1.0000
5a-Dihydrotestosterone sulfate -0.98774993	0.0003	1.7498
5a-Dihydrotestosterone sulfate -1.031	1.0000	1.0000
5-aminosalicyluric acid	1.0000	1.0000
5-aminosalicyluric acid -0.7385	0.0011	1.7492
5-Azacytidine 5^-diphosphate	1.0000	1.0000
5-azauridine	1.0000	1.0000
5b-Pregnanediol	1.0000	1.0000
5?-Cholanic acid-3?, 12?-diol N-(2-sulphoethyl)-amide	1.0000	1.0000
5?-Cholestane-3?,6?,7?,25,26-pentol	0.0011	1.7492
5?-Cholestane-3?,7?,12?,24,26,27-hexol	2.3319	0.0011
5-Cholestene-3?,7?,12?,25,26-pentol	1.5278	0.6042
5-Cholestene-3?,7?,12?,25,26-pentol -1.4466667	1.0000	1.0000
5?-Cyprinolsulfate	1.1354	0.8984
5?-Cyprinolsulfate -5.9649453	0.6511	1.2617
5-Fluoromuconolactone	1.8845	0.3367
5-Fluoromuconolactone -2.017	1.0000	1.0000
5-Fluoromuconolactone -2.144	1.0000	1.0000
5H-Benzo[5,6]cyclohepta[1,2-b]pyridin-6-ol, 8-chloro-6,11-dihydro-11-(4-piperidinylidene)-	1.0000	1.0000
5-Heptynoic acid, 7-hydroxy-; 7-Hydroxy-5-heptynoic acid	0.0005	1.7496
5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid	1.0000	1.0000
5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-heptenoic acid -2.093	1.0000	1.0000
5-Hydroxy-3,7,8-trimethoxy-3^,4^-methylenedioxyflavone	0.0009	1.7493
5-Hydroxy-3,7-dimethoxy-3^,4^-methylenedioxyflavone	1.1352	0.8986
5-Hydroxy-7,8-dimethoxyflavanone 5-rhamnoside	0.0006	1.7495
5-Hydroxycisapride	1.0000	1.0000
5-Hydroxyconiferaldehyde	1.0000	1.0000
5-Hydroxyectoine	0.0002	1.7499
5-Hydroxyferulate	1.0000	1.0000
5-Hydroxyindol-2-carboxylic acid	2.3323	0.0008
5-Hydroxyindol-2-carboxylic acid -2.229	1.0000	1.0000
5-Hydroxyisourate	0.0007	1.7495
5-Methyl-2-furaldehyde	1.0000	1.0000
5-Methyl-2-furaldehyde -1.1259999	1.6878	0.4842
5-O-Feruloylquinic acid	0.2101	1.5924
5-O-Feruloylquinic acid -2.609	1.0000	1.0000
5-O-Feruloylquinic acid -2.848	2.3320	0.0010
5-O-Feruloylquinic acid -2.915091	0.3516	1.4863
5-O-Methylvisamminol	0.0003	1.7498
5-Oxoavermectin ^^1b^^ aglycone	0.5416	1.3438
5^^-Phosphoribostamycin	1.0000	1.0000
5^^-Phosphoribostamycin -2.5314999	1.0000	1.0000
5-Phosphoribosyl-4-(N-succinocarboxamide)-5-aminoimidazole	1.0000	1.0000
5-Phosphoribosylamine	1.0000	1.0000
5(S),12(R)-DiHETE	2.3325	0.0006
5-Sulfosalicylic acid	1.0000	1.0000
(+/-)-5-[(tert-Butylamino)-2^-hydroxypropoxy]-1,2,3,4-tetrahydro-1-naphthol	0.0009	1.7494
5-Trifluoromethyl-2,4-disulfamoylaniline	0.0013	1.7490
6-(2-Chloroallylthio)purine	1.4715	0.6464
6-(2-Chloroallylthio)purine -1.193	2.3323	0.0008
6-(2-Chloroallylthio)purine -5.412	2.3332	0.0001
6,8a-Seco-6,8a-deoxy-5-oxoavermectin ^^1b^^ aglycone	1.0000	1.0000
6,8a-Seco-6,8a-deoxy-5-oxoavermectin ^^2b^^ aglycone	0.0005	1.7496
6,8-Dihydroxypurine	0.5881	1.3089
6,8-Dihydroxypurine -2.1185	1.0000	1.0000
6,8-Dihydroxypurine -2.338	1.0000	1.0000
6,8-Dihydroxypurine -2.4969285	0.9045	1.0716
6-(Allylthio)purine	1.0000	1.0000
6-(alpha-D-Glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate	1.0000	1.0000
6alpha-Fluoro-17-hydroxycorticosterone 21-acetate	0.0008	1.7494
6alpha-Fluoro-17-hydroxycorticosterone 21-acetate -1.037	0.0004	1.7497
6beta-acetoxy-24-methylcholestan-3beta,5alpha,22R,24-tetrol	1.0000	1.0000
6beta-acetoxy-24-methylcholestan-3beta,5alpha,22R,24-tetrol -1.392	1.0000	1.0000
6E-nonenoic acid	1.0000	1.0000
(+/-)-6-Hydroxy-3-oxo-alpha-ionol	1.0000	1.0000
(+/-)-6-Hydroxy-3-oxo-alpha-ionol -1.3475	0.0005	1.7496
6-hydroxy caproic acid	1.0000	1.0000
6-HydroxyKetanserin	0.0009	1.7493
6-Hydroxyluteolin 7-[6^^-(3-hydroxy-3-methylglutaryl)glucoside]-3-glucuronide	1.0000	1.0000
6-Imino-5-oxocyclohexa-1,3-dienecarboxylate	1.0000	1.0000
6-(Isopropylthio)purine	1.1186	0.9111
6k-PGF1alpha-d4	1.0000	1.0000
6-Methylmercaptopurine	2.3332	0.0001
6-Methylmercaptopurine -2.3945	1.0000	1.0000
6-Methylmercaptopurine -3.3528	2.3329	0.0003
6?-Methylprednisolone Acetate	1.2681	0.7989
6?-Methylprednisolone Acetate -1.0103333	1.0000	1.0000
6?-Methylprednisolone Acetate -1.056	0.0004	1.7497
6?-Methylprednisolone Acetate -1.097	1.0000	1.0000
6-Methylthiopurine ribonucleotide	2.3320	0.0010
6-Oxocineole	1.0000	1.0000
(6S)-6-Hydroxy-1,4,5,6-tetrahydronicotinamide-adenine dinucleotide	1.0000	1.0000
6-Sialyl-N-acetyllactosamine	0.0011	1.7492
6-Thioguanosine monophosphate	0.0006	1.7496
6-Thioguanosine monophosphate -2.9136667	0.0005	1.7497
6-Thiouric acid	0.8165	1.1376
6-Thiouric acid -1.289	0.0003	1.7498
6-Thiouric acid -2.2332501	0.0003	1.7498
6-Thiouric acid -3.2354999	1.0000	1.0000
6-Thiouric acid -3.318	1.0000	1.0000
6-Thioxanthine	1.0000	1.0000
6-Thioxanthine -2.2635	2.3330	0.0002
6Z,11Z-octadecadienoic acid	1.0000	1.0000
7,4^-Dihydroxy-8-prenylflavone	1.0000	1.0000
7-Chloroethyltheophylline	0.0008	1.7494
7-Chloroethyltheophylline -2.9164999	1.3442	0.7418
7-Chlorokynurenic Acid	1.0000	1.0000
7-Dehydrologanin tetraacetate	0.7752	1.1686
7-Deoxyloganate	1.0000	1.0000
7?-Hydroxy-3-oxochola-1,4-dien-24-oic Acid	1.0000	1.0000
7-Hydroxy-5,8,2^-trimethoxyflavanone	0.0010	1.7492
7?-Hydroxy-5?-cholan-24-oic Acid	1.1074	0.9194
7-Hydroxyrisperidone	1.0000	1.0000
7-hydroxy Tetranor Iloprost	2.3326	0.0005
7-keto-n-caprylic acid	0.0004	1.7497
7-Methylxanthine	1.5705	0.5721
7-Methylxanthine -1.7006316	1.2697	0.7977
7-Methylxanthine -3.438	2.3320	0.0010
7-nonynoic acid	1.0000	1.0000
7-nonynoic acid -1.258	0.0008	1.7494
7-nonynoic acid -1.544	1.0000	1.0000
7-Oxoheptanoic acid	2.3331	0.0002
7-Oxoheptanoic acid -2.083	0.0005	1.7496
7-Sulfocholic acid	0.7663	1.1753
7-Sulfocholic acid -1.2636191	0.7907	1.1570
7-Sulfocholic acid -1.3797001	0.0001	1.7499
7-Sulfocholic acid -1.459	0.0008	1.7494
7-Sulfocholic acid -1.4835	1.0439	0.9671
7-Sulfocholic acid -1.775588	1.3969	0.7023
7-Sulfocholic acid -1.8697693	0.9867	1.0099
8-Demethyllatifolin	1.0000	1.0000
8-Demethyllatifolin -1.946	1.0000	1.0000
8-Demethyllatifolin -2.4451668	0.0006	1.7496
8-Dimethylallyllisetin	1.0181	0.9864
8-D-Olivosyl-landomycin	1.0000	1.0000
8-D-Olivosyl-landomycin -5.52	1.0000	1.0000
8-D-Olivosyl-landomycin -5.631	1.0000	1.0000
8-D-Olivosyl-landomycin -5.689	1.0000	1.0000
8E,10E-Pentadecadienyl acetate	1.0000	1.0000
8-Hydroxy-7-methylguanine	1.2428	0.8179
8-Hydroxyadenine	1.0000	1.0000
8-Hydroxyadenine -3.929	1.0000	1.0000
8-Hydroxyprochlorperazine glucuronide	1.3758	0.7182
8-Hydroxypurine	1.0000	1.0000
8-Hydroxyquercetagetin	0.8368	1.1224
8-Iodocatechin Tetramethyl Ether	0.0009	1.7493
8-oxo-9,11-octadecadiynoic acid	1.0000	1.0000
8S-hydroxy-2E-Decene-4,6-diynoic acid	1.0000	1.0000
8-tridecynoic acid	0.8022	1.1484
8-tridecynoic acid -1.115	1.0000	1.0000
8Z-undecenoic acid	1.0000	1.0000
9,10-epoxy-13-hydroxy-11-octadecenoic acid	2.3322	0.0008
9,10-Epoxy-18-hydroxystearate	0.0010	1.7493
9,11alpha-epoxy-6alpha-acetoxy-cholest-7-en-3beta,5alpha,19-triol	1.0000	1.0000
9,11-Octadecadiynoic acid, 8-oxo-	1.0000	1.0000
9,12-dioxo-dodecanoic acid	1.5728	0.5704
9,12-dioxo-dodecanoic acid -1.3846666	0.0008	1.7494
9,12-dioxo-dodecanoic acid -1.4482608	1.0445	0.9666
9,12-dioxo-dodecanoic acid -1.4790001	0.0014	1.7490
9alpha-Fluoro-11beta,16alpha,17alpha,21-tetrahydroxypregn-4-ene-3,20-dione	1.0000	1.0000
9-cis-Retinoic acid	1.1487	0.8885
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid	0.1478	1.6392
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -1.505	0.0008	1.7494
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -1.6275	0.0007	1.7495
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -1.731	0.0007	1.7494
9-hydroperoxy-12,13-dihydroxy-10-octadecenoic acid -1.7983333	0.0012	1.7491
9-hydroxy-16-oxo-hexadecanoic acid	1.0000	1.0000
9-hydroxy-16-oxo-hexadecanoic acid -1.517	1.0000	1.0000
9-Hydroxy-2,6-dichlorodibenzofuran	0.0004	1.7497
9-hydroxy-hexadecan-1,16-dioic acid	0.0000	1.7500
9-hydroxy-hexadecan-1,16-dioic acid -2.198	1.0000	1.0000
9-Hydroxyrisperidone	2.3321	0.0009
9-Hydroxyrisperidone -1.2563334	2.3330	0.0003
9-Hydroxyrisperidone -1.6941334	1.2415	0.8188
9R,10S,18-trihydroxy-stearic acid	0.0002	1.7499
9S,10S,11R-trihydroxy-12Z-octadecenoic acid	0.5223	1.3583
9S,10S,11R-trihydroxy-12Z-octadecenoic acid -1.2605456	0.0003	1.7498
9S,12S,13S-trihydroxy-10E-octadecenoic acid	1.0000	1.0000
9-undecynoic acid	1.0000	1.0000
Abu-Asp-OH	2.3330	0.0002
Abu-Asp-OH -2.118	2.3329	0.0003
Acamprosate	2.3331	0.0001
Acamprosate -2.12	1.0000	1.0000
Acamprosate -5.9867997	0.0002	1.7499
Acamprosate -6.04405	1.4236	0.6823
Acarbose (component 1)	1.0000	1.0000
Acarbose (Glucobay)	1.0000	1.0000
Acarbose (M8)	0.0008	1.7494
Acenaphthenequinone	1.0000	1.0000
Acesulfame-K	1.0000	1.0000
Acetic acid	0.4877	1.3842
Acetic acid -2.748	1.0000	1.0000
Acetic acid -2.8195999	0.0002	1.7498
Acetic acid -2.899	1.0000	1.0000
Acetylcorynoline	1.0000	1.0000
Acetylenedicarboxylate	1.0573	0.9570
Acetylenedicarboxylate -5.7765	1.0000	1.0000
Acetylshikonin	1.0000	1.0000
Acetylshikonin -1.1595384	0.5147	1.3639
Acetylshikonin -1.3303845	0.6377	1.2717
Acetylshikonin -1.4697	0.0002	1.7498
Acetylshikonin -1.5375884	0.5056	1.3708
Acetylshikonin -1.6105001	1.0000	1.0000
Aclacinomycin S	0.9956	1.0033
Adenine	1.0000	1.0000
Agavegenin A	0.0005	1.7497
Agavegenin A -1.162	2.3322	0.0009
ajugalactone	0.0007	1.7495
Akeboside Ste	1.0000	1.0000
Aknadicine	1.0000	1.0000
AK-toxin I	0.8777	1.0917
Ala Gln Phe	0.0006	1.7495
Alanylclavam	2.3323	0.0008
Alanylclavam -1.13	1.0000	1.0000
alatolide	2.3327	0.0005
alatolide -2.8825	2.3327	0.0005
Ala Trp Ala	1.0000	1.0000
Ala Trp Arg	1.0000	1.0000
albendazole (V)	1.0000	1.0000
Alfentanil	0.0003	1.7498
Alfentanil -1.5295	1.0000	1.0000
Alfentanil -1.8429999	1.0000	1.0000
Allamandin	1.0000	1.0000
Allopregnanalone sulfate	1.1368	0.8974
allopurinol	1.0688	0.9484
Allosamidine	0.0006	1.7495
Allyxycarb	1.0000	1.0000
alpha-Antiarin	1.0000	1.0000
alpha-Fluoro-beta-alanine	1.0000	1.0000
alpha-(p-Methoxyphenyl)-4-pyridineacrylic acid	0.0007	1.7495
alpha-Terthienyl	1.0000	1.0000
Alteichin	1.0000	1.0000
Alteichin -3.4125	1.0000	1.0000
Alteichin -4.123	1.0000	1.0000
altretamine	0.0009	1.7493
Amisulbrom	2.3316	0.0013
AMPA	1.0000	1.0000
Amprenavir	1.0000	1.0000
Amprenavir -3.2565	1.0000	1.0000
Ancitabine	2.3315	0.0014
Androsterone glucuronide	2.3332	0.0001
Angolensic Acid, Methyl Ester	0.9539	1.0346
Angolensic Acid, Methyl Ester -1.1289166	0.5746	1.3190
Angolensic Acid, Methyl Ester -1.4619999	1.0853	0.9360
Anibine	2.3326	0.0005
Anibine -6.026	1.0000	1.0000
Anisole	0.0001	1.7499
Anisole -0.775	0.0012	1.7491
Antimony tartrate	1.0000	1.0000
Antirrhinoside	1.0000	1.0000
APC	1.3752	0.7186
Arabinosylhypoxanthine	1.0000	1.0000
Arabinosylhypoxanthine -1.1125001	1.0000	1.0000
Arabinosylhypoxanthine -3.0118744	1.3262	0.7553
Aralionine A	2.3317	0.0013
Archaetidylglycerol-myo-inositol	1.0000	1.0000
Archangelolide	1.0000	1.0000
Arene oxide	0.0013	1.7490
Arg Glu Gly	0.0010	1.7493
Arg Glu Gly -2.217	1.0000	1.0000
Arg Met Lys	1.0000	1.0000
Arg Phe Pro	1.0000	1.0000
Arg Phe Thr	0.7784	1.1662
Arg Trp Arg	2.3320	0.0010
Arg Trp Arg -2.537	1.0000	1.0000
Arg Trp Trp	0.0010	1.7492
Argyrolobine	0.0008	1.7494
Argyrolobine -2.787	1.0000	1.0000
Argyrolobine -2.971	1.0000	1.0000
Argyrolobine -3.367	1.0000	1.0000
Argyrolobine -3.5085	1.0000	1.0000
Artemether	1.0000	1.0000
Artemetin	1.0000	1.0000
Artemetin -1.2420001	1.0000	1.0000
Artocarpetin B	2.3323	0.0008
Artoindonesianin A	0.7817	1.1637
Artoindonesianin A -3.2625	1.0000	1.0000
(-)-Asbestinine 2	1.0000	1.0000
Asn Asn Asn	0.0004	1.7497
Asn Asp	0.9552	1.0336
Asn Asp Tyr	1.0000	1.0000
Asn His Ile	1.0000	1.0000
Asn Phe Lys	0.0007	1.7495
Asn Trp Leu	0.0009	1.7493
Asn-Trp-OH	1.0871	0.9347
Asn-Trp-OH -1.111	0.0011	1.7492
Asp-Asn-OH	1.0000	1.0000
Asp Cys	2.3330	0.0003
Asp Cys -5.786266	2.2223	0.0833
Asp Cys -6.03619	1.7536	0.4348
Aspidinol	0.0001	1.7499
Aspidinol -1.513	1.0000	1.0000
Aspirin	2.3329	0.0003
Asp-Lys-OH	1.0000	1.0000
Asp-Met-OH	2.3315	0.0014
Asp Phe Lys	1.0000	1.0000
Asp Pro Gln	1.0000	1.0000
Asp Thr Phe	0.0002	1.7499
Asp Trp Arg	1.6158	0.5382
Astaxanthin glucoside	0.9105	1.0672
Auranofin	1.0000	1.0000
Aurasperone D	1.0000	1.0000
Auricularine	1.3373	0.7470
Avenacin B-2	0.6266	1.2800
Avermectin A2a aglycone	1.0000	1.0000
Avermectin B1b aglycone	1.0000	1.0000
Avermectin B1b aglycone -1.0295	1.0000	1.0000
Ayapin	0.0012	1.7491
Azafenidin	0.0004	1.7497
Azathioprine	0.0009	1.7493
Aziridyl benzoquinone	0.9426	1.0430
Aziridyl benzoquinone -2.111	0.0002	1.7498
Bacterio-chlorophyll b	1.0000	1.0000
bacteriohopane-32,33, 34-triol-35-carbamate	0.0001	1.7499
Baptifoline	0.0007	1.7495
Baptifoline -2.939	0.0003	1.7498
Baptifoline -2.954	1.0000	1.0000
Baptifoline -3.5265002	0.0006	1.7496
Baptifoline -3.586	0.0005	1.7496
Baptifoline -3.629	0.0011	1.7492
Baptifoline -3.72	1.0000	1.0000
Barbatoflavan	0.8610	1.1043
Barbatoflavan -1.032	1.0000	1.0000
Barbatoflavan -1.1152856	0.0013	1.7490
BAY-60-7550	0.0011	1.7492
BAY-60-7550 -1.42225	1.0000	1.0000
BAY-60-7550 -2.0805001	1.0000	1.0000
bayogenin 3-O-cellobioside	1.0627	0.9530
bayogenin 3-O-cellobioside -1.045	1.0000	1.0000
bayogenin 3-O-cellobioside -1.1213332	0.0009	1.7493
Beclomethasone dipropionate	2.3321	0.0009
Beclomethasone dipropionate -1.713	1.0000	1.0000
Benfuresate	1.0000	1.0000
Benodanil	1.0000	1.0000
Benoxacor	0.7346	1.1991
Benoxacor -2.2353334	0.0009	1.7493
Benoxacor -2.357	1.0000	1.0000
Benoxacor -2.492	1.0000	1.0000
Benquinox	1.0000	1.0000
Benthiavalicarb isopropyl	0.0003	1.7498
Benzal chloride	2.3333	0.0000
Benzal chloride -7.2395	1.0000	1.0000
Benzal chloride -7.2725005	1.0000	1.0000
Benzal chloride -7.327	1.0000	1.0000
Benzylsuccinate	2.3331	0.0002
Bestatin	1.0000	1.0000
Bestatin -2.7367501	0.0005	1.7496
Bestatin -2.857	1.0000	1.0000
Bestatin -3.302	1.0000	1.0000
Beta-1,4-D-Mannosylchitobiosyldiphosphodolichol	0.0011	1.7492
beta-D-Glucosyl-1,4-N-acetyl-D-glucosaminyldiphosphoundecaprenol	1.0000	1.0000
beta-Snyderol	0.0006	1.7495
b-Glucose	1.9837	0.2622
b-Glucose -2.9282498	2.3332	0.0001
Bicalutamide	1.0000	1.0000
Bifonazole	1.0000	1.0000
BILA 2185BS	0.0011	1.7492
Biliverdin IX	1.0000	1.0000
Bis(4-hydroxyphenyl)methanol	1.0000	1.0000
bis(7)-Tacrine	1.0000	1.0000
Bisindolylmaleimide I	0.9442	1.0419
Bisindolylmaleimide I -0.988	1.0000	1.0000
Bismuth subsalicylate	1.1528	0.8854
Bisulfite	2.3327	0.0005
Boc-Asn	0.8306	1.1270
Boc-Phe(NMe)-Pro-Phe(NMe)-Gly-OMe	0.0007	1.7495
Borreverine	2.3320	0.0010
Braxoron	0.0013	1.7490
Brevetoxin C	1.0000	1.0000
brinzolamide	1.0000	1.0000
Bromacil	1.0000	1.0000
Bromhexine	1.0765	0.9426
Bromobutide	1.0000	1.0000
Bromophos-ethyl	0.9118	1.0662
Bromophos-ethyl -6.239	1.0000	1.0000
Bruceantin	1.0000	1.0000
Brugine	1.0000	1.0000
Bryophyllin A	1.0000	1.0000
Bryophyllin A -1.4825001	1.0000	1.0000
Bryostatin 1	0.0007	1.7495
Bryotoxin A	1.0000	1.0000
Busulfan	1.0000	1.0000
Buthiobate	2.3327	0.0005
Butopyronoxyl	1.4023	0.6983
Butopyronoxyl -1.2939999	1.0000	1.0000
Butopyronoxyl -1.455	1.0000	1.0000
BW 246C	0.0010	1.7492
Byakangelicin	0.0007	1.7494
C16-OH Sulfatide	0.9333	1.0500
C24:1-OH Sulfatide	0.0013	1.7490
C75	2.3324	0.0007
Caffeoquinone	1.0000	1.0000
Caffeoylputrescine	2.3326	0.0005
Calomelanol D	1.0000	1.0000
Calycanthidine	2.3317	0.0012
Camoensine	0.0004	1.7497
Candletoxin A	1.0000	1.0000
Canthiumine	1.7849	0.4113
Caohuoside D	0.9542	1.0344
Capillarin	0.5350	1.3487
Capsianoside I	0.0010	1.7492
Captafol	1.0000	1.0000
Carbadox	1.0000	1.0000
Carbidopa	2.3325	0.0006
Carbidopa -3.8990002	1.0000	1.0000
Carboxyibuprofen	1.0000	1.0000
Carboxyprimaquine	0.0002	1.7498
Carboxyprimaquine -1.9376665	0.0004	1.7497
Carboxyprimaquine -2.131	1.0000	1.0000
Carboxytolbutamide	2.3331	0.0002
Carteolol	1.0000	1.0000
Carumonam	0.0011	1.7492
Caryoptin	1.0000	1.0000
Catechin 3^-O-gallate	1.0000	1.0000
Catechin 7-O-alpha-L-rhamnopyranoside	1.0000	1.0000
CAY10401	1.0000	1.0000
CAY10408	0.0003	1.7498
CAY10464	1.0000	1.0000
CAY10487	0.0006	1.7495
CAY10510	1.0000	1.0000
CAY10561	1.0000	1.0000
CAY10593	1.0000	1.0000
CAY10594	0.7013	1.2240
CAY10594 -1.7255001	1.0000	1.0000
CAY10622	1.0000	1.0000
CAY10622 -2.1100001	1.0000	1.0000
CAY10625	2.3328	0.0004
CAY10625 -1.0355	2.3318	0.0011
CCT018159	1.0000	1.0000
CCT018159 -0.774	1.0000	1.0000
Ceanothine B	0.0005	1.7496
Ceanothine B -1.525	1.0000	1.0000
Ceanothine B -1.8405001	1.0000	1.0000
Cefacetrile	1.0000	1.0000
Cefacetrile -1.6444999	0.0005	1.7496
Cefotaxime	0.0011	1.7492
celecoxib carboxylic	0.0011	1.7492
Cephalothin	0.0001	1.7499
Cepharanthine	1.0000	1.0000
Cerasin	1.0000	1.0000
Cetiedil	0.0007	1.7495
CGH 2466	0.0014	1.7490
CGP 28014	1.0000	1.0000
Chaksine	1.4658	0.6506
Chaksine -1.3955	1.0000	1.0000
Chaksine -1.4250001	1.4059	0.6956
Chalcolactone	1.0000	1.0000
Chenodeoxycholic acid 3-sulfate	0.5854	1.3110
Chenodeoxycholic acid 3-sulfate -1.041	2.3333	0.0000
Chenodeoxycholic acid 3-sulfate -1.1172273	1.0215	0.9839
Chloraminophenamide	2.3322	0.0008
Chloramphenicol	2.3330	0.0003
Chlorate	1.0000	1.0000
Chlorbromuron	2.3320	0.0010
Chlorfenson	1.0000	1.0000
Chlorfensulphide	2.3325	0.0007
Chlorfenvinphos	0.0001	1.7499
Chlorfenvinphos -1.507	0.0003	1.7498
Chlorhexidine	1.0000	1.0000
Chlorobenside	0.5133	1.3651
Chlorobenside -2.2506666	0.4944	1.3792
Chlorobenside -2.321	0.0001	1.7499
Chlorobenside -2.3636665	0.0003	1.7498
Chlorophyll b	2.3318	0.0011
Chlorotoluron	1.0000	1.0000
Chlorotoluron -2.191	1.0000	1.0000
Chlorphenesin	1.7327	0.4505
Chlorphenesin -2.7385454	1.6510	0.5117
Chlorquinaldol	2.3328	0.0004
cholesterol sulfate	1.1404	0.8947
cholesteryl beta-D-glucoside	0.0009	1.7494
Cholic Acid Methyl Ester	1.1893	0.8580
Chromotropic acid	2.3315	0.0014
Chrysin Dimethyl Ether	1.0000	1.0000
Chryso-obtusin glucoside	1.0000	1.0000
CI Acid Orange 3	1.0000	1.0000
CI Acid Orange 3 -0.829	1.0000	1.0000
Cinegalline	2.3321	0.0009
Cinnamodial	0.0002	1.7499
Cinnavalininate	0.0002	1.7499
Cinnavalininate -1.067	1.2986	0.7761
Cinnavalininate -1.0693332	1.0000	1.0000
Cinnavalininate -1.111	1.0000	1.0000
Cinncassiol C3	0.0004	1.7497
Ciprofibrate	2.3324	0.0007
cis-1,2-Dihydroxy-1,2-dihydro-7-methylnaphthalene	0.9378	1.0467
cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene	1.4969	0.6273
cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene -1.531	2.3317	0.0012
cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene -2.7853334	2.3321	0.0009
cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene -2.8327498	0.0003	1.7498
cis-1,2-Dihydroxy-1,2-dihydro-8-carboxynaphthalene -2.9145832	0.6160	1.2880
cis-1,2-Dihydroxy-1,2-dihydrodibenzothiophene	2.3322	0.0009
cis-2-Carboxycyclohexyl-acetic acid	1.0000	1.0000
cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol	0.0001	1.7500
cis-3-(1-Carboxy-ethyl)-3,5-cyclo-hexadiene-1,2-diol -1.855	0.0005	1.7496
cis-Chlorobenzene dihydrodiol	1.0000	1.0000
cis,cis-2,4-Dihydroxy-5-methyl-6-oxo-2,4-hexadienoate	1.0000	1.0000
cis-?-octenoic acid	1.0000	1.0000
Cisplatin	2.3322	0.0008
cis-Tephrostachin	0.0013	1.7490
Clavam-2-carboxylate	1.0000	1.0000
Clobetasol propionate	1.0000	1.0000
clocortolone pivalate	1.0000	1.0000
Clofazimine	1.0000	1.0000
Clofoctol	1.0000	1.0000
Clonidine Metabolite VI	0.0003	1.7498
Clorgyline	0.0013	1.7490
Clozapine	1.0000	1.0000
Coformycin	2.3324	0.0007
Colchicine	0.0012	1.7491
Collettiside I	0.0006	1.7496
Collettiside I -2.412	0.0011	1.7492
(+)-Columbianetin	0.0002	1.7499
Convicine	1.0000	1.0000
Convoline	1.0000	1.0000
Coprine	1.0000	1.0000
Corey PG-Lactone Diol	0.0007	1.7495
Coronene	1.0000	1.0000
Cortancyl	0.0008	1.7494
Cortancyl -1.0347143	1.0000	1.0000
Cortisone acetate	1.0000	1.0000
Creatinol-O-Phosphate	1.0000	1.0000
Crenatine A	0.0003	1.7497
Crenatine A -0.89433336	1.0000	1.0000
Crenatine A -1.007	0.0009	1.7493
Crimidine	1.0000	1.0000
Crimidine -1.579	0.0010	1.7493
Crossbyanol A di-acetate	0.0010	1.7493
Cucumopine	1.0000	1.0000
Cucurbitacin D	1.0000	1.0000
Cucurbitacin F	1.0000	1.0000
Cucurbitacin F -1.5815	1.0000	1.0000
Cucurbitacin S	1.0000	1.0000
Cybutryne	1.0000	1.0000
Cyclacillin	0.0013	1.7490
cyclandelate	1.0000	1.0000
Cycleanine	0.0010	1.7493
Cyclic 2,3-bisphospho-D-glycerate	2.3325	0.0006
Cyclocreatine	0.3384	1.4962
Cyclohexylsulfamate	1.5541	0.5844
Cyclokievitone	1.0000	1.0000
Cyclopentanone	1.0000	1.0000
Cyhalothrin	1.0000	1.0000
Cymoxanil	0.9226	1.0580
Cys Cys Cys	1.0000	1.0000
Cys Gly Asn	1.0000	1.0000
Cys Lys His	1.0000	1.0000
Cys Ser Ser	0.0004	1.7497
Cysteine-S-sulfate	1.0000	1.0000
Cys Trp Trp	1.0000	1.0000
Cys Tyr	2.3331	0.0002
Cytochalasin E	0.8702	1.0973
Cytotrienin A	0.0007	1.7495
D1927	1.0000	1.0000
D-Apiitol	0.0007	1.7494
DAPT	1.0000	1.0000
D-Biotin	0.7075	1.2194
DCI	1.0000	1.0000
Deacetoxy(7)-7-Oxokhivorinic Acid	0.0014	1.7490
Debromoaplysiatoxin	1.8242	0.3818
Debromoaplysiatoxin -3.5830002	1.0000	1.0000
Debromoaplysiatoxin -3.611	1.0000	1.0000
Debromoaplysiatoxin -3.648	1.0000	1.0000
Debromohymenialdisine	0.0007	1.7494
Decanoyl m-Nitroaniline	1.0000	1.0000
Decarbamoylsaxitoxin	1.0000	1.0000
Decoside	0.0010	1.7493
Decoside -3.231	0.0014	1.7490
Deethylatrazine	0.0011	1.7492
Dehydroisoandrosterone 3-glucuronide	2.3325	0.0006
Dehydropachyrrhizone	1.0000	1.0000
Deidaclin	0.5343	1.3493
Deisopropyldeethylatrazine	1.0000	1.0000
Delavirdine	0.0014	1.7490
Delcosine	1.0000	1.0000
Delphinidin 3-O-(2^^-O-galloyl-6^^-O-acetyl-beta-galactopyranoside)	1.0000	1.0000
(-)-Deltoin	1.0000	1.0000
Deoxygomisin A	1.0000	1.0000
Deoxythymidine triphosphate (dTTP)	0.0009	1.7493
Deoxythymidine triphosphate (dTTP) -1.425	0.0001	1.7499
Deschlorobenzoyl Indomethacin glucuronide	1.0000	1.0000
Desflurane	1.0000	1.0000
deslanoside	0.0003	1.7498
Desmethyldescarbamoylnovobiocin	0.0011	1.7492
Desmethyldescarbamoylnovobiocin -1.462	1.0000	1.0000
Desmethyldeschlorobenzoyl Indomethacin	0.6310	1.2767
Desmethyl fluvoxamine	0.0005	1.7496
Desmethyl fluvoxamine -2.155143	0.5770	1.3172
Desmethyl fluvoxamine -2.951	0.0012	1.7491
Desmethyl fluvoxamine -3.574	1.0000	1.0000
Desmethylnaproxen-6-O-sulfate	0.0008	1.7494
Desmethylnaproxen-6-O-sulfate -0.794	1.0000	1.0000
Deuteroporphyrin IX	1.0000	1.0000
dexbrompheniramine	1.3444	0.7417
Dextrorphan sulfate	0.9465	1.0401
Dextrorphan sulfate -0.91760004	2.3325	0.0006
D-Fructofuranose 1,2^:2,3^-dianhydride	2.3333	0.0000
D-Fructofuranose 1,2^:2,3^-dianhydride -2.779	1.0000	1.0000
D-Fructofuranose 1,2^:2,3^-dianhydride -3.231	2.3332	0.0001
DG(15:0/18:4(6Z,9Z,12Z,15Z)/0:0)	2.3329	0.0004
DG(17:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]	0.2790	1.5408
DG(17:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2]	1.5893	0.5580
DG(17:1(9Z)/22:5(7Z,10Z,13Z,16Z,19Z)/0:0)[iso2] -3.1875	1.0000	1.0000
DG(18:2(9Z,12Z)/15:0/0:0)	1.0000	1.0000
DG(18:3(6Z,9Z,12Z)/20:3(5Z,8Z,11Z)/0:0)	1.0000	1.0000
DG(18:3(9Z,12Z,15Z)/15:0/0:0)	2.3330	0.0002
DG(22:2(13Z,16Z)/20:4(5Z,8Z,11Z,14Z)/0:0)	1.0565	0.9576
DG(22:4(7Z,10Z,13Z,16Z)/15:0/0:0)	0.5805	1.3147
DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:0/0:0)	1.0622	0.9534
DGDG(18:5(3Z,6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z))	1.0000	1.0000
DGDG(18:5(3Z,6Z,9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z)) -1.085	1.0000	1.0000
Diallyl Trisulfide	1.0000	1.0000
Diallyl Trisulfide -1.4774001	0.0005	1.7496
Diamidafos	1.0000	1.0000
Dianoside A	1.0000	1.0000
Diazinon	1.0000	1.0000
Dibutyl succinate	0.4736	1.3948
Dibutyl succinate -1.5015	0.0006	1.7496
Dibutyl succinate -1.5624617	0.8462	1.1154
Dicamba	1.0000	1.0000
Dichlormid	1.5448	0.5914
Dichlorophene	0.0005	1.7496
Dichlorophene -1.8540001	0.0005	1.7496
Diclofop methyl	1.0000	1.0000
Diclofop methyl -0.774	0.0010	1.7493
dicloxacillin	1.0000	1.0000
Dicyclohexyl phthalate	1.0000	1.0000
Didesmethylimipramine	1.0000	1.0000
Didymocalyxin B	0.0012	1.7491
Diethyl Oxalpropionate	0.0001	1.7499
Diethyl Oxalpropionate -1.583	1.0000	1.0000
Diethyl Oxalpropionate -2.398	0.0000	1.7500
Diethyl Oxalpropionate -2.7005	0.0005	1.7496
Diethylpropion(metabolite VIII-glucuronide)	1.0000	1.0000
Diethylstilbestrol	1.0000	1.0000
Difenoxuron	1.1140	0.9145
Diflufenican	1.0000	1.0000
Diflufenican -0.98749995	1.0000	1.0000
Diflunisal phenolic glucuronide	1.0000	1.0000
Dihydroartemisinin	1.0000	1.0000
Dihydroartemisinin -1.3089999	0.0010	1.7492
Dihydroartemisinin -2.682	1.0000	1.0000
Dihydrocelastrol	1.0000	1.0000
Dihydrocelastryl Diacetate	0.0010	1.7492
Dihydrocodeine-6-glucuronide	1.0000	1.0000
Dihydrogedunin	1.0000	1.0000
Dihydroisolysergic acid II	1.0308	0.9769
Dihydroisolysergic acid II -1.494	1.0000	1.0000
Dihydroisolysergic acid II -1.996	1.0000	1.0000
Dihydrojasmonic Acid, Methyl Ester	1.0000	1.0000
Dihydrojasmonic Acid, Methyl Ester -1.28	1.0000	1.0000
Dihydrojasmonic Acid, Methyl Ester -1.441	1.0000	1.0000
Dihydrojasmonic Acid, Methyl Ester -1.7295	0.0003	1.7498
Dihydromacarpine	2.3322	0.0008
Dihydropteroic acid	1.0000	1.0000
Dihydroxycarteolol M2	0.7223	1.2083
Dihydroxycarteolol M2 -2.7732854	1.0000	1.0000
Dihydroxycarteolol M2 -2.7884998	1.0000	1.0000
Dihydroxycarteolol M2 -2.9599998	0.0003	1.7498
Dihydroxycarteolol M2 -3.3618	1.0000	1.0000
Dihydroxycarteolol M2 -3.5038238	0.6866	1.2351
Dikegulac	1.0000	1.0000
Dimethoxane	0.0001	1.7499
Dimethoxane -1.382	0.0004	1.7497
Dimethyldisulfide	1.0000	1.0000
Dimethylenetriurea	1.0000	1.0000
Dimethyl suberate	0.2391	1.5706
Dimethyl sulfate	2.3333	0.0000
Dimethyl sulfate -1.1625	2.3332	0.0001
Dimethyl sulfate -2.08	1.0000	1.0000
Dimethyl sulfone	1.4317	0.6762
Dinoflagellate luciferin	0.9843	1.0118
Dinoflagellate luciferin -1.104	0.0008	1.7494
Dinoflagellate luciferin -2.40025	1.9323	0.3008
Dinoflagellate luciferin -2.4478002	0.0001	1.7500
Dinoterb	0.3109	1.5169
Dinoterb -2.1529999	1.0000	1.0000
Di-n-pentyl phthalate	0.0004	1.7497
Dioxacarb	1.0000	1.0000
Dioxacarb -1.326	0.0002	1.7498
Diphenylcarbazide	0.0001	1.7499
Diterpenoid EF-D	1.0000	1.0000
Diterpenoid EF-D -1.398	1.0000	1.0000
Divostroside	1.0000	1.0000
DL-8-hydroxy stearic acid	1.2094	0.8430
DL-Glycerol 1-phosphate	0.0005	1.7497
D-Lombricine	0.0013	1.7490
D-Man-alpha-(1-3)-D-Glc-beta-(1-4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol	1.1231	0.9077
D-Man-alpha-(1-3)-D-Glc-beta-(1-4)-D-Glc-alpha-1-diphospho-ditrans,octacis-undecaprenol -2.213	1.5855	0.5608
D-myo-Inositol-1,4,5,6-tetraphosphate	1.0000	1.0000
Docosanediol-1,14-disulfate	1.0000	1.0000
Doisynoestrol	1.0238	0.9821
Doisynoestrol -1.1116666	0.0001	1.7499
Doisynoestrol -2.0982997	0.8202	1.1348
Doisynoestrol -2.398	1.0000	1.0000
Doisynoestrol -2.4055	0.9499	1.0376
Dolichol-20	1.0000	1.0000
Dothistromin	2.3322	0.0008
D-Phenyllactic acid	0.0002	1.7499
DPPP	1.0000	1.0000
dTDP-D-oliose	2.3315	0.0014
D-Threitol	1.7206	0.4596
D-Urobilinogen	0.5936	1.3048
D-Urobilinogen -2.1362858	1.0000	1.0000
Dyphylline	1.0000	1.0000
Dyphylline -3.3130002	1.0000	1.0000
(E)-2-Butenyl-4-methyl-threonine	0.7290	1.2032
(E)-2-(Methoxycarbonylmethyl)butenedioate	1.7296	0.4528
(E)-2-(Methoxycarbonylmethyl)butenedioate -2.877	1.0000	1.0000
E3040 glucuronide	1.0000	1.0000
E-64c	0.0005	1.7496
ecdysone palmitate	2.3325	0.0006
Echitovenine	2.3324	0.0007
Elatin(flavonoid)	0.0012	1.7491
Elatin(flavonoid) -1.09075	0.0005	1.7496
Embigenin 2^^-(2^^^-acetylrhamnoside)	1.0000	1.0000
Enalkiren	1.0000	1.0000
Endothal	1.2668	0.7999
Endothal -1.089	1.0000	1.0000
Endothal -1.568	1.0000	1.0000
Endothal -2.9179997	0.0008	1.7494
Endothal -3.2610002	0.0003	1.7498
Enicoflavine	0.0012	1.7491
ent-6beta-Hydroxybuphanisine	2.3317	0.0013
ent-8-epi-15-D2c-IsoP	1.0000	1.0000
ent-8-epi-15-D2c-IsoP -1.052	1.0000	1.0000
Ent-afzelechin-7-O-beta-D-glucopyranoside	1.0000	1.0000
Epicatechin 3-O-(3-trans-cinnamoyl-beta-D-allopyranoside)	1.0000	1.0000
Epicatechin 5,7,3^-trimethyl ether	0.0001	1.7499
Epicatechin 5,7,3^-trimethyl ether -1.369	1.0000	1.0000
Epicatechin 5,7,3^-trimethyl ether -2.3925717	0.0002	1.7499
Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate	0.0004	1.7497
Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate -2.798	1.0000	1.0000
Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate -2.8212	0.0006	1.7496
Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate -2.9115	1.0000	1.0000
Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate -2.9169998	0.0006	1.7496
Epigallocatechin	2.2205	0.0846
Epimedoside	1.0000	1.0000
Epimedoside A	1.0000	1.0000
Epimedoside A -3.2555	1.0000	1.0000
epi-Tulipinolide diepoxide	0.0011	1.7492
epothilone D	1.2991	0.7757
Epoxybergamottin	1.0000	1.0000
Equilin sulfate	2.3324	0.0007
Ergoline-8-methanol, 10-methoxy-, (8b)-	1.0000	1.0000
Erioflorin methacrylate	1.0000	1.0000
Erosone	1.0000	1.0000
Erosone -1.304	1.0000	1.0000
Erosone -1.542125	1.0000	1.0000
Erosone -1.611	1.0000	1.0000
Erosone -6.057	1.0000	1.0000
Eruberin A	1.0000	1.0000
Estra-1,3,5(10)-triene-3,6beta,17beta-triol triacetate	1.7904	0.4072
Ethacrynic acid M1	2.3328	0.0004
Ethadione	1.0000	1.0000
Ethionamide	2.3333	0.0000
Ethionine	1.0000	1.0000
Ethionine -2.1085	2.3329	0.0003
Ethofumesate	1.0000	1.0000
Ethopropazine	2.3332	0.0001
Ethoxysulfuron	1.0000	1.0000
Ethyl methanesulfonate	1.0000	1.0000
Ethyl Oxalacetate	1.0000	1.0000
Ethyl syringate	1.0000	1.0000
Euchrenone b3	0.0005	1.7496
(+)-Eudesmin	0.9522	1.0359
(+)-Eudesmin -0.9653334	0.0008	1.7494
(+)-Eudesmin -0.993	0.0004	1.7497
(+)-Eudesmin -1.0606667	0.0011	1.7492
(+)-Eudesmin -1.0937369	1.1827	0.8629
Eupatundin	1.0000	1.0000
Euphornin	0.0003	1.7498
Euphornin -1.4065	0.0012	1.7491
Euxanthone	0.0002	1.7498
EX-527	1.0000	1.0000
F4-Neuroprostane (7-series)	1.0000	1.0000
Fampridine	1.2400	0.8200
Faropenem	1.0000	1.0000
Faropenem -2.43	1.0000	1.0000
Felbamate monocarboxylate	0.0008	1.7494
Ferimzone	1.0000	1.0000
Fetidine	1.0000	1.0000
Filicin	0.0009	1.7493
Finaconitine	1.0000	1.0000
FK463	0.0011	1.7492
Flaviolin	0.0007	1.7495
Flemichapparin	1.0000	1.0000
Fluacrypyrim	1.0000	1.0000
Fludrocortisone acetate	0.5622	1.3283
flumethasone pivalate	1.0000	1.0000
flumethasone pivalate -2.0745	1.0000	1.0000
Flunarizine	1.0000	1.0000
Fluorofelbamate	1.0000	1.0000
Fluotrimazole	1.0000	1.0000
Fluphenazine (further oxidation of piperazine ring)	0.0009	1.7493
Fluphenazine (further oxidation of piperazine ring) -2.958	0.0011	1.7491
Flupropanate	2.3324	0.0007
Flurogestone acetate	0.9285	1.0536
Fluticasone 17-carboxylic acid	1.0000	1.0000
Flutolanil	1.0000	1.0000
Flutrimazole	1.0000	1.0000
Fluvoxamine	0.3976	1.4518
Fluvoxamine -2.0961537	0.6667	1.2500
Fluvoxamine acid	1.0000	1.0000
Formestane-4-O-glucuronide	0.0002	1.7499
Formimino-L-glutamic acid	0.0002	1.7499
Formimino-L-glutamic acid -1.8066667	0.5240	1.3570
Formimino-L-glutamic acid -2.1475	0.0001	1.7500
Formimino-L-glutamic acid -2.313	0.0001	1.7499
Fosinoprilat	0.0014	1.7490
Furafylline	1.0000	1.0000
Furafylline -6.058	1.0000	1.0000
Furamizole	2.3321	0.0009
Furamizole -2.31	1.0000	1.0000
Furfural diethyl acetal	0.0002	1.7498
Furfural diethyl acetal -1.7055	0.0002	1.7499
Furfural diethyl acetal -2.4085002	0.0001	1.7499
Furfural diethyl acetal -2.93	0.0014	1.7490
Furmecyclox	1.0000	1.0000
Furocaespitane	1.0000	1.0000
Furosemide	1.0000	1.0000
Fusarenone X	1.0000	1.0000
Fusicoccin H	1.0000	1.0000
Fusicoccin H -2.337	1.0000	1.0000
(-)-Fusicoplagin A	0.0007	1.7495
(-)-Fusicoplagin A -1.483	0.0009	1.7493
Futalosine	1.0000	1.0000
Gabaculine	0.0002	1.7499
Gal?1-3GlcNAc?-Sp	1.0000	1.0000
Galactinol dihydrate	1.0000	1.0000
Galactinol dihydrate -5.777	2.3329	0.0003
Galactitol 1-phosphate	0.0008	1.7494
Gallic acid	2.3324	0.0007
Ganglioside GD3 (d18:1/12:0)	1.0000	1.0000
Ganglioside GM2 (d18:1/14:0)	2.3315	0.0014
Gardenoside	1.4662	0.6503
Gardoside	1.0000	1.0000
Gemfibrozil, metabolite II	0.0003	1.7497
geodisterol-O-sulfite	0.0008	1.7494
gibberellin A2 O-beta-D-glucoside	1.0000	1.0000
Gibberellin A8	1.0000	1.0000
Gingerdione	0.0006	1.7495
Ginkgolide C	1.0000	1.0000
Glabrescione B	1.0000	1.0000
Glaucarubin	1.0000	1.0000
GlcNAcbeta1-4Manbeta1-4Glcbeta-Cer(d18:1/24:1(15Z))	2.3322	0.0009
Gliotoxin	1.5313	0.6015
Gln Gln Trp	2.3318	0.0011
Gln Glu Ile	1.4390	0.6707
Gln Glu Ile -5.707	1.0000	1.0000
Gln Glu Phe	0.0006	1.7495
Gln Phe Leu	0.0002	1.7499
Gln Phe Leu -1.6831665	2.3319	0.0011
Gln Pro Trp	0.0013	1.7490
Gln Thr Glu	1.0000	1.0000
Gln Thr Ile	0.0011	1.7492
Gln Trp Lys	1.0000	1.0000
Glu Arg Glu	1.7239	0.4571
Glu Asp Trp	1.3044	0.7717
Glucoarabin	2.3331	0.0002
Glucocheirolin	0.0005	1.7496
Glucocheirolin -2.117	0.0013	1.7491
Glucoconringiin	1.0000	1.0000
Glucoheptonic acid	0.0010	1.7492
Glucohirsutin	1.0000	1.0000
Gluconapoleiferin	0.0007	1.7494
Gluconapoleiferin -3.586	0.0013	1.7490
Gluconolactone	1.0000	1.0000
Glucosisymbrin	1.0000	1.0000
?-Glu-Cys	0.0003	1.7498
Glu Gln	1.0000	1.0000
Glu Gln Gln	1.0000	1.0000
Glu Gln Ile	1.0000	1.0000
Glu Glu Arg	1.0000	1.0000
Glu Leu Trp	1.0000	1.0000
Glu-P-2	0.0004	1.7497
Glu-P-2 -2.215	0.0009	1.7494
Glu Trp Trp	1.0000	1.0000
Glyburide	1.0000	1.0000
Glycyl-L-leucine	1.0000	1.0000
Glycyl-L-leucine -6.7135	1.0000	1.0000
Gly Gln Glu	1.0000	1.0000
Gly Leu Leu	1.0000	1.0000
Gly-Ser-OH	1.5793	0.5656
Gly Tyr Asn	1.0000	1.0000
Gnididin	0.0012	1.7491
Gnididin -2.9125001	0.0008	1.7494
Goitrin	1.0000	1.0000
GPInsP2[4^,5^](17:0/20:4(5Z,8Z,11Z,14Z))	1.0000	1.0000
Gracillin	1.0000	1.0000
Granisetron metabolite 3	1.0000	1.0000
Granisetron metabolite 4	2.3320	0.0010
Granisetron metabolite 4 glucuronide	0.0006	1.7496
Grayanotoxin I	0.0008	1.7494
Grayanotoxin I -1.328	1.0000	1.0000
Grepafloxacin glucuronide	1.0000	1.0000
Grepafloxacin glucuronide -3.035	2.3326	0.0006
Guanosine diphosphate adenosine	1.0000	1.0000
GW 842166X	2.3331	0.0002
GYKI 52895	0.0011	1.7492
G��83	1.0000	1.0000
H 182/26	0.5821	1.3134
Haginin A	0.0011	1.7492
Haginin A -1.201	1.0000	1.0000
halazone	1.0000	1.0000
Hallactone A	0.0011	1.7491
Hallactone A -1.263	1.0000	1.0000
Harderoporphyrinogen	1.9947	0.2540
Harderoporphyrinogen -1.4571667	0.0002	1.7498
HC Yellow No. 4	1.3489	0.7383
HC Yellow No. 4 -1.11225	0.0006	1.7496
Hematoporphyrin	1.0000	1.0000
Hemibrevetoxin B	0.0013	1.7490
Heteroflavanone A	1.0000	1.0000
Heudelottin C	1.0000	1.0000
Hexacosanedioic acid	1.0000	1.0000
?-Hexalactone	1.0000	1.0000
Hexanoylglycine	2.3333	0.0000
Hildgardtene	0.4195	1.4354
Hippeastrine	1.0000	1.0000
Hippuric acid	1.0000	1.0000
Hippurin-1	0.0006	1.7495
Hippurin-1 -1.72	1.0000	1.0000
His Arg Arg	2.3317	0.0012
His Cys Gln	2.3331	0.0002
His Glu Asp	1.0000	1.0000
His-HoPhe-OH	1.0000	1.0000
His Lys His	2.3320	0.0010
His Lys Met	0.0002	1.7498
His Met Phe	1.1684	0.8737
His Pro	1.0000	1.0000
His Trp Thr	1.0000	1.0000
HMB-Val-Ser-Leu-VE	1.0000	1.0000
Homaline	1.0000	1.0000
Homaline -5.9490004	1.0000	1.0000
Homatropine	1.6377	0.5217
Homatropine -1.339	1.0000	1.0000
Homobaldrinal	0.0003	1.7498
Homocysteine-penicillamine disulfide	2.3326	0.0005
Homocysteinesulfinic acid	2.3333	0.0000
Homocystine	2.3325	0.0006
Huperzine B	2.3327	0.0005
Hyaluronic acid	1.0000	1.0000
Hydrocortisone butyrate propionate	1.1962	0.8528
Hydrocortisone butyrate propionate -1.259	2.3327	0.0005
Hydroxyibuprofen	0.0006	1.7496
Hydroxyibuprofen -1.5834999	0.0011	1.7491
Hydroxytinidazole glucuronide	0.8309	1.1269
Hydroxytinidazole glucuronide -1.003	1.0000	1.0000
Hydroxytinidazole glucuronide -2.764	1.0000	1.0000
Hydroxyvernolide	1.0000	1.0000
Hypercalin B	0.0011	1.7492
Hypotaurocyamine	0.0003	1.7498
Hypoxanthine	2.3325	0.0006
Idebenone Metabolite (Benzenedecanoic acid, 2-hydroxy-3,4-dimethoxy-6-methyl-5-(sulfooxy)-)	1.0000	1.0000
Idebenone Metabolite (?-D-Glucopyranosiduronic acid, 4-hydroxy-3-(10-hydroxydecyl)-5,6-dimethoxy-	1.0000	1.0000
Idebenone Metabolite (QS-10)	1.0000	1.0000
Iduronic acid	1.0000	1.0000
Ile-HoPhe-OH	1.0000	1.0000
Ile-lle-OH	0.0005	1.7496
Ile Pro Gln	0.0008	1.7494
Ile Trp Met	1.0000	1.0000
Ile Val Trp	1.0000	1.0000
(-)-Illudin M	1.0000	1.0000
Imidazoleacetic acid	0.3061	1.5205
Imidazolone	1.0000	1.0000
Inabenfide	0.0004	1.7497
Indole-3-carboxaldehyde	0.7762	1.1678
Indole-3-carboxaldehyde -1.6016666	2.3325	0.0007
Indole-3-carboxaldehyde -2.083	1.0000	1.0000
Indole-3-carboxaldehyde -4.4820004	1.0000	1.0000
Ingenol 3,20-dibenzoate	0.8596	1.1053
Ingenol 3,20-dibenzoate -3.257	1.0000	1.0000
Inosine	1.1426	0.8931
Inosine -2.816	1.0000	1.0000
Inosine -3.05	1.0000	1.0000
Inosine-5^-carboxylate	1.0000	1.0000
Inulicin	1.0000	1.0000
Inuline	1.0000	1.0000
Inumakilactone A glycoside	2.3325	0.0006
Inumakilactone A glycoside -1.053	0.0001	1.7499
Inumakilactone A glycoside -1.1206429	0.9587	1.0309
Inumakilactone A glycoside -1.138	2.3328	0.0004
Inumakilactone A glycoside -1.144	1.0000	1.0000
Ipecoside	1.0000	1.0000
iPF2?-IV	2.3319	0.0011
Iprobenfos	0.0008	1.7494
Iprodione	1.0000	1.0000
Iprovalicarb	1.0000	1.0000
Irinotecan	1.0000	1.0000
Isatin	2.3328	0.0004
Isocaespitol	1.0000	1.0000
Isocaespitol -1.426	1.0000	1.0000
Isochorismate	1.0000	1.0000
Isodalbergin	1.0000	1.0000
Isodalbergin -1.199	1.0000	1.0000
Isoferulic acid	1.0000	1.0000
Isoglabrachromene	1.0000	1.0000
Isoglycyrol	1.0000	1.0000
Isoguanosine	1.0267	0.9800
Isoguanosine -2.4029999	1.0000	1.0000
Isopropenylacetic acid	1.0000	1.0000
Isoprothiolane	1.0000	1.0000
Isorhamnetin 3-gentiotrioside	0.0011	1.7492
Isradipine Metabolite (2,1,3-Benzoxadiazole, 3,5-pyridinedicarboxylic acid deriv.)	1.0000	1.0000
Isradipine Metabolite (2,1,3-Benzoxadiazole, 3,5-pyridinedicarboxylic acid deriv.) -2.008	0.0012	1.7491
Isradipine Metabolite (3,5-Pyridinedicarboxylic acid, 4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-, mo	2.3331	0.0002
I-Urobilin	0.0012	1.7491
Jamaicamide C	1.0000	1.0000
JP104	1.0000	1.0000
JWH 018 6-methoxyindole analog	0.0008	1.7494
JWH 200	1.0000	1.0000
Kaempferol 3-(2^^-(E)-p-coumaroyl-6^^-acetylglucoside)	0.0008	1.7494
Kalbreclasine	1.0000	1.0000
Kalbreclasine -1.498	2.3320	0.0010
Kanokoside C	2.3322	0.0008
Kanokoside C -1.0735	0.0007	1.7495
(-)-Kanshone A	1.0000	1.0000
KAPA	1.0000	1.0000
Karanjachromene	1.0000	1.0000
Karwinskione	0.0003	1.7498
Khellin	1.0000	1.0000
Kni 102	1.9691	0.2732
Kni 102 -1.4572856	0.0001	1.7499
Kreysigine	1.0000	1.0000
Kurilensoside J	1.0000	1.0000
Kurilensoside J -1.8994999	1.0000	1.0000
Kurilensoside J -2.531	1.0000	1.0000
Kurilensoside J -3.255	1.0000	1.0000
Kurilensoside J -3.256	1.0000	1.0000
L-365260	1.0000	1.0000
L-365260 -0.98875004	1.0000	1.0000
L-365260 -1.024	1.0000	1.0000
L-4-Hydroxy-3-methoxy-a-methylphenylalanine	1.0000	1.0000
Lactone of PGF-MUM	1.0000	1.0000
L-Alanine, N-propyl-	1.0000	1.0000
L-alpha-Aspartyl-L-hydroxyproline	0.2827	1.5380
L-alpha-glutamyl-L-hydroxyproline	1.6827	0.4880
L-alpha-glutamyl-L-hydroxyproline -6.05	1.0000	1.0000
lambda Isostearic acid	1.2774	0.7919
lambda Isostearic acid -1.111125	2.3321	0.0009
Lamioside	1.0000	1.0000
Lamioside -0.912	1.0000	1.0000
Lanceotoxin A	0.0005	1.7496
Lanceotoxin A -1.71	0.0003	1.7498
Lanceotoxin B	0.0002	1.7499
Lanceotoxin B -2.429	0.0004	1.7497
Lanceotoxin B -2.6065001	2.3328	0.0004
Lanceotoxin B -2.924	0.0010	1.7493
Landomycin D	1.0000	1.0000
Lankacidin C	1.0000	1.0000
Lathyrine	0.0006	1.7496
Lathyrine -5.696	2.3318	0.0012
Laurencione diacetate	0.0001	1.7499
Laurencione diacetate -1.407	1.0000	1.0000
Lauryl hydrogen sulfate	0.6311	1.2767
Lauryl hydrogen sulfate -1.11	1.0000	1.0000
Lauryl hydrogen sulfate -2.102	1.0000	1.0000
Lauryl hydrogen sulfate -2.4088	0.0003	1.7498
L-beta-aspartyl-L-alanine	0.3117	1.5163
L-beta-aspartyl-L-alanine -2.2725	0.3717	1.4713
L-beta-aspartyl-L-alanine -2.31	1.0000	1.0000
LDS-751	1.0000	1.0000
Leu Ala	1.0000	1.0000
Leucyl-leucine	1.0000	1.0000
Leucyl-leucine -5.76	1.0000	1.0000
Leukotriene E4 methyl ester	2.3316	0.0013
Leukotriene F4	0.0001	1.7499
Leukotriene F4 -1.583	1.0000	1.0000
Leupeptin	0.0013	1.7490
Leupeptin -1.479	2.3321	0.0009
Leu-Phe-OH	1.0000	1.0000
Leu Tyr Trp	1.0991	0.9256
Levoamine (Chloramphenicol D base)	1.0000	1.0000
LFM-A13	1.0000	1.0000
L-glycyl-L-hydroxyproline	0.7384	1.1962
L-Homocysteine sulfonic acid	2.3316	0.0013
L-Homoserine lactone	1.8118	0.3911
L-Homoserine lactone -5.675	1.0000	1.0000
L-Homotyrosine	1.0000	1.0000
L-Iditol	1.0000	1.0000
Limonoate	1.0000	1.0000
Linalyl diphosphate	1.0000	1.0000
Linderalactone	1.0000	1.0000
Lipoxin C4	1.0000	1.0000
Lipoxin E4	0.0003	1.7498
Lipoxin E4 -2.373	2.3322	0.0008
Liquiritigenin	0.3685	1.4737
Lisuride	1.0000	1.0000
Lisuride -0.8995	0.0006	1.7495
lithocholic acid sulfate	0.7999	1.1501
lithocholic acid sulfate -1.1495	0.0013	1.7490
lithocholic acid sulfate -1.176	0.0012	1.7491
lithocholic acid sulfate -1.3424	1.0000	1.0000
L-Lyxonate	0.0006	1.7495
L-Mimosine	0.0010	1.7492
L-Olivosyl-oleandolide	1.0000	1.0000
L-Olivosyl-oleandolide -1.337	1.0000	1.0000
Lophotoxin	1.0000	1.0000
Loroxanthin ester/ Loroxanthin dodecenoate	2.3323	0.0008
L-prolyl-L-glycine	1.0000	1.0000
L-threo-3-Methylmalate	2.3326	0.0005
Luliconazole	1.0000	1.0000
Lunarine	0.0014	1.7490
L-Urobilin	0.0001	1.7500
L-Urobilin -1.5023334	2.0421	0.2184
L-Urobilin -1.569	1.0000	1.0000
L-Urobilin -5.948636	0.0004	1.7497
L-Urobilinogen	1.2714	0.7965
L-Urobilinogen -2.1114998	1.0000	1.0000
Lusitanicoside	1.0000	1.0000
Luteolin 5,3^-dimethyl ether	1.0000	1.0000
Luteolin 5,3^-dimethyl ether -2.235	1.0000	1.0000
LY364947	1.0000	1.0000
Lys Arg Arg	0.9118	1.0662
Lys His Thr	2.3332	0.0001
Lys Lys Trp	2.3327	0.0005
Lys Lys Trp -1.3388147	1.1357	0.8982
Lys Phe Gln	2.3328	0.0004
Lys Thr His	1.0000	1.0000
Machaerol C	1.0000	1.0000
Maculosine	0.0006	1.7495
Madecassic Acid	1.0000	1.0000
Magnoshinin	1.2136	0.8398
Mahuannin D	1.0000	1.0000
Makisterone A	0.6298	1.2776
Makisterone A -1.456	2.3315	0.0014
Maleic hydrazide	0.0001	1.7500
Mallotophenone	0.0010	1.7492
Malvidin 3-caffeylrutinoside-5-glucoside	1.0000	1.0000
Malvidin 3-O-(6-O-(4-O-caffeoyl-alpha-rhamnopyranosyl)-beta-glucopyranoside)	1.0000	1.0000
Malyngamide T	0.9657	1.0257
m-Aminophenol	1.0000	1.0000
m-Aminophenol -3.897	1.0000	1.0000
Mannosyl-1beta-phosphomycoketide C34	2.3316	0.0013
Maximaisoflavone H	1.0000	1.0000
Mayolene-18	1.0000	1.0000
MC-5127	2.3325	0.0006
m-Chlorophenylbiguanide	0.3834	1.4625
Mecarbinzid	2.3329	0.0004
Mecarbinzid -1.2121668	0.0009	1.7493
Mefloquine	0.0009	1.7494
MeIQ	1.0000	1.0000
Melampodin A	0.0006	1.7495
Melampodin A -1.45	0.0010	1.7492
Melezitose	1.0000	1.0000
Melezitose -6.32	1.0000	1.0000
(-)-menthyl beta-D-glucoside	0.0005	1.7497
Mephenesin	0.0000	1.7500
Mephenesin -1.5735	1.0000	1.0000
Mequitazine	0.5581	1.3314
Mequitazine -3.077875	0.7638	1.1771
Mequitazine -3.583143	0.3472	1.4896
Mequitazine -3.7196665	0.0003	1.7498
Merphalan	2.3327	0.0005
Mesobilirubinogen	1.0012	0.9991
Mesoporphyrin IX	0.0002	1.7498
meso-Tartaric acid	1.1308	0.9019
Metalaxyl-M	0.7482	1.1888
Metalaxyl-M -0.98	1.0000	1.0000
Met Asn His	2.3332	0.0001
Met-Asn-OH	1.0000	1.0000
Metazachlor	0.0012	1.7491
Met Cys Asn	1.0000	1.0000
Met-Gly-OH	2.3327	0.0005
Methanesulfonic acid	2.3328	0.0004
?methasone valerate	1.0000	1.0000
Methasulfocarb	2.3329	0.0004
Methazolamide	1.0000	1.0000
Methazole	1.0000	1.0000
Methdilazine	1.0000	1.0000
Methenolone	2.3329	0.0003
Met His Met	1.0000	1.0000
Met His Met -5.555	1.0000	1.0000
Methitural	2.3332	0.0001
Methyl 6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-m-toluate	1.0000	1.0000
methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate	0.4308	1.4269
methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate	1.0000	1.0000
methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate -0.84099996	1.0000	1.0000
methyl 8-[3,5-epidioxy-2-(3-hydroperoxy-1-pentenyl)-cyclopentyl]-octanoate -0.96	1.0000	1.0000
Methyl acetate	2.3333	0.0000
Methyl acetate -1.895	1.0000	1.0000
Methyl Gamboginate	1.0000	1.0000
Methyl Parathione	1.0000	1.0000
Methylprednisolone succinate	1.0000	1.0000
Methylsuccinic acid	0.9005	1.0746
Met-Ile-OH	1.0000	1.0000
Met Ser Met	1.0000	1.0000
Met Trp	0.0005	1.7496
Metyrapol	1.0000	1.0000
MG(0:0/18:0/0:0)	1.0930	0.9302
MG(0:0/18:4(6Z,9Z,12Z,15Z)/0:0)	2.3326	0.0005
MG(0:0/20:3(8Z,11Z,14Z)/0:0)	0.0009	1.7493
MG(0:0/20:3(8Z,11Z,14Z)/0:0) -1.17	0.0009	1.7494
MG(16:0/0:0/0:0)[rac]	0.0008	1.7494
MG(16:1(9Z)/0:0/0:0)	0.0009	1.7493
MGDG(18:1(9Z)/18:1(9Z))	1.0000	1.0000
Miconazole	1.9213	0.3090
Microlenin	0.7678	1.1741
Microlenin -1.114389	1.0633	0.9525
MID1766:5-ethyl-5-(pentan-2-yl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-	0.0003	1.7498
MID41953:(6RS)-22-hydroxy-23,24,25,26,27-pentanorvitamin D3 6,19-sulfur dioxide adduct / (6RS)-22-hy	1.0135	0.9899
MID42017:26,26,26,27,27,27-hexafluoro-25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin D3 / 26,26,26,	1.0000	1.0000
MID42019:26,26,26,27,27,27-hexafluoro-25-hydroxy-23,23,24,24-tetradehydrovitamin D3 / 26,26,26,27,27	2.3329	0.0003
MID42085:(6RS)-6,19-epidioxy-24,24-difluoro-25-hydroxy-6,19-dihydrovitamin D3 / (6RS)-6,19-epidioxy-	1.0000	1.0000
MID42131:(23S,25R)-1?,25-dihydroxyvitamin D3 26,23-lactol / (23S,25R)-1?,25-dihydroxycholecalciferol	1.0000	1.0000
MID42321:1?-hydroxy-22-(3-methylphenyl)-23,24,25,26,27-pentanorvitamin D3 / 1?-hydroxy-22-(3-methylp	0.0006	1.7496
MID42329:(22S)-1?,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tetradehydrovitamin D3 / (22S)-1?,22,2	1.0000	1.0000
MID42439:1?-hydroxy-23-[3-(1-hydroxy-1-methylethyl)phenyl]-22,22,23,23-tetradehydro-24,25,26,27-tetr	1.0000	1.0000
MID42477:1?,25-dihydroxy-2?-(3-hydroxypropoxy)-19-norvitamin D3 / 1?,25-dihydroxy-2?-(3-hydroxypropo	0.0003	1.7498
MID42477:1?,25-dihydroxy-2?-(3-hydroxypropoxy)-19-norvitamin D3 / 1?,25-dihydroxy-2?-(3-hydroxypropo -1.2555	1.0000	1.0000
MID42519:1?-hydroxy-18-(4-hydroxy-4-methyl-2-pentynyloxy)-23,24,25,26,27-pentanorvitamin D3 / 1?-hyd	0.0006	1.7495
MID73229:(1aalpha,2beta,3alpha,11calpha)-1a,2,3,11c-Tetrahydro-6,11-dimethylbenzo[6,7]phenanthro[3,4	1.0000	1.0000
MID84159:26-O-beta-D-glucopyranosyl-3beta,26-dihydroxy-25(R)-furosta-5,20(22)-dien-3-O-alpha-L-rhamn	1.0000	1.0000
Millettin	1.0000	1.0000
Milrinone	0.0008	1.7494
Minabeolide-8	1.1553	0.8835
Minosaminomycin	1.3486	0.7386
Mirasan	0.9879	1.0091
Mirasan -1.356	1.0000	1.0000
Mitragynine	1.0000	1.0000
Mivacurium Metabolite (Isoquinolinium, 1,2,3,4-tetrahydro-2-(3-hydroxypropyl)-6,7-dimethoxy-2-methyl	2.3319	0.0011
MK 0457	0.0002	1.7499
MK826	1.0000	1.0000
Moexipril	2.3327	0.0005
Mollupentin	1.0000	1.0000
Mometasone Metabolite (Pregna-1,4-diene-3,20-dione, 9,21-dichloro-6,11,17-trihydroxy-16-methyl-, (6a	1.0000	1.0000
monodesmethyl chlorpheniramine	1.0000	1.0000
Monomethyl sulfate	1.0000	1.0000
Monomethyl sulfate -1.109	1.0000	1.0000
Mono-N-depropylprobenecid	1.0000	1.0000
Montanin	0.0009	1.7493
MRE-269	1.4504	0.6622
MRE-269 -1.2697144	1.4885	0.6336
MRE-269 -1.315	2.3329	0.0004
m-Trifluoromethylhippuric acid	0.9947	1.0040
Multifidol	0.5690	1.3232
Multifidol -1.2563999	1.0000	1.0000
Mycalamide A	2.3329	0.0003
Myclozolin	0.7789	1.1659
Mycophenolic Acid	1.0000	1.0000
Myristic Acid Alkyne	1.0000	1.0000
Myristic Acid Alkyne -1.2988571	0.0011	1.7492
Myristic Acid ethyl ester	1.4654	0.6510
N-(2,3-Dihydroxybenzoyl)-L-serine	0.0010	1.7492
N2-Acetyl-L-aminoadipate	0.7934	1.1549
N2-Acetyl-L-aminoadipate -6.0755	0.0004	1.7497
N2-(D-1-Carboxyethyl)-L-lysine	1.0000	1.0000
N2-(D-1-Carboxyethyl)-L-lysine -6.521	1.0000	1.0000
N2,N5-Dibenzoyl-L-ornithine	0.0006	1.7496
N2,N5-Dibenzoyl-L-ornithine -2.098	0.0008	1.7494
N,6-O-Disulfo-D-glucosamine	0.7931	1.1552
N,6-O-Disulfo-D-glucosamine -1.6922382	0.8971	1.0771
N-(6-Oxo-6H-dibenzo[b,d]pyran-3-yl)maleamic acid	0.0008	1.7494
Nabam	0.0007	1.7495
N-Acetyl-9-O-lactoylneuraminic acid	1.0000	1.0000
N-Acetyl-L-2-amino-6-oxopimelate	0.0010	1.7493
N-Acetyl-leu-leu-tyr-amide	2.3327	0.0005
N-Acetyl-L-glutamic acid	2.3319	0.0011
N-Acetylmannosamine	1.0000	1.0000
N-Acetylsulfadiazine	1.0000	1.0000
N-Acetylvanilalanine	1.0000	1.0000
Nafenopin glucuronide	2.3327	0.0005
Nalbuphine-6-glucuronide	1.0000	1.0000
N(alpha)-gamma-L-Glutamylhistamine	0.0010	1.7492
N(alpha)-gamma-L-Glutamylhistamine -3.49	1.0000	1.0000
Naphthalic anhydride	1.0000	1.0000
Nap-Nap-OH	1.0000	1.0000
NBD-FTY720 phenoxy	1.2626	0.8031
N-Benzylformamide	1.0000	1.0000
n-Butyl-2-cyanoacrylate	0.0012	1.7491
N-Desmethyltolmetin	0.0010	1.7493
N-D-Glucosylarylamine	1.0000	1.0000
N-Didesethylquinagolide sulfate	1.0000	1.0000
N-D-Ribosylpurine	1.1527	0.8855
N-D-Ribosylpurine -2.4475	1.2930	0.7803
N-D-Ribosylpurine -2.468	0.0012	1.7491
N-D-Ribosylpurine -2.6238	0.3058	1.5206
N-D-Ribosylpurine -2.9313333	0.0002	1.7498
N-D-Ribosylpurine -3.302	0.0009	1.7493
Nebramycin factor 5^	1.0000	1.0000
Nefazodone	1.0000	1.0000
Neosakuranin	1.0560	0.9580
Neosaxitoxin	1.0000	1.0000
N-Feruloylglycine	2.3322	0.0009
N-Hydroxy-L-phenylalanine	1.5524	0.5857
Nigakilactone M	0.0005	1.7496
Nimustine	2.3315	0.0014
Nimustine -5.713	1.0000	1.0000
Niridazole	2.3327	0.0005
N-isovalerylglycine	0.0004	1.7497
Nithiazide	0.0002	1.7498
Nitrilotriacetic acid	1.0000	1.0000
Nitroprusside	1.5180	0.6115
Nitrotyrosine	1.0000	1.0000
Nitrotyrosine -0.7335	0.0010	1.7493
Nitrotyrosine -2.313	1.0000	1.0000
Nitrovin	2.3327	0.0004
Nitrovin -3.603	1.0000	1.0000
N-Methylanthranilic Acid	0.0001	1.7500
N-Methylanthranilic Acid -0.859	0.0005	1.7496
N-Methylanthranilic Acid -2.37	1.0000	1.0000
N-methylundec-10-enamide	0.9719	1.0211
N-Monodesmethyldiltiazem	1.0000	1.0000
N,N^-bis(2-chloroethyl)- Urea (Carmustine Metabolite)	1.0000	1.0000
N,N-Dihydroxy-L-tyrosine	1.0000	1.0000
N-Nitrosoguvacine	1.0000	1.0000
N-Nitrosoguvacine -2.218	1.0000	1.0000
N-Nitrosoproline	0.3488	1.4884
N-Nitrosoproline -1.4154999	0.0003	1.7498
Nocardicin B	1.0000	1.0000
N,O-Didesmethylverapamil	0.0004	1.7497
Nonate	0.6432	1.2676
Nonate -1.7033333	0.0001	1.7499
Norbormide	1.0000	1.0000
Norepinephrine sulfate	1.0000	1.0000
N-ornithinyl-35-aminobacteriohopane-32,33,34-triol	1.5023	0.6233
NPC	2.3330	0.0002
n-Propyl gallate	1.0000	1.0000
NS-102	1.0000	1.0000
(N-Sulfoindol-3-yl)methylglucosinolate	1.0000	1.0000
NU 7026	0.0007	1.7495
Nystatin A1	1.0000	1.0000
O-Acetylhomoserine	2.3332	0.0001
o-Benzosemiquinone	0.0006	1.7496
o-Hydroxyatorvastatin (Glucoronide_2)	0.0007	1.7495
Okanin	1.0000	1.0000
Olanzapine	2.1273	0.1545
Olanzapine -3.569	1.0000	1.0000
Olanzapine -3.5884998	1.3605	0.7296
Oligomycin B	1.0000	1.0000
omega-Carboxy-N-acetyl-LTE4	1.7190	0.4607
omega-Carboxy-N-acetyl-LTE4 -1.1268333	0.0001	1.7499
Onnamide A	1.0000	1.0000
Ophiopogonin B	1.0000	1.0000
Orotidine	0.9668	1.0249
Orotidine -1.119	1.0000	1.0000
Orotidine -2.288	0.0002	1.7499
Orthoform	1.0000	1.0000
Otonecine	1.0000	1.0000
Ouabain	1.0000	1.0000
Ouabain -1.9	1.0000	1.0000
Oxaloglutarate	1.0000	1.0000
Oxaloglutarate -2.0813334	1.0000	1.0000
Oxidized dinoflagellate luciferin	0.0014	1.7490
Oxidized Photinus luciferin	0.0011	1.7492
Oxmetidine	1.0000	1.0000
P1,P2-Bis(5^-adenosyl) triphosphate	1.0000	1.0000
PA(19:3(10Z,13Z,16Z)/0:0)	1.0000	1.0000
PA(20:1(11Z)/0:0)	1.0000	1.0000
PA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:5(5Z,8Z,11Z,14Z,17Z))	1.3078	0.7692
Paeonilactone A	1.0000	1.0000
Paeonilactone A -1.278	1.0000	1.0000
Paeonilactone C	1.0000	1.0000
Paeonolide	1.0000	1.0000
Palisadin B	1.0000	1.0000
Pandaroside A	1.0000	1.0000
Pandaroside A -1.4645	1.0000	1.0000
Pantetheine	2.3329	0.0003
Pantothenic Acid	0.5604	1.3297
Pantothenic Acid -2.475	1.0000	1.0000
Patuletin 3-rhamnoside-7-(3^^^,4^^^-diacetylrhamnoside)	0.2820	1.5385
Patulin	0.0008	1.7494
Patulin -1.6636667	0.0007	1.7495
p-Cresol sulfate	0.0001	1.7499
p-Cresol sulfate -1.167	1.0000	1.0000
p-Cresol sulfate -2.4483335	1.0000	1.0000
PD 98059	1.0000	1.0000
PE(16:0/0:0)	2.3321	0.0009
PE(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(7Z,10Z,13Z,16Z,19Z))	1.4421	0.6684
Pectenotoxin 1	1.0000	1.0000
pedilstatin	0.8086	1.1435
pedilstatin -0.96036357	0.9856	1.0108
Pelargonyl acetic acid	2.3326	0.0006
Pendimethalin	1.0000	1.0000
Penicillic acid	1.0000	1.0000
Pentadecyl oleate	0.0005	1.7496
Pentetic acid	0.0005	1.7496
Perfoliatumin B	1.0000	1.0000
Perfoliatumin B -5.613	1.0000	1.0000
Perindoprilat lactam A	1.0000	1.0000
Perindoprilat lactam A -1.6065	1.0000	1.0000
Perlolyrine	1.0000	1.0000
Permethrin	1.0000	1.0000
PF-622	1.0000	1.0000
PG(14:0/0:0)	1.0000	1.0000
PG(14:0/0:0)[U]	1.0000	1.0000
PG(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)	2.3318	0.0011
PG(22:4(7Z,10Z,13Z,16Z)/18:2(9Z,12Z))	1.0000	1.0000
PGD2-dihydroxypropanylamine	0.0003	1.7498
PGD2-dihydroxypropanylamine -1.5306667	1.0000	1.0000
PGD2-dihydroxypropanylamine -1.836	2.3328	0.0004
PGE1-EA	1.0000	1.0000
PGG2	2.3325	0.0006
PGI2-EA	1.5876	0.5593
PG(O-16:0/13:0)	1.0000	1.0000
PG(O-16:0/20:2(11Z,14Z))	2.3315	0.0014
PG(O-16:0/20:2(11Z,14Z)) -1.3383572	1.7692	0.4231
PG(O-18:0/20:5(5Z,8Z,11Z,14Z,17Z))	1.0000	1.0000
PG(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z))	1.0000	1.0000
PG(P-20:0/14:0)	1.0000	1.0000
Phe Gln Glu	1.2790	0.7908
Phe Ile	1.0000	1.0000
Phenisopham	1.0000	1.0000
Phenmedipham	0.0006	1.7495
Phenyl acetate	0.0002	1.7498
Phenyl acetate -0.788	1.0000	1.0000
Phenyl acetate -1.201	0.0010	1.7493
Phenyl acetate -1.2441666	0.5399	1.3450
Phenyl beta-D-glucopyranoside	1.0000	1.0000
Phenylbutazone glucuronide	1.0000	1.0000
Phenyl glucuronide	1.0000	1.0000
Phenyl glucuronide -1.32875	0.9053	1.0710
Phenyl glucuronide -1.4233333	1.0000	1.0000
phenylglycol 3-O-sulfate	1.1743	0.8693
Phe Phe Arg	1.0000	1.0000
Phe Phe Ile	2.3329	0.0003
Phe Tyr Ile	0.4582	1.4063
Phorate	1.4789	0.6409
Phorate -2.176	2.3325	0.0006
Phorate -2.203	2.3330	0.0002
Phosphatidyl glycerol	1.0000	1.0000
Phosphoenol-4-deoxy-3-tetrulosonate	1.0000	1.0000
Phosphoribosylamine	1.0000	1.0000
Phosphoribosylamine -1.6001999	1.2925	0.7806
Phoxim	1.0260	0.9805
Phoxim -1.0652499	1.0000	1.0000
Phoxim -1.1015	1.2000	0.8500
P-Hydroxydesmethylgliquidone	1.0000	1.0000
p-Hydroxyfelbamate	1.0000	1.0000
p-Hydroxyfelbamate -1.768	1.0000	1.0000
p-Hydroxygliquidone	1.0000	1.0000
p-Hydroxyphenylacetothiohydroximate	0.0004	1.7497
p-Hydroxyphenylacetothiohydroximate -1.517	1.0000	1.0000
p-Hydroxyphenylacetothiohydroximate -4.064	0.0005	1.7496
Physovenine	0.0004	1.7497
phytanoyl-Coenzyme A	1.0000	1.0000
Phytuberin	0.9266	1.0550
Phytuberin -1.1075332	0.9922	1.0058
Phytuberin -2.395	0.0007	1.7495
Phytuberin -2.4895	1.0000	1.0000
PI-103	1.0000	1.0000
PI(13:0/21:0)	0.0006	1.7496
PI(13:0/21:0) -1.525	1.0000	1.0000
PI(13:0/21:0) -1.8355001	2.3318	0.0012
PI(16:0/18:2(9Z,12Z))	1.0000	1.0000
PI(17:1(9Z)/0:0)	1.0000	1.0000
PI(19:0/0:0)	1.0000	1.0000
PI(20:0/0:0)	1.0000	1.0000
PI(20:4(5Z,8Z,11Z,14Z)/0:0)	1.0000	1.0000
PI(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)	1.0000	1.0000
PI(22:0/18:3(9Z,12Z,15Z))	0.9920	1.0060
PI(22:2(13Z,16Z)/0:0)	0.0001	1.7499
Picein	0.0002	1.7498
Picolinic acid	1.3279	0.7541
Picrasin C	1.0000	1.0000
Pindone	0.0005	1.7496
Pinnasterol	1.0000	1.0000
PIP(16:1(9Z)/18:0)	1.0000	1.0000
PI(P-18:0/0:0)	0.0004	1.7497
PIP(18:0/16:0)	1.0000	1.0000
PIP(20:2(11Z,14Z)/16:0)	1.0000	1.0000
Piplartine	1.0000	1.0000
Pivalic acid	1.0000	1.0000
p-Nitrophenyl-O-ethyl ethylphosphonate	1.0000	1.0000
p-[N-Propyl-N-(2-carboxyethyl)sulfamoyl]benzoic acid	2.3318	0.0012
Podecdysone B	1.0000	1.0000
Poly-g-D-glutamate	1.0000	1.0000
Polygonolide	1.6482	0.5138
Pongamoside C	1.0000	1.0000
Populin	0.7676	1.1743
Populin -1.6078182	0.0002	1.7499
Postin	1.0000	1.0000
p-Phenetidine	1.0000	1.0000
p-Phenetidine -2.2392502	1.0000	1.0000
p-Phenetidine -2.8149998	1.0000	1.0000
p-Phenetidine -3.074	1.0000	1.0000
p-Phenetidine -3.722	1.0000	1.0000
Prasterone sulfate	1.0000	1.0000
Prasterone sulfate -0.908	0.9143	1.0643
Precorrin 1	1.0000	1.0000
Precorrin 1 -6.5553336	1.0000	1.0000
Pregna-4,16-diene-3,11,20-trione	1.2230	0.8328
Pregna-4,16-diene-3,11,20-trione -1.1098	1.0000	1.0000
Pregna-4,16-diene-3,11,20-trione -2.0986874	0.9442	1.0418
Pregna-4,16-diene-3,11,20-trione -2.40952	0.9413	1.0440
Pregnanolone sulfate	1.0000	1.0000
Prekinamycin	1.0000	1.0000
Premithramycin A2^	1.0000	1.0000
Prenyl-L-cysteine	1.0000	1.0000
Proacacipetalin	1.0000	1.0000
Pro His Pro	1.0000	1.0000
Promacyl	1.0000	1.0000
Propafenone glucuronide	1.0000	1.0000
Propane, 1,1,1,3,3-pentafluoro-2-(fluoromethoxy)-3-methoxy- (Compound B)	1.0000	1.0000
Propane, 1,1,1,3,3-pentafluoro-2-(fluoromethoxy)-3-methoxy- (Compound B) -1.8745	1.0000	1.0000
Propanil	0.0003	1.7498
Propanil -2.264	2.3315	0.0014
Propiconazole	1.0000	1.0000
Propoxur	0.0005	1.7496
Pro Pro Arg	0.0001	1.7499
Pro Pro Met	0.0008	1.7494
Proscillaridin A	0.0001	1.7499
Proscillaridin A -0.99600005	1.0000	1.0000
Prosolanapyrone III	1.0000	1.0000
Protionamide	0.0006	1.7495
Protionamide sulfoxide	1.0000	1.0000
protoporphyrin IX	1.0000	1.0000
protoporphyrin IX -0.924	0.0012	1.7491
Pro Trp Gly	1.0000	1.0000
Pro Trp Gly -2.132	1.0000	1.0000
Pro Trp Met	1.0000	1.0000
Pro Trp Met -1.372	1.0000	1.0000
PS(16:0/0:0)	1.0000	1.0000
PS(18:1(9Z)/0:0)[U]	1.0000	1.0000
PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))	1.0000	1.0000
Pseudouridine	0.8505	1.1121
Pseudouridine -2.276	0.0001	1.7499
PS(O-18:0/17:0)	1.0000	1.0000
PtdIns-(4,5)-P2-fluorescein	1.0000	1.0000
Pterine	0.0008	1.7494
Pterosterone	2.3327	0.0005
Pterosterone -1.2585	1.0000	1.0000
Pterosterone -1.836	1.0000	1.0000
Ptilosaponoside B	1.0000	1.0000
Ptilosaponoside B -2.6065001	2.3327	0.0005
Ptilosaponoside B -3.2535	1.0000	1.0000
Ptilosteroid A	1.7779	0.4166
Ptilosteroid B	1.1160	0.9130
Ptilosteroid C	0.8456	1.1158
Ptilosteroid C -1.047	2.3320	0.0010
Pubescenol	1.0000	1.0000
Pymetrozine	1.0000	1.0000
Pyrazinamide	1.0000	1.0000
Pyrazosulfuron	2.3332	0.0001
Pyributicarb	1.0000	1.0000
Pyrimethamine-1-N-Oxide	0.0003	1.7497
Pyrimethamine-3-N-Oxide	0.0005	1.7496
Pyrithiobac	0.4550	1.4087
Quercetagetin 5,6,7,3^,4^-pentamethyl ether	1.0000	1.0000
Quercetagetin hexamethyl ether	0.0005	1.7496
Quercetin 3-(2^^-galloylrhamnoside)	1.0000	1.0000
Quercetin 3-glucuronide-3^-sulfate	1.0000	1.0000
Quetiapine	1.0000	1.0000
Quetiapine -1.9518	0.0005	1.7496
Quinagolide glucuronide	1.0000	1.0000
Quinidine-10,11-dihydrodiol	1.0000	1.0000
Quinol glucuronide	0.0006	1.7495
Quinoline-3-carboxamides	1.4476	0.6643
Quizalofop	0.0007	1.7495
R207910	1.0000	1.0000
(R)-2,3-Dihydroxypropane-1-sulfonate	1.0000	1.0000
(R)-2,3-Dihydroxypropane-1-sulfonate -1.015	2.3331	0.0002
(R)-2,3-Dihydroxypropane-1-sulfonate -1.256	1.0000	1.0000
(R)-2,3-Dihydroxypropane-1-sulfonate -2.2194	2.3333	0.0000
(R)-(+)-2-Pyrrolidone-5-carboxylic acid	1.0404	0.9697
Radicicol	1.0000	1.0000
Ranunculin	1.0000	1.0000
Ranunculin -2.1634998	1.0000	1.0000
Raucaffricine	0.0011	1.7492
Red chlorophyll catabolite	1.0619	0.9536
Rehmaionoside C	0.9837	1.0122
Repaglinide	1.0000	1.0000
Repin	1.0000	1.0000
Rescinnamine	1.0000	1.0000
Rescinnamine -2.868	1.0000	1.0000
Rescinnamine -2.9115	0.0005	1.7496
Resiniferatoxin	0.0010	1.7492
RG-14620	1.0000	1.0000
Rhipocephalin	0.0004	1.7497
Rhipocephalin -1.191	0.0006	1.7495
(R)-(Homo)3-citrate	0.0007	1.7494
Ribonic acid	1.2924	0.7807
Rishitin	0.8559	1.1081
Rishitin -1.1070454	1.7067	0.4700
Risperidone	1.5989	0.5508
Risperidone -1.016	0.0000	1.7500
Ritanserin	1.0000	1.0000
(R)-Lactate	0.0004	1.7497
(R)-Lactate -2.9004	0.0003	1.7498
(R)-Malate	2.3323	0.0008
Ro 31-7549	1.0000	1.0000
Robustin methyl ether	1.0000	1.0000
Rosavin	1.2914	0.7814
Rosavin -0.967	1.0000	1.0000
Rosmarinine	0.0010	1.7493
(S)-2-Ethyl-3-hydroxypropionic acid	1.0000	1.0000
(S)-ACPA	2.3333	0.0000
(S)-ACPA -0.738	0.0004	1.7497
Salicin	1.9277	0.3043
Salicyluric acid	1.0000	1.0000
Salvarsan	0.0013	1.7490
(-)-Salvisyriacolide	1.0000	1.0000
Sarin	0.0011	1.7492
Sarmentoside B	2.3324	0.0007
Sarmentosin epoxide	1.9595	0.2804
Sarmentosin epoxide -6.139	1.0000	1.0000
Sarothralin	1.0000	1.0000
SB 216763	0.0009	1.7493
(S)-beta-Methylindolepyruvate	1.0000	1.0000
Scandoside methyl ester	1.0000	1.0000
Sciadopitysin	2.3316	0.0013
Scopolin	1.7802	0.4148
Scutellarein 4^-methyl ether	0.0006	1.7495
Scutellarein 4^-methyl ether -2.158	1.0000	1.0000
Se-Adenosylselenohomocysteine	0.0005	1.7496
Se-Adenosylselenohomocysteine -2.7955	1.0000	1.0000
Secnidazole	1.0000	1.0000
Secogalioside	0.0001	1.7499
Secogalioside -0.94873327	0.6880	1.2340
sec-o-Glucosylhamaudol	2.3322	0.0008
sec-o-Glucosylhamaudol -1.274	1.0000	1.0000
sec-o-Glucosylhamaudol -1.5055002	1.0000	1.0000
sec-o-Glucosylhamaudol -1.6665001	0.0002	1.7499
sec-o-Glucosylhamaudol -2.069	1.0000	1.0000
sec-o-Glucosylhamaudol -2.092	1.0000	1.0000
sec-o-Glucosylhamaudol -2.1016667	0.0013	1.7490
sec-o-Glucosylhamaudol -3.1729999	1.0000	1.0000
Seleno-L-methionine	0.0002	1.7499
Ser-Ala-OH	1.0882	0.9339
Ser-Ala-OH -2.709	1.0000	1.0000
Ser Arg	0.0004	1.7497
Ser-Asp-OH	1.9275	0.3044
Ser-Asp-OH -2.391	2.3319	0.0011
Ser-Gly-OH	1.0000	1.0000
Ser His His	0.0009	1.7493
Sericetin Diacetate	1.0000	1.0000
Ser-Met-OH	2.3328	0.0004
Ser-Ser-OH	1.0000	1.0000
Ser-Ser-OH -2.1706667	2.3329	0.0003
Ser-Ser-OH -2.526	2.3328	0.0004
Ser-Ser-OH -2.6598332	0.0001	1.7499
Ser-Ser-OH -2.9201999	1.4676	0.6493
Ser-Ser-OH -3.234	1.0000	1.0000
Ser-Ser-OH -3.3636665	2.3329	0.0004
Ser-Thr-OH	1.0000	1.0000
Sertraline	1.0000	1.0000
S-Formylmycothiol	0.0006	1.7496
Shanzhiside	1.0000	1.0000
Shihunine	0.4460	1.4155
Shihunine -3.577	0.0003	1.7497
Shihunine -4.832	1.0000	1.0000
Silver sulfadiazine	2.3315	0.0014
Silver sulfadiazine -1.604	1.0000	1.0000
Simplexin	1.0000	1.0000
Simvastatin-6^-carboxylic acid	0.0002	1.7499
Sinapic acid	1.0000	1.0000
Sinapic acid -1.259	1.0000	1.0000
S-Methyl-5-thio-D-ribose 1-phosphate	2.3329	0.0003
(S)-N-[3-(3,4-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolyl]-(S)-alanine	2.3327	0.0005
SN38 glucuronide	0.0005	1.7497
sn-3-O-(geranylgeranyl)glycerol 1-phosphate	1.0000	1.0000
Solasonine	1.0000	1.0000
Sophoracoumestan A	1.0000	1.0000
Soraphen O	0.0005	1.7496
S-(Phenylacetothiohydroximoyl)-L-cysteine	1.0000	1.0000
Spirolaurenone	1.1437	0.8922
Spirolaurenone -2.211	1.0000	1.0000
(-)-Spongiane-15,16-diol	1.0000	1.0000
Spongipregnoloside C	1.0000	1.0000
SQDG(16:0/16:1(13Z))	0.0014	1.7490
ST638	1.0000	1.0000
Staurosporine	2.3317	0.0012
Stealthin C	1.0000	1.0000
Steryl sulfate	1.0000	1.0000
Steryl sulfate -1.1473333	0.0003	1.7497
stigmast-5-en-3beta-ol 3-0-beta-D-glucopyranoside	1.0000	1.0000
Stigmatellin A	1.0000	1.0000
Stigmatellin A -0.969	1.0000	1.0000
Succinic acid	2.1708	0.1219
Succinic anhydride	0.5101	1.3674
Succinic anhydride -1.8392501	2.3332	0.0001
Sucralose	0.2172	1.5871
Sucralose -1.429	1.0000	1.0000
Sudan Red 7B	1.8041	0.3969
Sulfacetamide	0.0007	1.7494
Sulfacetamide -2.8153334	1.0000	1.0000
Sulfacetamide -2.921	0.0003	1.7498
Sulfamerazine	1.0000	1.0000
Sulfanilamide	1.0000	1.0000
Sulfaphenazole	1.1473	0.8895
Sulfaphenazole -1.0698388	1.0163	0.9877
Sulfentrazone	1.0000	1.0000
Sulfinpyrazone sulfone	1.0000	1.0000
Sulfoglycolithocholate	1.0000	1.0000
Sulfuric acid	1.0000	1.0000
Sulfuric acid -2.122	2.3328	0.0004
Sulfuric acid -7.742	1.0000	1.0000
Sulindac sulfone glucuronide	1.0000	1.0000
Sunitinib	0.0011	1.7492
Surinamensin	1.0000	1.0000
(+)-Syringaresinol	2.3327	0.0005
Syringin	1.0000	1.0000
Syringolin A	2.3317	0.0012
Syringomethyl Reserpate	1.0000	1.0000
Tafluprost (free acid)	1.0000	1.0000
Tagitinin F	2.3330	0.0003
Talampicillin	1.4209	0.6843
Tartrazine	1.0000	1.0000
Taurine	2.3333	0.0000
Taurochenodeoxycholic acid 7-sulfate	1.0000	1.0000
Taurodeoxycholic acid	2.3327	0.0004
Taurodeoxycholic acid -3.3646	2.3320	0.0010
Tauropine	2.3327	0.0005
Tauroursocholic acid	1.0000	1.0000
Tauroursocholic acid -1.6835	1.0000	1.0000
Tauroursocholic acid -3.6415	1.0000	1.0000
Tauroursocholic acid -3.87	1.0000	1.0000
Tauroursocholic acid -3.912	1.0000	1.0000
Tauroursocholic acid -4.2625	1.0000	1.0000
Tauroursocholic acid -4.342	1.0000	1.0000
Tauroursocholic acid -4.4245	1.0000	1.0000
Tecnazene	1.1195	0.9104
Teniposide	1.1635	0.8774
Tenovin-6	1.0000	1.0000
Tephrowatsin B	0.0009	1.7493
Terbacil	1.0000	1.0000
Terbinafine metabolite glucuronide	1.0000	1.0000
Testosterone sulfate	1.7883	0.4088
Testosterone sulfate -0.9498889	0.4242	1.4319
Tetradecyl sulfate	0.5009	1.3743
Tetradecyl sulfate -0.85424995	0.0005	1.7496
Tetragastrin	1.0000	1.0000
Tetranor-PGF1alpha	0.0001	1.7499
Thalsimine	1.0000	1.0000
Theophylline	1.0000	1.0000
Thiamethoxam	0.0004	1.7497
Thiarubrine B	1.0000	1.0000
Thioacetate	1.0000	1.0000
Thiobenzamide S,S-dioxide	0.5820	1.3135
Thiodiacetic acid	1.6799	0.4901
Thiodiacetic acid -1.3479445	1.1447	0.8915
Thiodiacetic acid -1.6822501	0.0003	1.7498
Thiodiacetic acid -1.7196001	1.2684	0.7987
Thiodiacetic acid -3.144	1.0000	1.0000
Thiodiacetic acid sulfoxide	1.2719	0.7961
Thiodiacetic acid sulfoxide -1.1063572	1.4698	0.6476
Thiodiacetic acid sulfoxide -1.2115927	1.1118	0.9161
Thiodiacetic acid sulfoxide -1.4025	1.2109	0.8418
Thiodiacetic acid sulfoxide -1.5762222	2.3331	0.0002
Thiodiacetic acid sulfoxide -1.7444	2.0220	0.2335
Thiodiacetic acid sulfoxide -2.2310998	0.0003	1.7498
Thiodiacetic acid sulfoxide -2.3166153	1.1956	0.8533
Thiodiacetic acid sulfoxide -2.327	0.0007	1.7494
Thiodiacetic acid sulfoxide -2.36225	0.0004	1.7497
Thiodiacetic acid sulfoxide -2.7902145	1.0185	0.9862
Thiodiacetic acid sulfoxide -2.8123333	2.3331	0.0002
Thionazin	1.0000	1.0000
Thionazin -1.458	1.0000	1.0000
Thiopurine	0.0004	1.7497
Thiopurine -1.781	0.0007	1.7495
Thioridazine-2-sulfone-5-sulfoxide	1.0000	1.0000
Thioridazine 5-sulfoxide	1.0000	1.0000
Thiosulfic acid	1.0000	1.0000
Thiosulfic acid -4.409	1.0000	1.0000
Thiosulfic acid -5.493	1.0000	1.0000
Thonningianin B	0.9594	1.0305
Thonningianin B -1.1073637	0.3479	1.4891
Thonningianin B -1.174	2.3326	0.0005
Thr Cys Arg	0.0002	1.7499
Thr Gly Cys	1.0000	1.0000
Thr Leu	1.0000	1.0000
Thr Leu -6.51	1.0000	1.0000
Thr Met Thr	1.2253	0.8311
Thr-Phe4Cl-OH	1.0000	1.0000
Thymine	1.0000	1.0000
Tiapride	1.0000	1.0000
Todralazine	0.0008	1.7494
Tolylfluanid	2.3329	0.0003
Tolylfluanid -2.33	1.0000	1.0000
Tos-Arg-CH2Cl	1.0000	1.0000
Totarol-19-Carboxylic Acid	1.0000	1.0000
Toxoflavine	1.0000	1.0000
trans-1,4-bis(2-Chlorobenzaminomethyl)cyclohexane	1.0000	1.0000
trans-1,4-bis(2-Chlorobenzaminomethyl)cyclohexane -2.397	1.0000	1.0000
trans-2-[(Dimethylamino)methylimino]-5-[2-(5-nitro-2- furyl)-vinyl]-1,3,4-oxadiazole	0.0004	1.7497
Transfluthrin	1.0000	1.0000
Transfluthrin -1.529857	1.0000	1.0000
?,?-Trehalose	1.7794	0.4155
?,?-Trehalose -6.0528526	1.3040	0.7720
Triacetin	0.0009	1.7493
Triazolidinonethione	1.0000	1.0000
TRIBOA	1.0000	1.0000
TRIBOA -5.6965	1.0000	1.0000
Tributyrin	0.0515	1.7114
Trichlormethine	0.0004	1.7497
Trichostatin A	2.3320	0.0010
Tricyclodehydroisohumulone	0.0001	1.7499
Tridesacetoxykhivorin	0.0010	1.7493
Tridiphane	1.0000	1.0000
Tridiphane -7.665	1.0000	1.0000
Triflumizole	1.0000	1.0000
TRIM	0.0002	1.7498
Trimeprazine sulfoxide	1.0000	1.0000
Triphenyl phosphate	1.0000	1.0000
Triphyllin A	1.0000	1.0000
Tris(butoxyethyl)phosphate	0.0014	1.7490
Triterpenoid	0.2569	1.5574
Triterpenoid -0.9165	1.0000	1.0000
Tropolone	0.9746	1.0190
Tropolone -1.0264	1.3624	0.7282
Trp His His	1.0000	1.0000
Trp-HoPhe-OH	1.0000	1.0000
Trp-HoPhe-OH -1.404	1.0000	1.0000
Trp Met Leu	0.0011	1.7492
Trp Met Leu -1.485	1.0000	1.0000
Trp-Met-OH	1.0000	1.0000
Trp Trp Asp	0.0010	1.7492
Trp Tyr Phe	1.6272	0.5296
Trp Tyr Phe -1.2625	1.0000	1.0000
Trp Val Ala	2.3316	0.0013
Trp Val Val	1.0000	1.0000
Tuliposide A	1.0000	1.0000
Tutin	0.0002	1.7499
TXB2	2.3317	0.0012
Tylosin	1.0000	1.0000
Tylosin -1.0955	1.0000	1.0000
Tyramine glucuronide	1.0000	1.0000
Tyramine-O-sulfate	0.1375	1.6468
Tyramine-O-sulfate -3.109	2.3316	0.0013
Tyrindoxyl sulfate	1.0000	1.0000
TyrMe-Nap-OH	1.0000	1.0000
Tyr-Met-OH	0.0003	1.7498
Tyr Phe Gln	1.2593	0.8055
Tyr Thr Lys	1.2483	0.8138
Tyr Tyr Phe	1.0000	1.0000
Tyr Tyr Pro	1.0000	1.0000
Tyr Tyr Pro -2.411	1.0000	1.0000
Tyr Tyr Trp	1.0000	1.0000
Tyr Tyr Trp -1.5255	1.0000	1.0000
Tyr Tyr Trp -1.6867499	0.0008	1.7494
Tyr Tyr Trp -1.8371667	2.3324	0.0007
Tyr Tyr Tyr	1.0000	1.0000
Ubiquinone	1.0000	1.0000
UDP-4-dehydro-6-deoxy-D-glucose	1.0000	1.0000
UDP-alpha-D-galacto-1,4-furanose	0.0007	1.7495
Undecanedioic acid	1.0000	1.0000
Unoprostone isopropyl ester	0.0005	1.7496
Unoprostone isopropyl ester -1.4015	0.0011	1.7491
Unoprostone isopropyl ester -1.498	1.0000	1.0000
Unoprostone isopropyl ester -1.534	0.0011	1.7492
Uplandicine	1.0000	1.0000
Uracil mustard	1.3111	0.7667
Uracil mustard -1.5534999	0.0009	1.7493
URB447	2.3324	0.0007
Urdamycin B	1.0000	1.0000
Urothion	1.2218	0.8337
Urothion -2.154	2.3322	0.0009
Ursodeoxycholic acid 3-sulfate	1.0000	1.0000
Ursodeoxycholic acid 3-sulfate -1.401	1.0000	1.0000
Usambarensine	1.0000	1.0000
Valacyclovir	1.0000	1.0000
Val Asn Asp	0.0006	1.7495
Valdecoxib	1.0000	1.0000
Valerosidatum	0.0009	1.7493
Valerosidatum -1.8356667	1.0000	1.0000
Val His Trp	0.7825	1.1631
Valinopine	1.0000	1.0000
Valiolone	1.0000	1.0000
Val Leu	2.3327	0.0005
Val-Phe-OH	1.0000	1.0000
Val Trp Gly	1.0000	1.0000
Val Trp Gly -2.168	1.0000	1.0000
Val Val	1.0000	1.0000
Velloquercetin	1.7463	0.4403
(+)-Veraguensin	0.0003	1.7498
Vernodalol	0.0010	1.7492
Verrucarin A	0.0012	1.7491
Verteporfin	2.3315	0.0014
Vinclozolin	1.0000	1.0000
Vindoline	2.3326	0.0005
Vinyl fluoride	2.3328	0.0004
Volkenin	1.0000	1.0000
W123	1.0000	1.0000
W123 -1.4343846	0.0004	1.7497
Westiellamide	0.9005	1.0747
Wightin	0.3937	1.4547
Wightin -2.09	1.0000	1.0000
Wightin -2.4559999	1.0000	1.0000
Xanthosine	0.8793	1.0906
Xanthosine -2.0793333	0.0007	1.7495
Xanthosine -2.3908572	0.0009	1.7493
Xanthosine -2.994909	1.4094	0.6929
XAV939	1.2037	0.8472
Xipamide	0.0004	1.7497
Xipamide O-glucuronide	1.0000	1.0000
Xylobiose	1.0000	1.0000
Zapotinin	1.0000	1.0000
Zapotinin -2.4034376	0.3048	1.5214
zeleplon	0.0014	1.7490
Zindoxifene	1.0000	1.0000
Zingerone	0.7046	1.2216
Zingerone -1.1661363	0.9533	1.0350
Zinnolide	0.0007	1.7494
Zolazepam	0.0013	1.7490
Zygadenine	0.0005	1.7496
Zygadenine -1.523	1.0000	1.0000
Zygadenine -1.791	1.0000	1.0000
(ѩ15-HEDE	1.0000	1.0000
(ѩ8-gingerol	0.7549	1.1838
(ѩ8-gingerol -1.1225	0.4506	1.4120
(ѩ8-gingerol -1.3866667	1.0000	1.0000
(ѩ-Goniothalesdiol	0.0002	1.7498
(ѩ-Goniothalesdiol -1.344	1.0000	1.0000
(ѩ-Goniothalesdiol -1.575	1.0000	1.0000
(ѩ-Ibuprofen	1.0000	1.0000
(ѩ-Naringenin	1.0000	1.0000

Run Hierarchial cluster analysis on this study | Run Heatmap cluster analysis on this study

Factors:

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