Metabolomics Workbench : NIH Data Repository : Analyze Studies

Metabolite structure	F1	F2
10-Deoxymethynolide	4247.57	3933.36
10-Hydroxydecanoic acid	3756.41	4709.22
10-methylbenzo[g]pteridine-2,4(3H,10H)-dione	12239.03	14448.91
11,12,14-Trihydroxy-7-methoxy-8,11,13-abietatrien-20,6-olide	9.00	13.24
1,14-Dibromo-3,6,9,12-tetraoxatetradecane	2289.19	2843.87
11-deoxy PGE1	74.38	68.22
1,1-Dichloro-2-(4-chloro-2,3-dihydroxyphenyl)-2-(4-chlorophe...	291929.59	300442.66
12(13)Ep-9-KODE	6731.98	7750.28
1-(2,3,4,6-tetrahydroxyphenyl)-3-(3,4,5-trihydroxyphenyl)pro...	58224.00	63520.08
1,2,3,5-Tetrahydroxybenzene	206873.93	252691.71
1,2,3-Tris(chloromethoxy)propane	220499.21	222249.31
1,2,4,5,7,8-Hexathionane	4311.34	3594.41
1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofur...	744.50	469.95
1,2,5-Oxadiazole-3,4-dicarboxylic acid	19824.58	1418.36
12alpha-Hydroxy-3-oxochola-4,6-dien-24-oic Acid	3199.61	4592.95
1-[(2-Aminoethyl)sulfanyl]-4-bromobenzene	1861.14	1688.42
1,2-Bis(4-hydroxy-3-methoxyphenyl)ethylene	22.14	22.57
1,2-Didecanoyl-sn-glycero-3-phosphocholine	61596.40	57551.74
12-Hydroxyjasmonic acid	2289.61	2451.39
13,14-dihydroxy-15-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-...	6519.12	22347.94
1,3-Bis(4-bromophenyl)thiourea	2767.34	4033.87
1,3-Diazaspiro[4.6]undecane-2,4-dione	13.41	19.37
14,15-DHET-d11	325.84	496.74
14,15-Epoxyeicosa-5z-enoic acid	358.59	337.75
1-(4-Chlorophenyl)-4-oxo-5-propoxy-cinnoline-3-carboxylic ac...	14804.68	11924.39
1,4-Dihydro-1-methyl-4-oxo-3-pyridinecarboxamide	3039.53	2651.03
1-(4-Fluorophenyl)piperazine	20.18	23.94
1-(5-Bromopyrimidin-2-yl)-3-piperidinol	489291.87	594592.00
1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole	24189.92	21055.51
1-(5-Iodopyridin-2-yl)piperazine	5583.93	6999.37
15(S)-Fluprostenol	5.42	12.84
1,6-Bis(4-hydroxybenzyl)-4-methoxy-9,10-dihydrophenanthrene-...	7621.45	6691.23
1,7-Bis(4-hydroxyphenyl)-3-heptanone	24399.26	17876.06
17-O-Acetylnorajmaline	699.98	615.01
19-Oxoandrostenedione	485.72	17.69
1-Acetyl-3-monostearin	655.95	532.11
1-cyclohexyl-3-[3-(1H-imidazol-1-yl)propyl]thiourea	4158.15	3601.10
1-cyclohexyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)thiourea	2962.71	3945.47
1D-1-O-Methyl-myo-inositol	5434.33	5248.32
1-Docosanoyl-glycero-3-phosphoethanolamine	697.98	274.93
1-Eicosanoyl-sn-glycero-3-phosphocholine	39711.74	26705.88
1H-imidazole-4,5-dicarbohydrazide	1988.58	2663.94
1-Hydroxy-2-naphthoic acid	33173.74	31735.51
1-Methylxanthine	1150303.70	1190786.82
1-Naphthylacetic acid	9802.54	28388.27
1-Octen-3-yl primeveroside	2141.94	2112.08
1-O-feruloyl-beta-D-glucose	3278.51	1884.47
1-O-Sinapoyl-beta-D-glucose	3365.59	2420.58
1-phosphatidyl-1D-myo-inositol 3-phosphate	34628.12	34906.32
[(1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydrox...	3932.82	4334.35
(1R,2S,3S,4R,6S)-4,6-diamino-3-[(3-amino-3-deoxy-alpha-D-xyl...	38793.69	34208.44
[(1R,3S,4R,8R,9E,13R,15R)-15-hydroxy-5-methylidene-6-oxo-7,1...	14249.31	2846.34
(1R,6S,7S)-9-[(Z)-2-Methoxycarbonyl-3-methylbut-1-enyl]-5,5-...	33514.02	26546.09
(1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-8,15-diazahexacyclo...	46635.69	51668.79
(1S,14S)-9,20,25-trimethoxy-15,30-dimethyl-30-oxido-7,23-dio...	56618.96	42082.81
[(1S,2S,3R,4S,7R,9S,10S,11S,12R,15S)-4,9,11,12,15-pentaacety...	3016.90	3994.38
(1S,4aS,11S,11aS,12aS)-3-carbamoyl-1-(dimethylazaniumyl)-4a,...	4986.69	9199.62
(1^S,5^S)-averufin	17907.52	20832.47
1-Tert-butyl-3-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylu...	22635.81	29055.72
(20S)-Cholesta-5-ene-3beta,17,20-triol	1400.96	1223.07
2-[(1-Methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethanol	2716.69	2363.71
2-[(1R,3S)-9-hydroxy-1-methyl-10-oxo-1,3,4,5-tetrahydrobenzo...	1671.03	2019.57
2-(2-Thienylcarbonyl)benzoic acid	1603.04	1830.56
2,3,3^,4,5-Pentachlorobiphenyl	27386.40	27605.81
2,3,4,5-Tetrahydroxypentanoic acid	6464.53	5579.27
2,3^-Bipyridine	12145.28	10026.93
[2,3-Dichloro-4-(3-hydroxypropoxy)phenyl]-2-thienylmethanone	4872.59	7273.49
2,3-Dihydro-2,3-dihydroxy-4-(4-hydroxyphenyl)-1H-phenalen-1-...	5963.04	6012.87
2,3-Dimercaptosuccinic acid	55091.19	58905.17
2,3-Dimethyl-6-geranylgeranyl-1,4-benzoquinol	25353.33	31149.84
2,3-Epoxyaflatoxin B1	5117.68	4707.09
2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phe...	3304.46	3439.81
2-[[4-[4-(2,4-dimethoxy-6-methylbenzoyl)oxy-2-methyl-6-[(2S,...	2329.48	16196.98
2-({[(4-Bromophenyl)sulfanyl]acetyl}amino)benzoic acid	32722.67	39000.52
2-(4-Carboxyphenyl)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-...	2415.53	3106.68
2-[(4-Chlorophenyl)Sulfonyl]Acetic Acid	11365.37	12148.89
2,4-Dichloro-5-[(cyclopropylamino)sulfonyl]benzoic acid	2542.16	1880.31
2,4-Dihydroxyhept-2-enedioic acid	29316.92	29625.08
2,4-Dinitrophenol	19344.32	20091.08
2,4-Di-tert-butylphenol	99477.07	99992.71
2-[(4-Methylbenzyl)sulfanyl]aniline	2300.14	1844.79
2-(4-nitrobenzoyl)-N-phenylhydrazinecarboxamide	7789.25	6540.85
2,4-Toluenediamine	52313.74	52526.35
2,5-Bis(trifluoromethyl)benzenesulfonamide	248940.14	214794.82
2,5-Dimethyl-1,4-dithiane-2,5-diol	2069.47	2016.51
2,5-Dimethyl-3-(methyldithio)furan	4868.05	5303.27
2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazol-4(5H)-one	1550.94	892.88
28-Homobrassinolide	30462.72	24407.22
2-(Acetylamino)-N-[2-(Piperidin-1-Yl)phenyl]-1,3-Thiazole-4-...	3906.37	7099.49
2-Amino-1,2-bis(p-chlorophenyl)ethanol	4160.95	4462.72
2-Amino-3,5-dinitrothiophene	2415.61	2028.22
2-Amino-5-chloromuconate	2078.70	2714.34
2-Bromo-5-methylthiazole	4007.82	2950.11
2-Caffeoylisocitrate	2384.02	2249.72
2-Chloro-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-...	11724.68	11309.41
2-Chloro-4-biphenylol	564718.19	557483.95
2-chloro-N-(4-chlorophenyl)acetamide	6512.41	6590.51
2C-Methyl-D-erythritol 2,4-cyclodiphosphate	2664.95	3065.09
2-dehydro-D-gluconic acid	35319.08	35529.70
2^-Deoxycytidine	7025.27	5551.27
2^-Deoxyguanosine	1964.41	1149.90
2-Deoxystreptidine	3566.13	14171.26
[2-(Dimethoxymethyl)-1-heptenyl]benzene	3584.82	3405.95
2-Dodecylbenzenesulfonic acid	51051.97	71460.48
(2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate	8327.77	9852.08
2-Ethylbutanoic acid	79.94	77.62
2-[hydroxy-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phos...	2176.84	2302.72
2-Hydroxy-5-(thiophene-2-sulfonylamino)-benzoic acid	4306.11	2795.00
2-Hydroxyoctadecanoic acid	5496.92	4552.63
2-Hydroxyquinoline	36359.67	32097.51
2-Keto-6-acetamidocaproate	145.30	7973.73
2-Methyl-2-(methyldithio)propanal	1465.91	1650.63
2-Methyl-3-(pyrimidin-2-YL)propanoic acid	177290.82	199521.94
2-(Methylsulfanyl)-1-phenylethan-1-one	1657.18	1237.62
2-Naphthalenecarboxamide, 3-hydroxy-N-(4-methylphenyl)-	1065.09	1215.57
2-O-(3,5-Dimethoxy-4-hydroxycinnamoyl)-L-malic acid	177210.62	214916.60
2-O-(alpha-D-glucopyranosyl)-D-glyceric acid	83291.60	97442.21
2-O-alpha-mannosyl-D-glycerate	12004.99	28493.22
2-Oxophytanic acid	9875.62	9476.23
2-Oxopropyl-CoM	14856.63	12214.67
2-Oxosuberate	8053.18	5787.06
2-Phenylethyl D-glucopyranoside	3012.98	4815.89
[(2R,3R,4S,5S,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-hexanoyl...	3274.28	3036.18
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydrox...	23820.23	25221.58
[(2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-...	9.57	7.25
[(2R,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-fluorooxolan-2-yl]...	703118.37	508331.87
(2R,5R)-2-methylspiro[1,3-oxathiolane-5,3^-1-azabicyclo[2.2....	5811.74	5879.95
(2R,6S,7R,9R,12S,16S)-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl...	22537.56	33031.27
(2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-...	462433.51	257634.82
[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-y...	61708.42	42299.31
[(2S,3S,4S,5R,6R)-6-[(2S)-2,3-Di(octadecanoyloxy)propoxy]-3,...	7870.49	3719.61
(2S,3S,4S,5R,6R)-6-[[(4S,6aR,6bS,8aR,9R,14bR)-9-hydroxy-4-(h...	3064.59	1236.96
(2S,3S,4S,5R,6S)-6-[2-(4-chlorophenoxy)-2-methylpropanoyl]ox...	3888.77	2311.91
(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxoc...	3025.26	3116.90
(2S-3S)-versiconal hemiacetal	12030.37	9146.87
(2S)-7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5-[(2S,3R,4S,5S...	1940.31	534.60
2-S-Cysteinyldopa	14991.74	27235.28
2-Thiophenecarboxaldehyde	63770.24	67477.08
2-(Trifluoromethyl)-1,3-benzothiazole-6-carboxylic acid	8438.48	9432.93
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en...	6521.31	2135.98
3-(1H-benzimidazol-2-yl)propanehydrazide	2319.62	2522.95
3-(2-Chloro-5-fluorophenyl)-3-oxopropionitrile	815.00	7171.40
[3-(2H-1,3-benzodioxol-5-yl)-1-(4-methoxy-1-benzofuran-5-yl)...	6111.97	6759.96
[3-[2-Hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]phenyl] hydro...	5486.69	2216.66
3-(2-Hydroxyphenyl)propanoic acid	19502.50	21519.97
3-(2-thienyl)-5H-indeno[1,2-c]pyridazin-5-one	4986.00	5288.05
3-{[(3,4-Dichlorophenyl)carbamoyl]amino}benzoic acid	62082.35	62880.32
3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)-2-(sulfoo...	2474.88	2957.90
3,3-Bis(bromomethyl)-1-tosylazetidine	16063.48	13488.24
3-(3-Hydroxyphenyl)-3-hydroxypropanoic acid	489.75	531.82
3-{[(3-Methyl-1,2-Oxazol-5-Yl)methyl]sulfanyl}[1,2,4]triazol...	5398.99	5270.05
3,4,5-Trifluorobenzoic acid	10716.84	9793.42
3,4,5-trihydroxy-6-({11-hydroxy-13-oxo-6,8,20-trioxapentacyc...	1568.30	2032.10
3-(4-Bromophenyl)-5-(1-chloro-2-methylpropan-2-YL)-1,2,4-oxa...	16280.35	13317.75
(-)-3,4-Dihydro-3-hydroxy-8-methoxy-3-methylbenz(a)anthracen...	8022.74	6695.94
3,5,7,8-Tetrahydro-2-[4-(trifluoromethyl)phenyl]-4H-thiopyra...	3054.13	2203.36
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambdachromen-1...	1583.87	2221.52
3-(6-hydroxy-7-methoxy-2H-1,3-benzodioxol-5-yl)propanoic aci...	258497.80	329730.28
3,8-Dihydroxy-1-methylanthraquinone-2-carboxylic acid	43590.05	62551.28
3alpha,12alpha-Dihydroxy-5beta-chol-6-en-24-oic acid	1340.96	1676.13
(3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol	23.98	177.69
3-carboxy-2,3-dihydroxypropanoate	198142.84	198586.62
3-Hexadecyl-4-methoxy-5-methyloxolan-2-one	32969.32	29167.60
3-Hydroxy-2-naphthoic acid	4973.40	22607.09
3-Hydroxydodecanoic acid	15.29	911.85
3-Hydroxyisovaleric acid	6195.78	5130.73
3-Hydroxymandelic acid	92758.41	93982.27
3-Hydroxytetradecanoic acid	1515.38	1206.97
3-(Imidazol-4-yl)-2-oxopropyl phosphate(2-)	296892.81	157575.07
3-Indolebutyric acid	7915.70	9717.58
3-Mercaptopyruvic acid	13582.55	13356.91
3-Piperazin-1-ylthiolane 1,1-dioxide	5275.58	9550.91
(3S)-versiconol acetate	22077.71	21621.88
3-tert-Butyl-4-hydroxyanisole	1890.96	1598.08
4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-...	1695.27	2250.59
4-(3-Hydroxy-2-naphthyl)-2-oxobut-3-enoic acid	4867.83	5069.39
4-(3-Hydroxybutyl)phenol	10566.96	11030.36
{4-[3-oxo-3-(2,3,4,6-tetrahydroxyphenyl)prop-1-en-1-yl]pheny...	11491.61	19307.01
4,4,4-Trifluorobutyric Acid	584.34	1349.00
4,4^,7^-Trimethoxy-1,1^-biphenanthrene-2,2^,7-triol	1512.35	1682.51
4,4^-Diamidino-1,5-diphenoxypentane dihydrochloride	2318.11	2129.29
4,4^-Methylenebis(2-methylaniline)	185.50	121.54
4,4^-Sulfonyldiphenol	2265.79	2560.06
4,5-Dihydroxynaphthalene-2,7-disulfonic acid	31716.57	22797.09
4-amino-N-methyl-N-phenylbenzenesulfonamide	5090.06	4773.90
4-Bromo-2-{[(3,5-dichlorophenyl)amino]methyl}phenol	88020.19	56417.93
4-Bromo-n-propylbenzenesulfonamide	10885.43	8035.81
4-Chloro-2-[(furan-2-ylmethyl)ammonio]-5-sulfamoylbenzoate	52963.74	28315.83
4-Chloro-3-sulfamoylbenzoic acid	4988.59	3075.42
4-Chloro-5-sulfamoylanthranilic acid	23751.54	30505.22
4-Chloro-6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine	4232.11	4163.62
4-Chlorochalcone	6527.73	6057.35
4-Chloro-L-phenylalanine	59809.05	60795.41
4-Chloromethyl-2-(2-fluoro-phenyl)-5-methyl-oxazole	1099.96	1126.87
4-(Chloromethyl)-2-(4-methylphenyl)-1,3-thiazole	1577.68	2086.02
4-(chloromethyl)-7-hydroxy-8-methyl-2H-chromen-2-one	5370.38	9818.04
4-chloro-N-[3-(dimethylamino)propyl]-3-nitrobenzene-1-sulfon...	997.56	1171.84
4-Fluoro-3-nitrobenzotrifluoride	8206.85	8296.81
4-Fumarylacetoacetic acid	2851.67	2866.40
4H-(1,2,4)Triazolo(4,3-a)(1,4)benzodiazepine, 8-chloro-6-(2-...	1684.08	3326.90
4-Hydroxy-2-methylquinoline	187985.42	186056.53
4-Hydroxyandrostenedione glucuronide	4785.62	6542.56
4^-Hydroxywarfarin	724806.37	741895.50
4-Methoxycinnamic acid	26635.96	31780.81
4-Methyloctanoic acid	1172.87	1392.01
4-(Methylsulfonyl)-2-nitrobenzaldehyde	28382.92	25399.36
4-Nitrobenzo[c][1,2,5]thiadiazol-5-amine	510.12	591.33
4-Oxoretinoic acid	896.69	827.37
4-Oxoretinol	1778.03	1552.82
(4S,5Z,6R)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-...	2.44	4.64
5,12,14-trihydroxy-9-oxo-8,17-dioxatetracyclo[8.7.0.0(2),.0(...	6841.36	8544.52
5,12-Dihydroxyicosa-6,8,10-trienoic acid	3305.53	4296.20
5-[(2-Chlorophenyl)methyl]-4,5-dihydrothieno[3,2-c]pyridine	856.11	2210.41
5-(3,4-Diacetoxybut-1-ynyl)-2,2^-bithiophene	30598.91	32101.90
5-[(3aR,4S,5S)-5-hydroxy-4-(4-methyl-3-oxooct-1-en-6-ynyl)-3...	5641.47	5852.86
5,6-Epoxy-5,6-dihydro-12^-apo-b-carotene-3,12^-diol	177.16	180.60
5-Acetamidovalerate	1282.69	1301.84
5-Bromo-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)thiophe...	70636.68	74588.22
5-Bromo-2-chloro-3-methoxypyridine	209864.92	122973.77
5-bromo-N-(4,6-dimethylpyridin-2-yl)furan-2-carboxamide	15646.89	14589.15
5-bromo-N-(4-chloro-2,5-dimethoxyphenyl)furan-2-carboxamide	66787.90	68749.93
5-Carboxy-2-oxohept-3-enedioate	1346.28	1351.02
5-Chloro-2-(methylamino)benzophenone	2355.90	2915.05
5-Chloro-2-(piperidin-1-yl)pyrimidine-4-carboxylic acid	2225.14	2013.76
5-Chloro-3-(4-methylsulfonylphenyl)-2-pyridin-3-ylpyridine	74627.22	49648.73
5-Chloro-6^-methyl-3-(4-(methylsulfonyl)phenyl)-[2,3^-bipyri...	1407.23	1313.09
5-(dithiolan-3-yl)-N-[3-[5-(dithiolan-3-yl)pentanoylamino]pr...	1453.97	603.42
5-Formyl-2-hydroxyhepta-2,4-dienedioic acid	86258.90	87601.23
5-Hydroxyindoleacetic acid	4051.13	3727.87
5-Hydroxymethylcytidine 5^-phosphate	54046.57	45127.49
5-Hydroxypseudobaptigenin	255402.57	246738.57
5-phospho-alpha-D-ribose cyclic-1,2-phosphate	9830.67	5905.38
5-Propyl-2h-tetrazole	6613.08	6274.90
(5S,6Z,8E,10E,12R)-5,12-dihydroxyicosa-6,8,10-trien-14-ynoic...	9263.65	9579.33
{6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-4H-chr...	4133.72	1391.51
6-(2-ethenyl-5-hydroxy-4-methoxyphenoxy)-3,4,5-trihydroxyoxa...	62446.10	56933.90
6,8a-Seco-6,8a-deoxy-5-oxoavermectin^^2b^^aglycone	2941.14	2218.96
6,8-Dichloro-2,3-dihydro-1H-quinolin-4-one	15815.90	16334.62
6-Bromo-2-naphthol	2088.12	2553.95
6-Bromoquinoline-2-carbaldehyde	4130.32	1488.67
6-Chloro-2-(2-chloroethyl)-1H-benzimidazole	2831.41	2774.54
6-[(E)-3-carboxy-2-methylprop-2-enoxy]-3,4,5-trihydroxyoxane...	5276.49	6422.63
[6-hydroxy-3-[(Z)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]-2-me...	4069.03	7095.26
6^^-O-Acetylholocalin	29512.37	30079.58
6-Phenyl-1,2,4-triazine-3,5(2h,4h)-dione	2744.41	2990.96
6-tuliposide B	752.25	864.83
7-(6-Oct-1-enyl-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl)hept-5...	61136.65	66946.08
7^,8^-Dihydro-8^-hydroxyreticulataxanthin	598.95	3049.34
7,8-Dihydromonapterin 3-triphosphate	6728.53	7972.13
7-Hydroxy-2,5-dimethyl-4H-1-benzopyran-4-one	10307.76	6096.17
7-Hydroxylauric acid	5637.31	1204.08
(+)-7-iso-Jasmonic acid	9247.92	14283.98
7-Methoxy-3-(4-methoxyphenyl)-4-phenylchromen-2-one	6984.85	6370.70
7-Methylxanthine	426620.52	377377.62
(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate	643.10	666.01
8,15-DiHETE	11244.74	8183.73
{8-[2-(acetyloxy)propan-2-yl]-2-oxo-2H,8H,9H-furo[2,3-h]chro...	5682.85	5893.93
8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanamide	224.51	0.63
8-Chloro-2-dibenzofuranol	348.63	415.20
(8E,10Z,13Z,15E,19Z)-7,17-dihydroxydocosa-8,10,13,15,19-pent...	13299.83	11794.19
(+)-8^-Hydroxyabscisic acid	2470.39	280.37
9,10-Dihydroxystearic acid	3464.43	3132.75
9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid	1477.57	1401.07
9-Bromo-6H-indolo[2,3-b]quinoxaline	34239.89	28214.74
9-oxo-15R-hydroxy-16,16-dimethyl-5Z,13E-prostadienoic acid	14223.74	17612.56
9S,15S-dihydroxy-5Z,13E-prostadienoic acid	57310.58	72980.47
Abacavir	48.57	480.61
Ac-Asp-Glu-Glu	339.44	312.97
Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]-	2317.55	2812.16
Acetaminophen	3573.99	6081.19
Acetylhomoserine	222.94	193.03
Acetylpterosin C	0.50	0.87
a-Chloralose	47881.07	51430.39
Adouetine X	80649.33	60906.46
Aerobactin	236.59	995.48
Allodesmosine	2361.80	1722.42
all-trans-5,6-Epoxyretinoic acid	1297.31	1736.65
alpha-Antiarin	1464.48	1514.89
alpha-Glutamylaspartic acid	10453.15	9710.08
alpha-Guanidinoglutaric acid	5008.21	3620.69
alpha-Neup5Ac-(2->6)-D-Galp	1966.70	549.38
Amaranth	29135.30	17857.91
Amentoflavone	555.89	1774.56
Amylose	8106.12	7706.17
Angelicin	2850.34	3454.54
Apigenin 7-sulfate	5942.11	10069.87
Arabinonic acid	48419.42	50844.21
Arachidonic acid	18741.43	6908.16
Arachidonoyl Serotonin	61619.77	67553.13
Arbutin 6-phosphate	17462.05	16273.28
Arg-Gly-Glu-Val-Leu	71.68	79.83
Armillarin	7615.68	6928.86
Asp-Asp	21013.52	8730.17
Atrazine	4234.47	8274.01
Avermectin A1a aglycone	3664.34	3081.19
Avocadene 1-acetate	1783.30	768.53
Avocadene 2-acetate	4252.44	3964.51
Azelaic acid	5496.99	4246.21
Azothoate	3390.22	3868.31
Azotochelin	2207.59	1156.91
Bacteriopheophytin a	91271.49	39563.14
Barbital	6465.20	4632.70
b-Citraurinene	8920.95	8989.38
Belinostat	3530.80	3932.95
Bentazone	4049.07	4728.21
Benzidine-2,2^-disulfonic acid	6348.78	6492.15
Benzoic acid	1173.03	1267.47
beta-Citraurin	28122.36	19177.00
beta-D-Glucose pentaacetate	758.24	1751.78
Betulinic acid	19982.06	3077.05
Betulonic acid	3984.84	220.71
Biliverdine	322.47	942.86
Biotinamide	25.21	29.71
Bis(1-inositol) -3,1^-phosphate 1-phosphate	40275.96	65370.47
Bis(4-nitrophenyl) hydrogen phosphate	3664.56	4386.10
Bromhexine	1741.77	1693.24
Bropirimine	8929.68	10681.52
Butoxycarbonylmethyl butyl phthalate	249.26	282.57
Butyl undecylenate	782.90	804.37
C7H11NO3	3333.80	2632.37
Caffeic acid phenethyl ester	25.36	1498.25
Caftaric acid	16424.57	13122.25
Calcium carbimide	46946.58	57515.58
Calotropin	949.07	1607.13
Carboxyphosphamide	2139.43	3774.67
Cardamonin	95.03	1075.77
Carnosol	5830.83	1550.21
CDP trianion	24642.95	31186.25
Ceanothine D	1254.28	2111.24
Cellobiono-1,5-lactone	2130.47	2469.27
Cembrene C	1920.34	1531.71
Cepharadione B	5577.11	5383.76
Chalconaringenin 4^-glucoside	2385.83	1555.07
Chloramphenicol 3-acetate	10394.28	11804.43
Chloramphenicol sodium succinate	3823.30	14055.37
Chlorimuron	7438.71	7265.34
Chlorophenol red	105828.86	69734.16
Chloroxuron	3178.59	2635.99
Chorismic acid	81612.23	96897.12
Chromocarb	410073.19	412343.25
cis-12-Sulfojasmonate	12801.72	11382.52
cis-3,4-Phenanthrenedihydrodiol-4-carboxylate	4647.76	7461.72
cis-Aconitic acid	2245.44	2001.31
cis,cis-Muconic acid	2829.78	2853.89
cis-Dihomoaconitic acid	1845.13	2452.97
Clioquinol	154964.06	163072.86
Clodinafop	8924.78	4853.59
Clorgiline	6273.81	8199.12
Confertifoline	58023.83	49827.55
Coniferyl acetate	4235.36	4350.50
Coroxon	24968.52	16661.55
Coumestrol	80889.08	94356.46
cyclo[DL-Ala-DL-xiIle-DL-Pro-DL-Leu-DL-Leu-DL-Ser-DL-Phe-DL-...	13050.16	5357.07
Cyclooctat-9-ene-5,7-diol	10024.16	12259.97
CYCLOPIAZONIC ACID	57308.96	51364.74
Cyclothiazide	531880.65	417423.40
Cysteylisoleucyllysine	2581.27	1300.23
Cytidine-5^-diphosphate	228120.09	222442.23
Cytidine, cyclic 2^,3^-(hydrogen phosphate), monosodium salt	4807.40	4519.51
Cytidine-monophosphate	116360.24	159303.34
Cytochalasin Opho	5771.32	2958.48
Daidzein	1832909.31	1792330.54
D-Alanyl-alanyl-poly(glycerolphosphate)	7545.23	10749.14
Dapt	18759.66	13627.48
Deacetoxy(7)-7-oxokhivorinic acid	9327.11	9961.17
Deacetylcephalosporin C	598.50	651.89
Dehydroabietic acid	3317.29	1106.38
Dehydrochorismic acid	15640.00	10075.95
delta-Tocotrienol	2069.21	2636.97
D-Erythrose	46072.32	47951.78
Desmethylcitalopram	1757.23	1641.64
D-Fructose	2978.96	3509.79
D-Fructose-1,6-Biphosphate-Trisodium Salt	37809.78	41703.97
D-Galactose	100029.80	101031.76
Diammonium ethylenebis(dithiocarbamate)	7330.55	6810.08
Dichloroarcyriaflavin A	8836.50	12522.42
Dichlorprop	16281.76	16726.69
Dichlorprop-P	367329.05	375786.06
Diclofop-methyl	249.95	144.81
Diesaconitine	2002.48	2453.36
Dihomo-gamma-linolenic acid	3194.97	1535.37
Dihydrojasmonic acid	355.18	276.29
Dihydroroseoside	11845.48	16769.53
Dihydroxyacetone	4754.52	2838.91
Diloxanide furoate	28578.76	21375.00
Dimethyl 2,6-dibromoheptanedioate	5861.55	6261.63
Dimethylaminopropionylphenothiazine	21.87	18.70
Dinoprost tromethamine	14070.98	11436.72
Dinoterb	11472.50	7854.31
Diosgenin	8058.70	8352.56
Diphenylmethanol	11015.51	9034.20
Dizocilpine	14602.91	14184.27
D-Maltose	959.53	816.23
D-Mannose	10340.51	9457.89
Docosanedioic acid	1627.62	1664.57
D-ribofuranose-2,5-bisphosphate	134061.05	138412.88
D-Ribulose 1,5-bisphosphate	363366.61	366904.86
D-Tartaric acid	1033.29	818.45
Dulcitol	9592.55	18490.60
D-Xylonic acid	6414.39	4489.03
D-Xylono-1,4-lactone	30148.24	27263.59
Dye X-13046-124B	9498.60	15048.50
Dye X-5380-110B	3988.97	4389.95
ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6...	4398.23	3825.14
Epimelibiose	62549.62	68669.60
Epoxideoxycorticosterone acetate	4736.55	6369.19
Epoxyoleic acid	3786.17	3923.05
Erinacine P	1642.50	939.96
Ertapenem	2322.22	1866.42
Estradiol acetate	20092.59	17067.31
Estrone glucuronide	221862.25	230414.05
Ethyl 1-(chlorosulfonyl)piperidine-3-carboxylate	8115.57	9455.61
Ethyl 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylat...	1610.97	1790.45
Ethyl 4,6-dibromo-5-hydroxy-2-methyl-1-benzofuran-3-carboxyl...	87253.20	71659.33
Ethyl dodecanoate	3415.19	2436.70
Etidronic acid	75456.33	69710.81
(+)-Eudesmin	24218.10	23859.96
Eugenol sulfate	1894.16	1795.04
Everzol Orange BN	17957.28	18885.02
FAA(17:1)	4176.98	2579.72
Fenoldopam	2907.22	2962.40
Fenpiclonil	11886.91	7727.46
Fenthiaprop	4619.63	4698.95
Fenuron	18651.88	12850.87
Fenuron tca	38107.47	41681.92
FFA(10:0)	2961.58	2923.99
FFA(12:0)	7443.91	7055.18
FFA(14:0)	17311.12	17807.01
FFA(16:0)	6815.70	8888.09
FFA(16:1)	44936.52	27715.69
FFA(18:0)	373051.46	369076.90
FFA(18:1)	69034.01	67519.27
FFA(18:2)	93972.23	69223.75
Fialuridine	73800.63	76892.46
Flavonol 3-O-(6-O-malonyl-beta-D-glucoside)	3916.73	1095.11
Florfenicol	38134.47	29205.59
Flubendiamide	7211.82	12202.65
Fludrocortisone acetate	4210.48	5137.30
Fluoranthene	1597.03	1242.07
Fluorouracil	2937.00	2412.47
Fluoxetine glucuronide	46268.54	6261.76
Fluprostenol	4229.24	5712.35
Flurprimidol	3933.84	3929.83
Forskolin	1962.63	2568.99
Fructosyl-lysine	6296.35	21289.44
Frutinone A	8136.22	14136.69
Fumagillol	2871.49	2483.18
Furmecyclox	15502.53	17030.45
Fursultiamine hydrochloride	9651.68	10051.92
Galactonic acid	570236.24	670053.12
gamma-L-Glutamyl-S-(hercyn-2-yl)-L-cysteine S-oxide	1497.35	1724.65
Gancaonin U	2549.19	4481.23
Gentamicin A2	9950.91	10577.70
Geranyl diphosphate	6838.50	6952.24
Gln-Val-Glu-Arg	10911.32	15413.39
Glucoberteroin(1-)	4355.94	5013.02
Glucobrassicin-1-Sulfonate	7538.03	8673.14
Glucose	678770.79	573471.57
Glutaminyl-arginine	13034.49	14258.09
Glutethimide	1651.56	2299.23
Glycobismine A	4513.09	5317.77
Glycocholic acid	6670.04	7686.77
Grixazone B	2512.26	2237.80
Grossamide	6115.69	4358.63
Guaifenesin	3046.43	3695.47
Guaiol acetate	20048.94	21964.57
Heptadecanoic acid	12968.96	10467.58
Hexahydroxydiphenic acid	10058.68	9718.20
Hippuric acid	19268.53	18665.95
His-Leu-Lys-Tyr-Val	1721.41	1454.60
Homotrypanothione	845.53	684.81
Hydergine	3881.29	3594.60
Hydrocinnamic acid	5492.10	14458.76
Hydroxychlor	3186.37	9353.82
Hydroxyhomodestruxin B	2363.18	1947.63
Icaridin	2392.98	1903.26
Ile-Gln-Asn-Glu	19.77	22.23
Ile-Nap-OH	1713.94	2969.52
Ile-Phe-Val-Lys	5230.27	6374.11
Ile-TyrMe-OH	2903.63	2086.88
Impranine	33321.49	36406.33
Indirubin	3018.96	3308.88
Indole-3-propionic acid	37456.89	42820.57
Indole-3-ylacetyl-myo-inositol	3008.69	3689.81
Indole-4-carboxaldehyde	8778.06	7087.82
Indolepropanol phosphate	10197.98	13841.05
Indolylmethyl glucosinolate	30111.13	28550.79
Ingenol	2668.45	303.18
Isazofos	1603.90	921.70
Isobutyric Acid Anhydride	2549973.77	2570072.84
Isochlorogenic acid B	856.03	175.66
Isolan Bordeaux R	4210.12	4333.28
Janthitrem C	21600.81	20626.17
Jasmonic acid	18946.13	19579.97
JWH 203 N-pentanoic acid metabolite	2336.78	2098.90
Kaempferide(1-)	18342.25	18604.14
Kaempferol	4499.03	4999.38
Karwinskione	3207.74	2308.37
Ketoprofen glucuronide	3136.32	672.45
Kinamycin D	1108.66	771.52

10-Deoxymethynolide

4247.57

3933.36

10-Hydroxydecanoic acid

3756.41

4709.22

10-methylbenzo[g]pteridine-2,4(3H,10H)-dione

12239.03

14448.91

11,12,14-Trihydroxy-7-methoxy-8,11,13-abietatrien-20,6-olide

9.00

13.24

1,14-Dibromo-3,6,9,12-tetraoxatetradecane

2289.19

2843.87

11-deoxy PGE1

74.38

68.22

1,1-Dichloro-2-(4-chloro-2,3-dihydroxyphenyl)-2-(4-chlorophe...

291929.59

300442.66

12(13)Ep-9-KODE

6731.98

7750.28

1-(2,3,4,6-tetrahydroxyphenyl)-3-(3,4,5-trihydroxyphenyl)pro...

58224.00

63520.08

1,2,3,5-Tetrahydroxybenzene

206873.93

252691.71

1,2,3-Tris(chloromethoxy)propane

220499.21

222249.31

1,2,4,5,7,8-Hexathionane

4311.34

3594.41

1,2,4,8-Tetraacetoxy-7-hydroxy-3-(4-hydroxyphenyl)dibenzofur...

744.50

469.95

1,2,5-Oxadiazole-3,4-dicarboxylic acid

19824.58

1418.36

12alpha-Hydroxy-3-oxochola-4,6-dien-24-oic Acid

3199.61

4592.95

1-[(2-Aminoethyl)sulfanyl]-4-bromobenzene

1861.14

1688.42

1,2-Bis(4-hydroxy-3-methoxyphenyl)ethylene

22.14

22.57

1,2-Didecanoyl-sn-glycero-3-phosphocholine

61596.40

57551.74

12-Hydroxyjasmonic acid

2289.61

2451.39

13,14-dihydroxy-15-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-...

6519.12

22347.94

1,3-Bis(4-bromophenyl)thiourea

2767.34

4033.87

1,3-Diazaspiro[4.6]undecane-2,4-dione

13.41

19.37

14,15-DHET-d11

325.84

496.74

14,15-Epoxyeicosa-5z-enoic acid

358.59

337.75

1-(4-Chlorophenyl)-4-oxo-5-propoxy-cinnoline-3-carboxylic ac...

14804.68

11924.39

1,4-Dihydro-1-methyl-4-oxo-3-pyridinecarboxamide

3039.53

2651.03

1-(4-Fluorophenyl)piperazine

20.18

23.94

1-(5-Bromopyrimidin-2-yl)-3-piperidinol

489291.87

594592.00

1-(5-Fluoropentyl)-3-(2-iodobenzoyl)indole

24189.92

21055.51

1-(5-Iodopyridin-2-yl)piperazine

5583.93

6999.37

15(S)-Fluprostenol

5.42

12.84

1,6-Bis(4-hydroxybenzyl)-4-methoxy-9,10-dihydrophenanthrene-...

7621.45

6691.23

1,7-Bis(4-hydroxyphenyl)-3-heptanone

24399.26

17876.06

17-O-Acetylnorajmaline

699.98

615.01

19-Oxoandrostenedione

485.72

17.69

1-Acetyl-3-monostearin

655.95

532.11

1-cyclohexyl-3-[3-(1H-imidazol-1-yl)propyl]thiourea

4158.15

3601.10

1-cyclohexyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)thiourea

2962.71

3945.47

1D-1-O-Methyl-myo-inositol

5434.33

5248.32

1-Docosanoyl-glycero-3-phosphoethanolamine

697.98

274.93

1-Eicosanoyl-sn-glycero-3-phosphocholine

39711.74

26705.88

1H-imidazole-4,5-dicarbohydrazide

1988.58

2663.94

1-Hydroxy-2-naphthoic acid

33173.74

31735.51

1-Methylxanthine

1150303.70

1190786.82

1-Naphthylacetic acid

9802.54

28388.27

1-Octen-3-yl primeveroside

2141.94

2112.08

1-O-feruloyl-beta-D-glucose

3278.51

1884.47

1-O-Sinapoyl-beta-D-glucose

3365.59

2420.58

1-phosphatidyl-1D-myo-inositol 3-phosphate

34628.12

34906.32

[(1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydrox...

3932.82

4334.35

(1R,2S,3S,4R,6S)-4,6-diamino-3-[(3-amino-3-deoxy-alpha-D-xyl...

38793.69

34208.44

[(1R,3S,4R,8R,9E,13R,15R)-15-hydroxy-5-methylidene-6-oxo-7,1...

14249.31

2846.34

(1R,6S,7S)-9-[(Z)-2-Methoxycarbonyl-3-methylbut-1-enyl]-5,5-...

33514.02

26546.09

(1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-8,15-diazahexacyclo...

46635.69

51668.79

(1S,14S)-9,20,25-trimethoxy-15,30-dimethyl-30-oxido-7,23-dio...

56618.96

42082.81

[(1S,2S,3R,4S,7R,9S,10S,11S,12R,15S)-4,9,11,12,15-pentaacety...

3016.90

3994.38

(1S,4aS,11S,11aS,12aS)-3-carbamoyl-1-(dimethylazaniumyl)-4a,...

4986.69

9199.62

(1^S,5^S)-averufin

17907.52

20832.47

1-Tert-butyl-3-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylu...

22635.81

29055.72

(20S)-Cholesta-5-ene-3beta,17,20-triol

1400.96

1223.07

2-[(1-Methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]ethanol

2716.69

2363.71

2-[(1R,3S)-9-hydroxy-1-methyl-10-oxo-1,3,4,5-tetrahydrobenzo...

1671.03

2019.57

2-(2-Thienylcarbonyl)benzoic acid

1603.04

1830.56

2,3,3^,4,5-Pentachlorobiphenyl

27386.40

27605.81

2,3,4,5-Tetrahydroxypentanoic acid

6464.53

5579.27

2,3^-Bipyridine

12145.28

10026.93

[2,3-Dichloro-4-(3-hydroxypropoxy)phenyl]-2-thienylmethanone

4872.59

7273.49

2,3-Dihydro-2,3-dihydroxy-4-(4-hydroxyphenyl)-1H-phenalen-1-...

5963.04

6012.87

2,3-Dimercaptosuccinic acid

55091.19

58905.17

2,3-Dimethyl-6-geranylgeranyl-1,4-benzoquinol

25353.33

31149.84

2,3-Epoxyaflatoxin B1

5117.68

4707.09

2-[4-[2-[(2,4-Difluorophenyl)carbamoyl-heptylamino]ethyl]phe...

3304.46

3439.81

2-[[4-[4-(2,4-dimethoxy-6-methylbenzoyl)oxy-2-methyl-6-[(2S,...

2329.48

16196.98

2-({[(4-Bromophenyl)sulfanyl]acetyl}amino)benzoic acid

32722.67

39000.52

2-(4-Carboxyphenyl)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-...

2415.53

3106.68

2-[(4-Chlorophenyl)Sulfonyl]Acetic Acid

11365.37

12148.89

2,4-Dichloro-5-[(cyclopropylamino)sulfonyl]benzoic acid

2542.16

1880.31

2,4-Dihydroxyhept-2-enedioic acid

29316.92

29625.08

2,4-Dinitrophenol

19344.32

20091.08

2,4-Di-tert-butylphenol

99477.07

99992.71

2-[(4-Methylbenzyl)sulfanyl]aniline

2300.14

1844.79

2-(4-nitrobenzoyl)-N-phenylhydrazinecarboxamide

7789.25

6540.85

2,4-Toluenediamine

52313.74

52526.35

2,5-Bis(trifluoromethyl)benzenesulfonamide

248940.14

214794.82

2,5-Dimethyl-1,4-dithiane-2,5-diol

2069.47

2016.51

2,5-Dimethyl-3-(methyldithio)furan

4868.05

5303.27

2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazol-4(5H)-one

1550.94

892.88

28-Homobrassinolide

30462.72

24407.22

2-(Acetylamino)-N-[2-(Piperidin-1-Yl)phenyl]-1,3-Thiazole-4-...

3906.37

7099.49

2-Amino-1,2-bis(p-chlorophenyl)ethanol

4160.95

4462.72

2-Amino-3,5-dinitrothiophene

2415.61

2028.22

2-Amino-5-chloromuconate

2078.70

2714.34

2-Bromo-5-methylthiazole

4007.82

2950.11

2-Caffeoylisocitrate

2384.02

2249.72

2-Chloro-1-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-...

11724.68

11309.41

2-Chloro-4-biphenylol

564718.19

557483.95

2-chloro-N-(4-chlorophenyl)acetamide

6512.41

6590.51

2C-Methyl-D-erythritol 2,4-cyclodiphosphate

2664.95

3065.09

2-dehydro-D-gluconic acid

35319.08

35529.70

2^-Deoxycytidine

7025.27

5551.27

2^-Deoxyguanosine

1964.41

1149.90

2-Deoxystreptidine

3566.13

14171.26

[2-(Dimethoxymethyl)-1-heptenyl]benzene

3584.82

3405.95

2-Dodecylbenzenesulfonic acid

51051.97

71460.48

(2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate

8327.77

9852.08

2-Ethylbutanoic acid

79.94

77.62

2-[hydroxy-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phos...

2176.84

2302.72

2-Hydroxy-5-(thiophene-2-sulfonylamino)-benzoic acid

4306.11

2795.00

2-Hydroxyoctadecanoic acid

5496.92

4552.63

2-Hydroxyquinoline

36359.67

32097.51

2-Keto-6-acetamidocaproate

145.30

7973.73

2-Methyl-2-(methyldithio)propanal

1465.91

1650.63

2-Methyl-3-(pyrimidin-2-YL)propanoic acid

177290.82

199521.94

2-(Methylsulfanyl)-1-phenylethan-1-one

1657.18

1237.62

2-Naphthalenecarboxamide, 3-hydroxy-N-(4-methylphenyl)-

1065.09

1215.57

2-O-(3,5-Dimethoxy-4-hydroxycinnamoyl)-L-malic acid

177210.62

214916.60

2-O-(alpha-D-glucopyranosyl)-D-glyceric acid

83291.60

97442.21

2-O-alpha-mannosyl-D-glycerate

12004.99

28493.22

2-Oxophytanic acid

9875.62

9476.23

2-Oxopropyl-CoM

14856.63

12214.67

2-Oxosuberate

8053.18

5787.06

2-Phenylethyl D-glucopyranoside

3012.98

4815.89

[(2R,3R,4S,5S,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-hexanoyl...

3274.28

3036.18

[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydrox...

23820.23

25221.58

[(2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-...

9.57

7.25

[(2R,3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-fluorooxolan-2-yl]...

703118.37

508331.87

(2R,5R)-2-methylspiro[1,3-oxathiolane-5,3^-1-azabicyclo[2.2....

5811.74

5879.95

(2R,6S,7R,9R,12S,16S)-6-hydroxy-15-[(1S)-1-[5-(hydroxymethyl...

22537.56

33031.27

(2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-...

462433.51

257634.82

[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-y...

61708.42

42299.31

[(2S,3S,4S,5R,6R)-6-[(2S)-2,3-Di(octadecanoyloxy)propoxy]-3,...

7870.49

3719.61

(2S,3S,4S,5R,6R)-6-[[(4S,6aR,6bS,8aR,9R,14bR)-9-hydroxy-4-(h...

3064.59

1236.96

(2S,3S,4S,5R,6S)-6-[2-(4-chlorophenoxy)-2-methylpropanoyl]ox...

3888.77

2311.91

(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxoc...

3025.26

3116.90

(2S-3S)-versiconal hemiacetal

12030.37

9146.87

(2S)-7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-5-[(2S,3R,4S,5S...

1940.31

534.60

2-S-Cysteinyldopa

14991.74

27235.28

2-Thiophenecarboxaldehyde

63770.24

67477.08

2-(Trifluoromethyl)-1,3-benzothiazole-6-carboxylic acid

8438.48

9432.93

(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en...

6521.31

2135.98

3-(1H-benzimidazol-2-yl)propanehydrazide

2319.62

2522.95

3-(2-Chloro-5-fluorophenyl)-3-oxopropionitrile

815.00

7171.40

[3-(2H-1,3-benzodioxol-5-yl)-1-(4-methoxy-1-benzofuran-5-yl)...

6111.97

6759.96

[3-[2-Hydroxy-3-(2,4,6-trihydroxyphenyl)propyl]phenyl] hydro...

5486.69

2216.66

3-(2-Hydroxyphenyl)propanoic acid

19502.50

21519.97

3-(2-thienyl)-5H-indeno[1,2-c]pyridazin-5-one

4986.00

5288.05

3-{[(3,4-Dichlorophenyl)carbamoyl]amino}benzoic acid

62082.35

62880.32

3-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)-2-(sulfoo...

2474.88

2957.90

3,3-Bis(bromomethyl)-1-tosylazetidine

16063.48

13488.24

3-(3-Hydroxyphenyl)-3-hydroxypropanoic acid

489.75

531.82

3-{[(3-Methyl-1,2-Oxazol-5-Yl)methyl]sulfanyl}[1,2,4]triazol...

5398.99

5270.05

3,4,5-Trifluorobenzoic acid

10716.84

9793.42

3,4,5-trihydroxy-6-({11-hydroxy-13-oxo-6,8,20-trioxapentacyc...

1568.30

2032.10

3-(4-Bromophenyl)-5-(1-chloro-2-methylpropan-2-YL)-1,2,4-oxa...

16280.35

13317.75

(-)-3,4-Dihydro-3-hydroxy-8-methoxy-3-methylbenz(a)anthracen...

8022.74

6695.94

3,5,7,8-Tetrahydro-2-[4-(trifluoromethyl)phenyl]-4H-thiopyra...

3054.13

2203.36

3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambdachromen-1...

1583.87

2221.52

3-(6-hydroxy-7-methoxy-2H-1,3-benzodioxol-5-yl)propanoic aci...

258497.80

329730.28

3,8-Dihydroxy-1-methylanthraquinone-2-carboxylic acid

43590.05

62551.28

3alpha,12alpha-Dihydroxy-5beta-chol-6-en-24-oic acid

1340.96

1676.13

(3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol

23.98

177.69

3-carboxy-2,3-dihydroxypropanoate

198142.84

198586.62

3-Hexadecyl-4-methoxy-5-methyloxolan-2-one

32969.32

29167.60

3-Hydroxy-2-naphthoic acid

4973.40

22607.09

3-Hydroxydodecanoic acid

15.29

911.85

3-Hydroxyisovaleric acid

6195.78

5130.73

3-Hydroxymandelic acid

92758.41

93982.27

3-Hydroxytetradecanoic acid

1515.38

1206.97

3-(Imidazol-4-yl)-2-oxopropyl phosphate(2-)

296892.81

157575.07

3-Indolebutyric acid

7915.70

9717.58

3-Mercaptopyruvic acid

13582.55

13356.91

3-Piperazin-1-ylthiolane 1,1-dioxide

5275.58

9550.91

(3S)-versiconol acetate

22077.71

21621.88

3-tert-Butyl-4-hydroxyanisole

1890.96

1598.08

4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-...

1695.27

2250.59

4-(3-Hydroxy-2-naphthyl)-2-oxobut-3-enoic acid

4867.83

5069.39

4-(3-Hydroxybutyl)phenol

10566.96

11030.36

{4-[3-oxo-3-(2,3,4,6-tetrahydroxyphenyl)prop-1-en-1-yl]pheny...

11491.61

19307.01

4,4,4-Trifluorobutyric Acid

584.34

1349.00

4,4^,7^-Trimethoxy-1,1^-biphenanthrene-2,2^,7-triol

1512.35

1682.51

4,4^-Diamidino-1,5-diphenoxypentane dihydrochloride

2318.11

2129.29

4,4^-Methylenebis(2-methylaniline)

185.50

121.54

4,4^-Sulfonyldiphenol

2265.79

2560.06

4,5-Dihydroxynaphthalene-2,7-disulfonic acid

31716.57

22797.09

4-amino-N-methyl-N-phenylbenzenesulfonamide

5090.06

4773.90

4-Bromo-2-{[(3,5-dichlorophenyl)amino]methyl}phenol

88020.19

56417.93

4-Bromo-n-propylbenzenesulfonamide

10885.43

8035.81

4-Chloro-2-[(furan-2-ylmethyl)ammonio]-5-sulfamoylbenzoate

52963.74

28315.83

4-Chloro-3-sulfamoylbenzoic acid

4988.59

3075.42

4-Chloro-5-sulfamoylanthranilic acid

23751.54

30505.22

4-Chloro-6-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine

4232.11

4163.62

4-Chlorochalcone

6527.73

6057.35

4-Chloro-L-phenylalanine

59809.05

60795.41

4-Chloromethyl-2-(2-fluoro-phenyl)-5-methyl-oxazole

1099.96

1126.87

4-(Chloromethyl)-2-(4-methylphenyl)-1,3-thiazole

1577.68

2086.02

4-(chloromethyl)-7-hydroxy-8-methyl-2H-chromen-2-one

5370.38

9818.04

4-chloro-N-[3-(dimethylamino)propyl]-3-nitrobenzene-1-sulfon...

997.56

1171.84

4-Fluoro-3-nitrobenzotrifluoride

8206.85

8296.81

4-Fumarylacetoacetic acid

2851.67

2866.40

4H-(1,2,4)Triazolo(4,3-a)(1,4)benzodiazepine, 8-chloro-6-(2-...

1684.08

3326.90

4-Hydroxy-2-methylquinoline

187985.42

186056.53

4-Hydroxyandrostenedione glucuronide

4785.62

6542.56

4^-Hydroxywarfarin

724806.37

741895.50

4-Methoxycinnamic acid

26635.96

31780.81

4-Methyloctanoic acid

1172.87

1392.01

4-(Methylsulfonyl)-2-nitrobenzaldehyde

28382.92

25399.36

4-Nitrobenzo[c][1,2,5]thiadiazol-5-amine

510.12

591.33

4-Oxoretinoic acid

896.69

827.37

4-Oxoretinol

1778.03

1552.82

(4S,5Z,6R)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-...

2.44

4.64

5,12,14-trihydroxy-9-oxo-8,17-dioxatetracyclo[8.7.0.0(2),.0(...

6841.36

8544.52

5,12-Dihydroxyicosa-6,8,10-trienoic acid

3305.53

4296.20

5-[(2-Chlorophenyl)methyl]-4,5-dihydrothieno[3,2-c]pyridine

856.11

2210.41

5-(3,4-Diacetoxybut-1-ynyl)-2,2^-bithiophene

30598.91

32101.90

5-[(3aR,4S,5S)-5-hydroxy-4-(4-methyl-3-oxooct-1-en-6-ynyl)-3...

5641.47

5852.86

5,6-Epoxy-5,6-dihydro-12^-apo-b-carotene-3,12^-diol

177.16

180.60

5-Acetamidovalerate

1282.69

1301.84

5-Bromo-2-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)thiophe...

70636.68

74588.22

5-Bromo-2-chloro-3-methoxypyridine

209864.92

122973.77

5-bromo-N-(4,6-dimethylpyridin-2-yl)furan-2-carboxamide

15646.89

14589.15

5-bromo-N-(4-chloro-2,5-dimethoxyphenyl)furan-2-carboxamide

66787.90

68749.93

5-Carboxy-2-oxohept-3-enedioate

1346.28

1351.02

5-Chloro-2-(methylamino)benzophenone

2355.90

2915.05

5-Chloro-2-(piperidin-1-yl)pyrimidine-4-carboxylic acid

2225.14

2013.76

5-Chloro-3-(4-methylsulfonylphenyl)-2-pyridin-3-ylpyridine

74627.22

49648.73

5-Chloro-6^-methyl-3-(4-(methylsulfonyl)phenyl)-[2,3^-bipyri...

1407.23

1313.09

5-(dithiolan-3-yl)-N-[3-[5-(dithiolan-3-yl)pentanoylamino]pr...

1453.97

603.42

5-Formyl-2-hydroxyhepta-2,4-dienedioic acid

86258.90

87601.23

5-Hydroxyindoleacetic acid

4051.13

3727.87

5-Hydroxymethylcytidine 5^-phosphate

54046.57

45127.49

5-Hydroxypseudobaptigenin

255402.57

246738.57

5-phospho-alpha-D-ribose cyclic-1,2-phosphate

9830.67

5905.38

5-Propyl-2h-tetrazole

6613.08

6274.90

(5S,6Z,8E,10E,12R)-5,12-dihydroxyicosa-6,8,10-trien-14-ynoic...

9263.65

9579.33

{6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-4H-chr...

4133.72

1391.51

6-(2-ethenyl-5-hydroxy-4-methoxyphenoxy)-3,4,5-trihydroxyoxa...

62446.10

56933.90

6,8a-Seco-6,8a-deoxy-5-oxoavermectin^^2b^^aglycone

2941.14

2218.96

6,8-Dichloro-2,3-dihydro-1H-quinolin-4-one

15815.90

16334.62

6-Bromo-2-naphthol

2088.12

2553.95

6-Bromoquinoline-2-carbaldehyde

4130.32

1488.67

6-Chloro-2-(2-chloroethyl)-1H-benzimidazole

2831.41

2774.54

6-[(E)-3-carboxy-2-methylprop-2-enoxy]-3,4,5-trihydroxyoxane...

5276.49

6422.63

[6-hydroxy-3-[(Z)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]-2-me...

4069.03

7095.26

6^^-O-Acetylholocalin

29512.37

30079.58

6-Phenyl-1,2,4-triazine-3,5(2h,4h)-dione

2744.41

2990.96

6-tuliposide B

752.25

864.83

7-(6-Oct-1-enyl-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl)hept-5...

61136.65

66946.08

7^,8^-Dihydro-8^-hydroxyreticulataxanthin

598.95

3049.34

7,8-Dihydromonapterin 3-triphosphate

6728.53

7972.13

7-Hydroxy-2,5-dimethyl-4H-1-benzopyran-4-one

10307.76

6096.17

7-Hydroxylauric acid

5637.31

1204.08

(+)-7-iso-Jasmonic acid

9247.92

14283.98

7-Methoxy-3-(4-methoxyphenyl)-4-phenylchromen-2-one

6984.85

6370.70

7-Methylxanthine

426620.52

377377.62

(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate

643.10

666.01

8,15-DiHETE

11244.74

8183.73

{8-[2-(acetyloxy)propan-2-yl]-2-oxo-2H,8H,9H-furo[2,3-h]chro...

5682.85

5893.93

8-[(Aminomethyl)sulfanyl]-6-sulfanyloctanamide

224.51

0.63

8-Chloro-2-dibenzofuranol

348.63

415.20

(8E,10Z,13Z,15E,19Z)-7,17-dihydroxydocosa-8,10,13,15,19-pent...

13299.83

11794.19

(+)-8^-Hydroxyabscisic acid

2470.39

280.37

9,10-Dihydroxystearic acid

3464.43

3132.75

9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid

1477.57

1401.07

9-Bromo-6H-indolo[2,3-b]quinoxaline

34239.89

28214.74

9-oxo-15R-hydroxy-16,16-dimethyl-5Z,13E-prostadienoic acid

14223.74

17612.56

9S,15S-dihydroxy-5Z,13E-prostadienoic acid

57310.58

72980.47

Abacavir

48.57

480.61

Ac-Asp-Glu-Glu

339.44

312.97

Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]-

2317.55

2812.16

Acetaminophen

3573.99

6081.19

Acetylhomoserine

222.94

193.03

Acetylpterosin C

0.50

0.87

a-Chloralose

47881.07

51430.39

Adouetine X

80649.33

60906.46

Aerobactin

236.59

995.48

Allodesmosine

2361.80

1722.42

all-trans-5,6-Epoxyretinoic acid

1297.31

1736.65

alpha-Antiarin

1464.48

1514.89

alpha-Glutamylaspartic acid

10453.15

9710.08

alpha-Guanidinoglutaric acid

5008.21

3620.69

alpha-Neup5Ac-(2->6)-D-Galp

1966.70

549.38

Amaranth

29135.30

17857.91

Amentoflavone

555.89

1774.56

Amylose

8106.12

7706.17

Angelicin

2850.34

3454.54

Apigenin 7-sulfate

5942.11

10069.87

Arabinonic acid

48419.42

50844.21

Arachidonic acid

18741.43

6908.16

Arachidonoyl Serotonin

61619.77

67553.13

Arbutin 6-phosphate

17462.05

16273.28

Arg-Gly-Glu-Val-Leu

71.68

79.83

Armillarin

7615.68

6928.86

Asp-Asp

21013.52

8730.17

Atrazine

4234.47

8274.01

Avermectin A1a aglycone

3664.34

3081.19

Avocadene 1-acetate

1783.30

768.53

Avocadene 2-acetate

4252.44

3964.51

Azelaic acid

5496.99

4246.21

Azothoate

3390.22

3868.31

Azotochelin

2207.59

1156.91

Bacteriopheophytin a

91271.49

39563.14

Barbital

6465.20

4632.70

b-Citraurinene

8920.95

8989.38

Belinostat

3530.80

3932.95

Bentazone

4049.07

4728.21

Benzidine-2,2^-disulfonic acid

6348.78

6492.15

Benzoic acid

1173.03

1267.47

beta-Citraurin

28122.36

19177.00

beta-D-Glucose pentaacetate

758.24

1751.78

Betulinic acid

19982.06

3077.05

Betulonic acid

3984.84

220.71

Biliverdine

322.47

942.86

Biotinamide

25.21

29.71

Bis(1-inositol) -3,1^-phosphate 1-phosphate

40275.96

65370.47

Bis(4-nitrophenyl) hydrogen phosphate

3664.56

4386.10

Bromhexine

1741.77

1693.24

Bropirimine

8929.68

10681.52

Butoxycarbonylmethyl butyl phthalate

249.26

282.57

Butyl undecylenate

782.90

804.37

C7H11NO3

3333.80

2632.37

Caffeic acid phenethyl ester

25.36

1498.25

Caftaric acid

16424.57

13122.25

Calcium carbimide

46946.58

57515.58

Calotropin

949.07

1607.13

Carboxyphosphamide

2139.43

3774.67

Cardamonin

95.03

1075.77

Carnosol

5830.83

1550.21

CDP trianion

24642.95

31186.25

Ceanothine D

1254.28

2111.24

Cellobiono-1,5-lactone

2130.47

2469.27

Cembrene C

1920.34

1531.71

Cepharadione B

5577.11

5383.76

Chalconaringenin 4^-glucoside

2385.83

1555.07

Chloramphenicol 3-acetate

10394.28

11804.43

Chloramphenicol sodium succinate

3823.30

14055.37

Chlorimuron

7438.71

7265.34

Chlorophenol red

105828.86

69734.16

Chloroxuron

3178.59

2635.99

Chorismic acid

81612.23

96897.12

Chromocarb

410073.19

412343.25

cis-12-Sulfojasmonate

12801.72

11382.52

cis-3,4-Phenanthrenedihydrodiol-4-carboxylate

4647.76

7461.72

cis-Aconitic acid

2245.44

2001.31

cis,cis-Muconic acid

2829.78

2853.89

cis-Dihomoaconitic acid

1845.13

2452.97

Clioquinol

154964.06

163072.86

Clodinafop

8924.78

4853.59

Clorgiline

6273.81

8199.12

Confertifoline

58023.83

49827.55

Coniferyl acetate

4235.36

4350.50

Coroxon

24968.52

16661.55

Coumestrol

80889.08

94356.46

cyclo[DL-Ala-DL-xiIle-DL-Pro-DL-Leu-DL-Leu-DL-Ser-DL-Phe-DL-...

13050.16

5357.07

Cyclooctat-9-ene-5,7-diol

10024.16

12259.97

CYCLOPIAZONIC ACID

57308.96

51364.74

Cyclothiazide

531880.65

417423.40

Cysteylisoleucyllysine

2581.27

1300.23

Cytidine-5^-diphosphate

228120.09

222442.23

Cytidine, cyclic 2^,3^-(hydrogen phosphate), monosodium salt

4807.40

4519.51

Cytidine-monophosphate

116360.24

159303.34

Cytochalasin Opho

5771.32

2958.48

Daidzein

1832909.31

1792330.54

D-Alanyl-alanyl-poly(glycerolphosphate)

7545.23

10749.14

Dapt

18759.66

13627.48

Deacetoxy(7)-7-oxokhivorinic acid

9327.11

9961.17

Deacetylcephalosporin C

598.50

651.89

Dehydroabietic acid

3317.29

1106.38

Dehydrochorismic acid

15640.00

10075.95

delta-Tocotrienol

2069.21

2636.97

D-Erythrose

46072.32

47951.78

Desmethylcitalopram

1757.23

1641.64

D-Fructose

2978.96

3509.79

D-Fructose-1,6-Biphosphate-Trisodium Salt

37809.78

41703.97

D-Galactose

100029.80

101031.76

Diammonium ethylenebis(dithiocarbamate)

7330.55

6810.08

Dichloroarcyriaflavin A

8836.50

12522.42

Dichlorprop

16281.76

16726.69

Dichlorprop-P

367329.05

375786.06

Diclofop-methyl

249.95

144.81

Diesaconitine

2002.48

2453.36

Dihomo-gamma-linolenic acid

3194.97

1535.37

Dihydrojasmonic acid

355.18

276.29

Dihydroroseoside

11845.48

16769.53

Dihydroxyacetone

4754.52

2838.91

Diloxanide furoate

28578.76

21375.00

Dimethyl 2,6-dibromoheptanedioate

5861.55

6261.63

Dimethylaminopropionylphenothiazine

21.87

18.70

Dinoprost tromethamine

14070.98

11436.72

Dinoterb

11472.50

7854.31

Diosgenin

8058.70

8352.56

Diphenylmethanol

11015.51

9034.20

Dizocilpine

14602.91

14184.27

D-Maltose

959.53

816.23

D-Mannose

10340.51

9457.89

Docosanedioic acid

1627.62

1664.57

D-ribofuranose-2,5-bisphosphate

134061.05

138412.88

D-Ribulose 1,5-bisphosphate

363366.61

366904.86

D-Tartaric acid

1033.29

818.45

Dulcitol

9592.55

18490.60

D-Xylonic acid

6414.39

4489.03

D-Xylono-1,4-lactone

30148.24

27263.59

Dye X-13046-124B

9498.60

15048.50

Dye X-5380-110B

3988.97

4389.95

ent-6R,16bOH,17-Trihydroxy-7-oxo-6,7-seco-19,6-kauranolide 6...

4398.23

3825.14

Epimelibiose

62549.62

68669.60

Epoxideoxycorticosterone acetate

4736.55

6369.19

Epoxyoleic acid

3786.17

3923.05

Erinacine P

1642.50

939.96

Ertapenem

2322.22

1866.42

Estradiol acetate

20092.59

17067.31

Estrone glucuronide

221862.25

230414.05

Ethyl 1-(chlorosulfonyl)piperidine-3-carboxylate

8115.57

9455.61

Ethyl 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylat...

1610.97

1790.45

Ethyl 4,6-dibromo-5-hydroxy-2-methyl-1-benzofuran-3-carboxyl...

87253.20

71659.33

Ethyl dodecanoate

3415.19

2436.70

Etidronic acid

75456.33

69710.81

(+)-Eudesmin

24218.10

23859.96

Eugenol sulfate

1894.16

1795.04

Everzol Orange BN

17957.28

18885.02

FAA(17:1)

4176.98

2579.72

Fenoldopam

2907.22

2962.40

Fenpiclonil

11886.91

7727.46

Fenthiaprop

4619.63

4698.95

Fenuron

18651.88

12850.87

Fenuron tca

38107.47

41681.92

FFA(10:0)

2961.58

2923.99

FFA(12:0)

7443.91

7055.18

FFA(14:0)

17311.12

17807.01

FFA(16:0)

6815.70

8888.09

FFA(16:1)

44936.52

27715.69

FFA(18:0)

373051.46

369076.90

FFA(18:1)

69034.01

67519.27

FFA(18:2)

93972.23

69223.75

Fialuridine

73800.63

76892.46

Flavonol 3-O-(6-O-malonyl-beta-D-glucoside)

3916.73

1095.11

Florfenicol

38134.47

29205.59

Flubendiamide

7211.82

12202.65

Fludrocortisone acetate

4210.48

5137.30

Fluoranthene

1597.03

1242.07

Fluorouracil

2937.00

2412.47

Fluoxetine glucuronide

46268.54

6261.76

Fluprostenol

4229.24

5712.35

Flurprimidol

3933.84

3929.83

Forskolin

1962.63

2568.99

Fructosyl-lysine

6296.35

21289.44

Frutinone A

8136.22

14136.69

Fumagillol

2871.49

2483.18

Furmecyclox

15502.53

17030.45

Fursultiamine hydrochloride

9651.68

10051.92

Galactonic acid

570236.24

670053.12

gamma-L-Glutamyl-S-(hercyn-2-yl)-L-cysteine S-oxide

1497.35

1724.65

Gancaonin U

2549.19

4481.23

Gentamicin A2

9950.91

10577.70

Geranyl diphosphate

6838.50

6952.24

Gln-Val-Glu-Arg

10911.32

15413.39

Glucoberteroin(1-)

4355.94

5013.02

Glucobrassicin-1-Sulfonate

7538.03

8673.14

Glucose

678770.79

573471.57

Glutaminyl-arginine

13034.49

14258.09

Glutethimide

1651.56

2299.23

Glycobismine A

4513.09

5317.77

Glycocholic acid

6670.04

7686.77

Grixazone B

2512.26

2237.80

Grossamide

6115.69

4358.63

Guaifenesin

3046.43

3695.47

Guaiol acetate

20048.94

21964.57

Heptadecanoic acid

12968.96

10467.58

Hexahydroxydiphenic acid

10058.68

9718.20

Hippuric acid

19268.53

18665.95

His-Leu-Lys-Tyr-Val

1721.41

1454.60

Homotrypanothione

845.53

684.81

Hydergine

3881.29

3594.60

Hydrocinnamic acid

5492.10

14458.76

Hydroxychlor

3186.37

9353.82

Hydroxyhomodestruxin B

2363.18

1947.63

Icaridin

2392.98

1903.26

Ile-Gln-Asn-Glu

19.77

22.23

Ile-Nap-OH

1713.94

2969.52

Ile-Phe-Val-Lys

5230.27

6374.11

Ile-TyrMe-OH

2903.63

2086.88

Impranine

33321.49

36406.33

Indirubin

3018.96

3308.88

Indole-3-propionic acid

37456.89

42820.57

Indole-3-ylacetyl-myo-inositol

3008.69

3689.81

Indole-4-carboxaldehyde

8778.06

7087.82

Indolepropanol phosphate

10197.98

13841.05

Indolylmethyl glucosinolate

30111.13

28550.79

Ingenol

2668.45

303.18

Isazofos

1603.90

921.70

Isobutyric Acid Anhydride

2549973.77

2570072.84

Isochlorogenic acid B

856.03

175.66

Isolan Bordeaux R

4210.12

4333.28

Janthitrem C

21600.81

20626.17

Jasmonic acid

18946.13

19579.97

JWH 203 N-pentanoic acid metabolite

2336.78

2098.90

Kaempferide(1-)

18342.25

18604.14

Kaempferol

4499.03

4999.38

Karwinskione

3207.74

2308.37

Ketoprofen glucuronide

3136.32

672.45

Kinamycin D

1108.66

771.52

Kirenol

8734.85

6617.80

L-3-Cyanoalanine

56327.58

49947.12

L-4-hydroxyphenylglycine-L-arginyl-D-4-hydroxyphenylglycine-...

1890.09

1549.66

L-4-Hydroxyphenylglycyl-L-arginine

762.21

751.02

L-cystine

43429.96

41575.02

(-)-leukotoxin B

7566.50

4774.75

leukotriene C4(2-)

6017.64

5030.06

leukotriene E4

9949.69

9924.78

Leu-Ser-Ser-Asp-Ile

7103.67

10657.41

L-gamma-glutamyl-D-alanine

36377.73

25465.54

Lithocholic acid

10448.28

7752.76

Lolitrem K

6112.32

4348.11

Lonchocarpol A

8551.51

11784.08

Lovastatin acid

2316.94

2383.27

LPC(0:0/18:2)

4201.88

3456.11

LPC(18:0/0:0)

7420.22

5125.24

LPE(16:0/0:0)

1379.80

709.13

L-Tryptophan

3010.74

727.15

Lucidin

15568.94

30412.99

[Lys6] Leu-Enkephalin

9104.22

9214.81

Lys-Arg-Leu-Glu

27327.63

31159.13

Lys-Glu-Ile-Arg

733.00

1196.45

Lys-Tyr-Thr-Arg

1688.42

1838.40

MAFP cpd

801.16

644.52

Malabaricano

6437.79

174.90

Mallotochromene

1354.14

107.23

Maltose

58856.30

64413.01

Maritimetin

593.15

3806.88

MCPA-thioethyl

12027.28

9975.50

Mecarphon

205071.33

160513.24

Mepanipyrim

226881.76

194931.82

Mepenzolate bromide

1691.03

1856.91

Mercaptopurine

14269.68

14318.18

Mesotartaric acid

52463.06

46160.83

Metabolite M6

27962.08

25287.73

Methanesulfonamide, N-[2-[ethyl(3-methyl-4-nitrosophenyl)ami...

1553.38

1626.01

Methazolamide

11061.78

11928.94

Methionol

99176.29

99062.90

Methyl aminolevulinate hydrochloride

2658.51

2594.72

Methyl beta-D-galactopyranoside

3803.94

3842.28

Methylenediphosphonic acid

15576.09

15692.95

Methylisoeugenol

1109.32

912.75

Methylparaben

1552.61

1317.68

Methylprednisolone hemisuccinate

34289.31

34288.98

Met Kinase Inhibitor

527110.92

231899.27

Mibefradil

22039.76

19851.29

Mirasan

836.12

1368.34

Mirtazapine

2808.70

2261.97

Musanolone C

36047.74

37308.10

N-(1-Deoxy-1-fructosyl)histidine

1792.31

1598.08

N2-(Carboxyethyl)-L-arginine

4582.58

8352.96

N(3)-fumaroyl-(S)-2,3-diaminopropanoic acid

2370948.78

2702350.87

N-(4-chlorophenyl)-2,8-dimethylquinolin-4-amine

5992.91

10461.69

N-Acetyl-D-mannosamine 6-phosphate

18013.87

17978.18

N-Acetyl-L-aspartate

6101.31

6744.15

N-Acetyl-L-citrulline

3.67

7.51

N-acetylmuramic acid 6-phosphate

15193.90

14059.39

N-Acetylproline

267876.90

222053.65

N-Acetylvanilalanine

1580.75

2196.07

Nafoxidine

5961.94

7049.31

Naftopidil

6806.82

12317.03

N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine

3182.55

1639.73

Naltrindole

5015.90

5393.31

Nap-Gly-OH

146933.33

136882.20

N-benzyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

7001.36

5879.17

N-Benzyl-2-bromo-2-methylpropanamide

9682.86

6771.30

N-benzyl-2-chloroquinazolin-4-amine

7981.10

6444.78

Neamine

5561.86

140.39

Nebramine

2603.07

456.42

Neoagarotetraose

10346.85

10332.83

Neobanin

1024.87

834.31

Neokestose

7511.74

8133.06

N-glycoloyl-D-glucosamine 6-phosphate

455.54

229.21

Nitazoxanide

262836.48

174754.31

N,N-dimethylarginine

7.59

10.41

Nomilin

1526.98

11932.78

Nordihydrocapsiate

99.90

144.28

Norethindrone acetate

41516.60

41813.86

Novaluron

53382.88

55479.93

Novapikromycin(1+)

4072.01

4094.23

Ochrolifuanine A

6995.70

6949.93

O-Desmethylnaproxen

165900.27

171838.22

(-)-Oleoside 11-methyl ester

125.47

147.12

Ombitasvir

3218.19

1288.49

Orange I

6898.22

7848.83

Osalmid

3908.27

3956.69

Oxaloglutarate

89379.32

50243.93

Oxoadipic acid

28409.90

52782.54

OxPC 34:1+1O(1Cyc)

1106.45

444.29

Oxprenolol

839.20

623.46

Oxymetazoline hydrochloride

1346.32

1811.37

Palmidin A

22283.71

37880.47

Palmidin C

6859.36

4353.85

Palmitic acid

7448.37

9720.86

PE(22:4(7Z,10Z,13Z,16Z)/P-18:1(11Z))

18545.30

15412.72

Pendimethalin

8653.78

11774.23

Pentadecanoic acid

25288.33

21528.94

PG(16:1(9Z)/18:3(6Z,9Z,12Z))

7143.91

2861.46

phenyl 5-phosphono-alpha-D-ribofuranoside

3725.79

3730.51

Phenylacetic acid

1443.59

2369.61

Phenytoin sodium

9163.01

8889.42

Phe-Thr-Lys-Lys

5133.64

3706.13

Phospho-L-arginine

5294.85

8160.17

Picloram

13291.62

13465.12

Picrocrocin

1135.77

1266.10

Pinellic acid

3495.31

2622.53

Pinolenic acid

5871.54

6105.05

piperolactam C

6701.40

5865.01

Plastoquinone 8

1521.25

1402.90

Platelet activating factor

525.33

452.86

Poly(galactosylglycerol phosphate)

1592.65

923.70

Prednisone acetate

475.31

520.55

Pregn-4-ene-3,20-dione, 17-(acetyloxy)-

2440.61

2053.41

Pregnenolone sulfate

3516.42

7953.34

Procion Yellow MX-8G

6828.48

7319.04

Propionic acid, 3-(purin-6-ylthio)-

22833.74

21900.86

Propofol Glucuronide

5669.02

7053.58

Propyl 1-(propylsulfinyl)propyl disulfide

20196.88

24009.65

Prostaglandin E2 p-benzamidophenyl ester

3305.96

3779.36

Prostratin

17218.30

14156.51

PS(18:2(9Z,12Z)/22:2(13Z,16Z))

940.29

5889.91

Pseudolaric acid B

776.24

996.95

Psychosine sulfate

17960.46

15089.47

Pyridoxal phosphate

28354.14

30550.97

Pyroxsulam

5091.72

5004.50

Quinethazone

2252.89

3244.22

Radicicol

23928.12

19543.66

Raffinose

18339.86

25765.48

Retinyl ester

15172.22

5156.76

Rhamnose

71383.41

53552.82

Rhodomycin D

1944.30

2062.50

Ribostamycin

221573.06

237844.90

Ribosylparomamine

2343.01

2495.02

Riesling acetal

18536.75

13885.97

Rofficerone

40890.92

34051.31

Rutaecarpine

23375.59

20686.90

S-(2-Hydroxyethyl)glutathione

2629.66

811.88

Saccharin

75478.76

42984.74

Salidroside

4741.93

6552.61

Sapelin A

3411.50

8955.18

Sappanone A dimethyl ether

0.50

0.49

Sciadonic acid

86149.51

97162.12

(S,E)-3-(6-bromopyridin-2-yl)-2-cyano-N-(1-phenylbutyl)acryl...

1040420.33

977140.34

Sedoheptulose

28826.58

5860.57

Sedoheptulose 1,7-bisphosphate

73504.62

75040.12

Selinexor

3106.09

3087.46

Selumetinib

2903.93

2452.38

Senaetnine

8858.36

9088.01

Ser-Asp-Thr-Glu

8275.11

1552.62

Sesamex

12366.69

21265.33

Silicristin

12110.02

16971.41

Sinalbin A

35804.28

36896.46

Sinapyl alcohol

7109.96

6606.67

Sodium dodecyl sulfate

4810.86

3275.36

Sodium glucuronate

3322.39

2424.27

Sodium (R)-5-((S)-1,2-dihydroxyethyl)-4-hydroxy-2-oxo-2,5-di...

5672.64

3545.73

Suberic acid

1860.81

1562.55

Sulfadimethoxine

4100.03

5504.76

Sulfaphenazole

4266.39

2840.86

Sulochrin

741686.53

933823.06

(S)-versiconol

104.93

124.91

Syringin

14541.16

6021.84

Tartaric acid

7818.89

10525.07

Taurohyodeoxycholic acid

3810.14

2892.04

Tectoridin

71294.72

91541.85

Telaprevir

4076.28

2916.07

Terpendole G

6326.04

1471.93

tert-butyl 4-(1H-indol-4-yl)piperazine-1-carboxylate

1485.20

372.73

Tert-butyl 4-((3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)methoxy...

3371.20

5579.58

Tetrahydrothiophene-2-carboxylic acid

15062.51

14148.17

TFPI hydrochloride

5963.18

10832.41

TG(18:2(9Z,12Z)/18:3(9Z,12Z,15Z)/18:3(9Z,12Z,15Z))

1636135.90

1372806.92

Thapsigargin

10144.95

11183.85

Thelephantin A

2257.22

1230.96

Thiodicarb

14368.31

8715.79

Thiodiglycolic acid

4268.09

4322.45

Thiosulfuric acid

17109.29

18854.12

(-)-Threo-isodihomocitric acid

4966977.39

5909926.09

Threoninyl-Isoleucine

13183.53

14182.75

Thr-Lys-Ser-Lys

1545.85

1987.71

Thymidine-5^-triphosphate

31107.16

33415.18

Tilmicosin

10549.34

3926.38

Tioclomarol

8883.83

9899.09

Tolbutamide

2620.64

403.99

Traumatic acid

11413.35

10867.45

Trehalose

222767.55

244339.70

Trehalose-6-phosphate

9681.22

4900.09

Trimethylenetetraurea

11911.40

5170.42

Trimethylolpropane

1359.42

2287.18

Tris(4-chlorophenyl)methanol

2565.59

2054.22

Trolox

5336.39

943.97

Trp-Phe4Cl-OH

49782.32

6944.72

Typhaneoside

1588.17

573.25

Tyr-Glu-Val-Lys

82632.61

62307.51

UDP-alpha-D-glucuronate(3-)

2744.49

12554.19

Vanillin

1988.65

1453.34

Veliparib

2906.29

3019.93

Versicolorin A

5811.53

5388.25

Versicolorin B

2531.82

2835.20

Withanolide D

9064.68

13136.26

Xanthosine-5^-monophosphate

15491.79

15431.29

Xylobiose

2446.13

1059.39

[(Z)-[7-methylsulfinyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(...

2265.72

2188.09

Zinniol

25832.52

21788.15

Zopiclone

4554.10

4956.23

Data for ST003736

Factors:

F1	Sample date:3 day \| \| Group:T-G3
F2	Sample date:9 day \| \| Group:T-G9