Metabolomics Workbench : NIH Data Repository : Analyze Studies

Metabolite structure	F1	F2	F3	F4
(10E,15Z)-9,12,13-Trihydroxyoctadeca-10,15-dienoic acid_RT2	3737969.67	1352987.50
10-Nitrooleic acid_RT1	274607.33	563013.50
11-dehydro TXB2	1112339466.67	1135201300.00
11Z-octadecen-9-ynoic acid	3384545.67	5151208.33
11Z-Octadecenylcarnitine_RT2	79235585.00	95504720.00
12,13-EpOME	14492548.67	17516380.00
1,2,3-Benzenetriol_RT2	4852497.33	4967061.00
1-(2,4-Dimethoxyphenyl)-1H-pyrrole-2,5-dione	56043714.00	27833546.67
12-amino-dodecanoic acid	17076136.67	19342976.67
12-HOME(10E)	477316.33	942850.67
12-Hydroxy-12-octadecanoylcarnitine_RT5	-	44168100.00
1-(2-Hydroxyethyl)-2,2,6,6-tetramethyl-4-piperidinol	258406.33	310168.00
12-oxo-13-hydroxy-9-octadecenoic acid_RT4	11221023.33	8582740.33
1-(2-Pyrimidinyl)-3-piperidinamine	2699399.33	2942273.67
1,2-tetracosanediol	24479150.00	-
13^-Carboxy-alpha-tocotrienol	3288722.67	3595847.00
13-HOTE_RT1	1026531.67	1097429.00
(.+/-.)13-HpODE_RT3	15041120.00	13574660.67
13-OxoODE_RT1	1636694.33	1685479.50
13-OxoODE_RT3	14635633.33	12836842.00
14-Deoxy-12-hydroxyandrographolide	1198671333.33	1226934900.00
1,4-Dibutyl benzene-1,4-dicarboxylate_RT1	257627200.00	179194466.67
1,4-Dibutyl benzene-1,4-dicarboxylate_RT2	477837633.33	395652033.33
14-Epiandrographolide	1161675400.00	1188204733.33
1-(4-Fluorophenyl)-3-(trifluoromethyl)-1H-pyrazol-5-ol	3717649.33	4223870.33
15-HETE-DA	1570275.33	724713.67
15-keto-PGE2	1263617766.67	1297554833.33
15(R),19(R)-Hydroxyprostaglandin E2	1050712633.33	1071659433.33
15(S)-15-methyl PGF2.alpha. isopropyl ester_RT1	1631579500.00	1258848333.33
15(S)-15-methyl PGF2.alpha. isopropyl ester_RT2	604548800.00	133013550.00
1,6-Dimethoxy-9H-carbazole-3-carboxaldehyde_RT2	114171600.00	102492493.33
16-phenoxy tetranor PGF2.alpha. methyl amide	37166960.00	278547166.67
17-Acetoxygrindelic acid	627239133.33	286325133.33
17-trans-Prostaglandin E3	1014270833.33	1033839966.67
1-(8-[5]-ladderane-octanoyl)-2-(8-[3]-ladderane-octanyl)-sn-...	-	2678595.00
1,8-Octanedithiol_RT3	45440613.33	47756850.00
18-oxo-nonadecanoic acid	43342376.67	67157993.33
1,9-Dideoxyforskolin	674900800.00	311416266.67
19R-hydroxy-PGA2	1277299533.33	1312632133.33
19R-hydroxy-PGB2	1025126166.67	1047593000.00
19(R)-Hydroxyprostaglandin B2	1248199733.33	1280953433.33
1alpha,25-dihydroxy-24-oxo-22-oxavitamin D3 / 1alpha,25-dihy...	140053700.00	-
1alpha,25-dihydroxy-24-oxo-22-oxavitamin D3 / 1alpha,25-dihy...	159729600.00	-
1alpha,25-dihydroxy-2beta-(6-hydroxyhexyl)vitamin D3 / 1alph...	146301500.00	141557900.00
(1aR,2Z,4aR,6S,7S,7aR,8S,9R,11aS)-4a,7,8-Trihydroxy-1,1,3,6-...	1208098266.67	1237785066.67
1-(Dimethylamino)-3-(1-naphthyloxy)-2-propanol	49411650.00	53237873.33
1-Formyl-L-tryptophan	4283137.67	3092694.67
1H-Indazole-3-carboxamide, 1-(5-fluoropentyl)-N-8-quinolinyl...	105752913.33	95718476.67
1H-Indazole-3-carboxamide, N-[(1S)-1-(aminocarbonyl)-2-methy...	891067.67	1088541.67
1-Isothiocyanato-7-(methylthio)heptane	3126352.33	3709468.67
1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol	1734597.33	1892741.33
1-Methyl-4-(4^-hydroxystyryl)pyridinium cation	1195713.33	1547890.67
1-Monopalmitin	48769766.67	79234170.00
1-Nitro-2-phenoxybenzene	3191696.67	2397154.67
1-Propenyl propyl disulfide_RT2	11965626.67	13708883.33
[(1S,2R,4aR,8aR)-1-Hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl...	13817367.67	17360376.67
2-(1-Hydroxycyclopentyl)-2-phenylacetic acid	10975217.33	9587490.50
2,2^,6,6^-Tetra-tert-butyldiphenylquinone	218702700.00	-
2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene	6834510.00	7521091.00
2-(2-Oxo-2-(quinolin-3-ylamino)ethyl)benzoic acid_RT1	380762366.67	384953166.67
2-(2-Oxo-2-(quinolin-3-ylamino)ethyl)benzoic acid_RT3	19164296.67	21372306.67
2,3,5,6-Tetrafluoro-4-hydrazinopyridine	1000005.33	385317.00
2,3-Dihydroxybenzonitrile	1637619.00	2125231.67
2-(3-Hydroxy-4-methylphenyl)-5-methyl-4-hexen-3-one	1373975.67	1701063.33
(23R)-1alpha-hydroxy-25,27-didehydrovitamin D3 26,23-lactone...	50427677.33	20836593.33
(23R)-1alpha-hydroxy-25,27-didehydrovitamin D3 26,23-lactone...	3071589.50	1997624.00
(23R)-1alpha-hydroxy-25,27-didehydrovitamin D3 26,23-lactone...	8583366.00	6483028.00
2,4-Dihydroxy-2,5-dimethyl-3(2H)-furanone	592250533.33	603585766.67
2,5-Dimethyl-3,4-diphenyl-2,4-cyclopentadien-1-one_RT1	241698000.00	239430833.33
(25R)-11alpha,20,26-trihydroxyecdysone	3246891.33	3077406.67
2-(Acetylamino)-N-[2-(1-piperidinyl)phenyl]-1,3-thiazole-4-c...	2026126.00	4928990.33
2.alpha.-Mannobiose	4599093000.00	4397401666.67
2-Amino-1-phenylethanol	3885999.00	6167490.33
2-Amino-2-ethylbutanoic acid	185568133.33	218753600.00
2-Amino-4,6-dihydroxypyrimidine	982220266.67	999170066.67
2-Amino-4-ethoxy-3-hydroxybutanoic acid_RT1	638258300.00	572760000.00
2-Amino-5-chloro-3-nitropyridine	13199905.00	13001936.67
2-Amino-5-methylhexanoic acid	127804666.67	139364133.33
2-Benzoyl-N-methylhydrazinecarbothioamide	480574.67	224482.00
2beta,3alpha-Dihydroxy-5beta-cholan-24-oic Acid_RT1	34769510.00	19670203.33
(2-Biphenyl)dicyclohexylphosphine	121543866.67	128971433.33
2-{Bis[4-(dimethylamino)phenyl]methyl}phenol	2441324.50	1043950.50
2-Chloro-5-hydroxypyridine	10892180.00	10360250.67
2-Chloro-6-(trifluoromethyl)benzyl alcohol	116288766.67	123202100.00
2-(Chloromethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-ol	1028853433.33	1052421766.67
2-Chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide	155188233.33	167578166.67
2-Ethyloctanoic acid	24774096.67	26525243.33
2H-Benzimidazol-2-one, 1,3-dihydro-1-[1-[[4-(6-phenyl-1H-imi...	756391.67	2199075.00
2-Heptyl-4,5-dimethylthiazole_RT2	104120133.33	96498510.00
2-Heptylbenzothiazole_RT2	138078300.00	148261400.00
2-Heptylbenzothiazole_RT3	183624250.00	142161300.00
2H-Pyrido[3,2-b]-1,4-oxazin-3(4H)-one, 6-[[5-fluoro-2-[(3,4,...	22648527.00	39715620.00
2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide	22287133.33	24025660.00
2-Hydroxy-3-nitropropanoic acid	1073865107.33	3332070.00
2-Hydroxy-4-(octyloxyl)benzophenone	42422886.67	45210523.33
2-Hydroxyadipic acid	928874066.67	907703100.00
2^-Hydroxy-.alpha.-naphthoflavone	378863566.67	382972833.33
2-Hydroxybenzene-1-carbothioamide	1692106666.67	1754631333.33
2^-Hydroxy-.beta.-naphthoflavone	246639566.67	258162366.67
2-Linoleoylglycerol	1863139.33	2857450.67
2-Methylglutaric acid_RT3	1198494500.00	1559077000.00
2-(Methylsulfanyl)-9H-pyrimido[4,5-b]indole	52707336.33	26103503.33
2-O-alpha-D-Galactopyranosyl-1-deoxynojirimycin	23102383.00	39206806.67
[(2-Oxo-2-phenylethyl)sulfanyl]acetic acid	312665106.50	292882504.50
2-Phenyl-1,3-thiazolidine-4-carboxylic acid	314185770.00	293009331.50
2-Propylthiazolo[4,5-c]quinolin-4-amine	1298389.33	2039002.00
2-Propynyl 1H-purin-6-yl sulfide	52760659.33	25126170.00
2-Pyridinemethanamine, N-[[4-(1,4,8,11-tetraazacyclotetradec...	10767198.00	9782316.67
(2R,6x)-7-Methyl-3-methylene-1,2,6,7-octanetetrol 2-glucosid...	2232562.33	1945788.67
(2S,2^^S,3S,3^^R,4S)-3,4^,5,7-Tetrahydroxyflavan(2->7,4-&...	1012792.67	1450529.33
(2S)-N-tert-Butyl-3-[4-(2-methoxyphenyl)piperazino]-2-phenyl...	1871291.00	2959081.33
2-Thiazolecarboxaldehyde, 4-(trifluoromethyl)-	4633645.00	6011161.67
3-(1-Hydroxymethyl-1-propenyl)pentanedioic acid	961706.67	1222440.00
3,4-Dihydroxy-tamoxifen	2479802.00	2320275.00
3,5-Dichloroaniline	104565830.00	122090600.00
3,5-Dichlorobenzoic acid	41043240.00	52593306.67
3,5-Dihydroxyphenyl 1-O-(6-O-galloyl-beta-D-glucopyranoside)...	1920574.00	2300763.50
[(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)sulfanyl]a...	14048823.33	16499913.33
3,5-Di-tert-butyl-2-hydroxybenzaldehyde	53644920.00	53020830.00
3-[5-(Ethoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]propanoic ...	31795740.00	35289970.00
3,7-Dihydroxy-9,11-eremophiladien-8-one	1869859.00	2249703.33
3-Acetamidophenol	-	5225659.00
3-Acetyl-2,5-dimethylfuran_RT1	810292.67	1340389.33
3.alpha.,4.beta.-Galactotriose	38238703.33	34543240.00
3.alpha.,6.alpha.-Mannotriose	25041496.67	27075246.67
3-Amino-3-(4-fluorophenyl)propionic acid	344346566.67	454705033.33
3-Aminoadipic acid	361287833.33	363207733.33
3-(Aminocarbonyl)benzoic acid_RT2	66846986.67	63996536.67
3-Amino-N-(4-chlorophenyl)-3-thioxopropanamide	21807706.67	26747536.67
(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one	33644580.00	-
3-b-Galactopyranosyl glucose	3441153000.00	3251300666.67
3-Chloro-4-methylbenzenesulfonamide	1552208.00	865543.00
3-Chlorophthalic anhydride	294993500.00	249286333.33
3-Cyclohexyl-1,1-dimethylurea	289943700.00	298902733.33
3-Cysteinylacetaminophen	-	2024749.00
3-Deoxyarabinohexonic acid_RT1	581803966.67	558145366.67
3-Ethyl-1,2-benzenediol_RT2	9616479.33	10288826.67
3-Furancarboxylic acid, tetrahydro-4-methylene-5-oxo-2-propy...	9788981.67	12648560.00
3-Galactosyllactose	25483596.67	22627473.33
3-Hydroxy-2-((9Z,12Z)-octadeca-9,12-dienoyloxy)propyl 2-(tri...	4444374.00	6939310.67
3^-Hydroxy-.alpha.-naphthoflavone	1175513666.67	1165865333.33
3-hydroxyoctadecanoylcarnitine_RT4	179424995.00	321649800.00
3-Imidazo[2,1-b][1,3]thiazol-6-ylaniline	6500909.00	4326204.67
3-(Methoxycarbonyl)but-3-enoic acid	1157938500.00	1146100000.00
3-Methyl-1,2,3,4-tetrahydro-8-quinolinesulfonamide	316858580.00	716848827.50
3-methyl-N-2-naphthylbutanamide	4090221.33	4811393.67
3-O-(alpha-L-rhamnopyranosyl-(1-2)-alpha-L-rhamnopyranosyl)-...	584871.00	746856.33
3^-O-Aminopropyl-25-hydroxyvitamin D3	115070400.00	81786513.33
3-Phenylpropyl acetate_RT1	60975570.00	37041340.00
(3R,5S)-5-(Furan-3-yl)-8a^-hydroxy-7^-methyl-3^,4,5,5^,5a^,7...	25128506.33	44135783.33
(3S)-3,6-Diaminohexanoate	1220766.67	838244.00
(3S,5R,6R,7E)-3,5,6-Trihydroxy-7-megastigmen-9-one	401451.67	428449.67
3^-Sialyllactose	280612100.00	310351266.67
4-(1H-Indol-3-yl)-1,3-thiazol-2-ylamine	5081335.67	3738357.67
4-[(2-Furanylmethyl)thio]-2-pentanone	14217440.00	13650646.67
4-(3-Chlorophenyl)-1,3-thiazol-2-amine	10697016.00	12513757.00
4-(4-Amino-3-nitrobenzyl)-2-nitrophenylamine	8030979.00	-
4-[4-(Trifluoromethoxy)phenoxy]piperidine	68233.33	560701.33
4,5alpha-Dihydrocortisone	149240400.00	-
4,6-Dihydroxy-3-(1-hydroxyethyl)-5-methoxy-3H-2-benzofuran-1...	7079121.00	7342878.67
4,7-Dimethyl-1,3-benzothiazol-2-ylamine	8131438.67	8740626.00
4-Acetyloxy-8-(3-oxo-2-pent-2-enylcyclopenten-1-yl)octanoic ...	18492636.67	18826510.00
4-Amino-2-fluorobenzoic acid	9561834.33	11571500.00
4-Amino-3-fluorobenzoic acid	991780800.00	1010742000.00
4-Bromo-3-ethoxy-5-methylisoxazole_RT1	346559400.00	181681700.00
4-Bromo-3-ethoxy-5-methylisoxazole_RT2	128524580.00	119224573.33
4-Chloro-2-(trifluoromethyl)benzyl alcohol	4662075.67	5998131.00
4-Chloro-5-fluoro-2-nitrophenol	31023753.33	30670145.67
4-Chlorobenzoic acid	18003200.00	16670716.67
4-Ethyl-2-heptylthiazole_RT1	701098933.33	659405966.67
4-Fluoro-DL-tryptophan	8003393.33	6637993.33
4-Fluorosalicylic acid	992153800.00	1011144733.33
4-Formyl-3-(formylmethyl)-4-hexenoic acid	8978686.33	11308173.33
4^-Hydroxy-.alpha.-naphthoflavone	946449666.67	927467833.33
4-Hydroxybenzaldehyde	1663227.00	-
4^-Methyl-3,4,5-trimethoxychalcone_RT2	86893463.67	148961460.00
4-Methylnonanoic acid	12209920.00	13055640.00
4-Nitro-1H-pyrazole-3,5-dicarboxylic acid_RT1	225461100.00	261802300.00
4-Nitro-1H-pyrazole-3,5-dicarboxylic acid_RT2	9427296.00	10850434.00
4-O-.beta.-Galactopyranosyl-D-mannopyranose	4613307333.33	4411050333.33
4Z-Hepten-2R-ol	12564173.33	13469610.00
5^-(3^-Methoxy-4^-hydroxyphenyl)-gamma-valerolactone_RT2	2635614.67	3331989.00
5-(4-Carboxy-3-methylbutyl)-5,6,8a-trimethyl-3-oxo-4a,6,7,8-...	238183833.33	249949233.33
5-(4-Chlorophenyl)-2-furaldehyde_RT1	62667153.33	72909815.00
5-(4-Chlorophenyl)-2-furaldehyde_RT2	169000166.67	177441833.33
5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-[3,5,7-trihydroxy-2-(4-h...	1180891.00	1647259.00
5-(Allylamino)-1,3,4-thiadiazole-2(3H)-thione	247487300.00	260003866.67
5-Amino-2,4-dichlorophenol	108408300.00	108140500.00
5-Amino-2-oxopentanoic acid	2381081.00	2622694.33
5-Chloro-2-hydroxy-3-nitrobenzoic acid	5340155.00	4806981.00
5-Chloro-2-(methylsulfanyl)-4-pyrimidinecarboxylic acid	16517420.00	17260605.00
(5E)-4-[(E)-3-(4-Hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2-...	35817506.67	35434980.00
5-[(E)-But-1-enyl]-4-methoxy-6-methylpyran-2-one	3576968.33	4494682.67
5-Fluorouridine monophosphate	180550.00	268426.33
5^-(Furan-3-yl)-4a-hydroxy-4,7-dimethylspiro[5,6,7,8a-tetrah...	200350587.00	148961460.00
5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-h...	8221451.33	8652213.33
5-Hydroxymethyl-2-furaldehyde_RT1	229064033.33	238397366.67
5-Methyl-4-(phenoxymethyl)-3-isoxazolecarboxylic acid	51384499.67	24690450.00
5^-Methylthioadenosine_RT1	1368348.67	552821.33
5^-Methylthioadenosine_RT2	1191282.00	1490072.00
5-Nitro-2-(2-pyridinyl)-1H-benzimidazole	2226621.33	2375820.67
5^-phosphoribosyl-a-N-formylglycineamidine	1220080.33	1279130.00
5-trans Latanoprost	18443500.00	18980333.33
6,8-Dihydroxy-3-(10-hydroxyundecyl)-3,4-dihydroisochromen-1-...	82299840.00	93979533.33
6-(alpha-D-Glucosaminyl)-1D-myo-inositol	1699714000.00	1634162333.33
6-Aminohexanamide_RT1	368184700.00	-
6-Aminohexanamide_RT2	-	347049900.00
6-Aminohexanamide_RT3	430651200.00	367659200.00
6-Aminosaccharin	7303449.33	9445957.33
[(6-Ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetic acid	787220.00	1241341.00
6-Hydroxychlorzoxazone	79713003.33	86102270.00
6-Hydroxypentadecanedioic acid_RT1	999883600.00	-
6-Hydroxypentadecanedioic acid_RT2	1613222000.00	432949700.00
6-Hydroxypentadecanedioic acid_RT3	331946100.00	619734100.00
6-Hydroxypentadecanedioic acid_RT5	159366716.67	100566260.00
6-Hydroxywarfarin	25137116.67	21849906.67
6-Keto-decanoylcarnitine	33676350.33	6508649.67
6-keto PGE1	1102364100.00	1126721633.33
6-Methoxyguanine	221929866.67	219472633.33
6-Methyl-3,10-dimethylidene-2,7-dioxo-2,3,3a,4,5,6,7,10,11,1...	35955539.33	54750736.67
6-methyl-5-heptenoic acid	2621780.67	3055363.67
6-O-b-D-Fructofuranosyl-2-deoxy-D-glucose	24387209.67	41708146.67
6-Sialylgalactose	20992530.00	19301490.00
6^-Sialyllactose	58682150.00	90878606.67
7-(4-Methoxyphenyl)-2,4-pteridinediol	20361990.00	19315533.33
7alpha,8alpha-Dihydroxycalonectrin	7797690.67	9256838.00
7-(Chloromethyl)-2,3-dimethyl-5H-[1,3]thiazolo[3,2-a]pyrimid...	38661866.67	43250510.00
7-hydroxymethotrexate	20622403.00	34786633.33
7-Oxo-11-dodecenoic acid	915243.00	588050.50
8,8-Dimethoxy-2,6-dimethyl-2-octanol	683843.67	1138586.67
8-HpODE_RT2	2066955.00	536623.00
8-hydroxy-9,11-octadecadiynoic acid_RT2	3100934.00	1392224.00
8-iso-15-keto-PGE2	251742866.67	265792733.33
(8^R)-Neochrome	52663820.00	-
9,10-dimethoxy-13-hydroxy-11-octadecenoic acid	1063347.50	1218142.50
9,12,13,TriHODE_RT2	955553.00	1313751.00
9,12-Octadecadiynoic acid	3414604.00	4254107.00
9-HpOME(7E)	11108009.33	12365164.00
9-OxoODE_RT1a	2709259.67	2317178.00
9-OxoODE_RT1b	2099099.33	1925144.33
9-OxoODE_RT4	10887577.00	12026188.00
(9S,10E,12S,13S)-9,12,13-Trihydroxy-10-octadecenoic acid_RT2	1975175.00	2494048.67
(9Z,12E)-15,16-Dihydroxyoctadeca-9,12-dienoic acid_RT2	1768318.67	4281523.00
Abscisic alcohol_RT1	4126834.33	4426041.67
Acetal R	9168151.67	10030691.00
Acetylcarnitine	43142190.00	36866913.33
Aconitic acid	6774932.00	316926.00
Adipic acid diisononyl ester_RT1	-	275569600.00
Adipic acid diisononyl ester_RT2	273291100.00	265232000.00
Adipic acid diisononyl ester_RT3	251933950.00	271072500.00
Adipic acid diisononyl ester_RT4	49226620.00	-
Adipic acid diisononyl ester_RT5	52269390.00	50246596.67
.alpha.-D-(+)-Talose	1172155333.33	1159750666.67
alpha-hydroxysalmeterol	32414616.67	32105196.67
AM1172	320728700.00	479875550.00
Ambonic acid	318598.00	1803018.00
AMC Arachidonoyl Amide	1480082.00	1285681.00
Andrographolide	1146135300.00	1172369500.00
Arachidonyl carnitine	87977.00	267008.00
Armillarin	3508189.33	3509587.33
Asn Ala Asp Ser Ser_RT1	169307660.00	178912000.00
Asn Gln Gln	397309700.00	400075433.33
Asn Thr Gln Glu	393252300.00	400212433.33
Asp Gln Ala Asp	9003983.33	8380001.33
Asterosterol	232542150.00	220076200.00
Auxin b_RT2	1765774.00	2016500.00
bacteriohopane-32,33,34,35-tetrol_RT3	33335190.00	-
Barbatoflavan	2261297.00	1666109.00
Bensulfuron-methyl	774971.00	349028.00
Benzoquinoneacetic acid_RT1	564191.67	831840.00
BENZYLBUTYLPHTHALATE_RT1	150066900.00	-
BENZYLBUTYLPHTHALATE_RT2	162717900.00	157156650.00
BENZYLBUTYLPHTHALATE_RT3	59099651.67	63557033.67
BENZYLBUTYLPHTHALATE_RT4	31461530.00	30609553.33
beta-D-Galactopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glu...	3535511.33	3537322.67
.beta.-Gentiobiose	4616667666.67	4417164666.67
bk-MDDMA_RT2	9508596.00	11264310.00
Boc-(R)-.alpha.-(4-bromobenzyl)proline	272575.00	252427.67
Brassilexin	66659106.67	58948626.67
Bursin	289515.67	345338.67
Butyl (S)-3-hydroxybutyrate glucoside_RT1	1796420.00	1511494.00
Butyl (S)-3-hydroxybutyrate glucoside_RT2	57352575.00	56483485.00
Butyl (S)-3-hydroxybutyrate glucoside_RT3	99362040.00	70965070.00
Butyrylcarnitine	4922896.67	6193482.00
BW 245C	13959007.67	17543240.00
C14 sphingosine	20567049.00	4862085.67
C16 Sphinganine	1959706.33	2232378.00
C19 Sphingosine-1-phosphate	378745133.33	412511266.67
Caffeine_RT1	855354833.33	765345500.00
Caffeine_RT2	134395030.00	117473066.67
Calycanthidine	274439173.33	32930100.00
cannogenin	17286296.67	18811016.67
Cassiastearoptene	3284921.00	3186221.00
CAY10415	287953466.67	294277733.33
Chaetoglobosin N_RT1	-	660473.00
Chaetoglobosin N_RT2	7944437.00	9227647.50
Chenodeoxyglycocholic acid_RT1	60585190.00	58841276.67
Chenodeoxyglycocholic acid_RT2	146258800.00	155512850.00
Chenodeoxyglycocholic acid_RT5	16805873.33	16855110.00
Chidamide	36279346.00	47728143.33
Choline	41010266.67	20235730.00
Cinnamyl alcohol_RT2	4048598.67	4644451.67
Citracridone I	32429073.33	24554506.67
Citric acid	320261400.00	478064253.67
Cluster of (10E,15Z)-9,12,13-Trihydroxyoctadeca-10,15-dienoi...	3737969.67	1352987.50
Cluster of 12,13-EpOME	14492548.67	17516380.00
Cluster of 13-OxoODE_RT3	15041120.00	13574660.67
Cluster of 1,4-Dibutyl benzene-1,4-dicarboxylate_RT2	477837633.33	395652033.33
Cluster of 1-Monopalmitin	48769766.67	79234170.00
Cluster of (23R)-1alpha-hydroxy-25,27-didehydrovitamin D3 26...	14922253.00	5648325.67
Cluster of 2H-Benzimidazol-2-one, 1,3-dihydro-1-[1-[[4-(6-ph...	756391.67	2199075.00
Cluster of 2-Hydroxybenzene-1-carbothioamide	1712251000.00	1758855000.00
Cluster of 2-Linoleoylglycerol	1863139.33	2857450.67
Cluster of 2-Thiazolecarboxaldehyde, 4-(trifluoromethyl)-	1350301966.67	1395839366.67
Cluster of 3-[5-(Ethoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl...	31795740.00	35289970.00
Cluster of 3.alpha.,6.alpha.-Mannotriose	51344023.33	50762986.67
Cluster of 3-Hydroxy-2-((9Z,12Z)-octadeca-9,12-dienoyloxy)pr...	4444374.00	6939310.67
Cluster of (3R,5S)-5-(Furan-3-yl)-8a^-hydroxy-7^-methyl-3^,4...	116318376.67	152162433.33
Cluster of 3^-Sialyllactose	800230433.33	477943400.00
Cluster of 4-Formyl-3-(formylmethyl)-4-hexenoic acid	10580063.33	13719733.33
Cluster of 4-Hydroxybenzaldehyde	303538600.00	-
Cluster of 4^-Methyl-3,4,5-trimethoxychalcone_RT2	268646186.67	216620066.67
Cluster of 5-[(E)-But-1-enyl]-4-methoxy-6-methylpyran-2-one	3576968.33	4494682.67
Cluster of 6-Sialylgalactose	20992530.00	19301490.00
Cluster of 9-OxoODE_RT1	2709259.67	2317178.00
Cluster of Acetylcarnitine	81802630.00	94648960.00
Cluster of .alpha.-D-(+)-Talose	4653149000.00	4452111000.00
Cluster of BENZYLBUTYLPHTHALATE_RT4	50861146.67	51727493.33
Cluster of Caffeine_RT2	175260196.67	178397566.67
Cluster of D-Glucarate	321782060.00	478148805.00
Cluster of Diethyl phthalate_RT1	37651533.67	1816214.00
Cluster of Di(propylene glycol) butyl ether	253188033.33	264826166.67
Cluster of DL-Phenylalanine	17944911.00	21063403.33
Cluster of Docosahexaenoylglycine	1645260.67	1982410.00
Cluster of Dopamine glucuronide	15090016.67	105212720.00
Cluster of D-Pyroglutamic acid	171514966.67	181867033.33
Cluster of D-Tryptophan	5871943.67	10747758.33
Cluster of Echinulin	7481654.67	4673773.67
Cluster of Erucamide_RT3	5004760.00	191939444.50
Cluster of Gln Gln Asp	5037401.33	7803292.67
Cluster of Glycerol 1-myristate	12311925.67	11496992.00
Cluster of Gly Thr Ser	408730433.33	407915300.00
Cluster of Hexamethylcyclotrisiloxane_RT1	235744205.00	51264903.33
Cluster of Hippuric acid_RT1	287936566.67	372651300.00
Cluster of Jervine_RT1	444907124.33	153846023.33
Cluster of L-Arginine	14449080.00	15740989.00
Cluster of Lys Leu Gln	37183806.67	36801120.00
Cluster of Mono-2-ethylhexyl phthalate_RT1	86439909.00	180026366.67
Cluster of N-Acetylneuraminic acid, 2,3-dehydro-2-deoxy-_RT2	4843811.00	3553219.00
Cluster of N-Acetylneuraminic acid_RT1	11532684.33	10194350.67
Cluster of N-Acetylputrescine_RT1	256308738.00	13818620.00
Cluster of Netilmicin	25256820.00	25471846.67
Cluster of Pantoprazole	169687300.00	109459633.33
Cluster of PC(18:2(2E,4E)/0:0)_RT1	18391220.00	19007440.00
Cluster of PC(2:0/18:1(9Z))	11355806.67	11704680.00
Cluster of Pentaethylene glycol	241698000.00	239430833.33
Cluster of Phosphocholine	344414766.67	455266133.33
Cluster of PyroGlu-Lys-Lys	1798428100.00	1993250200.00
Cluster of (R)-4-Dehydropantoate_RT1	1102755966.67	1142296350.00
Cluster of Roxindole	3239980.33	2851358.33
Cluster of Scytonemin	7008263.33	7396213.33
Cluster of Ser Val Asn Glu	6791665.67	6810971.33
Cluster of Simvastatin 4^-methyl ether	611950466.67	549395333.33
Cluster of Triethyl phosphate	49411650.00	53237873.33
Cluster of Tris(1-chloro-2-propyl) phosphate_RT1	765584800.00	497369866.67
Cluster of Tris(2-butoxyethyl) phosphate	10193173.33	13802106.67
Cluster of Trp Asn Ile	38120036.67	39177910.00
Cluster of Uric acid	10451086.33	9584671.67
Codisterol	38595100.00	100382.00
Corossolone_RT2	33437830.00	-
Creatine	35797076.67	32546143.33
Creatinine	12771539.00	9726803.33
Cystamine	3280394.00	3332070.00
Cytidine 2^-phosphate	8320112.00	5714452.67
D17, 6-keto PGF1a	986475333.33	1004959866.67
Debrisoquin_RT1	1954643.00	2685051.00
Debrisoquin_RT2	3265748.67	3404101.33
Decamethylcyclopentasiloxane	66335253.33	75226500.00
Dehydroascorbic acid	317522510.00	478025950.67
Dehydroisocoproporphyrinogen	11973953.67	6794766.00
Dehydroxyzyleuton	2589272.67	2687005.00
D-erythro-Sphingosine C-15	1593967.00	263529.00
Desmethyl frovatriptan	7452821.00	8115796.67
DG(14:0/0:0/18:3n6)_RT2	-	137055100.00
DG(18:3(6Z,9Z,12Z)/17:2(9Z,12Z)/0:0)[iso2]	1104103700.00	1128467566.67
D-Galactose	1174055333.33	1161731666.67
D-Glucarate	320579205.00	478148805.00
Di(2,6-dimethyl-4-heptyl) phthalate_RT3	281247700.00	267095900.00
Di(2-nonyl) phthalate_RT1	262705900.00	-
Di(2-nonyl) phthalate_RT2	-	263162000.00
Di(2-nonyl) phthalate_RT4	253725800.00	279840700.00
Di(2-nonyl) phthalate_RT5	50176396.67	48831233.33
Dianthoside_RT1	267001666.67	277477833.33
Dianthoside_RT2	7529491.00	4967061.00
Dibutyl adipate_RT1	-	476370500.00
Dibutyl adipate_RT2	474541850.00	493666600.00
Dibutyl adipate_RT3	3081543000.00	2938026666.67
Dibutyl adipate_RT4	488979900.00	-
Dibutyl adipate_RT5	101253223.33	93433190.00
Dibutyl disulfide_RT1	25242606.67	27595893.33
Dibutyl disulfide_RT2	94039776.67	102228783.33
Dichlorophen	2622845.67	3109175.67
Diepomuricanin A_RT1	5595040.00	-
Diethyl phthalate_RT1	37651533.67	1816214.00
Diethyl phthalate_RT2	380613700.00	368854000.00
Diethyltoluamide	3855340.67	4190160.00
Digoxigenin monodigitoxoside	8812553.33	9172715.67
Dihydro-3-(1-octenyl)-2,5-furandione	520482.50	1243753.00
Diketogulonic acid	7441251.00	374380.50
Dimethipin	107971520.00	113289366.67
Dimethomorph	66647083.33	75648056.67
Dimethyl D-malate	930773500.00	909683133.33
Dimethyl fumarate	590351833.33	601605500.00
Dimethyl succinate_RT3	-	614915600.00
Dimethyl succinate_RT4	143240200.00	129743400.00
Di-n-octyl phthalate_RT1	1516065000.00	1511283333.33
Di-n-octyl phthalate_RT2	279510866.67	273530200.00
Di-n-octyl phthalate_RT3	-	283422000.00
Di(propylene glycol) butyl ether	246587966.67	256923433.33
Di(propylene glycol) tert-butyl ether	234023800.00	243454033.33
DL-10-hydroxy stearic acid_RT1	118592826.67	98238880.00
DL-Arginine	6084142.33	6301465.00
D-Leucine_RT4	-	55021320.00
DL-Phenylalanine	17944911.00	21063403.33
D-Mannose	2871870333.33	2793912000.00
DMAPP (ammonium salt)	1033488.33	1827866.33
Docosahexaenoylglycine	1167610.67	1341292.00
dodecanamide	7107382.67	7751961.33
Dolichyl diphosphate_RT2	671420.00	873249.00
Dopamine glucuronide	15090016.67	16124910.00
D-Pyroglutamic acid	169208700.00	179715000.00
D-Sorbose	810868100.00	796543000.00
D-Tryptophan	5871943.67	10747758.33
(E)-1-Propenyl 1-(propylthio)propyl disulfide_RT1	414043900.00	-
[(E)-3-Acetyloxy-6,7-dihydroxy-7-(6-oxo-2,3-dihydropyran-2-y...	13105330.00	16219736.67
Echinulin	7481654.67	4673773.67
Eicosanoyl-EA_RT3	5004760.00	191939444.50
Elaidamide	3102159.33	4878269.67
Elaidic carnitine_RT1	59700580.00	137772950.00
Elaidic carnitine_RT3	305139200.00	278868000.00
Emedastine	5305915.33	1932586.33
Emmotin A_RT2	97224206.67	26798163.33
ergosteryl oleate	83057660.00	55464660.00
Erlose	43091210.00	39510296.67
Erucamide_RT1	238725200.00	277326350.00
Erucamide_RT2	195448700.00	-
Erucamide_RT3	2137760.00	191939444.50
Erucamide_RT4	14719310.00	13457280.00
Estradiol	3045769.67	3511942.33
Ethyl 2,4-dihydroxy-3-quinolinecarboxylate	3514585.33	3424884.67
Ethyl 2-(allylamino)-4-methyl-1,3-thiazole-5-carboxylate	5447054.00	253655.00
Ethyl 2-aminobenzoate	14058920.33	14895913.33
Ethyl 3-isothiocyanato-1H-indole-2-carboxylate	25296241.50	891801.00
Ethyl 5-(naphthalen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]...	1186907.67	764013.00
Ethyl cellulose	1035914.00	1040081.67
Ethylene brassylate	2160358.00	2348524.33
Ethyl salicylate	8827271.67	11426123.33
Euphol	14165150.00	-
Faradiol laurate	495214.00	2336938.00
Farnesylcysteine	1286924.00	-
Felodipine	20146398.67	13115052.67
FENBUTYRAMIDE	3922150.67	4613147.33
Fucosyllactose	91189946.67	108026636.67
Furaneol 4-glucoside_RT1	882634.50	1761136.67
Galactinol	4615206666.67	4413031000.00
Galacto-N-biose	3512389.33	3980775.00
Galactosamine	567586233.33	544495133.33
gamma-Glutamyl-beta-aminopropiononitrile	45321430.00	48426466.67
Garcinoic acid_RT2	1231940.00	448644.67
Gentamicin_RT1	10924603.00	11126460.00
Gentamicin_RT2	878926.00	1090351.00
Gentianose	20188993.33	22108190.00
Gln Asn	343184866.67	453788066.67
Gln Gln Asn	6596732.50	-
Gln Gln Asp	5037401.33	7803292.67
Gln Lys Lys	635830.00	205172337.33
Gln Val Trp	3127626.33	2655147.67
Glu Asn Gln	1263546.00	2151153.67
Glu Asp Thr Glu_RT1	170868330.00	181291633.33
GLUCITOL-4-GUCOPYANOSIDE	1284827.33	2501341.33
Glucosamine	796650866.67	782892433.33
Glucosylisomaltol_RT1	37937756.67	39080476.67
Glutamyl-Tyrosine_RT1	8503238.00	8260704.00
Glutamyl-Tyrosine_RT2	4238009.67	4882969.67
Glycerol 1-myristate	12311925.67	11496992.00
Glycerol tripropanoate_RT1	1570314.67	1425731.00
Glycerol tripropanoate_RT2	94705060.00	108628050.00
Glycerol tripropanoate_RT3	121742100.00	-
Glycerol tripropanoate_RT4	138531400.00	106178000.00
Glycerophosphocholine	392911966.67	400075433.33
Glycodeoxycholic acid	570735333.33	503288533.33
Gly Glu Gly Thr Glu_RT1	396452966.67	401810966.67
Gly-Gly-Gly-Gly-Gly-Gly	6017926.67	6804882.00
Gly Ser Thr	3200316.33	1598785.00
Gly Thr Ser	5004813.67	1598785.00
Hallacridone	6026289.33	6922387.67
Hexacosanedioic acid_RT1	762457300.00	-
Hexacosanedioic acid_RT2	838043700.00	780551300.00
Hexacosanedioic acid_RT3	-	137602700.00
Hexacosanedioic acid_RT4	142965133.33	133686900.00

(10E,15Z)-9,12,13-Trihydroxyoctadeca-10,15-dienoic acid_RT2

3737969.67

1352987.50

10-Nitrooleic acid_RT1

274607.33

563013.50

11-dehydro TXB2

1112339466.67

1135201300.00

11Z-octadecen-9-ynoic acid

3384545.67

5151208.33

11Z-Octadecenylcarnitine_RT2

79235585.00

95504720.00

12,13-EpOME

14492548.67

17516380.00

1,2,3-Benzenetriol_RT2

4852497.33

4967061.00

1-(2,4-Dimethoxyphenyl)-1H-pyrrole-2,5-dione

56043714.00

27833546.67

12-amino-dodecanoic acid

17076136.67

19342976.67

12-HOME(10E)

477316.33

942850.67

12-Hydroxy-12-octadecanoylcarnitine_RT5

-

44168100.00

1-(2-Hydroxyethyl)-2,2,6,6-tetramethyl-4-piperidinol

258406.33

310168.00

12-oxo-13-hydroxy-9-octadecenoic acid_RT4

11221023.33

8582740.33

1-(2-Pyrimidinyl)-3-piperidinamine

2699399.33

2942273.67

1,2-tetracosanediol

24479150.00

-

13^-Carboxy-alpha-tocotrienol

3288722.67

3595847.00

13-HOTE_RT1

1026531.67

1097429.00

(.+/-.)13-HpODE_RT3

15041120.00

13574660.67

13-OxoODE_RT1

1636694.33

1685479.50

13-OxoODE_RT3

14635633.33

12836842.00

14-Deoxy-12-hydroxyandrographolide

1198671333.33

1226934900.00

1,4-Dibutyl benzene-1,4-dicarboxylate_RT1

257627200.00

179194466.67

1,4-Dibutyl benzene-1,4-dicarboxylate_RT2

477837633.33

395652033.33

14-Epiandrographolide

1161675400.00

1188204733.33

1-(4-Fluorophenyl)-3-(trifluoromethyl)-1H-pyrazol-5-ol

3717649.33

4223870.33

15-HETE-DA

1570275.33

724713.67

15-keto-PGE2

1263617766.67

1297554833.33

15(R),19(R)-Hydroxyprostaglandin E2

1050712633.33

1071659433.33

15(S)-15-methyl PGF2.alpha. isopropyl ester_RT1

1631579500.00

1258848333.33

15(S)-15-methyl PGF2.alpha. isopropyl ester_RT2

604548800.00

133013550.00

1,6-Dimethoxy-9H-carbazole-3-carboxaldehyde_RT2

114171600.00

102492493.33

16-phenoxy tetranor PGF2.alpha. methyl amide

37166960.00

278547166.67

17-Acetoxygrindelic acid

627239133.33

286325133.33

17-trans-Prostaglandin E3

1014270833.33

1033839966.67

1-(8-[5]-ladderane-octanoyl)-2-(8-[3]-ladderane-octanyl)-sn-...

-

2678595.00

1,8-Octanedithiol_RT3

45440613.33

47756850.00

18-oxo-nonadecanoic acid

43342376.67

67157993.33

1,9-Dideoxyforskolin

674900800.00

311416266.67

19R-hydroxy-PGA2

1277299533.33

1312632133.33

19R-hydroxy-PGB2

1025126166.67

1047593000.00

19(R)-Hydroxyprostaglandin B2

1248199733.33

1280953433.33

1alpha,25-dihydroxy-24-oxo-22-oxavitamin D3 / 1alpha,25-dihy...

140053700.00

-

1alpha,25-dihydroxy-24-oxo-22-oxavitamin D3 / 1alpha,25-dihy...

159729600.00

-

1alpha,25-dihydroxy-2beta-(6-hydroxyhexyl)vitamin D3 / 1alph...

146301500.00

141557900.00

(1aR,2Z,4aR,6S,7S,7aR,8S,9R,11aS)-4a,7,8-Trihydroxy-1,1,3,6-...

1208098266.67

1237785066.67

1-(Dimethylamino)-3-(1-naphthyloxy)-2-propanol

49411650.00

53237873.33

1-Formyl-L-tryptophan

4283137.67

3092694.67

1H-Indazole-3-carboxamide, 1-(5-fluoropentyl)-N-8-quinolinyl...

105752913.33

95718476.67

1H-Indazole-3-carboxamide, N-[(1S)-1-(aminocarbonyl)-2-methy...

891067.67

1088541.67

1-Isothiocyanato-7-(methylthio)heptane

3126352.33

3709468.67

1-Methoxy-1-(2,4,5-trimethoxyphenyl)-2-propanol

1734597.33

1892741.33

1-Methyl-4-(4^-hydroxystyryl)pyridinium cation

1195713.33

1547890.67

1-Monopalmitin

48769766.67

79234170.00

1-Nitro-2-phenoxybenzene

3191696.67

2397154.67

1-Propenyl propyl disulfide_RT2

11965626.67

13708883.33

[(1S,2R,4aR,8aR)-1-Hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl...

13817367.67

17360376.67

2-(1-Hydroxycyclopentyl)-2-phenylacetic acid

10975217.33

9587490.50

2,2^,6,6^-Tetra-tert-butyldiphenylquinone

218702700.00

-

2,2,7,7-Tetramethyl-1,6-dioxaspiro[4.4]nona-3,8-diene

6834510.00

7521091.00

2-(2-Oxo-2-(quinolin-3-ylamino)ethyl)benzoic acid_RT1

380762366.67

384953166.67

2-(2-Oxo-2-(quinolin-3-ylamino)ethyl)benzoic acid_RT3

19164296.67

21372306.67

2,3,5,6-Tetrafluoro-4-hydrazinopyridine

1000005.33

385317.00

2,3-Dihydroxybenzonitrile

1637619.00

2125231.67

2-(3-Hydroxy-4-methylphenyl)-5-methyl-4-hexen-3-one

1373975.67

1701063.33

(23R)-1alpha-hydroxy-25,27-didehydrovitamin D3 26,23-lactone...

50427677.33

20836593.33

(23R)-1alpha-hydroxy-25,27-didehydrovitamin D3 26,23-lactone...

3071589.50

1997624.00

(23R)-1alpha-hydroxy-25,27-didehydrovitamin D3 26,23-lactone...

8583366.00

6483028.00

2,4-Dihydroxy-2,5-dimethyl-3(2H)-furanone

592250533.33

603585766.67

2,5-Dimethyl-3,4-diphenyl-2,4-cyclopentadien-1-one_RT1

241698000.00

239430833.33

(25R)-11alpha,20,26-trihydroxyecdysone

3246891.33

3077406.67

2-(Acetylamino)-N-[2-(1-piperidinyl)phenyl]-1,3-thiazole-4-c...

2026126.00

4928990.33

2.alpha.-Mannobiose

4599093000.00

4397401666.67

2-Amino-1-phenylethanol

3885999.00

6167490.33

2-Amino-2-ethylbutanoic acid

185568133.33

218753600.00

2-Amino-4,6-dihydroxypyrimidine

982220266.67

999170066.67

2-Amino-4-ethoxy-3-hydroxybutanoic acid_RT1

638258300.00

572760000.00

2-Amino-5-chloro-3-nitropyridine

13199905.00

13001936.67

2-Amino-5-methylhexanoic acid

127804666.67

139364133.33

2-Benzoyl-N-methylhydrazinecarbothioamide

480574.67

224482.00

2beta,3alpha-Dihydroxy-5beta-cholan-24-oic Acid_RT1

34769510.00

19670203.33

(2-Biphenyl)dicyclohexylphosphine

121543866.67

128971433.33

2-{Bis[4-(dimethylamino)phenyl]methyl}phenol

2441324.50

1043950.50

2-Chloro-5-hydroxypyridine

10892180.00

10360250.67

2-Chloro-6-(trifluoromethyl)benzyl alcohol

116288766.67

123202100.00

2-(Chloromethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-ol

1028853433.33

1052421766.67

2-Chloro-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide

155188233.33

167578166.67

2-Ethyloctanoic acid

24774096.67

26525243.33

2H-Benzimidazol-2-one, 1,3-dihydro-1-[1-[[4-(6-phenyl-1H-imi...

756391.67

2199075.00

2-Heptyl-4,5-dimethylthiazole_RT2

104120133.33

96498510.00

2-Heptylbenzothiazole_RT2

138078300.00

148261400.00

2-Heptylbenzothiazole_RT3

183624250.00

142161300.00

2H-Pyrido[3,2-b]-1,4-oxazin-3(4H)-one, 6-[[5-fluoro-2-[(3,4,...

22648527.00

39715620.00

2-Hydroxy-3-(3,4-dihydroxyphenyl)propanamide

22287133.33

24025660.00

2-Hydroxy-3-nitropropanoic acid

1073865107.33

3332070.00

2-Hydroxy-4-(octyloxyl)benzophenone

42422886.67

45210523.33

2-Hydroxyadipic acid

928874066.67

907703100.00

2^-Hydroxy-.alpha.-naphthoflavone

378863566.67

382972833.33

2-Hydroxybenzene-1-carbothioamide

1692106666.67

1754631333.33

2^-Hydroxy-.beta.-naphthoflavone

246639566.67

258162366.67

2-Linoleoylglycerol

1863139.33

2857450.67

2-Methylglutaric acid_RT3

1198494500.00

1559077000.00

2-(Methylsulfanyl)-9H-pyrimido[4,5-b]indole

52707336.33

26103503.33

2-O-alpha-D-Galactopyranosyl-1-deoxynojirimycin

23102383.00

39206806.67

[(2-Oxo-2-phenylethyl)sulfanyl]acetic acid

312665106.50

292882504.50

2-Phenyl-1,3-thiazolidine-4-carboxylic acid

314185770.00

293009331.50

2-Propylthiazolo[4,5-c]quinolin-4-amine

1298389.33

2039002.00

2-Propynyl 1H-purin-6-yl sulfide

52760659.33

25126170.00

2-Pyridinemethanamine, N-[[4-(1,4,8,11-tetraazacyclotetradec...

10767198.00

9782316.67

(2R,6x)-7-Methyl-3-methylene-1,2,6,7-octanetetrol 2-glucosid...

2232562.33

1945788.67

(2S,2^^S,3S,3^^R,4S)-3,4^,5,7-Tetrahydroxyflavan(2->7,4-&...

1012792.67

1450529.33

(2S)-N-tert-Butyl-3-[4-(2-methoxyphenyl)piperazino]-2-phenyl...

1871291.00

2959081.33

2-Thiazolecarboxaldehyde, 4-(trifluoromethyl)-

4633645.00

6011161.67

3-(1-Hydroxymethyl-1-propenyl)pentanedioic acid

961706.67

1222440.00

3,4-Dihydroxy-tamoxifen

2479802.00

2320275.00

3,5-Dichloroaniline

104565830.00

122090600.00

3,5-Dichlorobenzoic acid

41043240.00

52593306.67

3,5-Dihydroxyphenyl 1-O-(6-O-galloyl-beta-D-glucopyranoside)...

1920574.00

2300763.50

[(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)sulfanyl]a...

14048823.33

16499913.33

3,5-Di-tert-butyl-2-hydroxybenzaldehyde

53644920.00

53020830.00

3-[5-(Ethoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]propanoic ...

31795740.00

35289970.00

3,7-Dihydroxy-9,11-eremophiladien-8-one

1869859.00

2249703.33

3-Acetamidophenol

-

5225659.00

3-Acetyl-2,5-dimethylfuran_RT1

810292.67

1340389.33

3.alpha.,4.beta.-Galactotriose

38238703.33

34543240.00

3.alpha.,6.alpha.-Mannotriose

25041496.67

27075246.67

3-Amino-3-(4-fluorophenyl)propionic acid

344346566.67

454705033.33

3-Aminoadipic acid

361287833.33

363207733.33

3-(Aminocarbonyl)benzoic acid_RT2

66846986.67

63996536.67

3-Amino-N-(4-chlorophenyl)-3-thioxopropanamide

21807706.67

26747536.67

(3beta,22R,23R,24S)-3,22,23-Trihydroxystigmastan-6-one

33644580.00

-

3-b-Galactopyranosyl glucose

3441153000.00

3251300666.67

3-Chloro-4-methylbenzenesulfonamide

1552208.00

865543.00

3-Chlorophthalic anhydride

294993500.00

249286333.33

3-Cyclohexyl-1,1-dimethylurea

289943700.00

298902733.33

3-Cysteinylacetaminophen

-

2024749.00

3-Deoxyarabinohexonic acid_RT1

581803966.67

558145366.67

3-Ethyl-1,2-benzenediol_RT2

9616479.33

10288826.67

3-Furancarboxylic acid, tetrahydro-4-methylene-5-oxo-2-propy...

9788981.67

12648560.00

3-Galactosyllactose

25483596.67

22627473.33

3-Hydroxy-2-((9Z,12Z)-octadeca-9,12-dienoyloxy)propyl 2-(tri...

4444374.00

6939310.67

3^-Hydroxy-.alpha.-naphthoflavone

1175513666.67

1165865333.33

3-hydroxyoctadecanoylcarnitine_RT4

179424995.00

321649800.00

3-Imidazo[2,1-b][1,3]thiazol-6-ylaniline

6500909.00

4326204.67

3-(Methoxycarbonyl)but-3-enoic acid

1157938500.00

1146100000.00

3-Methyl-1,2,3,4-tetrahydro-8-quinolinesulfonamide

316858580.00

716848827.50

3-methyl-N-2-naphthylbutanamide

4090221.33

4811393.67

3-O-(alpha-L-rhamnopyranosyl-(1-2)-alpha-L-rhamnopyranosyl)-...

584871.00

746856.33

3^-O-Aminopropyl-25-hydroxyvitamin D3

115070400.00

81786513.33

3-Phenylpropyl acetate_RT1

60975570.00

37041340.00

(3R,5S)-5-(Furan-3-yl)-8a^-hydroxy-7^-methyl-3^,4,5,5^,5a^,7...

25128506.33

44135783.33

(3S)-3,6-Diaminohexanoate

1220766.67

838244.00

(3S,5R,6R,7E)-3,5,6-Trihydroxy-7-megastigmen-9-one

401451.67

428449.67

3^-Sialyllactose

280612100.00

310351266.67

4-(1H-Indol-3-yl)-1,3-thiazol-2-ylamine

5081335.67

3738357.67

4-[(2-Furanylmethyl)thio]-2-pentanone

14217440.00

13650646.67

4-(3-Chlorophenyl)-1,3-thiazol-2-amine

10697016.00

12513757.00

4-(4-Amino-3-nitrobenzyl)-2-nitrophenylamine

8030979.00

-

4-[4-(Trifluoromethoxy)phenoxy]piperidine

68233.33

560701.33

4,5alpha-Dihydrocortisone

149240400.00

-

4,6-Dihydroxy-3-(1-hydroxyethyl)-5-methoxy-3H-2-benzofuran-1...

7079121.00

7342878.67

4,7-Dimethyl-1,3-benzothiazol-2-ylamine

8131438.67

8740626.00

4-Acetyloxy-8-(3-oxo-2-pent-2-enylcyclopenten-1-yl)octanoic ...

18492636.67

18826510.00

4-Amino-2-fluorobenzoic acid

9561834.33

11571500.00

4-Amino-3-fluorobenzoic acid

991780800.00

1010742000.00

4-Bromo-3-ethoxy-5-methylisoxazole_RT1

346559400.00

181681700.00

4-Bromo-3-ethoxy-5-methylisoxazole_RT2

128524580.00

119224573.33

4-Chloro-2-(trifluoromethyl)benzyl alcohol

4662075.67

5998131.00

4-Chloro-5-fluoro-2-nitrophenol

31023753.33

30670145.67

4-Chlorobenzoic acid

18003200.00

16670716.67

4-Ethyl-2-heptylthiazole_RT1

701098933.33

659405966.67

4-Fluoro-DL-tryptophan

8003393.33

6637993.33

4-Fluorosalicylic acid

992153800.00

1011144733.33

4-Formyl-3-(formylmethyl)-4-hexenoic acid

8978686.33

11308173.33

4^-Hydroxy-.alpha.-naphthoflavone

946449666.67

927467833.33

4-Hydroxybenzaldehyde

1663227.00

-

4^-Methyl-3,4,5-trimethoxychalcone_RT2

86893463.67

148961460.00

4-Methylnonanoic acid

12209920.00

13055640.00

4-Nitro-1H-pyrazole-3,5-dicarboxylic acid_RT1

225461100.00

261802300.00

4-Nitro-1H-pyrazole-3,5-dicarboxylic acid_RT2

9427296.00

10850434.00

4-O-.beta.-Galactopyranosyl-D-mannopyranose

4613307333.33

4411050333.33

4Z-Hepten-2R-ol

12564173.33

13469610.00

5^-(3^-Methoxy-4^-hydroxyphenyl)-gamma-valerolactone_RT2

2635614.67

3331989.00

5-(4-Carboxy-3-methylbutyl)-5,6,8a-trimethyl-3-oxo-4a,6,7,8-...

238183833.33

249949233.33

5-(4-Chlorophenyl)-2-furaldehyde_RT1

62667153.33

72909815.00

5-(4-Chlorophenyl)-2-furaldehyde_RT2

169000166.67

177441833.33

5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-[3,5,7-trihydroxy-2-(4-h...

1180891.00

1647259.00

5-(Allylamino)-1,3,4-thiadiazole-2(3H)-thione

247487300.00

260003866.67

5-Amino-2,4-dichlorophenol

108408300.00

108140500.00

5-Amino-2-oxopentanoic acid

2381081.00

2622694.33

5-Chloro-2-hydroxy-3-nitrobenzoic acid

5340155.00

4806981.00

5-Chloro-2-(methylsulfanyl)-4-pyrimidinecarboxylic acid

16517420.00

17260605.00

(5E)-4-[(E)-3-(4-Hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2-...

35817506.67

35434980.00

5-[(E)-But-1-enyl]-4-methoxy-6-methylpyran-2-one

3576968.33

4494682.67

5-Fluorouridine monophosphate

180550.00

268426.33

5^-(Furan-3-yl)-4a-hydroxy-4,7-dimethylspiro[5,6,7,8a-tetrah...

200350587.00

148961460.00

5-hydroperoxy-7-[3,5-epidioxy-2-(2-octenyl)-cyclopentyl]-6-h...

8221451.33

8652213.33

5-Hydroxymethyl-2-furaldehyde_RT1

229064033.33

238397366.67

5-Methyl-4-(phenoxymethyl)-3-isoxazolecarboxylic acid

51384499.67

24690450.00

5^-Methylthioadenosine_RT1

1368348.67

552821.33

5^-Methylthioadenosine_RT2

1191282.00

1490072.00

5-Nitro-2-(2-pyridinyl)-1H-benzimidazole

2226621.33

2375820.67

5^-phosphoribosyl-a-N-formylglycineamidine

1220080.33

1279130.00

5-trans Latanoprost

18443500.00

18980333.33

6,8-Dihydroxy-3-(10-hydroxyundecyl)-3,4-dihydroisochromen-1-...

82299840.00

93979533.33

6-(alpha-D-Glucosaminyl)-1D-myo-inositol

1699714000.00

1634162333.33

6-Aminohexanamide_RT1

368184700.00

-

6-Aminohexanamide_RT2

-

347049900.00

6-Aminohexanamide_RT3

430651200.00

367659200.00

6-Aminosaccharin

7303449.33

9445957.33

[(6-Ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetic acid

787220.00

1241341.00

6-Hydroxychlorzoxazone

79713003.33

86102270.00

6-Hydroxypentadecanedioic acid_RT1

999883600.00

-

6-Hydroxypentadecanedioic acid_RT2

1613222000.00

432949700.00

6-Hydroxypentadecanedioic acid_RT3

331946100.00

619734100.00

6-Hydroxypentadecanedioic acid_RT5

159366716.67

100566260.00

6-Hydroxywarfarin

25137116.67

21849906.67

6-Keto-decanoylcarnitine

33676350.33

6508649.67

6-keto PGE1

1102364100.00

1126721633.33

6-Methoxyguanine

221929866.67

219472633.33

6-Methyl-3,10-dimethylidene-2,7-dioxo-2,3,3a,4,5,6,7,10,11,1...

35955539.33

54750736.67

6-methyl-5-heptenoic acid

2621780.67

3055363.67

6-O-b-D-Fructofuranosyl-2-deoxy-D-glucose

24387209.67

41708146.67

6-Sialylgalactose

20992530.00

19301490.00

6^-Sialyllactose

58682150.00

90878606.67

7-(4-Methoxyphenyl)-2,4-pteridinediol

20361990.00

19315533.33

7alpha,8alpha-Dihydroxycalonectrin

7797690.67

9256838.00

7-(Chloromethyl)-2,3-dimethyl-5H-[1,3]thiazolo[3,2-a]pyrimid...

38661866.67

43250510.00

7-hydroxymethotrexate

20622403.00

34786633.33

7-Oxo-11-dodecenoic acid

915243.00

588050.50

8,8-Dimethoxy-2,6-dimethyl-2-octanol

683843.67

1138586.67

8-HpODE_RT2

2066955.00

536623.00

8-hydroxy-9,11-octadecadiynoic acid_RT2

3100934.00

1392224.00

8-iso-15-keto-PGE2

251742866.67

265792733.33

(8^R)-Neochrome

52663820.00

-

9,10-dimethoxy-13-hydroxy-11-octadecenoic acid

1063347.50

1218142.50

9,12,13,TriHODE_RT2

955553.00

1313751.00

9,12-Octadecadiynoic acid

3414604.00

4254107.00

9-HpOME(7E)

11108009.33

12365164.00

9-OxoODE_RT1a

2709259.67

2317178.00

9-OxoODE_RT1b

2099099.33

1925144.33

9-OxoODE_RT4

10887577.00

12026188.00

(9S,10E,12S,13S)-9,12,13-Trihydroxy-10-octadecenoic acid_RT2

1975175.00

2494048.67

(9Z,12E)-15,16-Dihydroxyoctadeca-9,12-dienoic acid_RT2

1768318.67

4281523.00

Abscisic alcohol_RT1

4126834.33

4426041.67

Acetal R

9168151.67

10030691.00

Acetylcarnitine

43142190.00

36866913.33

Aconitic acid

6774932.00

316926.00

Adipic acid diisononyl ester_RT1

-

275569600.00

Adipic acid diisononyl ester_RT2

273291100.00

265232000.00

Adipic acid diisononyl ester_RT3

251933950.00

271072500.00

Adipic acid diisononyl ester_RT4

49226620.00

-

Adipic acid diisononyl ester_RT5

52269390.00

50246596.67

.alpha.-D-(+)-Talose

1172155333.33

1159750666.67

alpha-hydroxysalmeterol

32414616.67

32105196.67

AM1172

320728700.00

479875550.00

Ambonic acid

318598.00

1803018.00

AMC Arachidonoyl Amide

1480082.00

1285681.00

Andrographolide

1146135300.00

1172369500.00

Arachidonyl carnitine

87977.00

267008.00

Armillarin

3508189.33

3509587.33

Asn Ala Asp Ser Ser_RT1

169307660.00

178912000.00

Asn Gln Gln

397309700.00

400075433.33

Asn Thr Gln Glu

393252300.00

400212433.33

Asp Gln Ala Asp

9003983.33

8380001.33

Asterosterol

232542150.00

220076200.00

Auxin b_RT2

1765774.00

2016500.00

bacteriohopane-32,33,34,35-tetrol_RT3

33335190.00

-

Barbatoflavan

2261297.00

1666109.00

Bensulfuron-methyl

774971.00

349028.00

Benzoquinoneacetic acid_RT1

564191.67

831840.00

BENZYLBUTYLPHTHALATE_RT1

150066900.00

-

BENZYLBUTYLPHTHALATE_RT2

162717900.00

157156650.00

BENZYLBUTYLPHTHALATE_RT3

59099651.67

63557033.67

BENZYLBUTYLPHTHALATE_RT4

31461530.00

30609553.33

beta-D-Galactopyranosyl-(1->4)-2-amino-2-deoxy-beta-D-glu...

3535511.33

3537322.67

.beta.-Gentiobiose

4616667666.67

4417164666.67

bk-MDDMA_RT2

9508596.00

11264310.00

Boc-(R)-.alpha.-(4-bromobenzyl)proline

272575.00

252427.67

Brassilexin

66659106.67

58948626.67

Bursin

289515.67

345338.67

Butyl (S)-3-hydroxybutyrate glucoside_RT1

1796420.00

1511494.00

Butyl (S)-3-hydroxybutyrate glucoside_RT2

57352575.00

56483485.00

Butyl (S)-3-hydroxybutyrate glucoside_RT3

99362040.00

70965070.00

Butyrylcarnitine

4922896.67

6193482.00

BW 245C

13959007.67

17543240.00

C14 sphingosine

20567049.00

4862085.67

C16 Sphinganine

1959706.33

2232378.00

C19 Sphingosine-1-phosphate

378745133.33

412511266.67

Caffeine_RT1

855354833.33

765345500.00

Caffeine_RT2

134395030.00

117473066.67

Calycanthidine

274439173.33

32930100.00

cannogenin

17286296.67

18811016.67

Cassiastearoptene

3284921.00

3186221.00

CAY10415

287953466.67

294277733.33

Chaetoglobosin N_RT1

-

660473.00

Chaetoglobosin N_RT2

7944437.00

9227647.50

Chenodeoxyglycocholic acid_RT1

60585190.00

58841276.67

Chenodeoxyglycocholic acid_RT2

146258800.00

155512850.00

Chenodeoxyglycocholic acid_RT5

16805873.33

16855110.00

Chidamide

36279346.00

47728143.33

Choline

41010266.67

20235730.00

Cinnamyl alcohol_RT2

4048598.67

4644451.67

Citracridone I

32429073.33

24554506.67

Citric acid

320261400.00

478064253.67

Cluster of (10E,15Z)-9,12,13-Trihydroxyoctadeca-10,15-dienoi...

3737969.67

1352987.50

Cluster of 12,13-EpOME

14492548.67

17516380.00

Cluster of 13-OxoODE_RT3

15041120.00

13574660.67

Cluster of 1,4-Dibutyl benzene-1,4-dicarboxylate_RT2

477837633.33

395652033.33

Cluster of 1-Monopalmitin

48769766.67

79234170.00

Cluster of (23R)-1alpha-hydroxy-25,27-didehydrovitamin D3 26...

14922253.00

5648325.67

Cluster of 2H-Benzimidazol-2-one, 1,3-dihydro-1-[1-[[4-(6-ph...

756391.67

2199075.00

Cluster of 2-Hydroxybenzene-1-carbothioamide

1712251000.00

1758855000.00

Cluster of 2-Linoleoylglycerol

1863139.33

2857450.67

Cluster of 2-Thiazolecarboxaldehyde, 4-(trifluoromethyl)-

1350301966.67

1395839366.67

Cluster of 3-[5-(Ethoxycarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl...

31795740.00

35289970.00

Cluster of 3.alpha.,6.alpha.-Mannotriose

51344023.33

50762986.67

Cluster of 3-Hydroxy-2-((9Z,12Z)-octadeca-9,12-dienoyloxy)pr...

4444374.00

6939310.67

Cluster of (3R,5S)-5-(Furan-3-yl)-8a^-hydroxy-7^-methyl-3^,4...

116318376.67

152162433.33

Cluster of 3^-Sialyllactose

800230433.33

477943400.00

Cluster of 4-Formyl-3-(formylmethyl)-4-hexenoic acid

10580063.33

13719733.33

Cluster of 4-Hydroxybenzaldehyde

303538600.00

-

Cluster of 4^-Methyl-3,4,5-trimethoxychalcone_RT2

268646186.67

216620066.67

Cluster of 5-[(E)-But-1-enyl]-4-methoxy-6-methylpyran-2-one

3576968.33

4494682.67

Cluster of 6-Sialylgalactose

20992530.00

19301490.00

Cluster of 9-OxoODE_RT1

2709259.67

2317178.00

Cluster of Acetylcarnitine

81802630.00

94648960.00

Cluster of .alpha.-D-(+)-Talose

4653149000.00

4452111000.00

Cluster of BENZYLBUTYLPHTHALATE_RT4

50861146.67

51727493.33

Cluster of Caffeine_RT2

175260196.67

178397566.67

Cluster of D-Glucarate

321782060.00

478148805.00

Cluster of Diethyl phthalate_RT1

37651533.67

1816214.00

Cluster of Di(propylene glycol) butyl ether

253188033.33

264826166.67

Cluster of DL-Phenylalanine

17944911.00

21063403.33

Cluster of Docosahexaenoylglycine

1645260.67

1982410.00

Cluster of Dopamine glucuronide

15090016.67

105212720.00

Cluster of D-Pyroglutamic acid

171514966.67

181867033.33

Cluster of D-Tryptophan

5871943.67

10747758.33

Cluster of Echinulin

7481654.67

4673773.67

Cluster of Erucamide_RT3

5004760.00

191939444.50

Cluster of Gln Gln Asp

5037401.33

7803292.67

Cluster of Glycerol 1-myristate

12311925.67

11496992.00

Cluster of Gly Thr Ser

408730433.33

407915300.00

Cluster of Hexamethylcyclotrisiloxane_RT1

235744205.00

51264903.33

Cluster of Hippuric acid_RT1

287936566.67

372651300.00

Cluster of Jervine_RT1

444907124.33

153846023.33

Cluster of L-Arginine

14449080.00

15740989.00

Cluster of Lys Leu Gln

37183806.67

36801120.00

Cluster of Mono-2-ethylhexyl phthalate_RT1

86439909.00

180026366.67

Cluster of N-Acetylneuraminic acid, 2,3-dehydro-2-deoxy-_RT2

4843811.00

3553219.00

Cluster of N-Acetylneuraminic acid_RT1

11532684.33

10194350.67

Cluster of N-Acetylputrescine_RT1

256308738.00

13818620.00

Cluster of Netilmicin

25256820.00

25471846.67

Cluster of Pantoprazole

169687300.00

109459633.33

Cluster of PC(18:2(2E,4E)/0:0)_RT1

18391220.00

19007440.00

Cluster of PC(2:0/18:1(9Z))

11355806.67

11704680.00

Cluster of Pentaethylene glycol

241698000.00

239430833.33

Cluster of Phosphocholine

344414766.67

455266133.33

Cluster of PyroGlu-Lys-Lys

1798428100.00

1993250200.00

Cluster of (R)-4-Dehydropantoate_RT1

1102755966.67

1142296350.00

Cluster of Roxindole

3239980.33

2851358.33

Cluster of Scytonemin

7008263.33

7396213.33

Cluster of Ser Val Asn Glu

6791665.67

6810971.33

Cluster of Simvastatin 4^-methyl ether

611950466.67

549395333.33

Cluster of Triethyl phosphate

49411650.00

53237873.33

Cluster of Tris(1-chloro-2-propyl) phosphate_RT1

765584800.00

497369866.67

Cluster of Tris(2-butoxyethyl) phosphate

10193173.33

13802106.67

Cluster of Trp Asn Ile

38120036.67

39177910.00

Cluster of Uric acid

10451086.33

9584671.67

Codisterol

38595100.00

100382.00

Corossolone_RT2

33437830.00

-

Creatine

35797076.67

32546143.33

Creatinine

12771539.00

9726803.33

Cystamine

3280394.00

3332070.00

Cytidine 2^-phosphate

8320112.00

5714452.67

D17, 6-keto PGF1a

986475333.33

1004959866.67

Debrisoquin_RT1

1954643.00

2685051.00

Debrisoquin_RT2

3265748.67

3404101.33

Decamethylcyclopentasiloxane

66335253.33

75226500.00

Dehydroascorbic acid

317522510.00

478025950.67

Dehydroisocoproporphyrinogen

11973953.67

6794766.00

Dehydroxyzyleuton

2589272.67

2687005.00

D-erythro-Sphingosine C-15

1593967.00

263529.00

Desmethyl frovatriptan

7452821.00

8115796.67

DG(14:0/0:0/18:3n6)_RT2

-

137055100.00

DG(18:3(6Z,9Z,12Z)/17:2(9Z,12Z)/0:0)[iso2]

1104103700.00

1128467566.67

D-Galactose

1174055333.33

1161731666.67

D-Glucarate

320579205.00

478148805.00

Di(2,6-dimethyl-4-heptyl) phthalate_RT3

281247700.00

267095900.00

Di(2-nonyl) phthalate_RT1

262705900.00

-

Di(2-nonyl) phthalate_RT2

-

263162000.00

Di(2-nonyl) phthalate_RT4

253725800.00

279840700.00

Di(2-nonyl) phthalate_RT5

50176396.67

48831233.33

Dianthoside_RT1

267001666.67

277477833.33

Dianthoside_RT2

7529491.00

4967061.00

Dibutyl adipate_RT1

-

476370500.00

Dibutyl adipate_RT2

474541850.00

493666600.00

Dibutyl adipate_RT3

3081543000.00

2938026666.67

Dibutyl adipate_RT4

488979900.00

-

Dibutyl adipate_RT5

101253223.33

93433190.00

Dibutyl disulfide_RT1

25242606.67

27595893.33

Dibutyl disulfide_RT2

94039776.67

102228783.33

Dichlorophen

2622845.67

3109175.67

Diepomuricanin A_RT1

5595040.00

-

Diethyl phthalate_RT1

37651533.67

1816214.00

Diethyl phthalate_RT2

380613700.00

368854000.00

Diethyltoluamide

3855340.67

4190160.00

Digoxigenin monodigitoxoside

8812553.33

9172715.67

Dihydro-3-(1-octenyl)-2,5-furandione

520482.50

1243753.00

Diketogulonic acid

7441251.00

374380.50

Dimethipin

107971520.00

113289366.67

Dimethomorph

66647083.33

75648056.67

Dimethyl D-malate

930773500.00

909683133.33

Dimethyl fumarate

590351833.33

601605500.00

Dimethyl succinate_RT3

-

614915600.00

Dimethyl succinate_RT4

143240200.00

129743400.00

Di-n-octyl phthalate_RT1

1516065000.00

1511283333.33

Di-n-octyl phthalate_RT2

279510866.67

273530200.00

Di-n-octyl phthalate_RT3

-

283422000.00

Di(propylene glycol) butyl ether

246587966.67

256923433.33

Di(propylene glycol) tert-butyl ether

234023800.00

243454033.33

DL-10-hydroxy stearic acid_RT1

118592826.67

98238880.00

DL-Arginine

6084142.33

6301465.00

D-Leucine_RT4

-

55021320.00

DL-Phenylalanine

17944911.00

21063403.33

D-Mannose

2871870333.33

2793912000.00

DMAPP (ammonium salt)

1033488.33

1827866.33

Docosahexaenoylglycine

1167610.67

1341292.00

dodecanamide

7107382.67

7751961.33

Dolichyl diphosphate_RT2

671420.00

873249.00

Dopamine glucuronide

15090016.67

16124910.00

D-Pyroglutamic acid

169208700.00

179715000.00

D-Sorbose

810868100.00

796543000.00

D-Tryptophan

5871943.67

10747758.33

(E)-1-Propenyl 1-(propylthio)propyl disulfide_RT1

414043900.00

-

[(E)-3-Acetyloxy-6,7-dihydroxy-7-(6-oxo-2,3-dihydropyran-2-y...

13105330.00

16219736.67

Echinulin

7481654.67

4673773.67

Eicosanoyl-EA_RT3

5004760.00

191939444.50

Elaidamide

3102159.33

4878269.67

Elaidic carnitine_RT1

59700580.00

137772950.00

Elaidic carnitine_RT3

305139200.00

278868000.00

Emedastine

5305915.33

1932586.33

Emmotin A_RT2

97224206.67

26798163.33

ergosteryl oleate

83057660.00

55464660.00

Erlose

43091210.00

39510296.67

Erucamide_RT1

238725200.00

277326350.00

Erucamide_RT2

195448700.00

-

Erucamide_RT3

2137760.00

191939444.50

Erucamide_RT4

14719310.00

13457280.00

Estradiol

3045769.67

3511942.33

Ethyl 2,4-dihydroxy-3-quinolinecarboxylate

3514585.33

3424884.67

Ethyl 2-(allylamino)-4-methyl-1,3-thiazole-5-carboxylate

5447054.00

253655.00

Ethyl 2-aminobenzoate

14058920.33

14895913.33

Ethyl 3-isothiocyanato-1H-indole-2-carboxylate

25296241.50

891801.00

Ethyl 5-(naphthalen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]...

1186907.67

764013.00

Ethyl cellulose

1035914.00

1040081.67

Ethylene brassylate

2160358.00

2348524.33

Ethyl salicylate

8827271.67

11426123.33

Euphol

14165150.00

-

Faradiol laurate

495214.00

2336938.00

Farnesylcysteine

1286924.00

-

Felodipine

20146398.67

13115052.67

FENBUTYRAMIDE

3922150.67

4613147.33

Fucosyllactose

91189946.67

108026636.67

Furaneol 4-glucoside_RT1

882634.50

1761136.67

Galactinol

4615206666.67

4413031000.00

Galacto-N-biose

3512389.33

3980775.00

Galactosamine

567586233.33

544495133.33

gamma-Glutamyl-beta-aminopropiononitrile

45321430.00

48426466.67

Garcinoic acid_RT2

1231940.00

448644.67

Gentamicin_RT1

10924603.00

11126460.00

Gentamicin_RT2

878926.00

1090351.00

Gentianose

20188993.33

22108190.00

Gln Asn

343184866.67

453788066.67

Gln Gln Asn

6596732.50

-

Gln Gln Asp

5037401.33

7803292.67

Gln Lys Lys

635830.00

205172337.33

Gln Val Trp

3127626.33

2655147.67

Glu Asn Gln

1263546.00

2151153.67

Glu Asp Thr Glu_RT1

170868330.00

181291633.33

GLUCITOL-4-GUCOPYANOSIDE

1284827.33

2501341.33

Glucosamine

796650866.67

782892433.33

Glucosylisomaltol_RT1

37937756.67

39080476.67

Glutamyl-Tyrosine_RT1

8503238.00

8260704.00

Glutamyl-Tyrosine_RT2

4238009.67

4882969.67

Glycerol 1-myristate

12311925.67

11496992.00

Glycerol tripropanoate_RT1

1570314.67

1425731.00

Glycerol tripropanoate_RT2

94705060.00

108628050.00

Glycerol tripropanoate_RT3

121742100.00

-

Glycerol tripropanoate_RT4

138531400.00

106178000.00

Glycerophosphocholine

392911966.67

400075433.33

Glycodeoxycholic acid

570735333.33

503288533.33

Gly Glu Gly Thr Glu_RT1

396452966.67

401810966.67

Gly-Gly-Gly-Gly-Gly-Gly

6017926.67

6804882.00

Gly Ser Thr

3200316.33

1598785.00

Gly Thr Ser

5004813.67

1598785.00

Hallacridone

6026289.33

6922387.67

Hexacosanedioic acid_RT1

762457300.00

-

Hexacosanedioic acid_RT2

838043700.00

780551300.00

Hexacosanedioic acid_RT3

-

137602700.00

Hexacosanedioic acid_RT4

142965133.33

133686900.00

Hexaethylene glycol

28748673.33

26458773.33

Hexamethylcyclotrisiloxane_RT1

235744205.00

51264903.33

Hexamethylcyclotrisiloxane_RT2

403024500.00

435552300.00

Hexamethylcyclotrisiloxane_RT3

444641800.00

423717300.00

Hexamethylcyclotrisiloxane_RT4

70077056.67

71232936.67

Hexanoylcarnitine

1220615.33

968883.67

Hexapropylene glycol

3709487.00

4014286.67

Hexapropylene glycol monobutyl ether

25309328.33

43705920.00

Hippuric acid_RT1

287936566.67

372651300.00

Hippuric acid_RT2

303538600.00

-

Hydroquinine

173380086.67

69062656.67

Hydroxypropionylcarnitine

1403113.33

846811.33

Ibopamine

106357455.00

53365801.50

Ile-His-Lys

1011921066.67

1032145966.67

Ile-Ser-OH

-

22293510.00

Indolelactic acid

2716242.33

5054638.67

Isoglobotriaose (iGb3)

26206923.33

28913073.33

Isomyristic acid

422174.00

694513.67

Isosorbide Mononitrate

4369209.00

316926.00

Isovalerylcarnitine

6875845.00

571750.00

Jervine_RT1

386887244.33

65170433.33

Jervine_RT2

14922253.00

5648325.67

Junipediol A 8-glucoside

26310823.33

25759686.67

Kynurenic acid

1008713.33

493954.00

Lactapiperanol C

31077744.00

13204210.00

Lactose

4600990000.00

4399381666.67

Lactose 6-phosphate

851779.00

377348.67

Lagodeoxycholic_RT3

1035038000.00

-

L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid

3730535.67

4204647.67

Laminaritetraose

9275399.00

7702872.33

Lamioside

5437043.00

3509892.00

L-Arginine

14449080.00

15740989.00

L-Carnitine

65826580.00

79437303.33

L-Cystine

5537801.67

4046120.00

Lenticin

1201070.00

700629.00

Levocabastine_RT1

533815.00

764253.33

Levoglucosan

1159837200.00

1148080333.33

Lewis A trisaccharide_RT1

5898439.50

7467105.50

Lewis A trisaccharide_RT2

6392907.00

7577245.67

L-Fuculose_RT2

544142900.00

-

L-Glutamine_RT1

60061146.67

47746263.33

L-Glutamine_RT2

48101312.67

21983070.00

L-Histidinol

393006966.67

420933533.33

L-Homoserine

1560840.33

2379599.00

Lipoxin A5

159239833.33

171731766.67

L-Proline

33574466.67

44696886.67

L-Propionylcarnitine_RT1

1601647.67

313329.00

L-Propionylcarnitine_RT2

7116677.00

181241.50

L-Tyrosine

5856087.67

9002066.33

L-Valine, N-[(1-pentyl-1H-indol-3-yl)carbonyl]-, methyl este...

140725930.00

24872246.67

L-Valine_RT2

23156951.00

18948728.67

Lys-Asn-Lys

525016.33

676812.67

Lys Gln Lys

635830.00

200451.33

Lys Leu Gln

37183806.67

36801120.00

Lys-Lys-Lys

550650.67

579516.67

Lys Lys Thr

477650.00

641118.00

LysoPC(16:0)_RT1

2001915.67

4107332.33

LysoPC(16:0)_RT2

867344.00

1062950.33

LysoPC(16:1(9Z))

12754033.33

12944280.00

LysoPC(18:0)

2821504.67

2439409.33

LysoPE(0:0/20:4(8Z,11Z,14Z,17Z))

471620.33

412807.67

Lys-Trp-Lys

1311864.00

2066226.33

Maleic acid homopolymer_RT2

29838710.00

31140960.00

maltotetraose

6075081.00

6104090.33

Maltotriose

27718496.67

27075246.67

Mayolene-17_RT2

8480901.00

-

Mefloquine

10451086.33

9584671.67

Methomyl

76128263.33

58567850.00

Methyl 2-chloro-4-pyridinecarboxylate

11569089.00

11487150.00

Methyl 2-propenyl tetrasulfide

19188606.67

22805046.67

Methyl 3-amino-3-(3,4-dimethoxyphenyl)propanoate_RT1

562463.67

790982.33

Methyl [3-(trifluoromethyl)anilino]acetate

3283131.67

2707378.33

Methyl 4-chloro-1H-indole-3-acetate

36440846.67

37819336.67

Methyl 4-methoxybenzoate

8016977.67

10085731.33

Methyl 4-oxo-2-pentenoate_RT1

890003266.67

855915900.00

Methyl aminolevulinate_RT2

197868833.33

186251500.00

Methylisoeugenol

3844163.67

4399118.33

m-Fluorobutyrylfentanyl

4255537.00

5788880.67

MG(18:1(11E)/0:0/0:0)[rac]

817275.33

2090362.00

Mono-2-ethylhexyl phthalate_RT1

86439909.00

180026366.67

Mono-2-ethylhexyl phthalate_RT2

475202033.33

392319933.33

Monolaurin

2377011.67

1639899.00

Mucic acid

3072043.00

114909.00

Mukonine_RT1

82206295.00

-

Muricatacin

9295528.33

8595054.67

Muricin H_RT1

666434000.00

-

Myristoyl-EA

26920070.00

1314470.00

Myristoyl-L-carnitine

268238.67

889833.50

N-(1,3-Dioxolan-2-ylmethoxy)benzimidoyl cyanide

50293040.00

23994910.00

N-(1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-1-pentyl-1H-indole-...

162564153.33

44853603.33

N-(1-Methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl)-1-(p-toly...

33574466.67

52128046.67

N-(1-Naphthyl)ethylenediamine

21880004.33

19734685.67

N-(2-Chlorophenyl)-1,3-thiazol-2-amine

15087080.33

18763156.67

(+/-)N-(2-fluro-ethyl)-2,16,16-trimethyl-5Z,8Z,11Z,14Z-trico...

921864700.00

944424600.00

(+/-)N-(2-fluro-ethyl)-2,16,16-trimethyl-5Z,8Z,11Z,14Z-trico...

329684000.00

314482700.00

(+/-)N-(2-fluro-ethyl)-2,16,16-trimethyl-5Z,8Z,11Z,14Z-trico...

295516550.00

299785650.00

(+/-)N-(2-fluro-ethyl)-2,16-dimethyl-5Z,8Z,11Z,14Z-docosatet...

584655500.00

341413300.00

(+/-)N-(2-fluro-ethyl)-2,16-dimethyl-5Z,8Z,11Z,14Z-docosatet...

2922169.00

-

(+/-)N-(2-fluro-ethyl)-2,17,17-trimethyl-5Z,8Z,11Z,14Z-docos...

24534143.00

49967533.33

(+/-)N-(2-fluro-ethyl)-2,17-dimethyl-5Z,8Z,11Z,14Z-docosatet...

346353600.00

348628700.00

(+/-)N-(2-fluro-ethyl)-2,17-dimethyl-5Z,8Z,11Z,14Z-docosatet...

54347270.00

51334346.67

N-((2-Hydroxy-3-oxo-2-(pent-2-en-1-yl)cyclopentyl)acetyl)iso...

1099808.33

1685727.67

N-(2-Hydroxyethyl)-morpholine_RT5

60304966.67

59143950.00

N-3,7-Dimethyl-2,6-octadienylcyclopropylcarboxamide

7551115.67

8189410.67

N-(4-Piperidinyl)cyclohexanecarboxamide

5561437.67

6034787.00

N-{5-[(2-Amino-1,3-thiazol-4-yl)methyl]-1,3,4-thiadiazol-2-y...

132495100.00

139367266.67

(-)-N6-(2-Phenylisopropyl)adenosine

1972037.00

1615817.00

N(8)-Acetylspermidinium_RT2

43417635.00

44770980.00

N-Acetyl-9-O-lactoylneuraminic acid

97528156.67

71116520.00

N-Acetyl gemifloxacin

5521978.33

5644798.67

N-Acetylneuraminate 9-phosphate

720700.50

926466.33

N-Acetylneuraminic acid, 2,3-dehydro-2-deoxy-_RT2

4843811.00

3553219.00

N-Acetylneuraminic acid_RT1

11532684.33

10194350.67

N-Acetylputrescine_RT1

256308738.00

13818620.00

N-Butyl-1H-1,3-benzodiazol-2-amine_RT1

2188419.00

2516172.00

N-Butyl-1H-1,3-benzodiazol-2-amine_RT2

7199662.67

8125549.00

N-Desmethyldanofloxacin

2381081.00

10053858.67

N-Desmethyltamoxifen

8306495.00

10431071.00

N-(Ethoxymethanethioyl)benzamide

6113369.00

368563.00

Netilmicin

25256820.00

25471846.67

N-Hexadecanoylpyrrolidine

1566289.00

2706187.00

Niacinamide

4596627.67

2507148.67

Nicotinamide ribotide

334736.00

743254.67

N-Isobutyl-3-methylbutanamide

245681366.67

230955166.67

N-Methyl-a-aminoisobutyric acid_RT1

2706743.50

-

N-Methylglycine N,N-dimethylamide

1481408.33

1706456.33

N-methyl hexanamide

4066020.67

4540890.67

N-Methyl-N-(2-{2-[2-(methylamino)ethoxy]ethoxy}ethyl)amine

2207377.67

2955000.00

N-Methylporphyroxine

12133720.00

-

N,N-Diethyltryptamine

2180257.33

2392522.33

N,N-Dimethyldodecylamine N-oxide

6835401.00

3997090.00

N-Nitroso-N-methyl-3-aminopropionic acid, methyl ester_RT1

61621963.33

50125886.67

Nordentatin_RT1

219539146.67

171766460.00

Nordentatin_RT3

50861146.67

51727493.33

norpropoxyphene

13987883.33

15843433.33

N-Oxyclozapine

8252825.00

11252666.67

N-Succinyl-L,L-2,6-diaminopimelate_RT1

3029443.33

2900472.50

N-Succinyl-L,L-2,6-diaminopimelate_RT2

741551.00

1569106.50

N-(tetradecanoyl)-deoxysphing-4-enine-1-sulfonate

209532.00

1049997.00

O-Desmethylvenlafaxine

60963840.00

64721823.33

Oleic acid (d5)

3098363.00

2161080.67

Oleyl alcohol

17044392.00

21088.00

Olmesartan

4842256.33

4754145.67

Olsalazine

93716863.33

101720653.33

Ornithine

35955539.33

47319580.00

Osmundalin_RT2

2632526.00

4265903.67

Oxybenzone

2763943.00

3127774.00

Oxybutynin

1094610.00

1402893.33

Palmitoyl-EA

14695970.00

-

Palmitoylserotonin

1656562.67

2106727.67

Panaxatriol

6599970.00

1779137.00

Panose

17954100.00

17660406.67

Pantoprazole

102403186.67

73733170.00

Pantothenic Acid

28738876.67

17390436.00

PA(O-16:0/O-16:0)

27600320.00

-

PA(O-20:0/13:0)_RT1

39600450.00

-

Paramethasone

1614822.00

1273024.67

Paraxanthine

1847450.50

5824553.00

Parecoxib

288265100.00

294699100.00

PC(0:0/18:1(9Z))

8198485.33

8623800.00

PC(13:0/0:0)_RT2

361265.33

587388.67

PC(16:0/2:0)

3972754.00

6526501.33

PC(16:0/4:0)

4969592.33

5751053.00

PC(18:2(2E,4E)/0:0)_RT1

18391220.00

19007440.00

PC(2:0/16:0)_RT1

9578672.67

9834719.67

PC(2:0/18:1(9Z))

11355806.67

11704680.00

PC(4:0/18:1(9Z))

2476799.00

2802489.33

PC(7:0/O-8:0)_RT1

2204676.00

1123053.50

PC(O-10:1(9E)/2:0)

686583.67

1372113.00

PC(O-6:0/O-6:0)_RT1

98492543.33

81993303.33

PE(16:0/0:0)_RT1

715230.00

2123802.33

PE(18:0/0:0)

9575359.33

3091926.67

PE(18:1(9Z)/0:0)_RT1

3186612.33

4285935.33

PE(18:1(9Z)/0:0)_RT2

2309020.67

1162639.00

PE(18:2(9Z,12Z)/0:0)_RT1

10332107.67

11862582.00

PE(18:2(9Z,12Z)/0:0)_RT2

2608443.00

2749855.33

Pentaethylene glycol

238772600.00

236907900.00

Pentapropylene glycol

9650155.00

10654646.67

PE(P-16:0/0:0)

2441585.00

1081222.50

PG(22:2(13Z,16Z)/0:0)

5500505.33

5583234.67

PGD3

192873500.00

204693900.00

PGF2alpha dimethyl amide

163990433.33

173015633.33

PGG2

996289633.33

1016820900.00

Phenanthro[3,2-b]furan-9(1H)-one, 2,3,4,4a,5,6,6a,7,10a,11,1...

136119033.33

144316700.00

Phenylalanyl-Glycine

3155702.67

5693117.33

Phe-Thr-Lys

532405.67

820311.00

Phosphocholine

343116600.00

453226933.33

Phytyl diphosphate

14495680.00

15452033.33

Pipercitine

24700480.00

-

Piperolein B

49106900.00

44853603.33

Pranoprofen_RT3

9324457.00

10862640.00

Pregabalin

60707696.67

48321686.67

Pregnanetriol

1594900.33

2264229.33

Pro Lys Lys

26251936.67

26316250.00

Pro Phe Met Thr Gly

632483.00

1455820.33

Prostaglandin E2 ethanolamide

405620170.00

67274133.33

PS(22:0/0:0)

5855297.33

6121449.33

PyroGlu-Lys-Lys

855566933.33

970517466.67

PyroGlu-Phe-Lys

97101863.33

100865073.33

Pyroglutamic acid

167648080.00

177335666.67

(R)-2-Hydroxy-2H-1,4-benzoxazin-3(4H)-one

377978200.00

365521766.67

(R)-4-Dehydropantoate_RT1

1102755966.67

1142296350.00

Rolliacocin

-

19022297.00

Roxindole

3239980.33

2851358.33

Scytonemin

7008263.33

7396213.33

Sedanolide

1682728.67

1585558.00

Ser Asp Arg Asp_RT1

340360.00

137021.33

Ser Asp Arg Asp_RT2

629886.00

1075828.33

Ser Thr Asn Glu

34075413.33

31625573.33

Sertraline

848162.00

-

Ser Val Asn Glu

6791665.67

6810971.33

(+)-Setoclavine

14237096.67

13037633.33

S-Farnesyl Thioacetic Acid

713530.67

1065934.00

Simvastatin 4^-methyl ether

59658890.00

65087416.67

sn-glycero-3-Phosphoethanolamine

2191691.00

2011838.00

Sorbitan oleate_RT1

1488350.00

982662.50

Sorbitan oleate_RT2

-

1431247.00

Sphingosine 1-phosphate

105630500.00

-

Spiculisporic acid

7947263.33

8153777.33

S-Propyl 1-propanesulfinothioate_RT1

264440950.00

271227400.00

S-Propyl 1-propanesulfinothioate_RT2

221618166.67

219051033.33

S-Propyl 1-propanesulfinothioate_RT3

279512100.00

264417900.00

S-Propyl 1-propanesulfinothioate_RT4

15390070.00

17073843.33

Starch acetate_RT1

17575762.00

19764946.67

Starch acetate_RT2

20284613.33

16882833.33

Succinyladenosine

1220072.67

1187697.33

Sucrose

4651248666.67

4450132333.33

SULFAMETER

53172376.00

25445806.67

SULFAMONOMETHOXINE

1459784.00

863045.67

Sulforhodamine B

34224640.00

-

Taurine

1230157.00

1478301.33

Tepraloxydim

7087400.67

9414846.00

Tetramethyl 7,9-dimethyl-9aH-quinolizine-1,2,3,4-tetracarbox...

38660400.00

50350850.00

Teucrin A_RT1

79097730.00

91617650.00

Theobromine

17161860.00

2555446.33

Thioguanine

59130610.00

46166553.33

Thr-Ala-OH

15090016.67

105212720.00

Thr Asn Ala Asp

2091308.00

2084534.00

Thr-His-OH

2225858.33

1519907.67

Thr Thr Trp

9303478.00

-

trans-Cinnamoylcocaine_RT2

42670616.67

43738986.67

Tranylcypromine_RT1

2381255.00

2946792.67

Triazophos

2542974.33

2692177.00

Tributyl phosphate

9027774.67

10214460.00

Tridihexethyl

1169224.00

1192161.00

Tridodecylamine

10264994.67

4712107.00

Triethyl phosphate

49051983.33

52631123.33

Tri(propylene glycol) butyl ether

4228605.00

4771392.67

Tris(1-chloro-2-propyl) phosphate_RT1

765584800.00

497369866.67

Tris(2-butoxyethyl) phosphate

9506587.33

12429993.33

Tris(2-chloropropyl) phosphate_RT1

642801433.33

497369866.67

Tris(2-chloropropyl) phosphate_RT2

78987136.67

58229750.00

Trp Ala Asp

5085950.67

5653947.00

Trp Asn Ile

37699986.67

39177910.00

Trp Lys Lys

8518552.33

10811568.33

Turanose

4637028333.33

4436482333.33

Uric acid

8225223.67

8064761.33

Vaccenic acid_RT2

8666705.33

9218160.00

Veratramine_RT1

962264333.33

880290800.00

Veratramine_RT2

175260196.67

178397566.67

Vibsanin B

10193173.33

13802106.67

Violet-leaf aldehyde

620628.00

329921.33

Data for ST004088

Factors:

F1	Vitamin D Status:High \| Sample source:Infant Stool
F2	Vitamin D Status:High \| Sample source:Maternal Breast Milk
F3	Vitamin D Status:Low \| Sample source:Infant Stool
F4	Vitamin D Status:Low \| Sample source:Maternal Breast Milk