Data for Comparative metabolomics of MCF-7 breast cancer cells using different extraction solvents assessed by mass spectroscopy (Study ST001265)

(Analysis AN002102)

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

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MetaboliteF1F2F3F4F5
1,1,1,5,7,7,7-Heptamethyl-3,3-bis(trimethylsiloxy)tetrasiloxane NA 1.1106 0.9267 NA 0.9627
18-Methyl-nonadecanol, trimethylsilyl ether NA NA 1.4447 NA 0.5553
1H-Azonine, octahydro-1-nitroso- NA NA 1.1681 NA 0.8319
1-Hexanol, 5-methyl-2-(1-methylethyl)- NA NA 1.0000 NA NA
1-Monomyristin, 2TMS derivative NA 1.1894 0.8508 NA 0.9598
1-Monopalmitin, 2TMS derivative NA 1.4054 1.3630 0.0008 1.2308
2(1H)-Pyrimidinone, 1-[2,3-bis-O-(trimethylsilyl)-.beta.-D-ribofuranosyl]-4-(trimethylsiloxy)-, 5^-[bis(trimethylsilyl) phospha NA 1.3374 0.6626 NA NA
2,2^-Sulfinyldiethanol, 2TMS derivative NA NA 0.9830 NA 1.0170
2,3,4-Trihydroxybutyric acid tetrakis NA 0.8333 1.1050 NA 1.0616
2,3-Dihydroxypropyl icosanoate, 2TMS derivative NA 1.1545 0.8720 NA 0.9735
2,4^-Bipyridine NA NA 1.0000 NA NA
2-Butenedioic acid, (E)-, 2TMS derivative NA 0.9435 1.5422 0.3596 1.1547
(2-Ethoxyethoxy)acetic acid, TMS derivative NA 0.9997 1.0003 NA NA
2-Methyl-6-tert-butylphenol, TMS derivative 1.3489 0.7666 0.6959 NA 1.1885
2-Methyltetracosane NA NA 0.5733 NA 1.4267
2-Monostearin, 2TMS derivative NA 1.2805 0.6655 NA 1.0539
3-Aminoisobutyric acid, 3TMS derivative NA 1.1308 1.4513 0.4179 NA
3-Ethyl-3-methylheptadecane NA NA 1.0000 NA NA
3-Pyridinol, TMS derivative NA 0.8588 1.1412 NA NA
4-Aminobutanoic acid, 3TMS derivative NA NA 1.0000 NA NA
4-Hydroxybutanoic acid, 2TMS derivative NA NA 1.0000 NA NA
5-Methyluridine, 3TMS derivative NA NA 1.0000 NA NA
6-Dimethyl(trimethylsilyl)silyloxytetradecane NA 0.4275 1.5725 NA NA
9,12-Octadecadienoic acid (Z,Z)-, TMS derivative NA 1.0408 0.9622 NA 0.9970
9-Octadecenamide, (Z)- 0.5875 NA 1.4125 NA NA
Acetoin, TMS derivative NA NA 1.0000 NA NA
Adenosine, 4TMS derivative NA 0.4321 1.5679 NA NA
Alanine, 2TMS derivative NA 1.6772 0.7419 NA 0.5809
Amphetamine, 2TMS derivative NA NA 1.0000 NA NA
benzene, 1,1^-methylenebis[3-(1,1-dimethylethyl)-5-methyl-4-[(trimethylsilyl)oxy]- NA 0.9359 1.3980 NA 0.6661
Benzoic Acid, TMS derivative NA NA 1.0000 NA NA
.beta.-Alanine, 3TMS derivative NA NA 1.0000 NA NA
.beta.-D-Galactofuranoside, ethyl 2,3,5,6-tetrakis-O-(trimethylsilyl)- NA NA 1.0000 NA NA
Boric acid, 3TMS derivative NA 0.1622 0.1622 2.6755 NA
Butanedioic acid, 2TMS derivative NA 1.3186 1.2931 0.2349 1.1534
Cholesterol, TMS derivative 0.7950 0.1368 0.3698 3.1587 0.5397
Citric acid, 4TMS derivative NA 1.1269 0.8731 NA NA
Cyclohexasiloxane, dodecamethyl- 2.4480 0.6651 0.2668 0.6201 NA
Cyclopentanemethanol, .alpha.-cyclohexyl-2-nitro- NA NA 1.0000 NA NA
Deoxyglucose, 4TMS derivative NA NA 1.0000 NA NA
D-Galactofuranose, 1,2,3,5-tetrakis-O-(trimethylsilyl)-, bis(trimethylsilyl) phosphate NA 1.2647 0.7353 NA NA
D-Gluconic acid, 6TMS derivative NA 1.0366 0.9634 NA NA
d-Glucose, 2,3,4,5,6-pentakis-O-(trimethylsilyl)-, o-methyloxyme, (1E)- NA 1.3976 0.6024 NA NA
d-Glucose, 2,3,4,5-tetrakis-O-(trimethylsilyl)-, o-methyloxime, 6-[bis(trimethylsilyl) phosphate] NA 0.9797 1.0203 NA NA
Diethylene glycol, 2TMS derivative NA 1.2672 0.7328 NA NA
Diisooctyl phthalate NA NA 1.0000 NA NA
DL-Phenylalanine, TMS derivative NA 1.5298 0.4702 NA NA
d-Mannose, 2,3,4,5,6-pentakis-O-(trimethylsilyl)-, o-methyloxyme, (1E)- 1.0426 NA 0.9574 NA NA
Dodecanoic acid, TMS derivative NA NA 1.4910 0.5090 NA
D-Pinitol, pentakis(trimethylsilyl) ether 0.4455 NA 1.1724 NA 1.3821
D-(+)-Ribono-1,4-lactone, 3TMS derivative NA NA 1.0160 NA 0.9840
D-(-)-Tagatose, pentakis(trimethylsilyl) ether, methyloxime (anti) NA NA 1.0000 NA NA
Eicosanoic acid, TMS NA NA 1.0000 NA NA
Erythro-Pentonic acid, 2-deoxy-3,4,5-tris-O-(trimethylsilyl)-, trimethylsilyl ester NA 1.0128 1.1398 NA 0.8475
Ethylene glycol, 2TMS derivative NA NA 1.0000 NA NA
Ethylphosphonic acid, 2TMS derivative NA 0.8693 1.1169 NA 1.0138
Glucopyranose, 5TMS derivative NA 2.4721 1.5279 0.0000 0.0000
Glyceric acid, 3TMS derivative NA 1.2034 1.2591 0.6762 0.8613
Glycerol, 3TMS derivative 0.2433 NA 1.0167 0.1177 2.6224
Glycerol monostearate, 2TMS derivative 0.2641 1.3032 1.3142 NA 1.1185
Glycine, 2TMS derivative NA 1.3208 1.0245 NA 0.6547
Glycolic acid, 2TMS derivative NA 0.8777 1.0835 NA 1.0389
Heptadecanoic acid, glycerine-(1)-monoester, bis-O-trimethylsilyl- NA 1.2139 0.8572 NA 0.9289
Heptadecanoic acid, TMS derivative NA 1.7917 0.2083 NA NA
Heptadecyl acetate 0.5678 NA 0.5458 NA 1.8864
L-5-Oxoproline, , 2TMS derivative NA 1.3494 1.1958 1.2862 0.1686
Lactic Acid, 2TMS derivative 0.1579 0.9993 1.1522 NA 1.6906
L-Aspartic acid, 2TMS derivative NA 1.0913 0.9087 NA NA
Levoglucosan, 3TMS derivative NA 1.0028 0.9972 NA NA
L-Hydroxyproline, (E)-, 2TMS derivative NA 1.1851 0.8149 NA NA
L-Isoleucine, TMS derivative NA 1.1186 1.3930 0.1684 1.3199
L-Leucine, TMS derivative NA 2.1038 0.8260 0.0752 0.9950
L-Proline, 2TMS derivative NA 0.7626 1.2374 NA NA
L-Proline, TMS derivative NA 1.3032 0.6968 NA NA
L-Threonine, 2TMS derivative NA 1.0015 0.9970 NA 1.0015
L-Tyrosine, 3TMS derivative NA NA 1.4249 0.5751 NA
L-Valine, 2TMS derivative NA NA 1.0000 NA NA
L-Valine, TMS derivative NA 1.4385 0.8655 NA 0.6960
Malic acid, 3TMS derivative NA 1.2129 1.1426 NA 0.6446
Myo-Inositol, 1,3,4,5,6-pentakis-O-(trimethylsilyl)-, bis(trimethylsilyl) phosphate NA 1.4011 0.8763 NA 0.7226
Myristic acid, TMS derivative NA NA 1.0000 NA NA
N-Acetylaminoethanol, TMS derivative NA NA 1.0000 NA NA
N,N-Dimethyldodecanamide 1.0547 NA 0.7091 NA 1.2362
Nonadecane NA NA 1.1282 NA 0.8718
Octadecane-1,2-diol, 2TMS derivative NA 1.2298 0.9545 0.6987 1.1170
Octadecane, 5-methyl- NA NA 1.0000 NA NA
Octasiloxane, 1,1,3,3,5,5,7,7,9,9,11,11,13,13,15,15-hexadecamethyl- 1.6233 1.1543 0.5817 0.3467 1.2940
Oleic Acid, (Z)-, TMS derivative NA 1.2821 0.9512 0.5290 1.2377
Palmitic Acid, TMS derivative 0.2584 0.9158 1.6314 0.1165 2.0778
Pentadecanoic acid, TMS derivative NA NA 1.0000 NA NA
Pentanedioic acid, 2-[(trimethylsilyl)oxy]-, bis(trimethylsilyl) ester NA 0.7030 1.2970 NA NA
Phenol, 2,2^-methylenebis[6-(1,1-dimethylethyl)-4-methyl- 2.4060 NA 0.0686 NA 0.5255
Phosphoric acid, bis(trimethylsilyl) 2,3-bis[(trimethylsilyl)oxy]propyl ester NA 1.7448 1.2932 0.1072 0.8549
Phosphorylethanolamine, 4TMS derivative NA NA 1.0000 NA NA
Pimelic acid, 2TMS derivative NA NA 1.2211 0.7789 NA
Propanoic acid, 3-[methyl[2-oxo-2-[(trimethylsilyl)oxy]ethyl]amino]-3-oxo-, trimethylsilyl ester NA NA 1.8110 NA 0.1890
Pyroglutamic acid, TMS derivative NA 0.6940 1.0987 NA 1.2073
Scyllo-Inositol, 6TMS derivative NA NA 1.4861 NA 0.5139
Sebacic acid, 2TMS derivative NA NA 1.0000 NA NA
Silane, [(1-methoxy-1,3-propanediyl)bis(oxy)]bis[trimethyl- NA NA 1.3588 0.6412 NA
Spermine, 6TMS derivative NA 0.0000 2.0000 NA NA
Stearic acid, TMS derivative 0.2699 0.9793 1.6612 0.1208 1.9689
Stigmast-5-ene, 3.beta.-(trimethylsiloxy)-, (24S)- NA 0.9486 0.8804 NA 1.1709
Stigmasterol, TMS derivative NA 0.9256 0.9485 NA 1.1259
Succinic acid, 3,5-difluorophenyl 2-(dimethylamino)ethyl ester NA 0.8193 1.1807 NA NA
Sulfurous acid, decyl 2-propyl ester NA NA 1.0000 NA NA
Thiodiglycol, 2TMS derivative 0.2326 1.3830 1.0658 NA 1.3185
Triethanolamine, 3TMS derivative NA 1.0650 0.8805 NA 1.0545
Trisiloxane, 1,1,1,5,5,5-hexamethyl-3,3-bis[(trimethylsilyl)oxy]- NA 0.9970 0.7557 NA 1.2473
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Factors:

F1Exctraction:0.2% Ammonium hydroxide in water
F2Exctraction:0.2% Formic acid in water
F3Exctraction:Acetonitrile/Water
F4Exctraction:Ethyl acetate
F5Exctraction:Methanol/Water
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