Table 1.
Metabolites identified in the walnut sample that was extracted using the two different solvents mixture.
| Retention Time (Min) | Observed Ion m/z | Name | Molecular Formula | Average Area |
|
|---|---|---|---|---|---|
| W1 | W2 | ||||
| Acyclic alkanes | |||||
| 14.976 | 268.9873 | Eicosane | C₂₀H₄₂ | ND | 135601 |
| Alcohols/Phenols | |||||
| 2.987 | 32.0259 | Methyl Alcohol | CH₄O | 2517321 | ND |
| 12.317 | 220.1821 | Butylated Hydroxytoluene | C₁₅H₂₄O | ND | 84268 |
| Aldehydes | |||||
| 7.576 | 120.0569 | Benzaldehyde, 2-methyl- | C₈H₈O | 698094 | ND |
| 15.962 | 234.1612 | 3,5-di-tert-Butyl-4-hydroxybenzaldehyde | C₁₅H₂₂O₂ | ND | 12759 |
| Amides | |||||
| 21.457, 21.742 | 142.1226, 156.1383 | 3-Cyclopentylpropionamide, N,N-dimethyl- | C₁₀H₁₉NO | 180548 | 300932 |
| Amines | |||||
| 22.582, 22.580 | 144.1019, 144.1019 | Bis(2-(Dimethylamino)ethyl) ether | C₈H₂₀N₂O | 421813 | 382242 |
| Esters | |||||
| 21.490 | 225.4713 | 2-Propenoic acid, 3-(4-methoxyphenyl)-, 2-ethylhexyl ester | C₁₈H₂₆O₃ | ND | 19523 |
| 17.921, 17.918 | 292.2026, 292.2033 | Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, methyl ester | C₁₈H₂₈O₃ | 27667 | 32997 |
| 30.801 | 530.4694 | Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, octadecyl ester | C₃₅H₆₂O₃ | ND | 111822 |
| 22.581 | 219.0679 | Carbonic acid, 2-dimethylaminoethyl 2-methoxyethyl ester | C₈H₁₇NO₄ | ND | 418022 |
| 21.606, 21.654 | 170.0830, 219.1150 | Carbonic acid, 2-dimethylaminoethyl isobutyl ester | C₉H₁₉NO₃ | 316407 | 172290 |
| 25.181 | 297.2416 | Decanedioic acid, bis(2-ethylhexyl) ester | C₂₆H₅₀O₄ | ND | 196860 |
| 23.307 | 279.1594 | Dicyclohexyl phthalate | C₂₀H₂₆O₄ | ND | 67658 |
| 3.082 | 88.0519 | Ethyl Acetate | C₄H₈O₂ | ND | 8575634 |
| 18.124 | 223.5891 | Dibutyl phthalate | C₁₆H₂₂O₄ | 80025 | ND |
| 24.783, 24.780 | 279.1576, 279.1592 | Mono(2-ethylhexyl) phthalate | C₁₆H₂₂O₄ | 81688 | 48734 |
| 25.443 | 503.1072 | Phthalic acid, 8-chlorooctyl decyl ester | C₂₆H₄₁ClO₄ | 191547 | ND |
| 11.734 | 149.1072 | Succinic acid, 3-methylbut-2-en-1-yl 3-methoxyphenyl ester | C₁₆H₂₀O₅ | 111337 | ND |
| 24.557 | 328.2897 | Octadecanoic acid, 2,3-dihydroxypropyl ester | C₂₁H₄₂O₄ | ND | 646767 |
| 25.622 | 226.9907 | Phthalic acid, 4-methylhept-3-yl pentyl ester | C₂₁H₃₂O₄ | ND | 53421 |
| Ethers | |||||
| 8.715, 12.656 | 131.1513, 131.1238 | 1,1,1,2,3,3,3-Heptafluoro-2-methoxypropane | C₄H₃F₇O | 7819 | 7624 |
| Fatty acid ethyl esters (FAEEs) | |||||
| 22.989, 22.990 | 300.2605, 311.2588 | Hexadecanoic acid, 2-hydroxy-1-(hydroxymethyl) ethyl ester | C₁₉H₃₈O₄ | 540587 | 751444 |
| Fatty Acid Methyl Esters (FAMEs) | |||||
| 19.473, 19.516 | 292.2395, 292.2398 | 9,12,15-Octadecatrienoic acid, (Z,Z,Z)-, Methyl 8,11,14-heptadecatrienoate | C₁₈H₃₀O₂ | 1476801 | 1179328 |
| 19.398, 19.398 | 294.2553, 294.2552 | 9,12-Octadecadienoic acid, methyl ester | C₁₉H₃₄O₂ | 1064918 | 1214274 |
| 21.261, 21.260 | 293.2822, 293.2820 | 9-Octadecenoic acid (Z)-, methyl ester | C₁₉H₃₆O₂ | 69858 | 151120 |
| 17.665, 17.663 | 270.2551, 270.2553 | Hexadecanoic acid, methyl ester | C₁₇H₃₄O₂ | 2729756 | 2953203 |
| 19.674, 19.673 | 298.2860, 298.2868 | Methyl stearate | C₁₉H₃₈O₂ | 1685892 | 2403367 |
| 23.094, 20.541 | 219.2037, 223.6918 | Tridecanoic acid, methyl ester | C₁₄H₂₈O₂ | 197152 | 112146 |
| 23.035 | 199.1692 | Undecanoic acid, methyl ester | C₁₂H₂₄O₂ | 118716 | ND |
| 19.451, 19.448 | 296.2707, 296.2708 | trans-13-Octadecenoic acid, methyl ester | C₁₉H₃₆O₂ | 1003628 | 812770 |
| Hydrocarbons | |||||
| 13.420 | 131.1726 | Butane, 1,1,1,2,3,3,4,4,4-nonafluoro-2-(trifluoromethyl)- | C₅F₁₂ | 6718 | ND |
| 15.032, 8.761 | 175.0624, 155.1432 | Hexadecane | C₁₆H₃₄ | 84165 | 41015 |
| 11.656 | 139.0982 | Pentadecane | C₁₅H₃₂ | ND | 79208 |
| Indoles | |||||
| 8.677, 8.680 | 117.0573, 117.0573 | Indole | C₈H₇N | 59297 | 46098 |
| Ketones | |||||
| 17.716, 17.710 | 276.1710, 267.0356 | 7,9-Di-tert-butyl-1-oxaspiro(4,5)deca-6,9-diene-2,8-dione | C₁₇H₂₄O₃ | 48189 | 94470 |
| 15.033, 15.032 | 188.1192, 219.1732 | Methanone, (1-hydroxycyclohexyl)phenyl- | C₁₃H₁₆O₂ | 219837 | 287750 |
| 9.877 | 269.0488 | 7-Chloro-1,3,4,10-tetrahydro-10-hydroxy-1-[[2-[1-pyrrolidinyl]ethyl]imino]-3-[3-(trifluoromethyl)phenyl]-9(2H)-acridinone | C₂₆H₂₅ClF₃N₃O₂ | ND |
977127 |
| Miscellaneous compounds | |||||
| 19.981 | 292.2392 | 1,2-Benzenediol, O-(2-furoyl)-O'-(pentafluoropropionyl)- | C₁₄H₇F₅O₅ | ND | 160588 |
| 20.243 | 225.0656 | 1,8,11-Heptadecatriene, (Z,Z)- | C₁₇H₃₀ | ND | 273401 |
| 20.422 | 219.1343 | 1-Acetoxynonadecane | C₂₁H₄₂O₂ | ND | 75610 |
| 17.249 | 131.1923 | 1H-1,3-Benzimidazole-1-ethanol, a-(4-morpholinylmethyl)- | C₁₄H₁₉N₃O₂ | ND | 30635 |
| 24.268 | 131.0521 | 1H-Indole, 4-methyl- | C₉H₉N | ND | 50238 |
| 13.318, 11.381 | 69.1009, 69.0252 | 2-Propynenitrile, 3-fluoro- | C₃FN | 56110 | 10723 |
| 20.441 | 322.2496 | 3,4-Dimethoxybenzoic anhydride | C₁₈H₁₈O₇ | ND | 68270 |
| 11.937 | 503.1066 | 3-Isopropoxy-1,1,1,7,7,7-hexamethyl-3,5,5-tris(trimethylsiloxy)tetrasiloxane | C₁₈H₅₂O₇Si₇ | ND | 284860 |
| 13.434, 13.433 | 157.0884, 157.0882 | 3-Methyl-4-phenyl-1H-pyrrole | C₁₁H₁₁N | 62006 | 50364 |
| 20.423 | 265.1814 | Heneicosyl acetate | C₂₃H₄₆O₂ | 98265 | ND |
| 6.115 | 144.0419 | Acetic acid, trifluoro-, ethyl ester | C₄H₅F₃O₂ | ND | 43042 |
| 23.999 | 269.0457 | Anthranilic acid, 2TMS derivative | C₁₃H₂₃NO₂Si₂ | ND | 9488 |
| 6.517 | 357.0670 | Cyclopentasiloxane, decamethyl- | C₁₀H₃₀O₅Si₅ | ND | 126744 |
| 19.172 | 219.1294 | Dimethylmalonic acid, di(2-formylphenyl) ester | C₁₉H₁₆O₆ | ND | 3508 |
| 22.124 | 504.1076 | Heptasiloxane, hexadecamethyl- | C₁₆H₄₈O₆Si₇ | ND | 176174 |
| 21.455 | 170.1539 | Octanamide, N,N-dimethyl- | C₁₀H₂₁NO | ND | 319657 |
| 14.843 | 210.0891 | Methyl 3-(4-hydroxy-3-methoxyphenyl)propanoate | C₁₁H₁₄O₄ | 29002 | ND |
| 5.246 | 141.0699 | Methyl 3-O-benzyl-alpha-d-glucofuranoside 5,6-carbonate | C₁₅H₁₈O₇ | 156833 | ND |
| 19.564, 19.562 | 503.1055, 505.1041 | Octasiloxane, 1,1,3,3,5,5,7,7,9,9,11,11,13,13,15,15-hexadecamethyl- | C₁₆H₅₀O₇Si₈ | 118565 | 166258 |
| 13.576, 18.274 | 219.1379, 219.0369 | Phosphine, tris(trifluoromethyl)- | C₃F₉P | 4708 | 6508 |
| 6.721, 6.719 | 139.0991, 139.0991 | Quinoline, decahydro- | C₉H₁₇N | 200840 | 170716 |
| 13.535, 18.732 | 131.1894, 131.0855 | Tris(trifluoromethyl) bromomethane | C₄BrF₉ | 6445 | 5364 |
| O-glycosyl | |||||
| 14.108, 14.093 | 217.1589, 137.0398 | Ethyl a-d-glucopyranoside | C₈H₁₆O₆ | 352422 | 146265 |
| Phenols/Alkylphenols | |||||
| 12.252, 12.250 | 206.1660, 206.1658 | 2,4-Di-tert-butylphenol | C₁₄H₂₂O | 537673 | 454311 |
| 22.354, 22.352 | 340.2395 | Phenol, 2,2′-methylenebis[6-(1,1-dimethylethyl)-4-methyl- | C₂₃H₃₂O₂ | 1244321 | 1333882 |
| Phenylpropanes | |||||
| 27.948 | 278.0431 | 4-tert-Octylphenol, TMS derivative | C₁₇H₃₀OSi | 1089432 | ND |
| Phytosterols/Sterols | |||||
| 29.015, 29.010 | 412.3703, 412.3677 | Stigmasta-5,24(28)-dien-3-ol, (3ß,24Z)- | C₂₉H₄₈O | 274827 | 248085 |
| 28.506, 28.504 | 412.3700, 412.3699 | Stigmasterol | C₂₉H₄₈O | 452029 | 599436 |
| Pyrazine/Pyridines | |||||
| 4.866 | 123.0679 | 4(H)-Pyridine, N-acetyl- | C₇H₉NO | 593145 | ND |
| 19.154 | 116.0705 | 1,4-Di(methyl-d3)benzene-d4 | C₈D₁₀ | ND | 72152 |
| Sesquiterpenoids | |||||
| 12.023 | 204.1864 | (1R,5R)-2-Methyl-5-((R)-6-methylhept-5-en-2-yl)bicyclo[3.1.0]hex-2-ene | C₁₅H₂₄ | ND | 52683 |
| 10.838 | 199.9870 | Bicyclo[7.2.0]undec-4-ene, 4,11,11-trimethyl-8-methylene-,[1R-(1R*,4Z,9S*)]- | C₁₅H₂₄ | ND | 28580 |
| Silane-related compounds/Cyclics | |||||
| 21.020 | 432.0861 | 1,1,1,5,7,7,7-Heptamethyl-3,3-bis(trimethylsiloxy)tetrasiloxane | C₁₃H₄₀O₅Si₆ | ND | 184425 |
| 18.940, 14.547 | 504.1078, 415.0368 | Cyclooctasiloxane, hexadecamethyl- | C₁₆H₄₈O₈Si₈ | 132164 | 214475 |
| 28.287 | 221.0456 | Cyclotrisiloxane, hexamethyl- | C₆H₁₈O₃Si₃ | 3083849 | ND |
| 8.916, 8.915 | 432.0872, 432.0848 | Cyclohexasiloxane, dodecamethyl- | C₁₂H₃₆O₆Si₆ | 315246 | 401864 |
| Trialkylheterosilanes | |||||
| 11.938 | 503.1089 | 3-Isopropoxy-1,1,1,7,7,7-hexamethyl-3,5,5-tris(trimethylsiloxy)tetrasiloxane | C₁₈H₅₂O₇Si₇ | 198812 | ND |
| Vitamins | |||||
| 26.254, 26.253 | 402.3488, 402.3486 | d-Tocopherol | C₂₇H₄₆O₂ | 1045910 | 686038 |
ND: Not detected; m/z: mass-to-charge ratio.
W1: Walnut sample extracted with acetonitrile/methanol/water (40:20:20 v/v/v); W2: Walnut sample extracted with methanol/water (80:20 v/v).