Table 2 The qualitative and quantitative information of target volatile compounds.
From: A high-resolution Orbitrap Mass spectral library for trace volatile compounds in fruit wines
Compounds | Precursor ions | Quantifier ions | Qualifier ions | ||||||
---|---|---|---|---|---|---|---|---|---|
Exact mass (m/z) | Molecular formula | Error mass (ppma) | Exact mass (m/z) | Molecular formula | Error mass (ppm) | Exact mass (m/z) | Molecular formula | Error mass (ppm) | |
Ester | |||||||||
Ethyl butanoate | 43.05422 | C3H7 | −0.99526 | 88.05202 | C4H8O2 | 0.7668 | |||
Ethyl 2-methylbutanoate | 74.03639 | C3H6O2 | 0.2198 | 102.0677 | C5H10O2 | 0.41588 | |||
Ethyl isovalerate | 57.06997 | C4H9 | 0.34743 | 61.0285 | C2H5O2 | 0.15943 | |||
Isoamyl acetate | 43.01782 | C2H3O | −1.06298 | 55.05433 | C4H9 | 0.6148 | |||
Methyl caproate | 43.01782 | C2H3O | −0.70828 | 74.03639 | C3H6O2 | 0.52895 | |||
Ethyl hexanoate | 43.05422 | C3H7 | −0.99526 | 73.02851 | C3H5O2 | 0.70783 | |||
Ethyl heptanoate | 73.02854 | C3H5O2 | 0.49889 | 88.05192 | C4H8O2 | 0.42009 | |||
Ethyl lactate | 45.03354 | C2H5O | 1.30819 | 56.0621 | C4H8 | 0.9174 | |||
Heptyl acetate | 43.01778 | C2H3O | −0.17621 | 70.07773 | C5H10 | 0.8118 | |||
Methyl octanoate | 43.01782 | C2H3O | −0.70828 | 74.03639 | C3H6O2 | 0.73505 | |||
Ethyl caprylate | 73.02845 | C3H5O2 | −0.44136 | 101.05977 | C5H9O2 | −0.43741 | |||
Ethyl 3-hydroxybutyrate | 43.01778 | C2H3O | −0.6196 | 71.01285 | C3H3O2 | 1.29569 | |||
Ethyl nonanoate | 73.02845 | C3H5O2 | −0.54583 | 101.05977 | C5H9O2 | −0.51291 | |||
Ethyl 2-hydroxy-4-methylpentanoate | 69.06999 | C5H9 | 0.12138 | 45.03355 | C2H5O | 1.22348 | |||
Ethyl caprate | 73.02853 | C3H5O2 | 0.39441 | 61.0285 | C2H5O2 | 0.28445 | |||
Ethyl succinate | 101.02348 | C4H5O3 | 0.02484 | 73.02853 | C3H5O2 | 0.60336 | |||
Methyl salicylate | 152.04683 | C8H8O3 | 0.22088 | 120.02077 | C7H4O2 | 0.28082 | 92.02578 | C6H4O | 0.15454 |
Ethyl benzeneacetate | 164.08322 | C10H12O2 | 0.24546 | 91.05439 | C7H7 | −0.13544 | 136.05219 | C8H8O2 | 0.66442 |
Ethyl salicylate | 166.06245 | C9H10O3 | 0.05133 | 120.02077 | C7H4O2 | 0.40795 | 92.02578 | C6H4O | 0.15454 |
Ethyl hydrocinnamate | 178.09898 | C11H14O2 | 0.85652 | 104.06216 | C8H8 | 0.34761 | 105.06997 | C8H9 | 0.15241 |
Ethyl cinnamate | 176.08331 | C11H12O2 | 0.96579 | 131.04938 | C9H7O | 0.98604 | 103.05436 | C8H7 | 0.62066 |
Monoethyl succinate | 101.02348 | C4H5O3 | 0.10036 | 73.02853 | C3H5O2 | 0.60336 | |||
Carbonyl compounds | |||||||||
(E)-2-Hexenal | 83.04919 | C5H7O | 0.17795 | 69.03339 | C6H9O | 0.46658 | |||
(E)-2-Heptenal | 83.04919 | C5H7O | 0.54542 | 41.03839 | C3H5 | −3.22212 | |||
(E)-2-Octenal | 83.04919 | C5H7O | 0.17795 | 41.03839 | C3H5 | −4.80235 | |||
(E,E)-2,4-Heptadienal | 81.03347 | C5H5O | −0.26157 | 109.0647 | C7H9O | 0.11559 | |||
(E,Z)-2,6-Nonadienal | 41.03839 | C3H5 | −4.33758 | 70.04136 | C4H6O | −0.48152 | |||
Benzeneacetaldehyde | 120.05711 | C8H8O | 1.14129 | 91.05439 | C7H7 | 0.61866 | 92.06208 | C7H8 | 0.31004 |
High alcohols | |||||||||
Isobutanol | 41.0384 | C3H5 | −4.52349 | 45.0336 | C2H5O | 2.32468 | |||
Isoamylol | 57.0699 | C4H9 | 0.41428 | 70.07784 | C5H10 | 0.37632 | |||
1-Pentanol | 57.06991 | C4H9 | 0.54796 | 70.07784 | C5H10 | 0.59406 | |||
2-Heptanol | 45.03354 | C2H5O | 0.88465 | 83.08566 | C6H11 | 0.5339 | |||
3-Octenol | 57.03355 | C3H5O | 0.49786 | 85.06478 | C5H9O | 0.50696 | |||
1-Heptanol | 43.05422 | C2H3O | −1.06298 | 70.07338 | C5H10 | 0.48519 | |||
2-Nonanol | 105.03364 | C7H5O | 0.74249 | 122.03642 | C7H6O2 | 0.75852 | |||
1-Octanol | 69.06999 | C5H9 | 0.23184 | 55.05433 | C4H7 | 0.3996 | |||
2-Phenylethanol | 122.07275 | C8H10O | 1.06311 | 91.05439 | C7H7 | 0.95382 | 92.06208 | C7H8 | −0.51868 |
2-Phenoxyethanol | 108.05687 | C7H8O | −0.89706 | 94.04132 | C6H6O | 0.04701 | |||
Lactone | |||||||||
γ-Undecalactone | 85.02853 | C4H5O2 | 0.69766 | 95.0493 | C6H7O | 0.95817 | |||
δ-Octalactone | 99.04407 | C5H7O2 | −0.11627 | 71.04915 | C4H7O | 0.74492 | |||
γ-Octalactone | 85.02851 | C4H5O2 | −0.10989 | 57.03359 | C3H5O | 0.49786 | |||
Pantolactone | 71.04915 | C4H7O | 0.10063 | 43.05414 | C3H7 | −2.23569 | |||
γ-Decalactone | 85.02853 | C4H5O2 | 0.1593 | 95.0493 | C6H7O | 0.47656 | |||
Sotolon | 128.04693 | C6H8O3 | 0.18604 | 83.04919 | C5H7O | 0.08357 | 55.05427 | C4H7 | 0.81287 |
γ-Nonalactone | 85.02851 | C4H5O2 | −0.02016 | 57.03359 | C3H5O | 0.36409 | |||
Acid | |||||||||
Butanoic acid | 60.02063 | C2H4O2 | 0.56154 | 73.02845 | C3H5O2 | 0.39441 | |||
Hexanoic acid | 73.02853 | C3H5O2 | 0.18547 | 60.02069 | C2H4O2 | 0.39361 | |||
Ethylhexanoic acid | 73.02853 | C3H5O2 | 0.18547 | 87.04422 | C4H7O2 | 0.48125 | |||
Octanoic acid | 73.02853 | C3H5O2 | 0.18547 | 101.05988 | C5H9O2 | 0.6195 | |||
Decanoic acid | 73.02844 | C3H5O2 | 0.49889 | 101.05976 | C5H9O2 | 0.54401 | |||
Benzoic acid | 122.03632 | C7H6O2 | 0.75852 | 105.03364 | C7H5O | 0.66985 | 122.03642 | C7H6O2 | 0.75852 |
Pyrazine | |||||||||
3-Isopropyl-2-methoxypyrazine | 152.09455 | C8H12ON2 | 0.50811 | 137.071 | C7H9ON2 | 0.50114 | 124.06324 | C6H8ON2 | 0.86187 |
2-sec-Butyl-3-Methoxypyrazine | 166.10973 | C9H14ON2 | −1.99624 | 138.07886 | C7H10ON2 | 0.56568 | 124.06321 | C6H8ON2 | 0.75882 |
5-Ethyl-2,3-dimethylpyrazine | 136.0996 | C8H12N2 | 0.64728 | 135.0918 | C8H11N2 | 0.714 | 121.07612 | C7H9N2 | −0.02603 |
2-Isobutyl-3-methoxypyrazine | 166.11008 | C9H14ON2 | 0.08705 | 124.0632 | C6H8ON2 | 0.58057 | 95.06044 | C5H7N2 | −0.08289 |
Acetylpyrazine | 122.04759 | C6H6ON2 | 0.53454 | 94.0526 | C5H6N2 | 0.35341 | 80.03695 | C4H4N2 | 0.43185 |
Furan | |||||||||
Furfural | 96.02053 | C5H4O2 | −0.84083 | 95.01279 | C5H3O2 | 0.16541 | 39.02277 | C3H3 | −3.43066 |
Acetylfuran | 110.03637 | C6H6O2 | 0.42523 | 95.01281 | C5H3O2 | 0.64721 | 43.01782 | C2H3O | −0.41717 |
5-Methylfurfural | 110.03625 | C6H6O2 | −0.47613 | 109.02855 | C6H5O2 | 0.68404 | 53.03864 | C4H5 | 1.24689 |
Ethyl 2-furoate | 140.04697 | C7H8O3 | 0.56667 | 95.01279 | C5H3O2 | −0.07548 | 112.01554 | C5H4O3 | −0.07007 |
Furfuryl alcohol | 98.03629 | C5H6O2 | 0.01035 | 97.02851 | C5H5O2 | 0.29686 | 81.0336 | C5H5O | 0.11503 |
5-Hydroxymethylfurfural | 126.03131 | C6H6O3 | 0.34424 | 97.02849 | C5H5O2 | 0.29686 | 69.03357 | C4H5O | 0.5771 |
Terpenes | |||||||||
D-Limonene | 136.1252 | C10H16 | 1.65914 | 93.07005 | C7H9 | 1.89353 | 121.10146 | C9H13 | 1.60836 |
Terpinolene | 136.12471 | C10H16 | 0.4261 | 121.10132 | C9H13 | 0.22236 | 93.06999 | C7H9 | 0.25403 |
β-Linalool | 93.07005 | C7H9 | 0.41798 | 69.03339 | C5H9 | 0.3423 | |||
Citronellyl acetate | 81.06996 | C6H9 | 0.00931 | 95.08559 | C7H11 | −0.17538 | |||
β-Ionone | 177.12753 | C12H17O | 0.28057 | 178.13091 | C12H17O | −2.13518 | |||
Benzene | |||||||||
o-Xylene | 106.07779 | C8H10 | −0.11101 | 91.05439 | C7H7 | 0.03214 | 103.05429 | C8H7 | 0.62066 |
Styrene | 104.0621 | C8H8 | −0.09229 | 104.0621 | C8H8 | −0.09229 | 78.04652 | C6H6 | 0.78457 |
p-Cymene | 134.10954 | C10H14 | 0.39181 | 119.0857 | C9H11 | 0.05216 | 115.0543 | C9H7 | 0.68855 |
Naphthalene | 128.06218 | C10H8 | 0.04416 | 128.06218 | C10H8 | 0.04416 | 129.06557 | C10H8 | −3.16989 |
Volatile phenol | |||||||||
4-Methylguaiacol | 138.06754 | C8H10O2 | 0.04814 | 138.06754 | C8H10O2 | 0.04814 | 123.04407 | C7H7O2 | −0.00386 |
o-Cresol | 107.04918 | C7H7O | 0.20933 | 107.04918 | C7H7O | 0.20933 | 79.05427 | C6H7 | 0.42305 |
4-Propylguaiacol | 166.09877 | C10H14O2 | −0.18399 | 137.05968 | C8H9O2 | 0.01147 | 122.03631 | C7H6O2 | 0.19587 |
4-Vinylphenol | 120.057 | C8H8O | 0.14583 | 120.057 | C8H8O | 0.14583 | 91.05425 | C7H7 | 0.19972 |
Sulfide | |||||||||
3-(Methylthio)propanol | 106.04483 | C7H6O | 3.52157 | 106.04483 | C7H6O | 3.52157 | 88.03425 | C7H4 | 3.50426 |
Internal standard | |||||||||
4-Methyl-2-pentanol | 45.03355 | C2H5O | 0.79994 |