Table 1.
Relative concentration (μg/L) and relative standard deviation (in brackets) of volatile organic metabolites identified in grape pomace.
| Peak nº | RT (min) | KIcala | KIlitb | Chemical families | Identificationc | Tinta Negra | Complexa | Malvasia Roxa | Boal | Malvasia | Sercial | Terrantez | Verdelho |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Carbonyl compounds | |||||||||||||
| 1 | 10.0 | 679 | 690 | Acetaldehyde | NIST (89%) | 0.84 (16) | 0.04 (9) | 0.03 (16) | 0.17 (12) | 0.64 (10) | 0.03 (7) | 0.20 (7) | 0.07 (12) |
| 4 | 15.0 | 902 | 906 | 2-Methylbutanal | S | – | 0.02 (14) | – | – | 0.16 (15) | – | 0.09 (7) | – |
| 5 | 15.1 | 910 | 917 | 3-Methylbutanal | NIST (94%) | – | 0.03 (5) | – | 0.04 (10) | 0.25 (4) | – | 0.07 (20) | 0.07 (9) |
| 8 | 18.0 | 972 | 979 | Pentanal | NIST (87%) | 0.19 (14) | 0.03 (16) | 0.05 (5) | 0.09 (13) | 0.19 (8) | 0.03 (19) | 0.03 (6) | 0.06 (13) |
| 11 | 23.8 | 1044 | 1048 | Hexanal | S | 2.61 (15) | 2.00 (2) | 0.64 (18) | 6.26 (2) | 6.16 (14) | 0.70 (17) | 1.09 (2) | 3.64 (14) |
| 16 | 33.3 | 1210 | 1205 | (E)-2-Hexenal | S | 0.19 (8) | 3.00 (10) | 3.34 (19) | 8.60 (7) | 8.53 (10) | 2.89 (7) | – | 8.42 (11) |
| 21 | 40.0 | 1322 | 1322 | 6-Methyl-5-hepten-2-one | NIST (86%) | 0.09 (8) | 0.04 (11) | 0.03 (14) | 0.07 (15) | 0.14 (12) | 0.03 (3) | 0.08 (20) | 0.07 (4) |
| 27 | 44.8 | 1410 | 1405 | (E,E)-2,4-Hexadienal | S | 0.03 (19) | 0.10 (14) | – | 0.08 (4) | 0.21 (6) | 0.05 (4) | – | – |
| 36 | 50.4 | 1479 | 1486 | Benzaldehyde | S | 0.26 (9) | 0.14 (8) | 0.07 (11) | 0.70 (16) | 0.19 (8) | 0.12 (17) | 0.25 (5) | 0.14 (3) |
| 41 | 54.2 | 1669 | 1656 | Benzeneacetaldehyde | S | – | 0.11 (4) | 0.06 (9) | 0.15 (14) | 0.32 (12) | 0.11 (4) | 0.05 (4) | – |
| Esters | |||||||||||||
| 2 | 12.3 | 810 | 813 | Methyl acetate | S | 0.11 (18) | 0.10 (11) | 0.05 (11) | 0.20 (8) | 0.17 (11) | 0.13 (19) | 0.19 (21) | 0.27 (13) |
| 3 | 14.0 | 871 | 874 | Ethyl acetate | NIST (94%) | 21.1 (1) | 0.35 (15) | 0.23 (8) | 1.54 (1) | 3.29 (12) | 1.29 (11) | 47.3 (12) | 2.38 (7) |
| 6 | 16.9 | 952 | 955 | Ethyl propanoate | S | 0.14 (10) | 0.02 (10) | 0.02 (12) | 0.04 (14) | – | 0.02 (12) | 0.08 (15) | 0.03 (9) |
| 7 | 17.6 | 965 | 970 | Propyl acetate | NIST (95%) | 0.06 (16) | – | – | – | – | – | 0.18 (11) | – |
| 9 | 19.5 | 994 | 993 | Isobutyl acetate | NIST (97%) | 0.22 (17) | 0.02 (9) | – | 0.03 (13) | – | 0.03 (9) | 0.14 (5) | – |
| 12 | 26.1 | 1098 | 1102 | Isoamyl acetate | S | 1.75 (8) | 0.02 (5) | 0.02 (1) | 0.14 (14) | 0.14 (14) | 0.02 (6) | 6.32 (15) | 0.07 (7) |
| 13 | 30.6 | 1163 | 1154 | Methyl hexanoate | S | 0.04 (7) | 0.02 (12) | – | 0.16 (3) | – | 0.02 (9) | – | – |
| 17 | 33.8 | 1217 | 1212 | Ethyl hexanoate | S | 0.85 (15) | 0.39 (15) | 0.14 (5) | 0.96 (2) | – | 0.10 (9) | 0.62 (18) | 0.10 (2) |
| 18 | 36.3 | 1268 | 1251 | Hexyl acetate | S | 1.74 (19) | 0.22 (6) | 0.06 (10) | 1.24 (10) | 1.84 (17) | 0.94 (8) | 4.59 (14) | 2.11 (16) |
| 20 | 39.0 | 1315 | 1321 | 3-Hexen-1-ol acetate | NIST (98%) | 0.38 (7) | – | – | 0.02 (6) | 0.36 (1) | 0.05 (11) | 0.11 (4) | 0.08 (16) |
| 28 | 45.7 | 1439 | 1433 | Ethyl octanoate | S | 1.47 (21) | 0.04 (9) | 0.04 (5) | – | 0.23 (12) | 0.02 (5) | 0.10 (13) | 0.13 (12) |
| 39 | 53.2 | 1615 | 1609 | Ethyl decanoate | S | 0.29 (9) | – | 0.02 (20) | 0.06 (19) | 0.14 (6) | – | – | 0.04 (2) |
| 42 | 54.8 | 1672 | 1662 | Ethyl benzoate | S | 0.08 (4) | – | – | 0.06 (11) | – | – | – | – |
| 49 | 58.5 | 1832 | 1823 | 2-Phenylethyl acetate | S | 0.91 (13) | – | 0.06 (17) | 0.09 (16) | – | – | 0.47 (5) | – |
| Alcohols | |||||||||||||
| 14 | 31.5 | 1197 | 1196 | 3-Methyl butan-2-ol | NIST (94%) | 8.18 (2) | 0.05 (17) | 0.02 (2) | 0.16 (2) | 0.86 (16) | 0.04 (18) | 6.97 (16) | 0.14 (19) |
| 19 | 38.5 | 1279 | 1280 | Heptan-2-ol | NIST (89%) | 0.02 (13 | 0.02 (17) | 0.03 (13) | – | – | 0.02 (10) | – | 0.08 (14) |
| 22 | 40.6 | 1334 | 1324 | Hexan-1-ol | S | 15.8 (11) | 4.29 (7) | 1.33 (17) | 17.1 (12) | 25.5 (6) | 3.49 (11) | 9.32 (2) | 6.60 (7) |
| 23 | 41.4 | 1346 | 1349 | (E)-3-Hexen-1-ol | S | 0.58 (11) | 0.03 (14) | 0.02 (15) | 0.18 (7) | 0.21 (8) | 0.04 (5) | 0.03 (4) | 0.11 (7) |
| 24 | 42.8 | 1375 | 1377 | (Z)-3-Hexen-1-ol | S | 0.02 (11) | 0.12 (17) | 0.11 (4) | 0.25 (10) | 2.16 (16) | 0.17 (13) | 0.14 (11) | 0.11 (3) |
| 25 | 44.0 | 1390 | 1388 | (E)-2-Hexen-1-ol | S | 0.98 (11) | 0.21 (6) | 0.45 (15) | 2.16 (2) | 2.98 (13) | 0.27 (7) | 0.12 (19) | 0.37 (7) |
| 26 | 44.7 | 1408 | 1410 | (Z)-2-Hexen-1-ol | S | – | – | 0.07 (12) | 0.07 (15) | 0.23 (6) | 0.04 (10) | – | 0.13 (15) |
| 29 | 46.2 | 1444 | 1437 | 1-Octen-3-ol | S | 5.13 (17) | 0.03 (10) | 0.02 (20) | 0.16 (17) | 0.55 (11) | 0.02 (13) | 0.02 (2) | 0.05 (17) |
| 30 | 46.4 | 1450 | 1456 | Heptan-1-ol | S | 0.21 (11) | 0.09 (8) | – | 0.07 (6) | 0.07 (11) | – | 0.07 (4) | 0.07 (9) |
| 32 | 47.7 | 1483 | 1484 | 2-Ethyl hexan-1-ol | S | – | 0.05 (9) | 0.06 (3) | 0.07 (10) | – | 0.05 (4) | – | 0.12 (19) |
| 37 | 50.6 | 1502 | 1517 | Octan-1-ol | S | 0.13 (11) | 0.10 (10) | 0.03 (6) | 0.11 (12) | 0.20 (5) | 0.02 (6) | 0.08 (16) | – |
| 44 | 55.3 | 1692 | 1705 | Undecanol | NIST (87%) | 0.18 (13) | – | – | 0.12 (1) | – | – | – | 0.13 (9) |
| 51 | 59.7 | 1915 | 1902 | Benzyl alcohol | S | 0.28 (11) | 0.35 (14) | 0.09 (19) | 0.61 (1) | 0.30 (13) | 0.08 (2) | 0.25 (17) | 0.15 (9) |
| 52 | 60.6 | 1966 | 1965 | 2-Phenyl ethanol | S | 2.80 (11) | 0.12 (10) | 0.11 (9) | 0.25 (7) | 0.39 (11) | 0.14 (2) | 1.78 (12) | 0.36 (7) |
| Terpenoids | |||||||||||||
| 15 | 31.7 | 1199 | 1197 | Limonene | S | 0.21 (15) | – | – | 0.09 (7) | – | 0.01 (13) | – | – |
| 33 | 48.5 | 1499 | 1491 | Ylangene | NIST (85%) | 0.14 (11) | 0.65 (16) | 0.04 (4) | 0.35 (1) | 0.41 (6) | 0.02 (7) | – | – |
| 34 | 49.5 | 1540 | 1544 | β-Bourbonene | NIST (88%) | 0.04 (12) | 0.04 (8) | 0.05 (14) | 0.11 (5) | – | – | 0.03 (11) | – |
| 35 | 50.2 | 1476 | 1490 | (E)-Limonene oxide | NIST (87%) | 0.17 (6) | 0.11 (10) | 0.07 (8) | – | 0.17 (17) | – | 0.11 (14) | 0.14 (9) |
| 38 | 52.6 | 1602 | 1611 | Caryophyllene | S | 0.11 (8) | – | 0.04 (11) | 0.06 (16) | 0.12 (14) | – | – | 0.04 (9) |
| 40 | 53.6 | 1629 | 1631 | Menthol | S | 3.64 (6) | 0.36 (10) | 0.30 (4) | 0.72 (6) | 2.18 (12) | 0.14 (17) | 1.84 (12) | – |
| 43 | 54.9 | 1673 | 1663 | α-Caryophyllene | NIST (86%) | 0.09 (9) | – | – | 0.06 (8) | 0.12 (7) | – | – | – |
| 45 | 55.7 | 1697 | 1688 | Epizonarene | NIST (88%) | 0.03 (12) | 0.07 (11) | – | 0.05 (8) | 0.08 (7) | – | – | – |
| 46 | 55.8 | 1699 | – | Isoledene | NIST (85%) | 0.04 (9) | 0.06 (5) | – | 0.12 (13) | 0.65 (15) | – | – | – |
| 47 | 56.6 | 1745 | 1740 | Carvone | S | 0.12 (16) | 0.09 (3) | – | – | 0.16 (16) | – | – | 0.09 (15) |
| 48 | 57.0 | 1802 | 1815 | α-Cadinene | NIST (87%) | – | – | – | 0.10 (6) | 0.13 (15) | – | – | – |
| Acids | |||||||||||||
| 31 | 47.0 | 1466 | 1463 | Acetic acid | S | 3.87 (17) | 0.02 (7) | 0.04 (5) | 0.18 (12) | 2.24 (15) | – | 2.57 (6) | 0.16 (7) |
| 50 | 58.7 | 1836 | 1824 | Hexanoic acid | S | 0.51 (19) | 0.19 (14) | 0.32 (6) | 0.53 (4) | 1.39 (3) | 0.17 (4) | 0.56 (5) | – |
| Benzene derivates | |||||||||||||
| 10 | 21.5 | 1032 | 1034 | Toluene | S | 0.10 (3) | 0.04 (13) | 0.05 (4) | 0.07 (12) | – | 0.03 (14) | 0.33 (14) | – |
a
Kovats index relative n-alkanes (C8 to C20) on a BP-20 capillary column.
b
Kovats index relative reported in literature for equivalent capillary column [15].
c
Identification confirmed by comparing mass spectra and retention time with those of authentic standard (S), and by NIST library (matching probability %). -: not detected.