Table 2.
GC-IMS integration parameters of VOCs in Crassostrea gigas depurated at different salinities.
| Nos. | Compound | CAS# | Formula | MW | RI | Rt (s) | Dt [RIP relative] |
|---|---|---|---|---|---|---|---|
| Alcohols | |||||||
| 1 | 2-Propanol-D | C67630 | C3H8O | 60.1 | 881.5 | 285.166 | 1.1703 |
| 2 | 1-Propanol-M | C71238 | C3H8O | 60.1 | 1070.1 | 598.320 | 1.1077 |
| 3 | 3-Octanol | C589980 | C8H18O | 130.2 | 994.8 | 451.191 | 1.4068 |
| 4 | 2-Propanol-M | C67630 | C3H8O | 60.1 | 928.7 | 343.254 | 1.1785 |
| 5 | 2-methylbutanol | C137326 | C5H12O | 88.1 | 1210.7 | 1039.257 | 1.2243 |
| 6 | 1-propanol-D | C71238 | C3H8O | 60.1 | 1025.9 | 514.278 | 1.2525 |
| 7 | 3-Methyl-3-buten-1-ol | C763326 | C5H10O | 86.1 | 720.6 | 149.733 | 1.5091 |
| 8 | 2-methylpropanol | C78831 | C4H10O | 74.1 | 637.4 | 110.393 | 1.1774 |
| 9 | 2-methylbutanol-M | C137326 | C5H12O | 88.1 | 734.0 | 157.579 | 1.2279 |
| 10 | Isopropanol | C67630 | C3H8O | 60.1 | 911.1 | 320.216 | 1.1816 |
| 11 | 1-Propanol | C71238 | C3H8O | 60.1 | 1051.6 | 556.338 | 1.1031 |
| 12 | 2-Methylbutanol-D | C137326 | C5H12O | 88.1 | 1182.9 | 931.921 | 1.2313 |
| 13 | 2-methyl-1-propanol | C78831 | C4H10O | 74.1 | 1085.2 | 634.771 | 1.1641 |
| 14 | isobutyl alcohol | C78831 | C4H10O | 74.1 | 1048.1 | 548.756 | 1.1769 |
| Furans | |||||||
| 15 | 2–5-Dimethylfuran-M | C625865 | C6H8O | 96.1 | 946.4 | 368.049 | 1.3267 |
| 16 | 2-Acetylfuran | C1192627 | C6H6O2 | 110.1 | 1069.1 | 595.571 | 1.4460 |
| 17 | 2-ethylfuran | C3208160 | C6H8O | 96.1 | 963.3 | 393.264 | 1.3067 |
| 18 | 2–5-Dimethylfuran-D | C625865 | C6H8O | 96.1 | 708.2 | 142.954 | 1.3572 |
| N-containing compounds | |||||||
| 19 | hexanenitrile-D | C628739 | C6H11N | 97.2 | 885.3 | 289.483 | 1.5841 |
| 20 | 3-Butenenitrile-M | C109751 | C4H5N | 67.1 | 630.6 | 107.760 | 1.1301 |
| 21 | 1–2-Dimethoxyethane-M | C110714 | C4H10O2 | 90.1 | 666.9 | 139.785 | 1.1124 |
| 22 | hexanenitrile-M | C628739 | C6H11N | 97.2 | 889.5 | 291.511 | 1.2628 |
| 23 | ethylpyrazine | C13925003 | C6H8N2 | 108.1 | 928.3 | 341.983 | 1.5187 |
| 24 | Triethylamine | C121448 | C6H15N | 101.2 | 721.2 | 150.023 | 1.4631 |
| 25 | 2-Acetylpyrrole | C1072839 | C6H7NO | 109.1 | 1074.6 | 632.455 | 1.0971 |
| 26 | N-nitroso dimethylamine | C62759 | C2H6N2O | 74.1 | 755.6 | 171.130 | 1.2553 |
| 27 | Methylpyrazine | C109080 | C5H6N2 | 94.1 | 1238.2 | 1270.352 | 1.1002 |
| Sulfur compounds | |||||||
| 28 | Methanethiol-M | C74931 | CH4S | 48.1 | 711.2 | 158.379 | 1.036 |
| 29 | Methanethiol-D | C74931 | CH4S | 48.1 | 646.3 | 132.453 | 1.0423 |
| 30 | dipropyl disulfide | C629196 | C6H14S2 | 150.3 | 1098.5 | 668.974 | 1.4757 |
| Aldehydes | |||||||
| 31 | trans-2-pentenal | C1576870 | C5H8O | 84.1 | 757.3 | 172.264 | 1.1097 |
| 32 | Butanal | C123728 | C4H8O | 72.1 | 869.9 | 272.642 | 1.2243 |
| 33 | E-2-pentenal-D | C1576870 | C5H8O | 84.1 | 1169.5 | 884.023 | 1.3579 |
| 34 | Propionaldehyde | C123386 | C3H6O | 58.1 | 800.8 | 211.550 | 1.1727 |
| 35 | Propionaldehyde-D | C123386 | C3H6O | 58.1 | 799.4 | 210.489 | 1.3923 |
| 36 | E-E-2–4-octadienal | C30361285 | C8H12O | 124.2 | 1108.4 | 695.503 | 1.2634 |
| 37 | 2-Methylbutanal | C96173 | C5H10O | 86.1 | 930.9 | 346.329 | 1.4024 |
| 38 | Propanal | C123386 | C3H6O | 58.1 | 746.6 | 176.569 | 1.0342 |
| hydrocarbon | |||||||
| 39 | Cyclohexane | C110827 | C6H12 | 84.2 | 724.9 | 165.003 | 1.0782 |
| 40 | alpha-Pinene-M | C80568 | C10H16 | 136.2 | 1012.8 | 477.645 | 1.2213 |
| 41 | alpha-Pinene-D | C80568 | C10H16 | 136.2 | 1006.5 | 473.778 | 1.2848 |
| Ketones | |||||||
| 42 | 2-Butanone | C78933 | C4H8O | 72.1 | 932.7 | 348.666 | 1.0613 |
| 43 | 2–3-Pentanedione-D | C600146 | C5H8O2 | 100.1 | 1068.7 | 594.953 | 1.2267 |
| 44 | butanone-M | C78933 | C4H8O | 72.1 | 962.4 | 391.959 | 1.2547 |
| 45 | 3-Pentanone | C96220 | C5H10O | 86.1 | 696.2 | 151.583 | 1.1124 |
| 46 | 2–3-pentanedione | C600146 | C5H8O2 | 100.1 | 1053.5 | 560.434 | 1.2206 |
| 47 | Methyl isobutyl ketone | C108101 | C6H12O | 100.2 | 733.8 | 157.462 | 1.1837 |
| 48 | diacetyl | C431038 | C4H6O2 | 86.1 | 971.9 | 406.736 | 1.1728 |
| 49 | acetone | C67641 | C3H6O | 58.1 | 816.2 | 223.232 | 1.1101 |
| 50 | butanone-D | C78933 | C4H8O | 72.1 | 917.8 | 328.961 | 1.2477 |
| Ester | |||||||
| 51 | ethyl heptanoate | C106309 | C9H18O2 | 158.2 | 1095.3 | 660.458 | 1.4089 |
| 52 | Butanoic acid, methyl ester | C623427 | C5H10O2 | 102.1 | 715.8 | 160.535 | 1.1402 |
| 53 | Ethyl acetate-M | C141786 | C4H8O2 | 88.1 | 911.5 | 320.814 | 1.0909 |
| 54 | Butyl butanoate | C109217 | C8H16O2 | 144.2 | 994.3 | 450.088 | 1.8184 |
| 55 | Ethyl Acetate-D | C141786 | C4H8O2 | 88.1 | 895.3 | 301.033 | 1.3355 |
| 56 | Methyl butanoate | C623427 | C5H10O2 | 102.1 | 952.1 | 376.315 | 1.1465 |
| 57 | Benzyl acetate | C140114 | C9H10O2 | 150.2 | 1163.1 | 861.757 | 1.3271 |
| 58 | propyl bytanoate | C105668 | C7H14O2 | 130.2 | 896.2 | 299.336 | 1.6915 |
| 59 | ethyl 2-methylpropanoate | C97621 | C6H12O2 | 116.2 | 763.4 | 176.347 | 1.1995 |
| 60 | methyl 3-methylbutanoate | C556241 | C6H12O2 | 116.2 | 1030.6 | 524.532 | 1.5432 |
| other | |||||||
| 61 | 1–4-Dioxane-D | C123911 | C4H8O2 | 88.1 | 1069.6 | 597.132 | 1.3242 |
| 62 | 1–4-dioxane-M | C123911 | C4H8O2 | 88.1 | 1093.6 | 685.777 | 1.1187 |
| 63 | 1–2-Dimethoxyethane-D | C110714 | C4H10O2 | 90.1 | 669.3 | 123.799 | 1.3071 |
| 64 | Phenol-2–4-dichloro | C120832 | C6H4Cl2O | 163 | 1162.9 | 861.337 | 1.1968 |
| 65 | 3-Methylpentanoic acid | C105431 | C6H12O2 | 116.2 | 961.2 | 391.934 | 1.6002 |
MW, molecular mass; RI, retention index; Rt, retention time; Dt, drift time; D, means dimer; M, means monomer.