Table 1 Information of the specific VOCs detected by GC–IMS
Chemical class | VOCs | CAS# | Formula | MW | RI | Rt [s] | Dt [a.u.] |
|---|---|---|---|---|---|---|---|
Acids | 3-Methylbutanoic acida | C503742 | C5H10O2 | 102.1 | 1750 | 586.33 | 1.22552 |
1751 | 587.626 | 1.49209 | |||||
2-Methylpropanoic acida | C79312 | C4H8O2 | 88.1 | 1618.8 | 443.216 | 1.15693 | |
1617 | 441.548 | 1.37542 | |||||
Propionic acida | C79094 | C3H6O2 | 74.1 | 1587.2 | 414.364 | 1.11757 | |
1585.5 | 412.875 | 1.27296 | |||||
Acetic acid | C64197 | C2H4O2 | 60.1 | 1484.4 | 332.819 | 1.16115 | |
Alcohols | Butan-1-ol | C71363 | C4H10O | 74.1 | 1150.6 | 162.053 | 1.38774 |
1,2-Ethanediol | C107211 | C2H6O2 | 62.1 | 1699.3 | 526.24 | 1.17742 | |
3-Methyl-1-butanol | C123513 | C5H12O | 88.1 | 1212.2 | 186.46 | 1.49955 | |
Esters | 3-Methylbutyl propanoate | C105680 | C8H16O2 | 144.2 | 1194.7 | 179.681 | 1.83371 |
Ethyl acrylate | C140885 | C5H8O2 | 100.1 | 1017.7 | 123.862 | 1.43157 | |
Acetic acid, ethyl ester | C141786 | C4H8O2 | 88.1 | 851.1 | 97.222 | 1.10488 | |
Ketones | Butan-2-one | C78933 | C4H8O | 72.1 | 921.8 | 107.351 | 1.25513 |
Butane-2,3-dione (diacetyl) | C431038 | C4H6O2 | 86.1 | 953.9 | 112.29 | 1.16815 | |
Isovalerone | C108838 | C9H18O | 142.2 | 1212 | 186.39 | 1.79551 | |
3-Hydroxy-2-butanone (acetoin) | C513860 | C4H8O2 | 88.1 | 1304.2 | 226.606 | 1.33401 | |
Pyrazines | 2,5-Dimethylpyrazinea | C123320 | C6H8N2 | 108.1 | 1339.9 | 244.561 | 1.11493 |
1331.5 | 240.202 | 1.49283 | |||||
2-Methylpyrazinea | C109080 | C5H6N2 | 94.1 | 1284.5 | 217.349 | 1.08982 | |
1282.2 | 216.283 | 1.38348 | |||||
Benzene derivatives | Benzaldehydea | C100527 | C7H6O | 106.1 | 1529.9 | 366.733 | 1.15758 |
1531.1 | 367.685 | 1.47059 | |||||
Toluene | C108883 | C7H8 | 92.1 | 1083.3 | 139.343 | 1.01594 | |
Unidentified compounds | Unidentified-1 | Unidentified | * | 0 | 1666.5 | 490.716 | 1.10197 |
Unidentified-2 | Unidentified | * | 0 | 1585.9 | 413.248 | 1.20044 | |
Unidentified-3 | Unidentified | * | 0 | 1328.8 | 238.801 | 1.39882 | |
Unidentified-4 | Unidentified | * | 0 | 1510.3 | 351.723 | 1.0557 | |
Unidentified-5 | Unidentified | * | 0 | 1233.6 | 195.132 | 1.05326 | |
Unidentified-6 | Unidentified | * | 0 | 1303.7 | 226.364 | 1.21631 | |
Unidentified-7 | Unidentified | * | 0 | 1306.5 | 227.705 | 1.37711 | |
Unidentified-8 | Unidentified | * | 0 | 1262.8 | 207.565 | 1.1872 | |
Unidentified-9 | Unidentified | * | 0 | 1224.5 | 191.396 | 1.37271 | |
Unidentified-10 | Unidentified | * | 0 | 1253.9 | 203.71 | 1.45577 | |
Unidentified-11 | Unidentified | * | 0 | 1320.8 | 234.806 | 1.03983 | |
Unidentified-12 | Unidentified | * | 0 | 1312.4 | 230.621 | 1.06936 | |
Unidentified-13 | Unidentified | * | 0 | 1289 | 219.402 | 1.0416 | |
Unidentified-14 | Unidentified | * | 0 | 1270 | 210.739 | 1.0412 | |
Unidentified-15 | Unidentified | * | 0 | 1229.9 | 193.581 | 1.27171 | |
Unidentified-16 | Unidentified | * | 0 | 1193.3 | 179.16 | 1.66092 | |
Unidentified-17 | Unidentified | * | 0 | 1180.1 | 173.703 | 1.48297 | |
Unidentified-18 | Unidentified | * | 0 | 1161.7 | 166.343 | 1.04652 | |
Unidentified-19 | Unidentified | * | 0 | 1159.4 | 165.457 | 1.18283 | |
Unidentified-20 | Unidentified | * | 0 | 1166.8 | 168.346 | 1.2179 | |
Unidentified-21 | Unidentified | * | 0 | 1146.9 | 160.645 | 1.44235 | |
Unidentified-22 | Unidentified | * | 0 | 1135.3 | 156.33 | 1.50645 | |
Unidentified-23 | Unidentified | * | 0 | 1109.1 | 146.938 | 1.46227 | |
Unidentified-24 | Unidentified | * | 0 | 1110.8 | 147.531 | 1.52464 | |
Unidentified-25 | Unidentified | * | 0 | 1125.8 | 152.855 | 1.24045 | |
Unidentified-26 | Unidentified | * | 0 | 1110 | 147.258 | 1.18923 | |
Unidentified-27 | Unidentified | * | 0 | 1042.1 | 129.396 | 1.19766 | |
Unidentified-28 | Unidentified | * | 0 | 885.9 | 102.081 | 1.19145 | |
Unidentified-29 | Unidentified | * | 0 | 833.1 | 94.795 | 1.46465 | |
Unidentified-30 | Unidentified | * | 0 | 793.9 | 89.728 | 1.1149 |