Table 1.
The information of 43 qualitative substances
| Compound | CAS# | Formula | MW | RI | RT [s] | DT [RIPrel] | |
|---|---|---|---|---|---|---|---|
| 1 | Maltol | C118718 | C6H6O3 | 126.1 | 1,093.4 | 793.841 | 1.2103 |
| 2 | Furaneol | C3658773 | C6H8O3 | 128.1 | 1,071.9 | 722.677 | 1.2019 |
| 3 | Ethyl hexanoate | C123660 | C8H16O2 | 144.2 | 1,008.8 | 548.599 | 1.8025 |
| 4 | Ethyl hexanoate | C123660 | C8H16O2 | 144.2 | 1,008.4 | 547.504 | 1.3475 |
| 5 | 1‐Octen‐3‐ol | C3391864 | C8H16O | 128.2 | 986.6 | 501.521 | 1.1585 |
| 6 | Benzaldehyde | C100527 | C7H6O | 106.1 | 954.2 | 445.685 | 1.4665 |
| 7 | Benzaldehyde | C100527 | C7H6O | 106.1 | 954.9 | 446.779 | 1.1515 |
| 8 | 2‐Furanmethanol, 5‐methyl‐ | C3857258 | C6H8O2 | 112.1 | 956.9 | 450.064 | 1.5687 |
| 9 | Methyl hexanoate | C106707 | C7H14O2 | 130.2 | 928 | 405.176 | 1.6835 |
| 10 | Methyl hexanoate | C106707 | C7H14O2 | 130.2 | 928.7 | 406.271 | 1.2901 |
| 11 | Gamma‐Butyrolactone | C96480 | C4H6O2 | 86.1 | 908.3 | 377.259 | 1.0852 |
| 12 | Gamma‐Butyrolactone | C96480 | C4H6O2 | 86.1 | 907.1 | 375.603 | 1.3025 |
| 13 | Ethyl pentanoate | C539822 | C7H14O2 | 130.2 | 905.5 | 373.395 | 1.2752 |
| 14 | Ethyl pentanoate | C539822 | C7H14O2 | 130.2 | 903.9 | 371.186 | 1.6824 |
| 15 | Heptanal | C111717 | C7H14O | 114.2 | 901.8 | 368.426 | 1.6967 |
| 16 | Heptanal | C111717 | C7H14O | 114.2 | 901.4 | 367.874 | 1.3584 |
| 17 | 2,5‐dimethylpyrazine | C123320 | C6H8N2 | 108.1 | 905.5 | 373.395 | 1.5028 |
| 18 | 2‐Heptanone | C110430 | C7H14O | 114.2 | 893 | 356.833 | 1.6316 |
| 19 | 2‐Heptanone | C110430 | C7H14O | 114.2 | 893 | 356.833 | 1.2635 |
| 20 | Ethyl 3‐methylbutanoate | C108645 | C7H14O2 | 130.2 | 853 | 316.533 | 1.2635 |
| 21 | Ethyl 3‐methylbutanoate | C108645 | C7H14O2 | 130.2 | 853 | 316.533 | 1.6563 |
| 22 | 2‐Hexen‐1‐ol | C2305217 | C6H12O | 100.2 | 848.3 | 312.117 | 1.1828 |
| 23 | 2‐Hexen‐1‐ol | C2305217 | C6H12O | 100.2 | 848.3 | 312.117 | 1.5145 |
| 24 | Butyl acetate | C123864 | C6H12O2 | 116.2 | 810 | 278.413 | 1.2392 |
| 25 | Butyl acetate | C123864 | C6H12O2 | 116.2 | 810.8 | 279.025 | 1.6177 |
| 26 | Ethyl butanoate | C105544 | C6H12O2 | 116.2 | 819.5 | 286.37 | 1.556 |
| 27 | Ethyl butanoate | C105544 | C6H12O2 | 116.2 | 819.1 | 286.064 | 1.2178 |
| 28 | 2‐Hexanol | C626937 | C6H14O | 102.2 | 793.4 | 264.947 | 1.5636 |
| 29 | 2‐Hexanol | C626937 | C6H14O | 102.2 | 791.9 | 263.723 | 1.2869 |
| 30 | 2‐Hexanone | C591786 | C6H12O | 100.2 | 782.3 | 256.378 | 1.4995 |
| 31 | 2‐Hexanone | C591786 | C6H12O | 100.2 | 783.1 | 256.99 | 1.1914 |
| 32 | Methyl 2‐methylbutanoate | C868575 | C6H12O2 | 116.2 | 771.7 | 249.033 | 1.5309 |
| 33 | 3‐methylbutanol | C123513 | C5H12O | 88.1 | 730.8 | 222.407 | 1.3322 |
| 34 | Ethyl propanoate | C105373 | C5H10O2 | 102.1 | 708.7 | 209.247 | 1.4542 |
| 35 | 2‐Ethylfuran | C3208160 | C6H8O | 96.1 | 703.3 | 206.186 | 1.3295 |
| 36 | Pentanal | C110623 | C5H10O | 86.1 | 693.5 | 200.678 | 1.423 |
| 37 | 2‐Pentanone | C107879 | C5H10O | 86.1 | 683.2 | 195.892 | 1.3694 |
| 38 | 3‐methylbutanal | C590863 | C5H10O | 86.1 | 648.1 | 182.764 | 1.4068 |
| 39 | Ethyl Acetate | C141786 | C4H8O2 | 88.1 | 605.9 | 168.195 | 1.3348 |
| 40 | 2‐Butanone | C78933 | C4H8O | 72.1 | 586.8 | 161.951 | 1.2441 |
| 41 | Ethanol | C64175 | C2H6O | 46.1 | 446.1 | 122.727 | 1.0477 |
| 42 | Acetone | C67641 | C3H6O | 58.1 | 492.8 | 134.574 | 1.1141 |
| 43 | 2‐Propanol | C67630 | C3H8O | 60.1 | 503.6 | 137.456 | 1.1796 |