Table 1.
Details of Characterizing Volatile Compounds (Markers) Used for SIMCA Classification Modeling for Cigarette Brand A, B, C, D
| No. | Compound name | Cigarette brand | t R [min] | CAS no. | LRI | LRI (lit) | m/z |
|---|---|---|---|---|---|---|---|
| 1 | Pyrazine, 2-methyl* | B; D | 6.07 | 109-08-0 | 825 | 825 | 94; 64 |
| 2 | Butanoic acid, 3-methyl-* | C; D | 6.55 | 503-74-2 | 843 | 840 | 60; 87; 101 |
| 3 | 3-Furanmethanol | C | 6.87 | 4412-91-3 | 855 | 835 | 98; 97; 81 |
| 4 | Propionic acid, 3-methoxy | B | 7.98 | 2544-06-1 | 897 | 851 | 74; 58; 45 |
| 5 | 2(5H)-Furanone | B | 8.55 | 497-23-4 | 915 | 918 | 55; 84; 54 |
| 6 | Pentanoic acid | C | 8.83 | 109-52-4 | 924 | 924 | 60; 73 |
| 7 | 2-Furanmethanol, 5-methyl | B | 9.88 | 3857-25-8 | 956 | 953 | 112; 111; 95 |
| 8 | Benzaldehyde* | B; D | 10.00 | 100-52-7 | 960 | 960 | 105; 77; 51 |
| 9 | α-Methylstyrene | A | 10.73 | 98-83-9 | 982 | 980 | 118; 117; 103 |
| 10 | 1-Hexanol, 2-ethyl- | B; D | 12.37 | 104-76-7 | 1029 | 1020 | 57; 70; 83 |
| 11 | 2-Cyclopenten-1-one, 2-hydroxy-3-methyl-* | A | 12.50 | 80-71-7 | 1033 | 1034 | 112; 69; 83 |
| 12 | Ethanone, 1-(1H-pyrrol-2-yl)-* | D | 13.57 | 1072-83-9 | 1063 | 1063 | 94; 109; 66 |
| 13 | Acetophenone* | C | 13.67 | 98-86-2 | 1066 | 1066 | 105; 77; 51 |
| 14 | 2-Pyrrolidinone | A | 13.83 | 616-45-5 | 1070 | 1069 | 85; 84; 86 |
| 15 | Pyrazine, tetramethyl-* | A | 14.41 | 1124-11-4 | 1087 | 1087 | 136; 54; 137 |
| 16 | Pyridine, 4-(1,1-dimethylethyl)- | B | 14.44 | 3978-81-2 | 1088 | 1073 | 120; 135; 92 |
| 17 | Phenol, 2-methoxy* | A | 14.52 | 90-05-1 | 1090 | 1089 | 124; 81; 85 |
| 18 | 1,6-Octadien-3-ol, 3,7-dimethyl-* | B | 14.89 | 78-70-6 | 1100 | 1100 | 93; 71; 121 |
| 19 | Ehtanone, 1-(3-pyridinyl)- | B | 15.22 | 350-03-8 | 1110 | 1105 | 106; 78; 121 |
| 20 | Maltol* | A | 15.43 | 118-71-8 | 1116 | 1114 | 123; 71; 55 |
| 21 | Phenylethyl alcohol* | A | 15.51 | 60-12-8 | 1118 | 1118 | 91; 92; 65 |
| 22 | 3-Pyridinemethanol | B | 15.94 | 100-55-0 | 1130 | 1122 | 109; 108; 80 |
| 23 | 4H-Pyran-4-one, 2,3-dihydro-3,5-dihyroxy-6-methyl | A | 16.74 | 28564-83-2 | 1152 | 1151 | 144; 101; 73 |
| 24 | l-Menthone* | B | 16.82 | 89-80-5 | 1154 | 1155 | 139; 154; 112 |
| 25 | 2(1H)-Pyridinone, 5,6-dihydro- | A | 17.10 | 6052-73-9 | 1162 | 1160 | 68; 97; 69 |
| 26 | D-Menthone* | B | 17.19 | 1196-31-2 | 1165 | 1164 | 139; 112; 154 |
| 27 | Acetic acid, phenylmethyl ester | A | 17.20 | 140-11-4 | 1165 | 1160 | 108; 91; 79 |
| 28 | Menthol* | B | 17.50 | 89-78-1 | 1174 | 1172 | 138; 123; 109 |
| 29 | 1,3-Cyclohexadiene-1-carboxaldehyde, 2,6,6-trimethyl- | A | 18.45 | 116-26-7 | 1200 | 1202 | 107; 121; 150 |
| 30 | Benzeneacetic acid, ethyl ester* | A | 20.02 | 101-97-3 | 1246 | 1247 | 91; 92; 164 |
| 31 | Benzaldehyde, 4-methoxy* | D | 20.33 | 123-11-5 | 1255 | 1252 | 135; 136; 107 |
| 32 | Anethole* | D | 21.40 | 104-46-1 | 1286 | 1286 | 147; 148; 117 |
| 33 | Cyclohexanol, 5-methyl-2-(1-methylethyl)-, acetate* | B | 21.70 | 16409-45-3 | 1295 | 1294 | 95; 123; 81 |
| 34 | 4-Acetylanisole* | A | 22.60 | 100-06-1 | 1322 | 1325 | 150; 135; 77 |
| 35 | Piperonal* | D | 23.07 | 120-57-0 | 1337 | 1333 | 149; 150; 121 |
| 36 | Triacetin* | C | 23.68 | 102-76-1 | 1356 | 1350 | 145; 116; 115 |
| 37 | Vanillin* | A | 25.10 | 121-33-5 | 1399 | 1400 | 151; 152; 123 |
| 38 | trans-Geranylacetone* | D | 26.78 | 3796-70-1 | 1454 | 1453 | 107; 151; 136 |
| 39 | 2,6-Di-tert-butylbenzoquinone | C; D | 27.37 | 719-22-2 | 1473 | 1472 | 205; 220; 165 |
| 40 | 1-Dodecanol | D | 27.41 | 112-53-8 | 1474 | 1473 | 55; 69; 83 |
| 41 | β-Ionone* | C | 27.83 | 14901-07-6 | 1488 | 1488 | 117; 123; 178 |
| 42 | 2,6-Di-tert-butyl-4-methylphenol | D | 28.63 | 128-37-0 | 1515 | 1515 | 220; 205; 177 |
| 43 | 2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl- | A | 29.13 | 17092-92-1 | 1532 | 1538 | 111; 137; 109 |
| 44 | Megastigmatrienone I | A; C | 30.56 | 38818-55-2 | 1581 | 1588 | 175; 148; 190 |
| 45 | Megastigmatrienone II | A; C; D | 31.89 | 38818-55-2 | 1627 | 1623 | 175; 148; 190 |
| 46 | 6,10-Dodecadien-1-ol, 3,7,11-trimethyl-, (E)-(±)- | B | 32.30 | 20576-54-9 | 1642 | 1654 | 123; 95; 69 |
| 47 | Allyl α-ionone | C | 33.02 | 79-78-7 | 1668 | 1664 | 218; 177; 175 |
| 48 | Unknown (isoprenoid) | D | 33.43 | 1683 | 197; 212; 155 | ||
| 49 | 1H-Indene, 2,3-dihydro-1,1,3-trimethyl-3-phenyl- | B; D | 34.43 | 3910-35-8 | 1719 | 1716 | 221; 143; 128 |
| 50 | Furan, 2-[(2-ethoxy-3,4-dimethyl-2-cyclohexen-1-ylidene)methyl]- | C | 34.45 | 55162-49-7 | 1720 | 1723 | 232; 175; 121 |
| 51 | Allyl ionone | C | 34.94 | 79-78-7 | 1739 | 1734 | 232; 217; 135 |
| 52 | Unknown (isoprenoid) | D | 35.30 | 1752 | 173; 188; 201 | ||
| 53 | Benzyl benzoate* | B | 35.68 | 120-51-4 | 1766 | 1765 | 105; 194; 91 |
| 54 | 2-Pentadecanone, 6,10,14-trimethyl- | C | 37.74 | 502-69-2 | 1846 | 1843 | 58; 59; 71 |
| 55 | Benzeneacetic acid, 2-phenylethyl ester* | A | 39.51 | 102-20-5 | 1917 | 1919 | 104; 91; 105 |
| 56 | 3-(4,8,12-Trimethyltridecyl) furan | A | 40.77 | 54869-11-3 | 1969 | 1971 | 82; 81; 95 |