Table 2.
Results of the qualitative analyses by GC-TOF-MS of extracts in n-hexane (HEs), methanol (MEs) and acetone (AEs), all injected at 90 °C, 250 °C or 320 °C. Information includes name, formula, CAS, retention time (RT), similarity with NIST library score, Kovats retention index (RI), NIST library RI (mean ± s.d. of available observations from the literature; number of observations in brackets), base mass, signal to noise ratio (S/N), number of detected counts (in million) and equivalent alkane concentration in ppb (number of carbons of relative alkane in brackets).
| Sample | Inj. Temp. | Name | Formula | CAS | RT (min) | Similarity | RI | Lib. RI | Base Mass | S/N | Counts (million) | Eq. Alkane Conc. (ppb)a |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| HEs | 90 °C | 3-Hexene-2,5-diol | C6H12O2 | 7319-23-5 | 4.52 | 70.7 % | 975.1 | 950 (1) | 42.89 | 100 | 5.5 | 68.5 (C9) |
| Threo-2,5-dimethyl-2-(2-methyl-2-tetrahydrofuryl)tetrahydrofuran | C11H20O2 | n/a | 11.49 | 71.0 % | 1266.9 | 1287 (1) | 42.88 | 37 | 1.1 | 14.8 (C12) | ||
| 2,6-Diisopropylnaphthalene | C16H20 | 24157-81-1 | 22.26 | 82.0 % | 1721.9 | 1728 ± 4 (16) | 197.09 | 586 | 3.8 | 127.8 (C17) | ||
| Phytol | C20H40O | 150-86-7 | 29.92 | 87.9 % | 2114.3 | 2102 ± 5 (47) | 70.89 | 316 | 5.0 | 171.8 (C21) | ||
| 250 °C | Acenaphthylene | C12H8 | 208-96-8 | 16.03 | 83.5 % | 1448.3 | 1426 ± 8 (5) | 152.05 | 147 | 1.7 | 42.2 (C14) | |
| Neophytadiene | C20H38 | 504-96-1 | 24.72 | 89.0 % | 1840.6 | 1837 ± 4 (8) | 67.89 | 196 | 2.5 | 94.2 (C18) | ||
| Phytol | C20H40O | 150-86-7 | 29.93 | 81.4 % | 2114.7 | 2102 ± 5 (47) | 70.91 | 194 | 3.6 | 124.9 (C21) | ||
| Squalene | C30H50 | 111-02-4 | 41.06 | 87.9 % | 2833 | 2808 (1) | 68.91 | 1692 | 36.8 | 1487.4 (C28) | ||
| α-Tocopherol | C29H50O2 | 59-02-9 | 45.04 | 90.2 % | 3140 | 3130 ± 18 (5) | 165.06 | 1141 | 74.4 | 3065 (C31) | ||
| β-Amyrone | C30H48O | 638-97-1 | 47.65 | 68.5 % | 3356.9 | 3328 (1) | 218.14 | 434 | 5.1 | 221.8 (C33) | ||
| Lupeol | C30H50O | 545-47-1 | 48.19 | 73.5 % | 3403.6 | 3399 ± 52 (2) | 206.92 | 23 | 6.0 | 199.4 (C34) | ||
| 320 °C | Neophytadiene | C20H38 | 504-96-1 | 24.70 | 84.7 % | 1839.5 | 1837 ± 4 (8) | 67.89 | 116 | 1.3 | 48.9 (C18) | |
| Squalene | C30H50 | 111-02-4 | 41.04 | 77.5 % | 2831.4 | 2808 (1) | 68.91 | 788 | 13.9 | 561.9 (C28) | ||
| α-Tocopherol | C29H50O2 | 59-02-9 | 45.01 | 82.9 % | 3138.1 | 3130 ± 18 (5) | 165.07 | 684 | 31.1 | 1282.2 (C31) | ||
| β-Amyrone | C30H48O | 638-97-1 | 48.16 | 75.4 % | 3401.3 | 3328 (1) | 218.16 | 205 | 2.1 | 69.4 (C34) | ||
| MEs | 90 °C | 2-Octanone | C8H16O | 111-13-7 | 4.29 | 65.1 % | 964.8 | 970 ± 3 (73) | 57.9 | 369 | 26.0 | 324.0 (C9) |
| 250 °C | D-Ribose | C5H10O5 | 50-69-1 | 15.43 | 65.2 % | 1424 | 1436 (1) | 56.88 | 854 | 40.1 | 1021.2 (C14) | |
| 320 °C | 3-Octanamine | C8H19N | 24552-04-3 | 4.27 | 71.4 % | 964 | 995 (1) | 57.91 | 448 | 28.6 | 356.1 (C9) | |
| Benzene, 1,2,4-trimethyl- | C9H12 | 95-63-6 | 5.02 | 74.6 % | 997.8 | 983 ± 5 (122) | 105.11 | 170 | 4.1 | 50.7 (C9) | ||
| 2,4-Di-tert-butylphenol | C14H22O | 96-76-4 | 17.62 | 82.4 % | 1513.9 | 1502 ± 8 (5) | 191.2 | 126 | 10.5 | 224.9 (C15) | ||
| Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, octadecyl ester | C35H62O3 | 2082-79-3 | 50.53 | 57.2 % | 3612.9 | 3603 (2) | 56.93 | 210 | 5.6 | 317.7 (C36) | ||
| AEs | 90 °C | 2,4-Di-tert-butylphenol | C14H22O | 96-76-4 | 17.63 | 81.4 % | 1514.3 | 1502 ± 8 (5) | 191.19 | 126 | 9.0 | 192.5 (C15) |
| 250 °C | 1-Tetradecene | C14H28 | 1120-36-1 | 14.67 | 91.2 % | 1392.8 | 1389 ± 1 (34) | 54.91 | 187 | 4.7 | 120.1 (C14) | |
| Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, octadecyl ester | C35H62O3 | 2082-79-3 | 50.55 | 72.3 % | 3614.8 | 3603 (1) | 56.92 | 381 | 12.9 | 739.5 (C36) | ||
Concentration of the n-alkane with RI most similar to that of the analyte and related to its number of counts (million), obtained analysing a dilution (1:10) of extracts of 43.2 mg of sample in 5 mL of solvents.