Table 2.
Volatile compounds identification and their linearity range.
| Volatile | CN a | RI | ID b | QI c | Standard | Quantitative Curve | R2 | Linearity Range (μg/L) |
|---|---|---|---|---|---|---|---|---|
| Volatile acids | A | |||||||
| DMECA d | A1 | 1367.6 | B | 95 | 4-Ethylphenol | y = 233.46x + 1.5085 | R2 = 0.9967 | 0.78–50.00 |
| Acetic acid | A2 | 1453.8 | A | 43 | Acetic acid | y = 53.61x − 29.07 | R2 = 0.9948 | 32.78–1049.00 |
| Butanoic acid | A3 | 1630.4 | A | 60 | Butanoic acid | y = 21574x + 7.5319 | R2 = 0.9999 | 126.88–1015.00 |
| α-Methylbutyric acid | A4 | 1671.7 | B | 74 | Butanoic acid | y = 21814x − 0.9852 | R2 = 0.9994 | 63.44–1015.00 |
| Octanoic acid | A5 | 2062.1 | A | 60 | Octanoic acid | y = 7754.7x + 1401.7 | R2 = 0.9982 | 2365.00–9460.00 |
| Decanoic acid | A6 | 2271.8 | A | 60 | Decanoic acid | y = 55699x − 252.24 | R2 = 0.9609 | 1147.50–9180.00 |
| Higher alcohols | C | |||||||
| 2-Methyl-1-propanol | C1 | 1104.0 | A | 43 | 2-Methyl-1-propanol | y = 17537x + 5926.7 | R2 = 0.9861 | 10250.00–82000.00 |
| 1-Butanol | C2 | 1158.1 | A | 56 | 1-Butanol | y = 17266x + 36.061 | R2 = 1 | 299.69–1198.75 |
| Isopentyl alcohol | C3 | 1216.0 | A | 55 | Isopentyl alcohol | y = 9481.2x − 6073.4 | R2 = 0.9985 | 35300.00–282400.00 |
| Pentyl alcohol | C4 | 1255.5 | B | 42 | 1-Hexanol | y = 1162.6x − 1.2723 | R2 = 0.9999 | 4.93–78.95 |
| 1-Hexanol | C5 | 1352.5 | A | 56 | 1-Hexanol | y = 1166.2x − 2.2718 | R2 = 0.9999 | 39.47–315.78 |
| (Z)-3-Hexen-1-ol | C6 | 1384.7 | A | 41 | (Z)-3-Hexen-1-ol | y = 4651.6x − 7.5812 | R2 = 0.9968 | 32.62–260.94 |
| 2-Heptanol | C7 | 1320.0 | A | 45 | 2-Heptanol | y = 210.83x + 0.0189 | R2 = 0.9944 | 2.44–9.75 |
| 3-Ethoxy-1-propanol | C8 | 1376.9 | B | 31 | 1-Hexanol | y = 1161.1x − 1.192 | R2 = 0.9998 | 9.87–78.95 |
| 1-Octen-3-ol | C9 | 1448.6 | A | 57 | 1-Octen-3-ol | y = 118.3x − 0.4557 | R2 = 0.9993 | 3.22–25.78 |
| Sulcatol | C10 | 1461.0 | A | 95 | Sulcatol | y = 514.36x − 60.573 | R2 = 0.9936 | 0.69–11.00 |
| 2-Ethyl-1-hexanol | C11 | 1488.8 | A | 27 | 2-Ethyl-1-hexanol | y = 89.473x − 0.447 | R2 = 0.9988 | 0.44–14.06 |
| [R-(R*,R*)]-2,3-Butanediol | C12 | 1538.9 | B | 45 | [S-(R*,R*)]-2,3-Butanediol | y = 82896x − 16783 | R2 = 0.9993 | 39781.25–636500.00 |
| 1-Octanol | C13 | 1557.0 | A | 56 | 1-Octanol | y = 182.89x + 0.2501 | R2 = 0.9996 | 6.45–51.56 |
| [S-(R*,R*)]-2,3-Butanediol | C14 | 1574.9 | A | 45 | [S-(R*,R*)]-2,3-Butanediol | y = 82896x − 16783 | R2 = 0.9993 | 39781.25–636500.00 |
| trans-2-Octenol | C15 | 1616.0 | A | 57 | trans-2-Octenol | y = 258.79x + 0.2617 | R2 = 0.9977 | 2.61–20.88 |
| 1-Nonanol | C16 | 1659.1 | B | 56 | Acetic acid | y = 10.169x − 0.0206 | R2 = 0.9856 | 0.13–0.51 |
| Methionol | C17 | 1720.6 | A | 106 | Methionol | y = 34890x − 113.09 | R2 = 0.9962 | 280.00–1120.00 |
| E-5-Decen-1-ol | C18 | 1795.2 | B | 67 | 1-Dodecanol | y = 300.63x + 0.7633 | R2 = 0.9962 | 2.52–20.16 |
| Phenylethyl alcohol | C19 | 1920.2 | A | 91 | Phenylethyl alcohol | y = 1833.3x − 518.58 | R2 = 0.9940 | 2537.50–40600.00 |
| Aldehydes/Ketones | AK | |||||||
| Aldehydes | ||||||||
| Nonanal | AK1 | 1399.2 | A | 57 | Nonanal | y = 97.464x − 2.3267 | R2 = 0.9929 | 0.44–28.44 |
| Furfural | AK2 | 1471.8 | A | 96 | Furfural | y = 1798.6x − 2.8178 | R2 = 0.9987 | 5.25–84.00 |
| Decanal | AK3 | 1504.4 | A | 43 | Decanal | y = 120.85x + 0.8893 | R2 = 0.9878 | 0.31–39.53 |
| Safranal | AK4 | 1656.8 | B | 107 | α-Terpineol | y = 34.957x + 0.2522 | R2 = 0.9950 | 0.42–3.38 |
| 2-Butyl-2-octenal | AK5 | 1675.4 | B | 41 | Ethyl caprate | y = 277.88x − 4.4049 | R2 = 0.9917 | 4.98–39.84 |
| Ketones | ||||||||
| Isobutyl ketone | AK6 | 1194.0 | B | 57 | 6M5H2NE | y = 243.64x − 5.3362 | R2 = 0.9960 | 0.04–92.00 |
| TMCHN e | AK7 | 1325.0 | B | 82 | 6M5H3NE | y = 275.14x − 6.922 | R2 = 0.9947 | 0.72–11.50 |
| 6M5H2NE f | AK8 | 1344.7 | A | 43 | 6M5H4NE | y = 278.06x − 7.1512 | R2 = 0.9971 | 0.36–23.00 |
| 2-Undecanone | AK9 | 1603.7 | B | 58 | Dihydropseudoionone | y = 53.532x + 0.0331 | R2 = 0.9995 | 0.93–7.44 |
| β-Cyclocitral | AK10 | 1630.9 | B | 137 | α-Terpineol | y = 179.5x + 0.7247 | R2 = 0.9993 | 1.91–7.63 |
| Dihydropseudoionone | AK11 | 1861.4 | A | 43 | Dihydropseudoionone | y = 50.565x + 0.0693 | R2 = 0.9981 | 0.23–14.88 |
| 2-Acetylpyrrole | AK12 | 1981.6 | B | 94 | Hexanal | y = 1093.5x − 17.772 | R2 = 0.9994 | 30.74–245.94 |
| TMHAAL g | AK13 | 2372.3 | B | 111 | 4-Ethylphenol | y = 312.57x + 0.2238 | R2 = 0.9959 | 0.10–12.50 |
| Benzenes/Phenols | B | |||||||
| Benzenes | ||||||||
| Isodurene | B1 | 1498.2 | B | 119 | p-Cymene | y = 54.679x − 0.1459 | R2 = 0.9956 | 0.41–3.28 |
| TEMLNE h | B2 | 1677.5 | B | 159 | Ethyl salicylate | y = 79.909x + 0.0671 | R2 = 0.9932 | 0.53–17.00 |
| DPPXL i | B3 | 1694.1 | B | 175 | Ethyl salicylate | y = 56.72x + 3.6823 | R2 = 0.9945 | 8.50–34.00 |
| Naphthalene | B4 | 1756.0 | A | 128 | Naphthalene | y = 10.996x + 0.5718 | R2 = 0.9915 | 0.95–7.56 |
| TMDHPE j | B5 | 1758.3 | B | 157 | Ethyl salicylate | y = 88.273x − 0.0789 | R2 = 0.9900 | 4.98–39.84 |
| M2PB k | B6 | 1790.2 | B | 120 | Ethyl phenacetate | y = 35.188x + 0.2362 | R2 = 0.9924 | 0.84–3.38 |
| Phenethyl acetate | B7 | 1826.3 | A | 104 | Phenethyl acetate | y = 69.63x + 5.0169 | R2 = 0.9996 | 17.81–285.00 |
| β-Methylnaphthalene | B8 | 1870.0 | B | 142 | Ethyl salicylate | y = 60.837x + 1.9511 | R2 = 0.9906 | 2.13–34.00 |
| Benzyl alcohol | B9 | 1883.4 | A | 79 | Benzyl alcohol | y = 3642.2x + 19.022 | R2 = 0.9979 | 91.56–732.50 |
| Ethyl dihydrocinnamate | B10 | 1895.6 | B | 104 | Ethyl phenacetate | y = 29.931x + 0.4139 | R2 = 0.9944 | 0.42–6.75 |
| α-Methylnaphthalene | B11 | 1906.9 | B | 142 | Ethyl salicylate | y = 79.909x + 0.0671 | R2 = 0.9932 | 0.53–17.00 |
| 4-Tolylcarbinol | B12 | 1981.6 | B | 107 | 4-Ethylphenol | y = 391.78x − 0.0605 | R2 = 0.9863 | 0.20–3.13 |
| Ethyl cinnamate | B13 | 2145.3 | B | 131 | Ethyl phenacetate | y = 29.468x + 0.4874 | R2 = 0.9940 | 0.84–6.75 |
| 3P4HP l | B14 | 2249.8 | B | 197 | Ethyl phenacetate | y = 34.957x + 0.2522 | R2 = 0.9950 | 0.42–3.38 |
| DTBPH m | B15 | 2308.7 | B | 191 | 4-Ethylphenol | y = 166.76x + 11.394 | R2 = 0.9934 | 25.00–100.00 |
| Coumaran | B16 | 2403.1 | B | 120 | 4-Ethylphenol | y = 159.63x + 29.604 | R2 = 0.9862 | 12.50–800.00 |
| Phenols | ||||||||
| Ethyl salicylate | B17 | 1824.6 | A | 120 | Ethyl salicylate | y = 60.837x + 1.9511 | R2 = 0.9906 | 2.13–34.00 |
| 4-Ethylphenol | B18 | 2182.8 | A | 107 | 4-Ethylphenol | y = 162.82x + 18.57 | R2 = 0.9863 | 1.56–800.00 |
| 4-Vinylguaiacol | B19 | 2208.5 | B | 135 | 4-Ethylphenol | y = 141.15x + 101.45 | R2 = 0.9973 | 200.00–800.00 |
|
Esters
Ethyl esters |
E | |||||||
| Ethyl Acetate | E1 | 764.8 | A | 43 | Ethyl Acetate | y = 6076.6x − 2518.1 | R2 = 0.9978 | 19187.50–153500.00 |
| Ethyl butanoate | E2 | 1037.5 | A | 71 | Ethyl butanoate | y = 613.77x + 1.0444 | R2 = 0.9999 | 5.41–692.50 |
| Ethyl hexanoate | E3 | 1244.4 | A | 88 | Ethyl hexanoate | y = 68.562x − 6.8083 | R2 = 1 | 40.63–650.00 |
| Ethyl 3-hexenoate | E4 | 1307.6 | A | 69 | Ethyl 3-hexenoate | y = 80.813x − 0.0169 | R2 = 0.9976 | 0.62–9.94 |
| Ethyl enanthate | E5 | 1337.6 | A | 88 | Ethyl enanthate | y = 35.894x + 0.1203 | R2 = 0.9997 | 0.91–3.63 |
| Ethyl lactate | E6 | 1346.8 | A | 45 | Ethyl lactate | y = 28150x − 92.569 | R2 = 0.9960 | 199.22–6375.00 |
| Ethyl octanoate | E7 | 1438.7 | A | 88 | Ethyl octanoate | y = 42.269x + 91.381 | R2 = 0.9998 | 318.75–1275.00 |
| Ethyl mesitylacetate | E8 | 1511.8 | B | 133 | Ethyl phenacetate | y = 38.305x + 0.1918 | R2 = 0.9779 | 0.42–1.69 |
| Ethyl nonanoate | E9 | 1539.5 | A | 88 | Ethyl nonanoate | y = 42.505x + 0.9106 | R2 = 0.9940 | 1.50–12.03 |
| E2H4MP n | E10 | 1546.9 | A | 69 | E2H4MP | y = 394.42x + 1.2915 | R2 = 0.9999 | 8.87–35.47 |
| Ethyl caprate | E11 | 1642.8 | A | 88 | Ethyl caprate | y = 78.134x + 132.78 | R2 = 0.9911 | 159.38–1275.00 |
| Ethyl benzoate | E12 | 1677.4 | B | 105 | Ethyl phenacetate | y = 35.188x + 0.2362 | R2 = 0.9924 | 0.84–3.38 |
| Ethyl 9-decenoate | E13 | 1694.3 | B | 55 | Ethyl laurate | y = 278.11x + 0.9429 | R2 = 0.9891 | 0.65–41.64 |
| Ethyl laurate | E14 | 1847.5 | A | 88 | Ethyl laurate | y = 97.913x + 53.207 | R2 = 0.9985 | 83.28–333.13 |
| Ethyl myristate | E15 | 2053.2 | B | 88 | Ethyl laurate | y = 255.61x + 3.5176 | R2 = 0.9965 | 10.41–41.64 |
| Ethyl hexadecanoate | E16 | 2256.1 | B | 88 | Ethyl laurate | y = 140.86x + 16.882 | R2 = 0.9696 | 10.41–166.56 |
| Acetates | ||||||||
| Isobutyl acetate | E17 | 1009.6 | A | 43 | Isobutyl acetate | y = 417.2x − 134.5 | R2 = 0.9996 | 17.81–570.00 |
| Isopentyl acetate | E18 | 1135.9 | A | 43 | Isopentyl acetate | y = 186.69x − 260.63 | R2 = 0.9983 | 631.88–10110.00 |
| Hexyl acetate | E19 | 1298.8 | A | 43 | Hexyl acetate | y = 44.969x − 0.3454 | R2 = 0.9999 | 0.29–75.47 |
| Heptyl acetate | E20 | 1377.4 | B | 43 | Hexyl acetate | y = 46.025x − 0.4832 | R2 = 0.9999 | 2.36–18.87 |
| 2-Ethyl-1-hexanol acetate | E21 | 1387.2 | B | 43 | 2-Heptanol | y = 224.82x − 0.2812 | R2 = 0.9985 | 1.22–19.50 |
| Octyl acetate | E22 | 1477 | B | 43 | 2-Heptanol | y = 224.82x − 0.2812 | R2 = 0.9985 | 1.22–19.50 |
| Trimethylene acetate | E23 | 1740.3 | B | 43 | Diethyl succinate | y = 749.61x + 12.249 | R2 = 0.9987 | 38.67–309.38 |
| Other esters | ||||||||
| Isobutyl hexanoate | E24 | 1357.7 | B | 99 | Styrene | y = 54.92x − 0.4452 | R2 = 0.9928 | 0.25–3.99 |
| Methyl octanoate | E25 | 1393.8 | A | 74 | Methyl octanoate | y = 23.885x + 0.7001 | R2 = 0.9991 | 0.76–48.75 |
| Isopentyl hexanoate | E26 | 1462.3 | A | 70 | Isopentyl hexanoate | y = 58.981x + 0.1264 | R2 = 0.9945 | 0.61–9.77 |
| Isobutyl octanoate | E27 | 1554.6 | B | 57 | Isoamyl caprylate | y = 33.7x + 0.8987 | R2 = 0.9878 | 0.63–10.13 |
| Methyl caprate | E28 | 1599.0 | B | 74 | Ethyl caprate | y = 277.88x − 4.4049 | R2 = 0.9917 | 4.98–39.84 |
| Isoamyl octanoate | E29 | 1662.7 | A | 70 | Isoamyl octanoate | y = 25.546x + 1.5448 | R2 = 0.9815 | 0.63–20.25 |
| Diethyl succinate | E30 | 1680.1 | A | 101 | Diethyl succinate | y = 709.47x + 17.935 | R2 = 0.9991 | 38.67–618.75 |
| Isoamyl decanoate | E31 | 1866.8 | B | 70 | Isoamyl caprylate | y = 32.527x + 1.1504 | R2 = 0.9920 | 1.27–10.13 |
| IMDMMP o | E32 | 1883.2 | B | 71 | Isoamyl caprylate | y = 25.382x + 1.5173 | R2 = 0.9829 | 0.63–20.25 |
| NA3MBE p | E33 | 1905.7 | B | 141 | Isoamyl caprylate | y = 32.527x + 1.1504 | R2 = 0.9920 | 1.27–10.13 |
| Others | O | |||||||
| Styrene | O1 | 1269.8 | A | 104 | Styrene | y = 37.916x + 1.5324 | R2 = 0.9989 | 31.94–127.75 |
| α-Ionene | O2 | 1489.7 | B | 159 | Ethyl salicylate | y = 60.837x + 1.9511 | R2 = 0.9906 | 2.13–34.00 |
| ODETM q | O3 | 1549.5 | B | 138 | Ethyl salicylate | y = 78.368x + 0.3169 | R2 = 0.9952 | 1.06–17.00 |
| α-Cedrene | O4 | 1625.9 | B | 119 | E-Nerolidol | y = 12.967x + 0.0836 | R2 = 0.9864 | 0.03–2.13 |
| α-Calacorene | O5 | 1931.9 | B | 157 | Ethyl salicylate | y = 76.261x + 0.6681 | R2 = 0.9980 | 2.13–17.00 |
| β-Ionone | O6 | 1951.7 | B | 177 | Ethyl salicylate | y = 78.368x + 0.3169 | R2 = 0.9952 | 1.06–17.00 |
| DMUDL r | O7 | 1955.5 | B | 109 | E-Nerolidol | y = 16.415x + 0.0339 | R2 = 0.9952 | 0.07–1.06 |
| Cedrol | O8 | 2137.5 | B | 95 | E-Nerolidol | y = 15.972x + 0.0556 | R2 = 0.9981 | 0.13–1.06 |
a Code name. b Identification of the compounds: “A” means compound identified by mass spectrum and RI according to the standard, whereas “B” represents compound tentatively identified by mass spectrum with database and RI according to literatures. c Quantitation ion. d 1,2-Dimethyl-cyclopentene-2-enecarboxylic acid. e 2,2,6-Trimethylcyclohexanone. f 6-Methyl-5-heptene-2-one. g (2,6,6-Trimethyl-2-hydroxycyclohexylidene)acetic acid lactone. h 1,1,4,6-Tetramethylindane. i 2,5-Diisopropyl-p-xylene. j 2,5,8-Trimethyl-1,2-dihydronaphthalene. k Methyl 2-(pentyloxy)benzoate. l 3-Phenyl-4-hydroxyacetophenone. m 2,4-Di-tert-butylphenol. n Ethyl 2-hydroxy-4-methylpentanoate. o 1-[2-(Isobutyryloxy)-1-methylethyl]-2,2-dimethylpropyl 2-methylpropanoate. p Nonanoic acid, 3-methylbutyl-2 ester. q 1-Oxaspiro[4.5]dec-6-ene, 2,6,10,10-tetramethyl-. r 2,6-Dimethyl-2,6-undecadien-10-ol.