Table 2.
# | Compound | MSI∗ | Average RT∗∗ (min) | Accurate mass | RI∗∗∗ | Class |
---|---|---|---|---|---|---|
Cluster 6 WA + ARE | ||||||
(1) | 2-Furancarboxaldehyde | 2 | 4.73 | 771 | Furans | |
(2) | Unknown | 12.41 | 77.038 | |||
(3) | α-Phellandrene | 2 | 13.61 | 1005 | Monoterpenes | |
(4) | Pentamethylcyclopentadiene | 2 | 13.88 | 1006 | ||
(5) | 3-Carene | 1 | 14.33 | 1017 | Monoterpenes | |
(6) | o-Cymene | 2 | 14.42 | 1026 | Alkylbenzenes | |
(7) | Unknown | 2 | 21.48 | 93.067 | 1197 | |
(8) | Unknown | 27.60 | 93.068 | |||
(9) | Unknown | 29.22 | 229.001 | |||
(10) | α-Copaene | 2 | 29.52 | 1433 | Sequiterpenes | |
(11) | 1,3-Cyclopentadiene-1-butanenitrile, α-ethyl- | 2 | 29.73 | 1433 | Cycloalkenes | |
(12) | Unknown | 29.84 | 161.128 | |||
(13) | (-)-Isoledene | 2 | 30.38 | 1472 | Sequiterpenes | |
(14) | Unknown | 30.51 | 93.067 | |||
(15) | Unknown | 31.09 | 67.053 | |||
(16) | Unknown | 31.83 | 80.059 | |||
(17) | cis-Farnesol | 2 | 32.59 | 1503 | Sequiterpenes | |
Cluster 2 PDA | ||||||
(1) | 2,4-Dimethylfuran | 2 | 4.08 | 714 | Furans | |
(2) | Unknown | 4.88 | 95.047 | |||
(3) | Camphene | 1 | 12.79 | 970 | Monoterpenes | |
(4) | α-Terpinene | 1 | 13.85 | 1004 | Monoterpenes | |
(5) | β-Phellandrene | 1 | 14.55 | 1032 | Monoterpenes | |
(6) | 1,3,8-p-Menthatriene | 2 | 19.03 | 1136 | Sesquiterpenes | |
(7) | 2,6-Dichloroanisol | 2 | 20.65 | 1157 | Benzenoids | |
(8) | Unknown | 25.42 | 189.164 | |||
(9) | Unknown | 27.76 | 121.097 | |||
(10) | Longifolene | 2 | 27.91 | 1347 | Sesquiterpenes | |
(11) | Ledene | 2 | 27.98 | 1348 | Sesquiterpenes | |
(12) | Y-Muurolene | 2 | 28.28 | 1356 | Sesquiterpenes | |
(13) | Streptazone C | 2 | 29.47 | 1411 | Alkaloids | |
(14) | Germacrene-D | 2 | 29.77 | 1433 | Sesquiterpenes | |
(15) | δ-Guaiene | 2 | 30.04 | 1412 | Sesquiterpenes | |
(16) | Unknown | 30.31 | 105.068 | |||
(17) | Unknown | 30.67 | 67.054 | |||
(18) | Unknown | 2 | 31.77 | 109.100 | 1471 | |
(19) | α-Bisabolene | 2 | 32.55 | 1500 | Sesquiterpenes |
∗1: Identified metabolites based on authentic standards; 2: Putatively annotated compounds (e.g., without chemicals reference standards, based upon physicochemical properties and/or spectral similarity with public/commercial NIST 2014 V2.20 and Wiley ninth edition spectral libraries). The reporting grades (1 and 2) are assigned according to the proposed minimum reporting standards for chemical analysis [metabolomics standards initiative (MSI)] (Sumner et al., 2007).
∗∗Retention time.
∗∗∗Retention index.