Table 2.

GC–MS analysis to determine the composition of TLEO

Serial	Compounds	RI	Base Peak (M+)		Mass Fragmentation	Relative Peak Area (%)
Monoterpenoids
1	α-Pinene	1028		136	93, 92, 91, 77, 79	0.21
	Camphene	1071		136	93, 121, 79, 91, 39	0.08
	β-Pinene	1112		136	93, 41, 69, 39, 91	0.05
4	Sabinene	1124		136	93, 91, 77, 79, 41	0.04
5	3-Carene	1147		136	93, 91, 79, 77, 92	0.10
6	D-Limonene	1200		136	68, 93, 67, 79, 94	0.48
7	Eucalyptol	1213		154	43, 81, 93, 71, 69	0.95
8	cis-β-Ocimene	1235		136	93, 91, 79, 80, 77	3.04
9	β-Ocimene	1250		136	93, 91, 79, 80, 77	1.20
10	Terpinolene	1283		136	93, 121, 91, 79, 77	0.09
11	Linalool oxide	1445		170	59, 94, 43, 93, 111	0.09
12	Trans-linalool oxide	1452		170	59, 94, 43, 55, 68	0.08
13	Camphor	1518		152	95, 81, 108, 69, 41	0.16
14	Borneol	1675		154	95, 110, 41, 67, 55	0.49
15	Carvone	1740		150	82, 54, 39, 93, 108	0.05
Monoterpenes
16	β-Myrcene	1161		136	93, 69, 41, 91, 79	1.10
17	α-Terpine	1180		136	121, 93, 91, 77, 79	0.04
18	(4E,6E)-Alloocimene	1379		136	121, 79, 105, 91, 77	1.23
19	Bornyl acetate	1581		196	95, 121, 93, 43, 136	0.15
20	Lavandulol	1677		154	69, 41, 111, 68, 93	0.37
21	Cuminal	1788		148	133, 105, 77, 79, 91	0.10
22	Geraniol	1847		154	69, 41, 68, 29, 93	0.36
Sesquiterpenoids
23	α-Copaene	1492		204	161, 119, 105, 91, 93	0.07
24	α-Santalene	1576		204	94, 93, 41, 91, 95	0.25
25	β-Copaene	1586		204	161, 105, 91, 119, 120	0.02
26	Caryophyllene	1595		204	93, 133, 91, 41, 79	2.49
27	cis-β-Farnesene	1662		204	41, 69, 93, 67, 133	0.04
28	trans-β-Farnesene	1664		204	41, 69, 93, 67, 79	0.99
29	Humulene	1667		204	93, 41, 80, 121, 91	0.08
30	D-Germacrene	1710		204	161, 105, 91, 119, 81	0.42
31	Caryophyllene oxide	1989		220	43, 41, 79, 93, 69	0.16
32	T-Cadinol	2169		222	161, 204, 105, 81, 43	0.22
Alcohols
33	1-Octen-3-ol	1450		128	57, 72, 43, 55, 41	0.43
34	Linalool	1547		154	71, 93, 55, 43, 41	29.48
35	Terpinen-4-ol	1602		154	71, 111, 43, 93, 41	2.44
36	α-Terpineol	1697		154	59, 93, 136, 121, 43	0.64
37	Nerol	1797		154	69, 41, 93, 68, 67	0.12
38	Cuminol	2113		150	135, 105, 79, 107, 91	0.03
Esters
39	Butyl acetate	1074		116	43, 56, 41, 61, 73	0.04
40	Butyl butylate	1220		144	71, 89, 56, 43, 41	0.14
41	Hexyl acetate	1272		144	43, 56, 55, 61, 41	0.56
42	Hexyl isobutyrate	1339		172	43, 89, 71, 56, 84	0.02
43	Hexyl formate	1352		130	56, 55, 41, 43, 42	0.02
44	1-Octen-3-yl acetate	1380		170	43, 99, 54, 41, 67	2.62
45	Hexyl butanoate	1414		172	43, 71, 89, 56, 41	0.33
46	Linalyl acetate	1555		196	93, 43, 41, 80, 69	40.97
47	Lavandulol acetate	1606		196	69, 93, 43, 41, 68	4.77
48	Nerol acetate	1724		196	69, 41, 43, 68, 93	0.50
49	Geranyl acetate	1752		196	69, 41, 43, 68, 93	1.11
Ketones
50	3-Octanone	1253		128	43, 57, 99, 72, 71	0.04
51	Coumarin	2454		146	118, 89, 90, 63, 62	0.05
Others
52	Cryptone	1687		138	96, 95, 67, 41, 43	0.18
53	p-Cymen-8-ol	1852		150	43, 135, 91, 65, 136	0.04
Monoterpenes						3.35
Sesquiterpenoids						4.74
Alcohols						33.14
Esters						51.08
Ketones						0.09
Others						0.22
Totals						99.73

^a Retention index relative to n-alkanes on DB-WAX column

^b Relative percentage based on peak area. Components with bold font were chosen as the ligand for docking. Bold fonts indicate the components(> 1%) used as ligands in this study