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Table 2 GC–MS analysis to determine the composition of TLEO

From: In vitro and in silico analysis of ‘Taikong blue’ lavender essential oil in LPS-induced HaCaT cells and RAW264.7 murine macrophages

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

  1. a Retention index relative to n-alkanes on DB-WAX column
  2. 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