Table 2 VOCs of Shengli grass and classification results of its volatile components.

From: Network pharmacological prediction of chemical constituents and endophyte metabolites of medicinal plant Shengli grass

No.

Components

CAS

Molecular formula

Retention time/min

Relative content/%

Root

Stem

Leaf

A1

Selina-3,7(11)-diene

6813-21-4

C15 H24

25.121

29.5

20.84

A2

γ-Himachalene

53111-25-4

C15 H24

24.975

18.89

A3

m-Cymene

535-77-3

C10 H14

10.518

6.62

13.77

26.17

A4

Linalyl propionate

144-39-8

C13 H22 O2

22.871

17.19

A5

1,2,4,5-Tetramethyl benzene

95-93-2

C10 H14

10.506

0.02

0.04

A6

Bornyl acetate

5655-61-8

C12 H20 O2

19.655

8.9

A7

γ-Selinene

515-17-3

C15 H24

25.04

12.74

A8

Isocaryophyllene

118-65-0

C15 H24

24.928

6.93

A9

trans-Caryophyllene

87-44-5

C15 H24

24.922

6.24

A10

α-Phellandrene

99-83-2

C10 H16

9.871

1.13

2.7

7.14

A11

Coumarin

91-64-5

C9 H6 O2

25.657

0.36

6.42

A12

γ-Gurjunene

22567-17-5

C15 H24

24.345

4.1

A13

Bicyclosesqui phellandrene

54324-03-7

C15 H24

27.384

1.51

6.13

A14

o-Cymene

527-84-4

C10 H14

10.413

3.94

1.61

0.05

A15

4-Nitrosotoluene

623-11-0

C7 H7 N O

27.561

4.63

A16

β-Sesquiphellandrene

20307-83-9

C15 H24

29.008

3.03

A17

Germacrene D

23986-74-5

C15 H24

27.347

3.42

0.17

A18

α-Ylangene

14912-44-8

C15 H24

23.212

0.13

-

A19

trans-α-Bergamotene

13474-59-4

C15 H24

27.915

2.93

-

-

A20

α-Caryophyllene

6753-98-6

C15 H24

26.287

-

3.03

2

A21

Neryl Acetate

141-12-8

C12 H20 O2

22.749

2.14

A22

α-Copaene

3856-25-5

C15 H24

23.203

2.86

A23

Benzofuran

271-89-6

C8 H6 O

25.585

0.07

A24

β-Phellandrene

555-10-2

C10 H16

10.551

1.31

A25

Neryl propionate

105-91-9

C13 H22 O2

31.034

1.27

0.04

A26

Neryl formate

2142-94-1

C11 H18 O2

29.051

1.1

A27

o-Acetyl-p-cresol

1450-72-2

C9 H10 O2

19.274

0.46

0.11

1.43

A28

(-)-Borneol

464-45-9

C10 H18 O

15.047

0.73

A29

2-Isopropyl-5-methyl-9-methylene-bicyclo [4.4.0]dec-1-ene

150320-52-8

C15 H24

24.346

0.67

A30

Geranyl isovalerate

109-20-6

C15 H26 O2

31.309

0.85

A31

Trigonelline

535-83-1

C7 H7 N O2

25.599

0.53

A32

4-Phenyl undecane

4536-86-1

C17 H28

28.752

0.62

A33

α-Muurolene

31983-22-9

C15 H24

30.246

0.01

A34

1,4-Cadinadiene

29837-12-5

C15 H24

23.99

0.32

0.13

A35

(-)-Clovene

469-92-1

C15 H24

24.13

0.32

A36

α-Cubebene

17699-14-8

C15 H24

22.138

0.47

A37

(E)-para-2,8-1-Menthadienol

7212-40-0

C10 H16 O

19.013

0.3

A38

Thymoquinone

490-91-5

C10 H12 O2

18.225

0.29

A39

Geranyl propionate

105-90-8

C13 H22 O2

31.295

0.25

A40

Citral

5392-40-5

C10 H16 O

17.972

0.08

0.23

A41

Rotundene

65128-08-7

C15 H24

24.116

0.2

A42

Hexanal

66-25-1

C6 H12 O

5.272

0.15

0.22

0.13

A43

β-Cubebene

13744-15-5

C15 H24

22.133

0.3

A44

Thymol

89-83-8

C10 H14 O

19.841

1.02

A45

(2E,6Z)-Nona-2,6-dienal

557-48-2

C9 H14 O

14.562

0.11

A46

Nerol

106-25-2

C10 H18 O

17.376

0.16

A47

(-)-Lavandulol

498-16-8

C10 H18 O

17.378

0.13

A48

(+/-)-β-trans-Bergamotene

55123-21-2

C15 H24

23.764

0.09

A49

3,4-Dimethylcyclopent-2-en-1-one

30434-64-1

C7 H10 O

15.06

0.07

A50

Geranyl formate

105-86-2

C11 H18 O2

22.34

0.08

0.04

A51

Cis-3-Hexenyl Butyrate

16491-36-4

C10 H18 O2

14.226

0.08

A52

2-Pentylfuran

3777-69-3

C9 H14 O

9.493

0.05

A53

Benzyl Benzoate

120-51-4

C14 H12 O2

37.73

0.01

A54

4-Thujanol

546-79-2

C10 H18 O

17.374

0.08

A55

Calamenene

483-77-2

C15 H22

41.825

0.07

A56

Melonal

106-72-9

C9 H16 O

6.51

12.45

A57

α-Amorphene

483-75-0

C15 H24

24.006

0.05

A58

1,3,8-p-Menthatriene

18368-95-1

C10 H14

10.865

0.02

0.06

A59

(E)-Sabinene hydrate

17699-16-0

C10 H18 O

17.37

0.05

A60

o-Cymen-5-ol

3228/2/2

C10 H14 O

19.608

0.05

A61

γ-Terpinene

99-85-4

C10 H16

11.419

0.03

0.04

A62

4-Ethenyl-1,2-dimethyl-benzene

27831-13-6

C10 H12

12.384

0.03

0.03

A63

β-Thujene

28634-89-1

C10 H16

9.043

0.02

0.01

A64

Isobutyric acid

79-31-2

C4 H8 O2

4.579

0.02

0.03

A65

1-Hexene

592-41-6

C6 H12

10.133

0.02

0.01

0.03

A66

α-Terpinene

99-86-5

C10 H16

10.197

0.01

0.01

A67

2,4,6-Octatrienal

17609-31-3

C8 H10 O

17.111

0.02

A68

β-Terpinene

99-84-3

C10 H16

11.426

0.02

A69

cis-3-Hexenyl acetate

3681-71-8

C8 H14 O2

9.94

0.02

A70

Dimethyl terephthalate

120-61-6

C10 H10 O4

25.38

0.01

A71

1-Phenylethanol

98-85-1

C8 H10 O

29.725

0.02

A72

Isoterpinolene

586-63-0

C10 H16

8.442

0.01

0.01

A73

Neryl isovalerate

3915-83-1

C15 H26 O2

23.526

0.01

A74

6-Hydroxykynurenic acid

3778-29-8

C10 H7 N O4

28.885

0.03

A75

Pentanal

110-62-3

C5 H10 O

2.724

0.01

0.01

A76

Tiglinic acid

13201-46-2

C5 H8 O2

7.354

0.01

A77

Phenylacetaldehyde

122-78-1

C8 H8 O

11.002

0.01

A78

Linalyl isobutyrate

78-35-3

C14 H24 O2

23.508

0.01

A79

p-Cymen-8-ol

1197-01-9

C10 H14 O

15.773

0.01

A80

Perillen

539-52-6

C10 H14 O

12.752

0.01

0.01

A81

3’-Hydroxyacetophenone

121-71-1

C8 H8 O2

21.797

0.01

A82

Angelic acid

565-63-9

C5 H8 O2

7.339

0.01

A83

Isovaleraldehyde

590-86-3

C5 H10 O

2.734

0.01

A84

Acetanisole

100-06-1

C9 H10 O2

20.269

0.003

A85

Isobutyraldehyde

78-84-2

C4 H8 O

1.958

0.01

A86

3-Buten-2-ol

598-32-3

C4 H8 O

3.21

0.01

A87

Phenoxyethanol

122-99-6

C8 H10 O2

17.116

0.01

A88

(Z)-γ-bisabolene

13062-00-5

C15 H24

25.584

7.04

5.76

0.4

A89

Himachala-2,4-diene

60909-27-5

C15 H24

22.171

6.74

A90

Lavandulyl caproate

59550-36-6

C16 H28 O2

27.77

4.97

3.54

A91

Longifolene-I2

1000162-76-7

C15 H24

22.973

4.45

A92

β-Bergamotene

1000425-19-8

C15 H24

23.762

0.06

A93

3,4-Decadiene

37050-04-7

C10 H18

6.516

0.04

0.12

A94

Benzoin ethyl ether

574-09-4

C16 H16 O2

31.851

0.03

A95

β-Copaene

18252-44-3

C15 H24

23.78

1.9

A96

Thymyl tiglate

101162-18-9

C15 H20 O2

32.381

3.24

A97

Neryl tiglate

93981-55-6

C15 H24 O2

34.605

1.6

A98

Nerolidol 2

1000285-43-6

C15 H26 O

30.522

0.08

A99

Geranyl tiglate

7785-33-3

C15 H24 O2

34.581

1.05

1.54

A100

(−)-β-Bourbonene

5208-59-3

C15 H24

23.557

0.15

Classify

Terpenes

   

60.02

49.58

53.5

Esters

   

19.05

20.94

10.84

Aromatics

   

10.62

15.49

26.91

Alcohols

   

1.03

0.02

0.32

Aldehydes

   

0.38

12.91

0.14

Ketones

   

0.54

0.47

7.86

Acids

   

0.02

0.03

0.04

Phenols

   

1.02

0

0.05

Other

   

0

0.56

0.34

  1. “–” means the presence of this volatile substance is not detected in this sample.