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Table 1 Identification of 36 differential ions with VIP > 1

From: From non-targeted to targeted GC–MS metabolomics strategy for identification of TCM preparations containing natural and artificial musk

No

Rt (min)

m/z

Identification

Formula

Match

VIP

Abundancea

AM

NM

1

6.09

85.10

2,6,10-trimethyltetradecane

C17H36

74.3

1.003

 +  + 

 +  + 

2

8.77

121.00

Ethylparaben

C9H10O3

96.2

1.799

 +  +  +  + 

3

9.03

223.20

P-ethoxybenzoic acid

C9H10O3

71.7

1.527

 +  + 

4

12.18

55.10

2-hexadecanol

C16H34O

72.7

1.454

 +  + 

5

12.98

149.10

Muscone

C16H30O

98.9

1.211

 +  + 

 +  + 

6

13.12

71.10

2-methylhexadecan-1-ol

C17H36O

76.0

1.445

 +  +  +  + 

 +  +  +  + 

7

14.26

174.10

Unknown

1.027

 + 

 +  + 

8

14.44

70.10

7-methyl-z-tetradecen-1-ol acetate

C17H32O2

78.1

1.373

 + 

9

15.47

59.10

Palmitic acid

C16H32O2

73.9

1.020

 +  + 

10

17.76

85.10

2-tetradecanol

C14H30O

76.0

1.144

 + 

11

18.9

98.10

L-ascorbic acid, Dihexadecanoate

C38H68O8

76.2

1.499

 +  + 

12

20.89

67.10

Linoleic acid ethyl ester

C20H36O2

84.7

1.551

 +  + 

13

21.51

59.10

Oleic acid

C18H34O2

72.7

1.173

 +  + 

 +  +  + 

14

21.80

88.00

Arachidic acid

C20H40O2

76.8

1.527

 +  + 

 + 

15

23.21

91.00

Unknown

1.490

 +  + 

16

23.51

218.20

Unknown

1.004

 + 

17

23.93

130.00

Unknown

1.185

 +  + 

18

24.55

270.20

3-deoxyestradiol

C18H24O

73.4

1.431

 + 

 +  + 

19

26.38

71.10

3-deoxyestradiol

C18H24O

74.6

1.225

 +  + 

20

26.56

71.10

Unknown

1.178

 + 

 +  + 

21

28.53

129.10

Glycidyl oleate

C21H38O3

76.8

1.161

 +  + 

22

29.31

288.20

Prasterone*

C19H28O2

89.3

1.331

 +  +  +  + 

 +  + 

23

29.33

290.30

Androsterone*

C19H30O2

91.3

1.721

 +  +  +  + 

 +  + 

24

29.39

107.10

3-hydroxy-5β-androst-2-en-17-one

C19H28O2

84.3

1.124

 +  +  +  + 

 +  + 

25

29.99

99.10

Unknown

1.097

 +  + 

26

30.02

71.10

Unknown

1.099

 +  +  + 

27

30.03

288.30

Androstanedione

C19H28O2

74.3

1.567

 +  + 

 + 

28

30.14

71.10

Unknown

1.555

 +  + 

29

30.56

117.00

Unknown

1.035

 +  + 

30

31.60

117.00

Unknown

1.027

 +  + 

 +  +  + 

31

32.53

99.10

Unknown

1.269

 +  +  + 

32

32.65

71.10

1,2-dipalmitoyl-sn-glycerol

C35H68O5

73.5

1.514

 +  +  + 

33

33.06

69.10

Unknown

1.343

 + 

 +  + 

34

33.27

155.10

Unknown

1.068

 +  + 

35

33.51

127.10

Unknown

1.058

 + 

 +  + 

36

33.65

135.10

Unknown

1.173

 + 

 + 

  1. aAbundance: peak abundances of EIC of differential ions in musk samples (AM and NM represented artificial musk and natural musk, respectively): “ − ”: No peaks were detected; “ + ”: 1000 ~ 10,000 counts; “ +  + ”: 10,000 ~ 100,000 counts; “ +  +  + ”: 100,000 ~ 1,000,000 counts; “ +  +  +  + ”: more than 1,000,000 counts. *: The identifications were confirmed with standard