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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