RT (min.) Name Molecule Structure Possible Origin QF % in Sick (N=17) %in Healthy (N=9)
6.36 2,7-Dimethyloxepin image Metabolite of o-Xylene [62] De-aromatization of o‐Xylene by P450BM3 (CYP102A1).  96 0 78
7.2 1-Butene, 4-isothiocyanato- image   87 0 33
7.44 Unknown       100 89
7.88 p-Cymene image Food origin [63] 95 18 67
8 D-Limonene image Scent ingredient in perfumes, food and detergents.
Cancer protection [64] 		96 71 89
8.64 Unknown       17 56
9 β-Linalool image flavor and fragrance compound 96 47 33
10.32 Creosol image Environment (smoking) [65] 96 59 89
10.64 3-Octanol, 3,7-dimethyl-, acetate image   80 12 22
11 (-)-Carvone image Mint scent 97 82 78
  D-(+)-Carvone image Kummel scent 96    
  Carvone image   93    
13.28 Unknown       88 100
13.36 ButylatedHydroxytoluene image flavor and fragrance compound 91 59 56
13.44 2,5-Cyclohexadiene-1,4-dione, 2,6-bis(1,1-dimethylethyl)- image   90 29 89
15.32 Cyclopentaneacetic acid, 3-oxo-2-pentyl-, methyl ester image Jasmine scent ingredient 91 82 89
22.16 Tetracosane image   97 18 11
  Octadecane image   95    
Table 3: List of potential biomarkers that contributed to sample identification of the healthy women according to ANN analysis.