Name of the volatile organic metabolite (VOM) | CAS-number | Chemical formula | tR [mins] | m/z | frequency [%] | ||
---|---|---|---|---|---|---|---|
HNSCC | Healthy | ||||||
1 | Furan | 110–00-9 | C4H4O | 5.53 | 68 | 100 | 100 |
2 | Propanal | 123–38-6 | C3H6O | 5.65 | 58 | 100 | 100 |
3 | Acetone | 67–64-1 | C3H6O | 5.90 | 43 | 100 | 100 |
4 | 3-Pentanol | 584–02-1 | C5H12O | 5.97 | 59 | 100 | 92.7 |
5 | 1-Propanol | 71–23-8 | C3H8O | 7.21 | 31 | 98.1 | 93.9 |
6 | 2-Methylfuran | 534–22-5 | C5H6O | 7.46 | 82 | 100 | 100 |
7 | 3-Methylfuran | 930–27-8 | C5H6O | 7.74 | 82 | 100 | 100 |
8 | 2-Butanone | 78–93-3 | C4H8O | 7.84 | 43 | 100 | 100 |
9 | 2-Methylbut-3-en-2-ol | 115–18-4 | C5H10O | 8.24 | 71 | 100 | 100 |
10 | Acetic acid | 64–19-7 | C2H4O2 | 8.69 | 43 | 100 | 100 |
11 | Benzene | 71–43-2 | C6H6 | 9.00 | 78 | 100 | 100 |
12 | 3-Methylbutanal | 590–86-3 | C5H10O | 9.16 | 44 | 98.1 | 100 |
13 | Thiophene | 110–02-1 | C4H4S | 9.20 | 84 | 98.1 | 97.6 |
14 | 2-Methylbutanal | 96–17-3 | C5H10O | 9.37 | 41 | 100 | 100 |
15 | 2-Ethylfuran | 3208–16-0 | C6H8O | 9.64 | 81 | 100 | 100 |
16 | 2,5-Dimethylfuran | 625–86-5 | C6H8O | 9.84 | 96 | 100 | 100 |
17 | 2-Pentanone | 107–87-9 | C5H10O | 10.04 | 43 | 100 | 100 |
18 | 2,4-Dimethylfuran | 3710–43-8 | C6H8O | 10.15 | 96 | 98.1 | 100 |
19 | Methyl methacrylate | 80–62-6 | C5H8O2 | 10.23 | 55 | 100 | 100 |
20 | 2-Ethenylfuran | 1487–18-9 | C6H6O | 10.65 | 105 | 100 | 100 |
21 | Tetrahydro-2,2,5,5-tetramethylfuran | 15,045–43-9 | C8H16O | 11.48 | 43 | 100 | 100 |
22 | Dimethyl disulfide | 624–92-0 | C2H6S2 | 11.56 | 94 | 100 | 100 |
23 | 3-Methyl-2-pentanone | 565–61-7 | C6H12O | 11.99 | 43 | 100 | 100 |
24 | Toluene | 108–88-3 | C7H8 | 12.01 | 91 | 100 | 100 |
25 | 2-Methylthiophene | 554–14-3 | C5H6S | 12.23 | 97 | 100 | 98.8 |
26 | 2-Ethyl-5-methylfuran | 1703–52-2 | C7H10O | 12.53 | 95 | 100 | 100 |
27 | 3-Hexanone | 589–38-8 | C6H12O | 12.93 | 43 | 100 | 100 |
28 | 2,3,5-Trimethylfuran | 10,504–04-8 | C7H10O | 13.12 | 43 | 100 | 100 |
29 | 2-Hexanone | 591–78-6 | C6H12O | 13.20 | 43 | 100 | 100 |
30 | Hexanal | 66–25-1 | C6H12O | 13.47 | 44 | 100 | 100 |
31 | m-Cresol | 108–39-4 | C7H8O | 14.01 | 108 | 100 | 100 |
32 | 2-Acetyl-5-methylfuran | 1193–79-9 | C7H8O2 | 14.31 | 109 | 100 | 100 |
33 | 5-Methyl-3-hexanone | 623–56-3 | C7H14O | 14.71 | 57 | 100 | 100 |
34 | 4-Methyl-3-hexanone | 17,042–16-9 | C7H14O | 14.94 | 57 | 100 | 100 |
35 | Ethylbenzene | 100–41-4 | C8H10 | 15.38 | 91 | 100 | 100 |
36 | 2-Hexenal | 6728–26-3 | C6H10O | 15.90 | 41 | 100 | 100 |
37 | 4-Heptanone | 123–19-3 | C7H14O | 16.19 | 43 | 100 | 100 |
38 | 2-Methylbutanoic acid | 116–53-0 | C5H10O2 | 16.41 | 74 | 100 | 100 |
39 | 3-Heptanone | 106–35-4 | C7H14O | 14.74 | 57 | 100 | 100 |
40 | Styrene | 100–42-5 | C8H8 | 16.85 | 104 | 100 | 100 |
41 | 2-Heptanone | 110–43-0 | C7H14O | 17.05 | 43 | 100 | 100 |
42 | Heptanal | 111–71-7 | C7H14O | 17.43 | 70 | 100 | 98.8 |
43 | 4-Methyl-2-heptanone | 6137–06-0 | C8H16O | 19.00 | 43 | 100 | 100 |
44 | 3-Methyl-2-heptanone | 2371–19-9 | C8H16O | 19.25 | 43 | 100 | 100 |
45 | 2-Ethenyltetrahydro-2,6,6-trimethyl-(2H)-pyran | 7392–19-0 | C10H18O | 19.45 | 139 | 100 | 100 |
46 | 2-Methyl-5-(methylthio)-furan | 13,678–59-6 | C6H8OS | 20.19 | 128 | 100 | 100 |
47 | Dimethyl trisulfide | 3658–80-8 | C2H6S3 | 20.61 | 126 | 100 | 100 |
48 | Benzaldehyde | 100–52-7 | C7H6O | 20.95 | 77 | 100 | 100 |
49 | Terpinolen | 586–62-9 | C10H16 | 21.35 | 93 | 98.1 | 100 |
50 | 1,4-Cineole | 470–67-7 | C10H18O | 21.42 | 43 | 100 | 100 |
51 | Octanal | 124–13-0 | C8H16O | 21.61 | 43 | 100 | 100 |
52 | D-Limonene | 5989–27-5 | C10H16 | 21.79 | 68 | 98.1 | 100 |
53 | o-Cymol | 527–84-4 | C10H14 | 21.93 | 119 | 100 | 100 |
54 | 1,3,5-Trimethylbenzene | 108–67-8 | C9H12 | 22.21 | 105 | 100 | 100 |
55 | Dihydro-5-methyl-2(3H)-furanone | 108–29-2 | C5H8O2 | 22.29 | 56 | 98.1 | 98.8 |
56 | 1,8-Cineole | 470–82-6 | C10H18O | 22.34 | 43 | 100 | 100 |
57 | Tetrahydro-2,2-dimethyl-5-(1-methyl-1-propenyl)furan | 7416–35-5 | C10H18O | 22.60 | 43 | 100 | 100 |
58 | Phenol | 108–95-2 | C6H6O | 23.42 | 94 | 100 | 100 |
59 | 2,6-Dimethyl-7-octen-2-ol | 18,479–58-8 | C10H20O | 24.13 | 59 | 100 | 100 |
60 | Benzyl alcohol | 100–51-6 | C7H8O | 24.50 | 108 | 100 | 100 |
61 | Dehydro-p-cymol | 1195–32-0 | C10H12 | 24.63 | 117 | 100 | 100 |
62 | Tetrahydrolinalool | 78–69-3 | C10H22O | 25.06 | 73 | 92.5 | 96.3 |
63 | Linalool | 78–70-6 | C10H18O | 25.30 | 71 | 100 | 100 |
64 | Nonanal | 124–19-6 | C9H18O | 25.45 | 57 | 100 | 100 |
65 | 3,4-Dimethyl-2,5-furandione | 766–39-2 | C6H6O3 | 25.70 | 39 | 100 | 100 |
66 | 4-Tolualdehyde | 104–87-0 | C8H8O | 25.81 | 91 | 100 | 100 |
67 | p-Cresol | 106–44-5 | C7H8O | 26.63 | 107 | 100 | 100 |
68 | ± − 4-Acetyl-1-methylcyclohexene | 70,286–20-3 | C9H14O | 27.13 | 43 | 100 | 100 |
69 | 1-(1,4-dimethyl-3-cyclohexen-1-yl)-ethanone | 43,219–68-7 | C10H16O | 27.74 | 109 | 98.1 | 100 |
70 | Camphor | 76–22-2 | C10H16O | 28.20 | 95 | 100 | 97.6 |
71 | 4-Terpineol | 562–74-3 | C10H18O | 28.43 | 71 | 98.1 | 100 |
72 | α-Terpineol | 98–55-5 | C10H18O | 29.07 | 59 | 100 | 100 |
73 | 1,3-Di-tert-butyl-benzene | 1014–60-4 | C14H22 | 29.80 | 175 | 100 | 100 |
74 | DL-Carvone | 99–49-0 | C10H14O | 31.16 | 82 | 100 | 100 |
75 | 4-tert-Butyl-2-chlorophenol | 98–28-2 | C10H13ClO | 33.49 | 169 | 100 | 100 |
76 | 4-tert-Butylphenol | 98–54-4 | C10H14O | 33.57 | 135 | 100 | 100 |
77 | 1,2-Dihydro-1,1,6-trimethylnaphthalene | 30,364–38-6 | C13H16 | 33.82 | 157 | 100 | 100 |
78 | β-Damascenone | 23,726–93-4 | C13H18O | 35.03 | 69 | 100 | 100 |
79 | 7,8-Dihydro-α-ionone | 31,499–72-6 | C13H22O | 36.00 | 136 | 96.2 | 100 |
80 | 3,4-Dehydro-β-ionone | 1203–08-3 | C13H18O | 36.77 | 43 | 100 | 100 |
81 | α-Calacorene | 21,391–99-1 | C15H20 | 38.86 | 157 | 100 | 100 |