Skip to main content

Table 2 List of the identified VOM using the NIST 08 spectra library

From: The volatilome – investigation of volatile organic metabolites (VOM) as potential tumor markers in patients with head and neck squamous cell carcinoma (HNSCC)

  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