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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