Table 2. Identification mode, fragment ion m/z with the highest abundance match percentage to the NIST library and the frequency of occurrence of the identified metabolites in patients and normal controls.
Frequency of occurrence (%)
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Metabolites | IDa | m/z | Match per cent | Colorectal | Leukaemia | Lymphoma | Control |
Methanethiolb | MS | 47 | 80 | 100.0c | 100.0 | 100.0 | 100.0 |
Furanb | St, MS | 68 | 91 | 100.0 | 100.0 | 100.0 | 100.0 |
Acetoneb | St, MS | 43 | 80 | 100.0 | 100.0 | 100.0 | 100.0 |
2-Methylfuranb | MS | 82 | 87 | 100.0 | 100.0 | 100.0 | 100.0 |
Ethyl acetate | St, MS | 43 | 85 | 33.3 | 71.4 | 71.4 | 71.4 |
2-Butanoneb | St, MS | 43 | 82 | 100.0 | 100.0 | 100.0 | 100.0 |
2-Methyl-butanal | MS | 57 | 87 | 33.3 | 42.9 | 57.1 | 71.4 |
3-Methyl-butanal | St, MS | 44 | 81 | 33.3 | 7.1 | 14.3 | 28.6 |
2,5-Dimethyl-furan | MS | 96 | 85 | 91.7 | 100.0 | 100.0 | 100.0 |
2-Pentanoneb | St, MS | 43 | 86 | 100.0 | 100.0 | 100.0 | 100.0 |
Methyl isobutyl ketone | St, MS | 43 | 93 | 41.7 | 71.4 | 71.4 | 100.0 |
Toluene | St, MS | 91 | 86 | 91.7 | 100.0 | 85.7 | 100.0 |
1-(2-furanyl)ethanoneb | St, MS | 95 | 80 | 100.0 | 100.0 | 100.0 | 100.0 |
Dimethyl disulphideb | St, MS | 94 | 97 | 100.0 | 100.0 | 100.0 | 100.0 |
3-Hexanoneb | St, MS | 43 | 84 | 100.0 | 100.0 | 100.0 | 100.0 |
Hexanalb | St, MS | 44 | 90 | 100.0 | 100.0 | 100.0 | 100.0 |
Geraniol oxide | MS | 139 | 90 | 41.7 | 57.1 | 57.1 | 90.5 |
4-Heptanoneb | St, MS | 71 | 91 | 100.0 | 100.0 | 100.0 | 100.0 |
p-Xylene | MS | 91 | 88 | 16.7 | 21.4 | 42.9 | NF |
3-Heptanone | St, MS | 57 | 89 | NF | NF | 57.1 | 95.2 |
α-Terpinene | St, MS | 121 | 95 | 75.0 | 85.7 | 71.4 | 52.4 |
1,4-Cineol | St, MS | 111 | 87 | 58.3 | 78.6 | 85.7 | 61.9 |
Limonene | St, MS | 68 | 84 | 33.3 | 57.1 | 57.1 | 28.6 |
2-Heptanone | St, MS | 43 | 83 | 91.7 | 92.9 | 85.7 | 100.0 |
Heptanal | St, MS | 44 | 80 | 91.7 | NF | 14.3 | 95.2 |
4-Methyl-2-heptanone | MS | 43 | 80 | 84.0 | NF | NF | 19.4 |
γ-Terpinene | St, MS | 93 | 89 | 58.3 | 92.9 | 100.0 | 57.1 |
m-Cymeneb | MS | 119 | 97 | 100.0 | 100.0 | 100.0 | 100.0 |
2,2,6-Trimethyl-cyclohexanone | MS | 82 | 88 | 41.7 | 71.4 | 42.9 | 76.2 |
2-Methoxythiophene | MS | 114 | 89 | 100.0 | 92.9 | 100.0 | 100.0 |
1,2,4-Trimethylbenzene | MS | 105 | 90 | 83.3 | 85.7 | 100.0 | 95.2 |
Dimethyl trisulphide | St, MS | 126 | 91 | 83.3 | 100.0 | 100.0 | 100.0 |
2-Methyl-5-(methylthio)furan | MS | 128 | 91 | 91.7 | 92.9 | 85.7 | 100.0 |
Nonanal | St, MS | 57 | 80 | 83.3 | 100.0 | 85.7 | 100.0 |
1,2,3,4-Tetrahydro-1,5,7-trimethyl-naphthalene | MS | 159 | 90 | 66.7 | 71.4 | 85.7 | 81.0 |
p-Cymene | MS | 132 | 97 | 91.7 | 100.0 | 100.0 | 100.0 |
Linalyl oxide | MS | 59 | 82 | 83.3 | 92.9 | 100.0 | 90.5 |
Dihydrolinalool | MS | 73 | 84 | 16.7 | 28.6 | 57.1 | 76.2 |
Acetic acidb | St, MS | 43 | 90 | 100.0 | 100.0 | 100.0 | 100.0 |
Furfural | St, MS | 96 | 91 | 100.0 | 92.9 | 100.0 | 100.0 |
2,6-Dimethyl-7-octen-2-ol | St, MS | 59 | 90 | 91.7 | 100.0 | 100.0 | 100.0 |
1,2,3,4-Tetramethyl-benzene | MS | 119 | 80 | 50.0 | 28.6 | 57.1 | 66.7 |
Decanal | St, MS | 57 | 86 | 58.3 | 85.7 | 71.4 | 100.0 |
Bornylene | MS | 93 | 96 | 83.3 | 85.7 | 85.7 | 71.4 |
Vitispirane Ib | MS | 192 | 82 | 100.0 | 100.0 | 100.0 | 100.0 |
Vitispirane IIb | MS | 192 | 85 | 100.0 | 100.0 | 100.0 | 100.0 |
1,2,3,4-Tetrahydro-1,1,6-trimethyl-naphthalene | MS | 159 | 92 | 91.7 | 92.9 | 100.0 | 100.0 |
1-Octanol | St, MS | 56 | 90 | 91.7 | 85.7 | 71.4 | 100.0 |
Menthol | MS | 71 | 94 | 83.3 | 85.7 | 57.1 | 71.4 |
2-Furanmethanol | St, MS | 98 | 80 | 83.3 | 78.6 | 57.1 | 85.7 |
2-Methyl butanoic acid | St, MS | 74 | 83 | 91.7 | 92.9 | 100.0 | 81.0 |
Anisole | MS | 134 | 95 | 83.3 | 85.7 | 71.4 | 71.4 |
(+)-4-Carene | MS | 93 | 80 | 58.3 | 64.3 | 28.6 | 71.4 |
2-Methyl-3-phenyl-2-propenal | St, MS | 145 | 80 | 91.7 | 85.7 | 100.0 | 100.0 |
4-(1-Methylethyl)-1-cyclohexene-4-carboxaldehyde | MS | 109 | 85 | 41.7 | 42.9 | 57.1 | 19.0 |
3-Carvomenthenone | MS | 82 | 80 | 33.3 | 42.9 | 28.6 | 33.3 |
D-Carvone | MS | 82 | 80 | 66.7 | 57.1 | 57.1 | 52.4 |
1,2-Dihydro-1,1,6-trimethyl-naphthaleneb | St, MS | 157 | 97 | 100.0 | 100.0 | 100.0 | 100.0 |
1-(4-Methylphenyl)ethanone | MS | 119 | 94 | 33.3 | 28.6 | 14.3 | 14.3 |
1-Decanol | MS | 56 | 88 | 25.0 | 28.6 | 14.3 | 0.0 |
4-(1-methylethyl)-benzaldehyde | MS | 133 | 84 | 58.3 | 14.3 | 57.1 | 9.5 |
3,4-Dimethyl-benzaldehydeb | MS | 133 | 95 | 100.0 | 100.0 | 100.0 | 100.0 |
β-Damascenoneb | St, MS | 69 | 86 | 100.0 | 100.0 | 100.0 | 100.0 |
p-Cymene-8-ol | MS | 43 | 90 | 66.7 | 85.7 | 100.0 | 100.0 |
2-Methoxy-phenol | St, MS | 109 | 80 | 91.7 | 92.9 | 100.0 | 66.7 |
2,7-Dimethyl-quinoline | St, MS | 157 | 85 | 83.3 | 85.7 | 85.7 | 85.7 |
Hexanoic acid | St, MS | 60 | 90 | 50.0 | 50.0 | 71.4 | 90.5 |
1-Dodecanol | MS | 55 | 89 | 8.3 | 7.1 | 14.3 | NF |
2,6-Dimethyl-naphthalene | MS | 156 | 98 | 100.0 | 92.9 | 71.4 | 76.2 |
1-Ethyl-3,5-diisopropyl-benzene | MS | 175 | 88 | 100.0 | 100.0 | 100.0 | NF |
Phenolb | St, MS | 94 | 91 | 100.0 | 100.0 | 100.0 | 100.0 |
Eugenol | St, MS | 164 | 92 | 33.3 | 28.6 | NF | NF |
Octanoic acid | St, MS | 60 | 83 | 91.7 | 85.7 | 85.7 | 95.2 |
4-Methyl-phenol | St, MS | 107 | 90 | 100.0 | 100.0 | 85.7 | 95.2 |
Hexadecanal | MS | 57 | 96 | 33.3 | NF | 28.6 | NF |
1,4,5-Trimethyl-naphthalene | MS | 155 | 86 | 66.7 | 78.6 | 71.4 | 57.1 |
2-Methoxy-4-vinylphenol | St, MS | 135 | 80 | 33.3 | 42.9 | 28.6 | 52.4 |
Decanoic acid | St, MS | 60 | 80 | 66.7 | 71.4 | 71.4 | 100.0 |
p-Tert-butyl-phenolb | MS | 135 | 96 | 100.0 | 100.0 | 100.0 | 100.0 |
2,4-Bis(1,1-dimethylethyl)-phenol | MS | 191 | 95 | 100.0 | 92.9 | 85.7 | 100.0 |
Benzenecarboxilic acid | St, MS | 105 | 90 | 58.3 | 64.3 | 71.4 | 85.7 |
Indole | MS | 117 | 88 | 100.0 | 100.0 | 100.0 | 100.0 |
Abbreviation: NF= not found.
Metabolite identification using standard compound (st) or mass spectra of the NIST library search (MS).
Metabolites identified in all 54 studied subject.
Means that the metabolite was identified in all subjects of the corresponding group.