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 (%)
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.

^aMetabolite identification using standard compound (st) or mass spectra of the NIST library search (MS).

^bMetabolites identified in all 54 studied subject.

^cMeans that the metabolite was identified in all subjects of the corresponding group.