Table 2 Compounds tentatively identified through PTR-Analysis.

From: Aromatic and proteomic analyses corroborate the distinction between Mediterranean landraces and modern varieties of durum wheat

#^a	Protonated theoretical m /z^b	Protonated chemical formula^c	Tentative identification^d	Reference^e
C1	27.022	C₂H₃⁺	Acetylene	36
C2	33.033	CH₅O⁺	Methanol	52, 53, 54
C3	39.020	C₃H₃⁺	Isoprene fragment	55
C4	41.038	C₃H₅⁺	Alkyl fragment	36, 52
C5	43.018	C₂H₃O⁺	Alkyl fragment	n. d.
C6	43.050	C₃H₇⁺	Alkyl fragment	52
C7	45.033	C₂H₅O⁺	Acetaldehyde	43, 52, 53, 56
C8	47.049	C₂H₇O⁺	Ethanol	52, 53, 56
C9	49.010	CH₅S⁺	Methanethiol	36
C10	57.033	C₃H₅O⁺	2-Propenal (acrolein)	36, 43
C11	57.070	C₄H₉⁺	Alkyl fragment (hexanol)	57
C12	59.049	C₃H₇O⁺	Acetone	33, 52, 53, 58
C13	61.028	C₂H₅O₂⁺	Acetates	52, 53
C14	63.027	C₂H₇S+	Dimethyl sulphide	n. d.
C15	69.069	C₅H₉⁺	Isoprene	52, 54, 58, 59
C16	71.049	C₄H₇O⁺	2-Butenal	36
C17	73.064	C₄H₉O⁺	2-Butanone	52, 56, 57, 60
C18	75.043	C₃H₇O₂⁺	Methyl acetate	53, 60
C19	77.041	C₃H₉S+	Propanethiol	n. d.
C20	79.054	C₆H₇⁺	Benzene	58
C21	81.069	C₆H₉⁺	Terpene fragment	53, 57
C22	83.085	C₆H₁₁⁺	C6 fragment (hexenals/hexenols)	43
C23	87.045	C₄H₇O₂⁺	2,3-Butanedione (diacetyl)	53, 60
C24	89.040	C₄H₉O₂⁺	Methyl propanoate	60
C25	91.054	C₄H₁₁S⁺	Diethyl sulphide	60
C26	93.069	C₇H₉⁺	Toluene	29, 52, 55, 56
C27	95.020	C₂H₆O₂S⁺	Methylsulphanylmethane	33
C28	105.069	C₈H₉⁺	Phenylethene (styrene)	60
C29	107.085	C₈H₁₁⁺	1,3-Dimethylbenzene (xylene)	29, 58
C30	109.078	C₆H₉N₂⁺	2,3-Dimethylpyrazine	33
C31	120.100	C₈H₉O⁺	Acetophenone	33, 59
C32	123.080	C₈H₁₁O⁺	2-Phenylethyl alcohol	n. d.

^aUnique code assigned to each compound. ^bTheoretical mass to charge ratio (m/z) found in literature or in PTR-TOF-MS manual. ^cCompound’s protonated chemical formula. ^dTentative identification based on spectral properties. ^eBibliographical reference. Compounds were reported in the text with non-protonated formula.

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Table 2 Compounds tentatively identified through PTR-Analysis.

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