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 /zb Protonated chemical formulac Tentative identificationd Referencee
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.
  1. 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.