Table II.

Putative identity of volatile metabolites present within the clusters obtained using HCA (Fig. 5)

Metabolites were identified by matching their mass spectra to the NIST library. RT, Retention time; specific ion (m/z), mass (m/z value) of a compound-specific molecular fragment; identity, putative identity, according to the highest NIST library match; NIST match, matching score (1,000 = 100% identical to the NIST library entry), (+) or (−) after the NIST match value (the NIST match was confirmed [+] or was not confirmed [−] by an authentic chemical standard injection); biochemical group, corresponding cluster in Figure 5.

Comp. No.Retention Time, minSpecific Ion, m/zIdentityNIST MatchBiochemical Group
121.55122Salicylaldehyde838 (+)a (corresponding to the clusters of Fig. 5)
223.0681Guaiacol924 (+)a
326.89120Methyl salicylate960 (+)a
429.32120Ethyl salicylate951a
531.90164Eugenol920 (+)a
610.7991Toluene953b
714.4591Ethylbenzene946 (+)b
815.61104Styrene964 (+)b
918.05911-Phenylpropane934b
1018.34106Benzaldehyde944 (+)b
1118.5594Phenol931 (+)b
1219.11118p-Methylstyrene705b
1319.24103Benzonitrile841 (+)b
1420.801172-Phenyl-3-buten-ol782b
1520.94108Benzyl alcohol942 (+)b
1621.43120Phenylacetaldehyde950 (+)b
1722.09107p-Cresol951 (+)b
1823.63105α-Phenylpropionaldehyde862b
1923.9591Phenylethanol944 (+)b
2024.82117Phenylacetonitrile856 (+)b
2125.6692β-Phenylpropionaldehyde876 (−)b
226.96443-Methylbutanal837 (+)c
237.21572-Methylbutanal887 (+)c
249.32433-Methylbutanol894 (+)c
259.50572-Methylbutanol922 (+)c
269.7742E-2-Methyl-2-butenal922c
2712.77603-Methylbutanoic acid922 (+)c
2815.85413-Methylbutanol nitrite835 (−)c
2916.3941Unknown, C5H9NO2-likec
3016.4246Unknown, C5H11NO2-likec
3121.04992-Izobutylthiazole902 (+)c
327.67571-Penten-3-ol903d
337.83551-Penten-3-one882 (+)d
348.1844n-Pentanal883 (+)d
358.37812-Ethylfuran934 (+)d
3610.2055E-2-Pentenal926d
3710.51421-Pentanol895 (+)d
3810.6557Z-2-Penten-1-ol891d
3911.7680Z-3-Hexenal847 (+)d
4011.8372Hexanal856 (+)d
4113.60412-Hexenal904d
4213.9098E-2-Hexenal944 (+)d
4313.9567Z-3-Hexenol899 (+)d
4414.36561-Hexenol932 (+)d
4515.7570Heptanal898 (+)d
4616.1381E,E-2,4-Hexadienal938 (+)d
4717.9141E-2-Heptenal895 (+)d
4819.26812-n-Pentylfuran925d
4919.4481E,E-2,4-Heptadienal721d
5018.99436-Methyl-5-hepten-2-one919 (+)f
5119.17956-Methyl-5-hepten-2-ol810f
5220.07435-Hexen-2-one, 5-methyl-3-methylene757f
5423.411096-Methyl-3,5-heptadien-2-one916f
5628.1069β-Citral906 (+)f
5728.9841α-Citral941 (+)f
5834.3643Geranyl acetone904 (+)f
5938.0669Pseudoionone711f
6020.9068Limonene621 (+)e
6122.4459Linalool oxide, Z-876 (+)e
6222.9959Linalool oxide, E-799 (+)e
6324.9193Ocimenol821e
6426.3943p-Cymen-8-ol863e
5526.51119Acetophenone, 4-methyl913 (+)e
6526.6959α-Terpineol889 (+)e
6629.92792-Caren-10-al718e
6722.0682α-Isophorone801 (−)g
5322.32105Acetophenone928 (+)g
6827.80152β-Cyclocitral878 (+)g
6932.82121β-Damascenone910g
7035.74177β-Ionone851 (+)g