Table 2.
Group | Peak | Closest compound | Formula | Molecular weight | Characteristic fragments | Spectra similarity (%)a |
---|---|---|---|---|---|---|
Acids | 3 | 2-Butenoic acid | C4H6O2 | 86 | 86, 69, 57, 53, 49, 45 | 91 |
4 | Valeric acid | C5H10O2 | 102 | 73, 60, 55, 45, 43, 42, 41, 39 | 83 | |
6 | 2-Pentenoic acid | C5H8O2 | 100 | 100, 55, 57, 45, 43, 41, 39 | 90 | |
15 | Nonanoic acid | C9H18O2 | 158 | 129, 115, 98, 73, 60, 55 | 80 | |
22 | n-Hexadecanoic acid | C16H32O2 | 256 | 256, 213, 129, 73, 43 | 98 | |
21 | 9-Hexadecenoic acid | C16H30O2 | 254 | 254, 236, 97, 83, 69, 55, 41 | 96 | |
Esters | 2 | Methyl thiocyanate | C2H3NS | 73 | 73, 58, 49, 47, 45 | 90 |
7 | Cyclohexyl isocyanate | C7H11NO | 125 | 125, 97, 82, 67, 41 | 93 | |
13 | Cyclohexyl isothiocyanate | C7H11NS | 141 | 141, 83, 55 | 87 | |
24 | Linoleic acid ethyl ester | C20H36 O2 | 308 | 308, 263, 123, 109, 95, 81, 67, 55, 41 | 99 | |
Ketones | 5 | 2-Heptanone | C7H14O | 114 | 114, 99, 71, 58, 43, 39 | 80 |
14 | 1-(4-Ethylphenyl)-ethanone | C10H12O | 148 | 148, 133, 105, | 97 | |
Aldehydes | 1 | 3-Methyl butyraldehyde | C5H10O | 86 | 86, 71, 58, 55, 44, 41, 38 | 86 |
10 | Nonanal | C9H18O | 142 | 124, 119, 98, 82, 57, 41 | 80 | |
Nitrogen-containing compounds | 12 | Benzothiazole | C7H5NS | 135 | 135, 108, 91 | 83 |
19 | 2-(Methylthio)benzothiazole | C8H7NS2 | 181 | 181, 148, 136, 108, 69 | 95 | |
26 | 9-Octadecenamide | C18H35NO | 281 | 281, 126, 98, 72, 59, 41 | 99 | |
Alkanes | 8 | Decane | C10H22 | 142 | 142, 113, 85, 71, 57, 43 | 94 |
9 | Undecane | C11H24 | 156 | 156, 85, 71, 57, 43, 39 | 90 | |
11 | Dodecane | C12H26 | 170 | 170, 85, 71, 57, 43, 39 | 94 | |
16 | Tetradecane | C14H30 | 198 | 198, 155, 85, 71, 57, 43 | 96 | |
18 | Hexadecane | C16H34 | 226 | 226, 85, 71, 57, 43 | 87 | |
20 | Octadecane | C18H38 | 254 | 254, 99, 85, 71, 57, 43 | 98 | |
23 | Eicosane | C20H42 | 282 | 282, 99, 85, 71, 57 | 98 | |
25 | 1-Docosene | C22H44 | 308 | 125, 111, 97, 83, 69, 55, 43 | 99 | |
Indoles | 17 | 4-Methoxyindole | C9H9NO | 147 | 147, 132, 104 | 94 |
aSpectra similarity compared with mass spectrum of the reference compounds stored in Wiley71.1 (%).