A: Positive ion mode | |||||
---|---|---|---|---|---|
# | Obs. Mass ( m/z ) | Chemical Formula | Theor. Mass ( m/z ) | Δm (ppm) | Tentative Assignment* |
a1 | 104.107 | [C5H14NO]+ | 104.107 | 0.0 | choline |
a2 | 122.095 | [C8H11N + H]+ | 122.097 | 16.4 | phenethylamine |
a3 | 132.112 | [C5H13N3O + H]+ | 132.113 | 7.6 | N-carbamoylputrescine |
a4 | 138.091 | [C8H11NO + H]+ | 138.092 | 7.2 | tyramine |
a5 | 146.167 | [C7H19N3 + H]+ | 146.165 | 13.7 | spermidine |
a6 | 163.122 | [C10H14N2 + H]+ | 163.123 | 6.1 | nicotine or anabasine |
a7 | 192.172 | [C13H21N + H]+ | 192.175 | 15.6 | Â |
a8 | 219.027 | [C6H12O6 + K]+ | 219.027 | 0.0 | hexose |
a9 | 242.126 | [C9H15N5O3 + H]+ | 242.125 | 4.1 | tetrahydrobiopterin |
a10 | 251.221 | [C14H26N4 + H]+ | 251.223 | 8.0 | Â |
a11 | 266.185 | [C17H25N + H]+ | 266.186 | 3.8 | Â |
a12 | 269.170 | [C17H20N2O + H]+ | 269.165 | 15.8 | Â |
a13 | 281.140 | [C15H20O5 + H]+ | 281.138 | 6.0 | phaseic acid |
a14 | 311.221 | [C18H30O4 + H]+ | 311.221 | 0.0 | hydroperoxyoctadecatrienoic acid |
a15 | 318.153 | [C14H23NO7 + H]+ | 318.155 | 6.3 | glycosylated-retronecin or [tyramine + hexose]1 |
a16 | 325.236 | [C19H32O4 + H]+ | 325.237 | 3.1 | methyl-hydroperoxyoctadecatrienoate |
a17 | 343.186 | [C19H28O4 + Na]+ | 343.189 | 8.7 | Â |
a18 | 355.153 | [C19H24O5 + Na]+ | 355.152 | 2.8 | gibberellin 20 |
a19 | 361.211 | [C19H33ClO4 + H]+ | 361.215 | 10.0 | methyl-chloro-hydroperoxyoctadecatrienoate |
a20 | 381.079 | [C12H22O11 + K]+ | 381.080 | 2.6 | dihexose |
a21 | 399.085 | [C12H24O12 + K]+ | 399.091 | 15.0 | [hexose + hexose]1 |
a22 | 431.222 | [C23H30N2O6 + H]+ | 431.218 | 9.3 | Â |
B: Negative ion mode | |||||
# | Obs. Mass ( m/z ) | Chemical Formula | Theor. Mass ( m/z ) | Δm (ppm) | Tentative Assignment* |
b1 | 103.004 | [C3H4O4 - H]- | 103.004 | 0.1 | malonic acid |
b2 | 105.019 | [C3H6O4 - H]- | 105.019 | 2.2 | glyceric acid |
b3 | 127.016 | [C4H4N2O3 - H]- | 127.014 | 15.7 | Â |
b4 | 133.014 | [C4H6O5 - H]- | 133.014 | 1.3 | malic acid |
b5 | 135.029 | [C4H8O5 - H]- | 135.029 | 1.9 | threonate |
b6 | 146.046 | [C5H9NO4 - H]- | 146.045 | 3.0 | Â |
b7 | 173.008 | [C6H6O6 - H]- | 173.009 | 3.6 | dehydroascorbic acid |
b8 | 174.019 | [C6H7O6 - H]- | 174.017 | 11.5 | mono-dehydroascorbic acid |
b9 | 179.055 | [C6H12O6 - H]- | 179.055 | 1.6 | hexose |
b10 | 191.053 | [C7H12O6 - H]- | 191.056 | 16.6 | quinic acid |
b11 | 197.062 | [C13H10O2 - H]- | 197.060 | 10.3 | Â |
b12 | 215.031 | [C6H12O6 + Cl]- | 215.032 | 4.8 | hexose |
b13 | 225.057 | [C10H10O6 - H]- | 225.061 | 17.8 | chorismic acid |
b14 | 226.995 | [C6H8O7 + Cl]- | 226.996 | 1.8 | citric acid |
b15 | 239.073 | [C15H12O3 - H]- | 239.071 | 8.4 | Â |
b16 | 255.233 | [C16H32O2 - H]- | 255.232 | 3.0 | palmitic acid |
b17 | 267.071 | [C9H16O9 - H]- | 267.071 | 0.3 | Â |
b18 | 269.082 | [C16H1404 - H]- | 269.081 | 3.7 | Â |
b19 | 277.215 | [C18H30O2 - H]- | 277.217 | 6.7 | γ-linolenic acid |
b20 | 279.034 | [C13H12O5S - H]- | 279.033 | 1.8 | Â |
b21 | 279.231 | [C18H32O2 - H]- | 279.232 | 2.1 | α-linolenic acid |
b22 | 285.080 | [C16H14O5 - H]- | 285.076 | 14.8 | Â |
b23 | 297.045 | [C16H10O6 - H]- | 297.047 | 4.4 | Â |
b24 | 309.044 | [C17H10O6 - H]- | 309.040 | 12.2 | Â |
b25 | 310.147 | [C19H21NO3 - H]- | 310.144 | 8.4 | Â |
b26 | 313.075 | [C17H14O6 - H]- | 313.075 | 1.3 | Â |
b27 | 315.090 | [C17H16O6 - H]- | 315.090 | 0.9 | Â |
b28 | 325.044 | [C9H15N2O9P - H]- | 325.043 | 2.6 | Â |
b29 | 327.054 | [C17H12O7 - H]- | 327.051 | 8.7 | Â |
b30 | 353.088 | [C16H18O9 - H]- | 353.087 | 0.7 | chlorogenic acid |
b31 | 359.118 | [C12H24O12 - H]- | 359.119 | 2.8 | [hexose + hexose]1 |
b32 | 371.111 | [C20H20O7 - H]- | 371.113 | 5.8 | Â |
b33 | 377.083 | [C12H22O11 + Cl]- | 377.084 | 3.9 | dihexose |
b34 | 395.095 | [C12H24O12 + Cl]- | 395.095 | 0.8 | [hexose + hexose]1 |
b35 | 447.132 | [C22H24O8 - H]- | 447.129 | 8.4 | Â |
b36 | 457.278 | [C29H42O2 + Cl]- | 457.286 | 17.3 | Â |
b37 | 477.145 | [C16H30O16 - H]- | 477.145 | 0.5 | Â |