Peak no. | Identification | tR (min) | Molecular formular | Measured mass (m/z) | Theoretical mass (m/z) | Mass accuracy (ppm) | Ion type | MS/MS (m/z) |
---|---|---|---|---|---|---|---|---|
1 | Fructosea | 0.71 | C6H12O6 | 203.0522 | 203.0532 | − 4.92 | [M + Na]+ | 185[M+Na-H2O]+, 157[M+Na-CH2O2]+, 136[M+H-CHO2]+ |
2 | Sucrosea | 0.71 | C12H22O11 | 365.1048 | 365.1060 | − 3.29 | [M + Na]+ | 351[M+Na-CH2]+, 203[M+Na-C6H10O5]+ |
3 | (+)-Catechina | 3.33 | C15H14O6 | 291.0856 | 291.0863 | − 2.40 | [M + H]+ | 185[M+H-C3H6O4]+, 123[M+H-C12H8O]+ |
4 | Procyanidin B1 or B2a | 3.34 | C30H26O12 | 579.1484 | 579.1497 | − 2.24 | [M + H]+ | 409[M+H-C8H10O4]+, 309[M+H-C9H18O9]+, 123[M+H-C27H19O7]+ |
5 | B-type procyanidin trimera | 3.92 | C45H38O18 | 867.2116 | 867.2131 | − 1.73 | [M + H]+ | 579[M+H-C13H20O7]+, 439[M+H-C16H28O13]+, 377[M+H-C17H30O16]+, 344[M+H-C18H35O17]+, 123[M+H-C42H31O13]+ |
6 | Procyanidin B1 or B2a | 3.92 | C30H26O12 | 579.1487 | 579.1497 | − 1.73 | [M + H]+ | 439[M+H-C7H8O3]+, 344[M+H-C7H13O8]+, 289[M+H-C12H18O8]+ 123[M+H-C27H19O7]+ |
7 | B-type procyanidin tetramera | 4.10 | C60H50O24 | 1155.2741 | 1155.2765 | − 2.08 | [M + H]+ | 867[M+H-C8H18O9]+, 579[M+H-C22H40O17]+, 483[M+H-C45H20O7]+, 351[M+H-C46H28O14]+, 171[M+H-C52H40O20]+ |
8 | Cinnzeylanola | 4.67 | C20H32O7 | 407.2037 | 407.2046 | − 2.21 | [M + Na]+ | 349[M+H-C2H2O2]+, 331[M+H-C6H4]+, 123[M+H-C17H25O2]+ |
9 | Cinnacasside Ea | 5.20 | C25H38O11 | 537.2297 | 537.2312 | − 2.79 | [M + Na]+ | 303[M+H-C9H14O7]+, 123[M+H-C22H31O6]+ |
10 | Guiacola | 6.23 | C7H8O2 | 147.0438 | 147.0422 | 10.88 | [M + Na]+ | 118[M+Na-CHO]+, 103[M+Na-C2H4O]+ |
11 | Coumarinb | 6.23 | C9H6O2 | 147.0438 | 147.0440 | − 1.36 | [M + H]+ | 103[M+H–CO2]+, 91[M+H-C3H4O]+, 77[M+H-C3H2O2]+ 65[M+H-C4H2O2]+ |
12 | 2-Hydroxycinnamaldehydea | 6.40 | C9H8O2 | 149.0592 | 149.0597 | − 3.35 | [M + H]+ | 131[M+H-H2O]+, 121[M+H-CO]+, 103[M+H-CH2O2]+ 93[M+H-C3H4O]+, 91[M+H-C2H2O2]+, 77[M+H-C3H4O2]+ 65[M+H-C4H4O2]+, 55[M+H-C5H2O2]+ |
13 | Cinnamic acidb | 7.79 | C9H8O2 | 149.0595 | 149.0597 | − 1.34 | [M + H]+ | 131[M+H-H2O]+, 123[M+H-C2H2]+, 103[M+H-CH2O2]+ |
14 | (E)-Cinnamaldehydeb | 8.28 | C9H8O | 133.0647 | 133.0648 | − 0.75 | [M + H]+ | 115[M+H-H2O]+, 105[M+H-CO]+, 103[M+H-CH2O]+ 91[M+H-C2H2O]+, 79[M+H-C3H2O]+, 77[M+H-C3H4O]+ 55[M+H-C6H6]+ |
15 | Cinnamyl alcoholb | 9.39 | C9H10O | 135.0802 | 135.0804 | − 1.48 | [M + H]+ | 117[M+H-H2O]+, 91[M+H-C2H4O]+, 55[M+H-C6H8]+ |
16 | 2-Methoxycinnamaldehydeb | 9.39 | C10H10O2 | 163.0750 | 163.0754 | − 2.45 | [M + H]+ | 145[M+H-H2O]+, 135[M+H-CO]+, 115[M+H-CH5O2]+ 107[M+H-C3H4O]+, 105[M+H-C2H2O2]+, 91[M+H-C3H4O2]+ 79[M+H-C4H4O2]+, 77[M+H-C4H6O2]+, 57[M+H-C7H6O]+ 55[M+H-C7H8O]+ |
17 | Unknown | 13.00 | C15H24O2 | 237.1829 | 237.1849 | − 8.43 | [M + H]+ | 71[M+H-C10H13O2]+, 81[M+H-C11H8O]+, 89[M+H-C10H12O]+ 93[M+H-C10H8O]+, 105[M+H-C9H8O]+, 149[M + H-C4H8O2]+ 219[M+H-H2O]+ |
18 | Dehydro-sesquiterpene oxidea | 16.56 | C15H22O | 219.1741 | 219.1743 | − 0.91 | [M + H]+ | 150[M+H-C4H5O]+, 135[M+H-C5H8O]+, 121[M+H-C6H10O]+ |
19 | Dehydro-sesquiterpenea | 18.54 | C15H22 | 203.1791 | 203.1794 | − 1.48 | [M + H]+ | 185[M+Na-C3H5]+, 150[M+H-C4H5]+, 136[M+H-C5H7]+ 123[M+H-C6H8]+, 103[M+H-C7H16]+ |