Table 3.
Chemical compounds identified or tentatively identified by UPLC-PDA-MS.
| m/z expected | m/z calculated | Ionization Mode |
Error (ppm) | Molecular formula | Proposed compound | Reference |
|---|---|---|---|---|---|---|
| 181.0720 | 181.0733 | M + H | 5.5 | C7H8N4O2 | Theobromine | (Pagliari et al., 2022; Greño et al., 2022) |
| 195.0877 | 195.0888 | M + H | 5.9 | C8H10N4O2 | Caffeine | Pagliari et al. (2022) |
| 263.0636 | M + H | Unknown | ||||
| 279.0407 | M + H | Unknown | ||||
| 297.0509 | M + H | Unknown | ||||
| 305.0695 | 305.0699 | M-H | −0.57 | C12H18O7S | Hydroxy-jasmonic acid sulfate | Greño et al. (2022) |
| 327.0510 | 327.0517 | M-H | −2.06 | C17H12O7 | Unknown | |
| 399.0838 | 399.0835 | M + H | 0.78 | C28H14OS | Unknown | |
| 563.1732 | M + H | Unknown | ||||
| 579.1497 | 579.1486 | M + H | 1.90 | C30H26O12 | Procyanidin B | (Pagliari et al., 2022; Alves et al., 2023) |
| 601.1188 | 601.1183 | M + H | 0.83 | C28H24O15 | Cyanidin-3-O(2″galloyl)-galactoside | Alves et al. (2023) |
| 617.0954 | M + H | Unknown | ||||
| 467.1195 | 467.1214 | M-H | −4.07 | C21H24O12 | Unknown |