Table 2.
Tentatively identified compounds in FLH extract by UPLC-Q-Orbitrap-ESI-MS/MS analysis in negative and positive ionization modes.
| tR (min) a | Adducts | Precursor m/z | Δm/z ppm b | Exact mass (Da) | Molecular formula | Tentative identity |
|---|---|---|---|---|---|---|
| 2.57 | [M-H]− | 169.013 | 4.96 | 170.022 | C7H6O5 | Gallic acid |
| 10.15 | [M-H]− | 179.035 | 4.53 | 180.042 | C9H8O4 | Caffeic acid |
| 14.54 | [M-H]− | 163.040 | 6.16 | 164.047 | C9H8O3 | p-Coumaric acid |
| 17.38 | [M-H]− | 163.040 | 6.75 | 164.047 | C9H8O3 | o-Coumaric acid |
| 19.27 | [M-H]−/[M + H]+ | 593.151/595.166 | 0.10/1.33 | 594.158 | C27H30O15 | Kaempferol 7-O-neohesperidoside |
| 19.67 | [M-H]−/[M + H]+ | 563.141/565.155 | 0.02/1.36 | 564.148 | C26H28O14 | Kaempferol 3-O-rhamnoside 7-O-xyloside |
| 20.51 | [M-H]−/[M + H]+ | 577.176/579.170 | 1.17/1.82 | 578.158 | C27H30O14 | Kaempferol 3,7-di-O-rhamnoside |
| 21.00 | [M-H]− | 447.093 | 0.03 | 448.101 | C21H20O11 | Kaempferol 3-O-glucoside |
| 22.39 | [M-H]− | 431.098 | 0.62 | 432.106 | C21H20O10 | Kaempferol 3-O-rhamnoside |
| 24.17 | [M-H]−/[M + H]+ | 431.098 | 0.69/1.68 | 432.106 | C21H20O10 | Kaempferol 7-O-rhamnoside |
| 25.27 | [M + H]+ | 287.055 | 0.98 | 286.048 | C15H10O6 | Datiscetin |
| 25.91 | [M-H]−/[M + H]+ | 285.040/287.055 | 0.49/1.34 | 286.048 | C15H10O6 | Kaempferol |
a
Retention time. Only the predefined confidence threshold of ID score ≥ 0.7 was retained. b Δm/z ppm was calculated from unrounded observed m/z values using full software precision, whereas the m/z values reported in the table were rounded to three decimal places; Δppm was calculated as follows: Δppm = (observed m/z − calculated m/z)/calculated m/z × 106.