Table 1.
Retention time (Rt, in minutes), maximum absorbance (λmax), m/z detected and m/z expected in negative ionization mode, elemental formula, putative identification, main fragments (ms/ms).
| Rt (min) |
λ Max (nm) |
m/z (-) Detected |
m/z (-) Expected |
Elemental Formula | Putative Identification | ms/ms Fragments |
|---|---|---|---|---|---|---|
| 4.64 | 284.53; 355 | 463.088 | 463.088 | C21H20O12 | Quercetin-O-hexoside | 301.034 |
| 4.64 | 284.53; 355 | 465.103 | 465.103 | C21H22O12 | Dihydroquercetin-O-hexoside (taxifolin-O-hexoside) |
285.036; 303.050 |
| 4.73 | 249.53; 355.53 | 625.140 | 625.140 | C27H30O17 | Quercetin-O-dihexoside | 301.034 |
| 4.74 | 253.53; 354.53 | 771, 1976 | 771.198 | C33H40O21 | Quercetin-O-hexoside desoxyhexoside O-hexoside | 299.019; 301.034; 463.086; 609.145; 625.140; |
| 4.74 | 253.53; 354.53 | 817.204 | 817.204 | C33H40O21+ HCOOH |
Quercetin-O-hexoside-desoxyhexoside O-hexoside, formic adduct | 301.034; 463.086; 609.145; 625.140; |
| 4.83 | 278.066 | 278.066 | C13H13NO6 | Coumaric acid-aspartic acid | 163.038 (coumaric acid); | |
| 5.06 | 278.066 | 278.066 | C13H13NO6 | (Coumaric acid-aspartic acid) | - | |
| 5.13 | 249.53; 355.53 | 609.143 | 609.146 | C27H30O16 | Quercetin-O-hexoside-O-desoxyhexoside | 299.019; 301.034; 463.084 |
| 5.13 | 249.53; 355.53 | 577.134 | 577.134 | C30H25O12 | Procyanidin dimer P2-type | 289.070 |
| 5.21 | 284.532; 355.53 | 449.109 | 449.108 | C21H22O11 | Dihydrokaempferol-O-hexoside | 287.055; 301.071 |
| 5.21 | 249.53; 355.53 | 639.156 | 639.156 | C28H32O17 | Methyl quercetin-O-dihexoside (isorhamnetin-O-dihexoside) | 315.0504; 463.087 |
| 5.45 | 289.071 | 289.071 | C15H14O6 | Epicatechin * | - | |
| 5.55 | 461.165 | Ui | - | |||
| 5.62 | 249.53; 355.53 | 771.974 | 771.198 | C33H40O21 | Quercetin-O-hexoside-O-hexoside-desoxyhexoside | 301.034; 463.086; 609.454 |
| 5.712 | 249.53; 355 | 625.140 | 625.140 | C27H30O17 | Quercetin-O-dihexoside | 299.019; 300.026; 301.034; 463.086 |
| 6.29 | 249.53; 354.53 | 609.147 | 609.146 | C27H30O16 | Quercetin-O-hexoside desoxyhexoside | 300.026; 301.033 |
| 6.35 | 253.53; 355.53 | 609.147 | 609.146 | C27H30O16 | Quercetin-3-O-rutinoside * | 151.003; 178.997; 299.019; 300.027; 301.033; 609.145 |
| 6.51 | 249.53; 355 | 463.088 | 463.088 | C21H20O12 | Quercetin-O-hexoside | 300.026; 301.033 |
| 6.57 | 254.53; 355.53 | 463.088 | 463.088 | C21H20O12 | Quercetin-3-O-glucoside * | 151.003; 178.997; 299.019; 300.027; 301.033 |
| 6.82 | 248.53; 355.53 | 593.151 | 593.150 | C27H30O15 | Quercetin-O-di desoxyhexoside | 285.038, 301.032 |
| 6.93 | 249.53; 355 | 623.160 | 623.161 | C28H32O16 | Methyl quercetin-O-hexoside desoxyhexoside | 299.019; 315.049 |
| 7.09 | 249.53; 355.53 | 447.092 | 447.092 | C21H20O11 | Kaempferol-O-hexoside | 255.029; 284.031; 285.038 |
| 7.15 | 253.53; 355.53 | 447.093 | 447.092 | C21H20O11 | Quercetin-O-desoxyhexoside | 151.003; 178.997; 299.019; 300.026; 301.033 |
| 7.19 | 249.53; 330.53; 355 | 477.103 | 477.066 | C21H18O13 | Quercetin-O-glucuronide | 300.026; 301.033; 314.042; 315.047 |
| 7.19 | 249.53; 330.53; 355 | 709.380 | Ui | 300.026; 301.033; 314.042; 315.047 | ||
| 7.32 | 327.35? | 515.072 | Ui | 160.956; 162.950 | ||
| 7.38 | 249.53; 355 | 433.113 | 433.113 | C20H18O11 | Trihydroxyflavanone-O-hexoside (naringenin) | 271.060; 301.034 |
| 7.38 | 249.53; 355 | 463.088 | Quercetin-O-hexoside | 151.003; 178.997; 301.034 | ||
| 7.38 | 249.53; 355 | 415.073 | Ui | 271.060; 301.034 | ||
| 7.67 | 663,373; 709,379 | Ui | 160.956; 162.950; 439.320; | |||
| 8.14 | 663,373; 709,379 | Ui | 160.956; 162.950; 439.320; | |||
| 8.24 | 711.395 | 711.408 | C34H65O13P | Phosphatidylinositol (25,0) | 503.366 | |
| 8.28 | 711.395 | 711.408 | C34H65O13P | Phosphatidylinositol (25, 0) | 503.367 |
* These features have been uniquely identified through the use of authentic standards. Ui, Unidentified.