Table 3.
LC-DAD-ESI-IMS-QTOF results of the analysis of urine collected for 24 h after the consumption of blackberry juice, either gradient a or b.
| Suspected Compound | RT (min) | [M]+ Calculated (m/z) | [M]+ Measured (m/z) | Mass Error (mDa) | Fragment MS2 (m/z) | CCS Value (Å2) |
|---|---|---|---|---|---|---|
| Cyanidin | ||||||
| unconjugated * | 11.7 a | 287.0550 | 287.0549 | −0.1 | 162.5 ± 0.1 | |
| glucuronidated | 8.3 a | 463.0877 | 463.0871 | −0.6 | 287 | 200.1 ± 0.9 |
| 9.6 a | 463.0877 | 463.0874 | −0.3 | 287 | 204.7 ± 1.0 | |
| glucuronidated and methylated | 8.8 a | 477.1033 | 477.1029 | −0.4 | 301 | 209.4 ± 2.4 |
| 9.1 a | 477.1033 | 477.1030 | −0.3 | 301 | 207.6 ± 0.7 | |
| 9.6 a | 477.1033 | 477.1028 | −0.5 | 301 | 208.2 ± 0.7 | |
| 10.2 a | 477.1033 | 477.1029 | −0.4 | 301 | 207.6 ± 0.4 | |
| sulfated | 9.8 a | 367.0118 | 367.0118 | ±0.0 | 287 | 180.0 ± 1.0 |
| 12.7 a | 367.0118 | 367.0118 | ±0.0 | 287 | 180.6 ± 0.5 | |
| Cyanidin-3-O-glucoside | ||||||
| unconjugated * | 15.0 b | 449.1078 | 449.1081 | +0.3 | 287 | 203.3 ± 2.5 |
| sulfated | 13.1 b | 529.0647 | 529.0648 | +0.1 | 287 | 209.4 ± 0.6 |
a = gradient a; b = gradient b; * Not found in the samples, listed only for comparison.