Table 2.
Suspect screening results.
| Compound | Molecular Formula | Ion | Mass Error (mDa) | tR Predicted (min) | tR Experimental (min) | Isotopic Fitting (mSigma) | m/z (Fragment ions) | # of Samples Detected |
|---|---|---|---|---|---|---|---|---|
| 3,4 dihydroxyphenylacetic acid | C8H8O4 | [M-H]− | 0.4 | 0.39 | 3.1 | 12 | 123.0439 | 7 |
| beta hydroxyacteoside | C29H36O16 | [M-H]− | 0.8 | 7.79 | 4.3 | 50 | 161.0243; 179.0349; 459.1505; 529.156; 621.1807 | 7 |
| luteolin-7-o-glucoside | C21H20O11 | [M-H]− | 1.0 | 6.61 | 5.3 | 16 | 285.0400 | 7 |
| luteolin-3-o-glucoside | C21H20O11 | [M-H]− | 1.0 | 6.58 | 6.4 | 16 | 285.0400 | 7 |
| luteolin-4-o-glucoside | C21H20O11 | [M-H]− | 1.0 | 6.54 | 6 | 16 | 285.0400 | 7 |
| caffeoyl-6 secologanoside | C25H28O14 | [M-H]− | 0.7 | - | 4.2 | 28 | 161.0242; 281.0659; 389.1077; 507.1492 | 7 |
| comselogoside | C25H28O13 | [M-H]− | 0.2 | - | 4.6 | 24 | 145.0291; 265.0715; 491.1550 | 7 |
| dihydrooleuropein | C29H36O13 | [M-H]− | 1.2 | - | F5.4 | 24 | 313.1287; 357.1186; 377.1448; 389.1447; 525.1971 | 7 |
| isoverbasoside | C29H36O15 | [M-H]− | 0.7 | 8.49 | 5.3 | 14 | 161.02423; 461.1659 | 7 |
| oleoside | C16H22O11 | [M-H]− | 0.2 | 2.91 | 1.8 | 8.8 | 165.0558; 183.0666; 209.0460; 345.1186 | 3 |
| apigenin 7-glucoside | C21H20O10 | [M-H]− | 0.6 | 6.39 | 5.9 | 31 | 269.0455; 268.0470 | 7 |
| isorhoifolin | C27 H30O14 | [M-H]− | 0.9 | 6.81 | 5.7 | 32 | 269.0453; 270.0483 | 7 |
#: number.