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Experimental and theoretical masses comparison for assignment of discriminant molecules.
| Molecule assignment | Experimental m/z | Theoretical m/z | Relative error (ppm) |
|---|---|---|---|
| Vanillic acid | 169.0490 | 169.0501 | 6.507 |
| Peonidin 3-O-acetyl-Glc-(epi)cat | 793.1990 | 793.1980 | −1.261 |
| Peonidin 3-O-Glc | 463.1236 | 463.1240 | 0.936 |
| (epi)cat-ethyl-(epi)cat (isomers) | 607.1810 | 607.1816 | 1.060 |
