Table 2 Experimental and theoretical masses comparison for assignment of discriminant molecules.

From: Discrimination of rosé wines using shotgun metabolomics with a genetic algorithm and MS ion intensity ratios

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

Back to article page