Exploration of the van Krevelen diagram created by sum formulas with chemical transformations detected by <i>mzGroupAnalyzer</i>.

Abstract

<p><b>A </b><i>m/z</i> 1181, 1195, 1197 and 1211 are interconnected with net shifts of ½ O₂ and a CH₂ group and form a rhombic pattern. <b>B</b> Proposed fragmentation scheme of these compounds under the chosen conditions. <b>C</b> Product ion scans show similar fragmentation behavior of the polysubstituted anthocyanins. The spectrum of <i>m/z</i> 1195 shows a peak at <i>m/z</i> 549, pointing to a methyl group at the cyanidin core. A putative methylation site is shown.</p