Figure 4 : Putative identification of MS-MS fragments for three features observed in negative mode.

From: Ash leaf metabolomes reveal differences between trees tolerant and susceptible to ash dieback disease

Figure 4

Predicted structures for three key m/z peaks using Molecular Structure Correlator (Agilent; http://www.agilent.com/cs/library/usermanuals/public/G3335-90176_MSC_QuickStart.pdf) and the structure of putative IDs. Features of interest were compared to the closest known compounds based on molecular formula and accurate mass. The Excelside A-like feature s demethylated Excelside A. The overall score (top right) and individual fragment scores (below molecular formula) obtained from MSC are shown. Bonds and atoms in black are present in that fragment, whereas grey indicates loss. The molecular formula and the MSC score are displayed next to each fragment structure. CID=collision induced dissociation. Figure adapted from Sollars et al.19 extended data.