Abstract

In an earlier fast atom bombardment mass spectroscopy study of polyether antibiotics containing a β-hemiketal carboxylic acid group, the base peak was found to originate from the unusual fragmentation process where both CO<sub>2</sub> and H<sub>2</sub>O were lost from the metal-adduct molecular ion. In this paper, the details of this fragmentation process are studied by <i>ab initio</i> molecular orbital calculations, which indicate that the concerted loss of both CO<sub>2</sub> and H<sub>2</sub>O is much favored over sequential losses of CO<sub>2</sub> and H<sub>2</sub>O.

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