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Exploring Rearrangements Along the Fragmentation of Glutaric Acid Negative Ion: a Combined Experimental and Theoretical Study by Basem Kanawati; Philippe Schmitt-Kopplin is a Chemistry article available to read on EtoBox.

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## Abstract Glutaric acid, a common short‐chain aliphatic dicarboxylic acid, was investigated in the negative ion mode by subjecting its [M–H]^−^ ion to collision‐induced dissociation (CID) experiments in an infinity ion cyclotron resonance (ICR) cell coupled to a hexapole–quadrupole–hexapole ion guide. A 12 Tesla magnet was used for high‐resolution measurements. Two distinctive main pathways were observed in the MS/MS spectrum. The fragmentation pathways were also thoroughly investigated in a density functional theory (DFT) study involving a B3LYP/6‐311+G(2d,p)//B3LYP/6‐311+G(d,p) level of theory. Elimination of CO~2~ from the [M–H]^−^ ion of the dicarboxylic acid takes place in a concerted mechanism, by which a 1,5 proton shift occurs from the intact carboxyl group to the methylene moiety located in the __α__ position relative to the deprotonated carboxyl group. This concerted mechanism stabilizes the terminal negative charge and deprotonates the second carboxylic acid group. Water elimination from the [M–H]^−^ ion does not take place by means of a simple proton removal from the __α__ methylene group – and OH^−^ release from the carboxylate group to abstract an additional __α__ p

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Author

Basem Kanawati; Philippe Schmitt-Kopplin

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0951-4198)

Published

2010

Language

EN

Field

Chemistry (Physical Sciences)