Differentiation of regioisomeric aromatic ketocarboxylic acids by positive mode atmospheric pressure chemical ionization collision-activated dissociation tandem mass spectrometry in a linear quadrupole ion trap mass spectrometer

Lucas M. Amundson, Benjamin C. Owen, Vanessa A. Gallardo, Steven C. Habicht, Mingkun Fu, Ryan C. Shea, Allen B. Mossman, Hilkka I. Kenttämaa

Research output: Contribution to journalArticle

11 Scopus citations

Abstract

Positive-mode atmospheric pressure chemical ionization tandem mass spectrometry (APCIMS n) was tested for the differentiation of regioisomeric aromatic ketocarboxylic acids. Each analyte forms exclusively an abundant protonated molecule upon ionization via positive-mode APCI in a commercial linear quadrupole ion trap (LQIT) mass spectrometer. Energy-resolved collision-activated dissociation (CAD) experiments carried out on the protonated analytes revealed fragmentation patterns that varied based on the location of the functional groups. Unambiguous differentiation between the regioisomers was achieved in each case by observing different fragmentation patterns, different relative abundances of ion-molecule reaction products, or different relative abundances of fragment ions formed at different collision energies. The mechanisms of some of the reactions were examined by H/D exchange reactions and molecular orbital calculations.

Original languageEnglish (US)
Pages (from-to)670-682
Number of pages13
JournalJournal of the American Society for Mass Spectrometry
Volume22
Issue number4
DOIs
StatePublished - Apr 1 2011

Keywords

  • Aromatic carboxylic acids
  • Atmospheric pressure chemical ionization
  • Regioisomers
  • Tandem mass spectrometry

ASJC Scopus subject areas

  • Structural Biology
  • Spectroscopy

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