Mapping the complex metastable fragmentation pathways of excited 3-aminophenol +

Jana Bockova, André Rebelo, Michal Ryszka, Rahul Pandey, Tiago da Fonseca Cunha, Paulo Limão-Vieira, Nigel J. Mason, Jean Christophe Poully, Samuel Eden

Research output: Contribution to journalArticle

Abstract

This work applies the technique of mapping ion detection using a reflectron mass spectrometer against flight-time and reflection voltage to elucidate the complex metastable fragmentation pattern of the biomolecular ion 3-aminophenol + (3-AP + , C 6 H 7 NO + ). Multi-photon ionization experiments revealed the excited ion's fragmentation routes for the first time and comparisons with calculated flight-times enabled 18 different μs-timescale dissociations to be assigned. These included the rare observation of a double hydrogen loss channel from a fragment ion. DFT calculations provided further insights into the most prominent apparent fragmentation sequence: 3-AP + (m/z 109) → HCO + C 5 H 6 N + (m/z 80) → CNH + C 4 H 5 + (m/z 53) → C 2 H 2 + C 2 H 3 + (m/z 27).

Original languageEnglish
Pages (from-to)95-101
Number of pages7
JournalInternational Journal of Mass Spectrometry
Volume442
DOIs
Publication statusPublished - Aug 2019

Keywords

  • 3-Aminophenol
  • DFT calculations
  • Double hydrogen loss
  • Metastable fragmentation
  • Reflectron time-of-flight mass spectrometry
  • Sequential fragmentation

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