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

Bockova, Janka; Rebelo, Andre; ; ; and (2019). Mapping the complex metastable fragmentation pathways of excited 3-aminophenol+. International Journal of Mass Spectrometry, 442 pp. 95–101.

DOI: https://doi.org/10.1016/j.ijms.2019.05.006

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⁺, C₆H₇NO⁺). Multiphoton ionization experiments revealed the excited ion's fragmentation routes for the first time and comparisons with calculated flight-times enabled 18 μs-timescale dissociations to be assigned. These included the rare observation of a double hydrogen loss channel from a fragment ion. Ab initio calculations provided further insights into the most prominent apparent fragmentation sequence: 3-AP⁺ (m/z 109) → HCO + C₅H₆N⁺ (m/z 80) → CNH + C₄H₅⁺ (m/z 53) → C₂H₂ + C₂H₃⁺ (m/z 27).

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