Journal
EUROPEAN JOURNAL OF MASS SPECTROMETRY
Volume 24, Issue 6, Pages 437-441Publisher
SAGE PUBLICATIONS LTD
DOI: 10.1177/1469066718803082
Keywords
McLafferty-type rearrangement; sodium adduct; six-membered ring coordination; energy-resolved collision-induced dissociation; DFT calculation
Funding
- Science and Technology Project of Guizhou Province [Qian Ke He LH Zi [2016] 7220]
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Sodium adducts of anti-2,3-dihydroxy-1-phenylpentane-1,4-dione compounds with different substituents were studied by collision-induced dissociation. McLafferty-type rearrangements preceding fragmentation were found as their main fragmentation pathway. Coordination of sodium cation to the oxygen functions may either lead to formation of a five-membered or a six-membered ring. Two McLafferty-type rearrangement product ions exhibiting a mass difference of 2 u indicated that two competitive McLafferty-type rearrangements through a six-membered ring coordination occurred. Relative abundances of the corresponding product ions were studied by energy-resolved collision-induced dissociation experiments and density functional theory calculations. Furthermore, the influence of different substituents was probed.
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