![]() ![]() Lu, C.Neutral losses of sodium benzoate and benzoic acid in the fragmentation of the (+) ions of methoxyfenozide and tebufenozide via intramolecular rearrangement in electrospray ionization tandem mass spectrometry. Copyright © 2016 John Wiley & Sons, Ltd.Ĭhai, Y. This study enriches our knowledge on the Na(+) -induced fragmentation reactions. ![]() An H/D-exchange experiment confirms that the carboxyl hydrogen of benzoic acid and the hydrogen of NaOH exclusively derive from the amide hydrogen of the precursor ion. In addition, a minor product ion resulting from loss of NaOH was identified, which was the first reported example in the fragmentation of sodiated compounds in mass spectrometry.ĬONCLUSIONS: Losses of sodium benzoate and benzoic acid in the fragmentation of the (+) ions of methoxyfenozide and tebufenozide are proposed to be formed through an intramolecular rearrangement reaction, which is supported by DFT calculations. In contrast, similar fragmentations were not observed or minor pathways in the fragmentation of the (+) and (+) ions of methoxyfenozide and tebufenozide. RESULTS: Neutral losses of sodium benzoate and benzoic acid in the fragmentation of the (+) ions of methoxyfenozide and tebufenozide were observed as the major fragmentation pathways. Density functional theory (DFT) calculations were performed for a further understanding of the fragmentation mechanism of the (+) ion of methoxyfenozide. Outcome measurements included glucose, insulin, glucagon, as well as temporal mass spectrometry-based metabolic profiles. A hydrogen/deuterium (H/D)-exchange experiment in the amide group of methoxyfenozide allowed for the confirmation of the fragmentation mechanism. METHODS: The fragmentations of the (+), (+), and (+) ions of methoxyfenozide and tebufenozide were studied using a hybrid quadrupole-orbitrap mass spectrometer and an ion trap mass spectrometer. ![]() This study reveals the interesting fragmentation reactions of the (+) ions of methoxyfenozide and tebufenozide. The (+) ion is one of the major precursor ions in ESI mass spectrometry, but its fragmentation mechanism study is still insufficient. RATIONALE: Electrospray ionization (ESI) tandem mass spectrometry can be applied to determine structural information about organic compounds. Neutral losses of sodium benzoate and benzoic acid in the fragmentation of the (+) ions of methoxyfenozide and tebufenozide via intramolecular rearrangement in electrospray ionization tandem mass spectrometry.Ĭhai, Y. It is also being studied for potential use in other conditions, including schizophrenia and multiple sclerosis.
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