Collision-induced fragmentation pathways including odd-electron ion formation from desorption electrospray ionisation generated protonated and deprotonated drugs derived from tandem accurate mass spectrometry

Jonathan P. Williams, Nico M.M. Nibbering, Brian N. Green, Vibhuti J. Patel, James Scrivens

Research output: Contribution to journalArticleResearchpeer-review

43 Citations (Scopus)

Abstract

The rapid desorption electrospray ionisation (DESI) of some small molecules and their fragmentation using a triple-quadrupole and a hybrid quadrupole time-of-flight mass spectrometer (Q-ToF) have been investigated. Various scanning modes have been employed using the triple-quadrupole instrument to elucidate fragmentation pathways for the product ions observed in the collision-induced dissociation (CID) spectra. Together with accurate mass tandem mass spectrometry (MS/MS) measurements performed on the hybrid Q-ToF mass spectrometer, unequivocal product ion identification and fragmentation pathways were determined for deprotonated metoclopramide and protonated aspirin, caffeine and nicotine. Ion structures and fragmentation pathway mechanisms have been proposed and compared with previously published data. The necessity for elevated resolution for the differentiation of isobaric ions are discussed.

Original languageEnglish
Pages (from-to)1277-1286
Number of pages10
JournalJournal of Mass Spectrometry
Volume41
Issue number10
DOIs
Publication statusPublished - 1 Oct 2006

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Electrospray ionization
Mass spectrometry
Desorption
Ions
Electrons
Mass spectrometers
Pharmaceutical Preparations
Metoclopramide
Caffeine
Nicotine
Aspirin
Scanning
Molecules

Cite this

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title = "Collision-induced fragmentation pathways including odd-electron ion formation from desorption electrospray ionisation generated protonated and deprotonated drugs derived from tandem accurate mass spectrometry",
abstract = "The rapid desorption electrospray ionisation (DESI) of some small molecules and their fragmentation using a triple-quadrupole and a hybrid quadrupole time-of-flight mass spectrometer (Q-ToF) have been investigated. Various scanning modes have been employed using the triple-quadrupole instrument to elucidate fragmentation pathways for the product ions observed in the collision-induced dissociation (CID) spectra. Together with accurate mass tandem mass spectrometry (MS/MS) measurements performed on the hybrid Q-ToF mass spectrometer, unequivocal product ion identification and fragmentation pathways were determined for deprotonated metoclopramide and protonated aspirin, caffeine and nicotine. Ion structures and fragmentation pathway mechanisms have been proposed and compared with previously published data. The necessity for elevated resolution for the differentiation of isobaric ions are discussed.",
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Collision-induced fragmentation pathways including odd-electron ion formation from desorption electrospray ionisation generated protonated and deprotonated drugs derived from tandem accurate mass spectrometry. / Williams, Jonathan P.; Nibbering, Nico M.M.; Green, Brian N.; Patel, Vibhuti J.; Scrivens, James .

In: Journal of Mass Spectrometry, Vol. 41, No. 10, 01.10.2006, p. 1277-1286.

Research output: Contribution to journalArticleResearchpeer-review

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AU - Scrivens, James

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