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High mass accuracy in‐source collision‐induced dissociation tandem mass spectrometry and multi‐step mass spectrometry as complementary tools for fragmentation studies of quaternary ammonium herbicides
Author(s) -
Núñez Oscar,
Moyano Encarnación,
Galceran Maria Teresa
Publication year - 2004
Publication title -
journal of mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.475
H-Index - 121
eISSN - 1096-9888
pISSN - 1076-5174
DOI - 10.1002/jms.648
Subject(s) - chemistry , fragmentation (computing) , mass spectrometry , collision induced dissociation , tandem mass spectrometry , ion trap , dissociation (chemistry) , analytical chemistry (journal) , tandem , top down proteomics , mass , selected reaction monitoring , mass spectrum , chromatography , organic chemistry , composite material , operating system , materials science , computer science
Fragmentation studies using both an ion‐trap mass analyzer and a hybrid quadrupole time‐of‐flight (Q‐TOF) mass spectrometer were performed in order to establish the fragmentation pathways of organic molecules. A general strategy combining MS n data ( n = 1–4) in an ion‐trap analyzer with tandem mass spectrometry and in‐source collision‐induced dissociation tandem mass spectrometry (CID MS/MS) in a Q‐TOF instrument was applied. The MS n data were used to propose a tentative fragmentation pathway following genealogical relationships. When several assignments were possible, MS/MS and in‐source CID MS/MS (Q‐TOF) allowed the elemental compositions of the fragments to be confirmed. Quaternary ammonium herbicides (quats) were used as test compounds and their fragmentation pathways were established. The elemental composition of the fragments was confirmed using the TOF analyzer with relative errors <0.0023 Da. Some fragments previously reported in the literature were reassigned taking advantage of the high mass resolution and accuracy of the Q‐TOF instrument, which made it possible to solve losses where nitrogen was involved. Copyright © 2004 John Wiley & Sons, Ltd.