Premium
Evaluation of the comparability of spectra generated using a tuning point protocol on twelve electrospray ionisation tandem‐in‐space mass spectrometers
Author(s) -
Champarnaud E.,
Hopley C.
Publication year - 2011
Publication title -
rapid communications in mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.528
H-Index - 136
eISSN - 1097-0231
pISSN - 0951-4198
DOI - 10.1002/rcm.4940
Subject(s) - chemistry , triple quadrupole mass spectrometer , mass spectrometry , analytical chemistry (journal) , tandem , mass spectrum , ion trap , tandem mass spectrometry , spectral line , selected reaction monitoring , ion , quadrupole , spectrometer , atomic physics , optics , aerospace engineering , chromatography , physics , organic chemistry , astronomy , engineering
Product ion spectra produced by collision‐induced dissociation (CID) in tandem mass spectrometry can yield important structural information on organic compounds which can aid in their identification. However, differences in experimental conditions may have a strong effect on the degree of product ion formation and therefore on the features observed in product ion spectra. For this reason, a common approach for library building is the acquisition of several spectra, typically between 5 and 10, each at a different collision energy level. In this study, the use of an alternative approach was investigated, where a tuning point protocol was applied to tune the instruments in an attempt to standardise CID conditions prior to data acquisition. With this approach, the acquisition of a single mass spectrum was sufficient. The stability of the tuning point was investigated and the choice of a commercially available search package to assess spectral comparability was discussed. Finally, the product ion spectra of 33 compounds were acquired on twelve tandem‐in‐space instruments, including nine triple quadrupoles, one hybrid triple quadrupole linear ion trap and two quadrupole time‐of‐flight mass spectrometers, resulting in 2178 spectral comparisons being carried out. The results from the spectral comparisons suggest that the use of a tuning point enables the standardisation of the experimental conditions that affect the degree of product ion formation. Indeed, 84.5% of the comparisons demonstrated a good degree of spectral agreement with match scores greater than 700, which we believe is the minimum score for a tentative library match. Copyright © 2011 John Wiley & Sons, Ltd.