Collision‐induced dissociation studies of caffeine in positive electrospray ionisation mass spectrometry using six deuterated isotopomers and one N1‐ethylated homologue. (12th March 2013)

• Record Type: Journal Article
• Authors: Bier, Dirk; Hartmann, Rudolf; Holschbach, Marcus
• Is Part Of: Rapid communications in mass spectrometry. Volume 27:Number 8(2013)
• Page Start: 885
• Page End: 895
• Publication Date: 2013-03-12
• Subjects: Mass spectrometry -- Periodicals; 543.65
• DOI: 10.1002/rcm.6520
• Languages: English
• ISSNs: 0951-4198

Abstract

<abstract abstract-type="main"> <title> <x xml:space="preserve">Abstract</x> </title> <sec id="rcm6520-sec-0001" sec-type="section"> <title>RATIONALE</title> <p>In order to deepen the understanding of electrospray ionisation collision‐induced dissociation (ESI‐CID) fragmentation reactions of xanthine derivatives for the identification of metabolites using low‐resolution liquid chromatography/mass spectrometry (LC/MS) analysis, basic experiments using caffeine (1, 3, 7‐trimethylxanthine) as model compound have been performed.</p> </sec> <sec id="rcm6520-sec-0002" sec-type="section"> <title>METHODS</title> <p>Six deuterium isotopomers and one N1‐ethylated homologue of caffeine have been synthesized and their ESI fragmentation spectra have been obtained by using LC/MS in combination with either standard or perdeuterated eluent mixtures.</p> </sec> <sec id="rcm6520-sec-0003" sec-type="section"> <title>RESULTS</title> <p>One result of these studies is the finding that the positive charges of the ESI‐CID caffeine fragments are caused by the addition of protons. Furthermore, the performed experiments allow the determination of all molecular formulae of each ESI‐CID caffeine fragment.</p> </sec> <sec id="rcm6520-sec-0004" sec-type="section"> <title>CONCLUSIONS</title> <p>As basic CID reactions of caffeine have been elucidated in this work, the developed fragmentation scheme may serve as a valuable tool for the interpretation of ESI‐CID fragmentation spectra of more complex xanthine derivatives and their respective metabolites. Copyright © 2013 John Wiley & Sons, Ltd.</p> </sec> </abstract>