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	Fragmentation of deprotonated cyclic dipeptides by electrospray ionization mass spectrometry
	Guo, Yanchun ; Cao, Shuxia ; Wei, Donghui ; Zong, Xiangkun ; Yuan, Xingbo ; Tang, Mingsheng ; Zhao, Yufen
	2010-10-12 ; 2010-10-12
关键词	cyclic dipeptides electrospray ionization fragmentation pathway theoretical calculation radical anion AMINO-ACIDS ION-TRAP ROASTED COFFEE DIKETOPIPERAZINES IDENTIFICATION HYDROLYSIS PEPTIDES DERIVATIVES CLEAVAGES SPECTRA Biophysics Chemistry, Organic Spectroscopy
中文摘要	The fragmentation pathways of deprotonated cyclic dlipeptides have been studied by electrospray ionization multi-stage mass spectrometry (ESI-MSn) in negative mode. The results showed that the fragmentation pathways of deprotonated cyclic dipeptides depended significantly on the different substituents, the side chains of amino acid residues at the diketopiperazine ring. In the spectra of deprotonated cyclic dipeptides, the ion [M-H-substituent radical](-) was firstly observed in the ESI mode. The characteristic fragment ions [M-H-substituent radical](-) and [M-H-(substituent-H)](-) could be used as the symbols of particular cyclic dipeptides. The hydrogen/deuterium (H/D) exchange experiment, the high-resolution mass spectrometry (Q-TOF) and theoretical calculations were used to rationalize the proposed fragmentation pathways and to verify the differences between the fragmentation pathways. The relative Gibbs free energies (Delta G) of the product ions and possible fragmentation pathways were estimated using the B3LYP/6-31++G(d,p) model. The results have some potential applications in the structural elucidation and interpretation of the mass spectra of homologous compounds and will enrich the gas-phase ESI-MS ion chemistry of cyclic dipeptides. Copyright (C) 2009 John Wiley & Sons, Ltd.
语种	英语 ; 英语
出版者	JOHN WILEY & SONS LTD ; CHICHESTER ; THE ATRIUM, SOUTHERN GATE, CHICHESTER PO19 8SQ, W SUSSEX, ENGLAND
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/81111]
专题	清华大学
推荐引用方式 GB/T 7714	Guo, Yanchun,Cao, Shuxia,Wei, Donghui,et al. Fragmentation of deprotonated cyclic dipeptides by electrospray ionization mass spectrometry[J],2010, 2010.
APA	Guo, Yanchun.,Cao, Shuxia.,Wei, Donghui.,Zong, Xiangkun.,Yuan, Xingbo.,...&Zhao, Yufen.(2010).Fragmentation of deprotonated cyclic dipeptides by electrospray ionization mass spectrometry..
MLA	Guo, Yanchun,et al."Fragmentation of deprotonated cyclic dipeptides by electrospray ionization mass spectrometry".(2010).

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