Combined Use of Post-Ion Mobility/Collision-Induced Dissociation and Chemometrics for b Fragment Ion Analysis

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• 作者：Behrooz Zekavat (1)
  Mahsan Miladi (1)
  Christopher Becker (1)
  Sharon M. Munisamy (1)
  Touradj Solouki (1)
  
• 关键词：b Fragment ions ; Chemometrics ; Collision ; induced dissociation (CID) ; Ion mobility spectrometry (IMS) ; Mass spectrometry (MS) ; Principle component analysis (PCA)
• 刊名：Journal of The American Society for Mass Spectrometry
• 出版年：2013
• 出版时间：September 2013
• 年：2013
• 卷：24
• 期：9
• 页码：1355-1365
• 全文大小：620KB
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• 作者单位：Behrooz Zekavat (1)
  Mahsan Miladi (1)
  Christopher Becker (1)
  Sharon M. Munisamy (1)
  Touradj Solouki (1)
  
  1. Department of Chemistry and Biochemistry, Baylor University Sciences Building, One Bear Place #97348, Waco, TX, 76798, USA
  

文摘

Although structural isomers may yield indistinguishable ion mobility (IM) arrival times and similar fragment ions in tandem mass spectrometry (MS), it is demonstrated that post-IM/collision-induced dissociation MS (post-IM/CID MS) combined with chemometrics can enable independent study of the IM-overlapped isomers. The new approach allowed us to investigate the propensity of selected b type fragment ions from AlaAlaAlaHisAlaAlaAla-NH2 (AAA(His)AAA) heptapeptide to form different isomers. Principle component analysis (PCA) of the unresolved post-IM/CID profiles indicated the presence of two different isomer types for b4 +, b5 +, and b6 + and a single isomer type for b7 + fragments of AAA(His)AAA. We employed a simple-to-use interactive self-modeling mixture analysis (SIMPLISMA) to calculate the total IM profiles and CID mass spectra of b fragment isomers. The deconvoluted CID mass spectra showed discernible fragmentation patterns for the two isomers of b4 +, b5 +, and b6 + fragments. Under our experimental conditions, calculated percentages of the “cyclic-isomers (at the 95?% confidence level for n = 3) for b4 +, b5 +, and b6 + were 61 (± 5) %, 36 (± 5) %, and 48 (± 2) %, respectively. Results from the SIMPLISMA deconvolution of b5 + species resembled the CID MS patterns of fully resolved IM profiles for the two b5 + isomers. The “cyclic-isomers for each of the two-component b fragment ions were less susceptible to ion fragmentation than their “linear-counterparts. ?/div>