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- W1968651379 abstract "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." @default.
- W1968651379 created "2016-06-24" @default.
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- W1968651379 date "2013-07-09" @default.
- W1968651379 modified "2023-10-06" @default.
- W1968651379 title "Combined Use of Post-Ion Mobility/Collision-Induced Dissociation and Chemometrics for b Fragment Ion Analysis" @default.
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- W1968651379 doi "https://doi.org/10.1007/s13361-013-0673-2" @default.
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