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Mining the NIST Mass Spectral Library Reveals the Extent of Sodium Assisted Inductive Cleavage in Collision-Induced Fragmentation

preprint
submitted on 11.04.2020 and posted on 13.04.2020 by Marcus Ludwig, Corey D. Broeckling, Pieter Dorrestein, Kai Dührkop, Emma Schymanski, Sebastian Boecker, Louis-Felix Nothias
Interpretation and annotation of fragmentation mass spectra strongly depends on our knowledge of collision-induced fragmentation mechanisms. Computational methods for interpretation of fragmentation operate in the boundaries of recognized fragmentation rules. The prevalence of non-sodiated fragment ions in sodiated ion fragmentation spectra is not yet fully recognized by the mass spectrometry community. Here, we investigated the extent of “Sodium Assisted Inductive Cleavage” (SAIC), a charge migration fragmentation occurring in the fragmentation spectra of sodiated precursors. The NIST17 fragmentation library was mined for evidence of SAIC. A substantial amount of fragment ions in sodiated precursor spectra can be linked to SAIC. Thus, this fragmentation mechanism must be considered to allow for accurate interpretation of fragmentation spectra.

Funding

LFN was supported by the U.S. National Institutes of Health (R01 GM107550), and the European Union’s Horizon 2020 program (MSCA-GF, 704786). PCD was supported by the Gordon and Betty Moore Foundation (GBMF7622), the U.S. National Institutes of Health (P41 GM103484, R03 CA211211, R01 GM107550). ELS acknowledges funding from the Luxembourg National Research Fund (FNR) for project A18/BM/12341006. SB, KD and ML acknowledge financial support by the Deutsche Forschungsgemeinschaft (BO 1910/20). CDB was supported by the U.S. National Institutes of Health (1U01CA235507-01) and acknowledges the CSU Office of the Vice President for Research.

History

Email Address of Submitting Author

lnothiasscaglia@health.ucsd.edu

Institution

University of California San Diego

Country

United States

ORCID For Submitting Author

0000-0001-6711-6719

Declaration of Conflict of Interest

None

Version Notes

Version submitted for peer reviewing. We are welcoming any feedback on this work. Please contact me if you have any comments/suggestions.

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