Fragmentation Spectra Prediction and DNA Adducts Structural Determination

• Published in: Journal of the American Society for Mass Spectrometry Vol. 30; no. 12; p. 2771
• Main Authors: Carrà, Andrea, Macaluso, Veronica, Villalta, Peter W, Spezia, Riccardo, Balbo, Silvia
• Format: Journal Article
• Language: English
• Published: United States 01.12.2019
• Subjects: Collision-induced dissociation; Adductomics; Fragmentation prediction; Mobile proton model

In this work, chemical dynamics simulations were optimized and used to predict fragmentation mass spectra for DNA adduct structural determination. -methylguanine ( -Me-G) was used as a simple model adduct to calculate theoretical spectra for comparison with measured high-resolution fragmentation dat...