A Density Functional Theory Study on the McLafferty-type Rearrangement in even electron ions under Electrospray Ionization (ESI) Conditions

作者：Ouyang Yongzhong^*; Xiao Saijin; Zhang Xinglei; Jia Bin; Chen Huanwen

来源：International Conference on Mechanical Properties of Materials and Information Technology (ICMPMIT 2011), 2011-09-10 to 2011-09-11.

DOI：10.4028/www.scientific.net/AMR.340.397

• McLafferty-type rearrangement
• density functional theory (DFT)
• even ions
• Electrospray ionization(ESI)

To further verify the possibility of the McLafferty-type rearrangement in even ions formed in electrospray ionization (ESI) conditions, the formation of m/z 173 ions in the dissociation of protonated belactosin precursor (m/z 215) has been investigated by density functional theory (DFT) at the B3LYP/6-31+G (d, p) level. The theoretical calculations show that the formation of m/z 173 ions can be explained by the McLafferty-type rearrangements, which further demonstrates that the McLafferty-type rearrangement occurring in even ions under ESI is possible. This will be very useful for structural analysis in even ions.

• 出版日期2012
• 单位东华理工大学