A computational and experimental examination of the CID of phosphorylated serine-H[formula omitted

Abstract

We present and discuss results from direct dynamics simulations, DFT calculations, and experimental measurements of the collision induced dissociation (CID) of O-phosphorylation of serine-H+ (p-Ser, m/z186). Parameters for the interaction potential suitable for use in CID simulations of phosphorylated species were obtained and reported. Within both experiments and simulations, the primary decomposition product is m/z88. This agrees with previous studies, and simulations are consistent with the proposed primary mechanisms suggested in the literature for forming this product. Moreover, the simulations provided insight into an indirect decomposition pathway that forms m/z99 and secondary decomposition pathways observed experimentally at larger collision energies.