Identification and Fragmentation of Sucralose Using Accurate-Mass Q-TOF LC/MS and Molecular Structure Correlator Software Authors

The use of Accurate-Mass Q-TOF LC/MS and MS/MS, in both positive and negative electrospray ionization (ESI) modes, was evaluated for the identification of sucralose in water. Response and fragmentation pathways were investigated. Sucralose responded well using Q-TOF LC/MS in either the positive or negative ion ESI modes. The overall signal intensity obtained in positive ion mode was approximately twice that of negative ion mode. In positive ion mode, sucralose was detected by its sodium adduct [M+Na]+ at m/z 419.0038. Accurate mass MS/MS measurements provided structural confirmation of the sodiated fragments obtained (m/z 221.0187 and m/z 238.9848). In negative ion mode, the deprotonated molecule was observed ([M−H]− at m/z 395.0073). Fragmentation by MS/MS yielded one characteristic fragment ion (m/z 359.0306). Agilent MassHunter Molecular Structure Correlator (MSC) software was used to draw and investigate the fragmentation pathways for the negative and positive ion MS/MS analyses. The MSC software proved to be a useful tool in assisting with the characterization of the fragment ion structures.