使用碎片预测与碎片离子检索（FISh）相结合的自动化方法进行高分辨率、准确质量的检测和代谢物鉴定

Metabolic profiling and structural elucidation of possible metabolites via LC/MS/MS was simplified and accelerated by Fragment Ion Search (FISh) processing in Mass Frontier 7.0 software. This workflow can be combined with Multiple Mass Defect Filtering (MMDF) in MetWorks 1.3 software for reduced processing times without incurring false negatives. The availability of high-resolution, accurate mass LC/MS/MS data minimizes the possibility of false positives in the generated list of related components. All known metabolites of ticlopidine in a S9 human liver fraction incubation were detected and identified using this automated processing workflow, including the unusual S-oxide dimer metabolite. This is interesting to note because FISh was able to provide an indication for the presence of this metabolite just through the identification of an in-source fragment.