A Streamlined Workflow for the Rapid Identification of Unknowns Using the MS Structure ID Add-on within ACD/MS Workbook Suite

This application note presents an unknown pharmaceutical test case to demonstrate how the MS Structure ID Add-on within ACD/MS Workbooks Suite can quickly search a wide range of potential structures, curate a reasonable and relevant list of candidates, and identify the most likely structure for a chromatographic peak. This is done in an extremely efficient workflow which utilizes the available analytical information and combines these parameters to provide an accumulative filter that reduces search results to a manageable number, or best-case scenario, a single structure. The workflow highlighted may be applied to samples from any number of sources such as food & beverages, formulated products, metabolomics, and environmental analyses.