- The MS Search program allows a user to search a query mass to generate a list of possible matches with the metabolites in an evidence-based metabolome library (EML). This library is composed of 8,021 known human endogenous metabolites and their predicted metabolic products (375,809 compounds from one metabolic reaction and 10,583,901 from two reactions). If the MS/MS spectrum of the query mass ion is available, this program also allows the user to interpret the MS/MS spectral pattern against the list of metabolite candidates generated from the mass search to narrow down the list into one or a few unique structures.
- Compound searching using molecular mass [more]
- Searching the Evidence-based Metabolome Library (EML) produced by in silico chemical transformation [more]
- Search results include hyperlinks to HMDB, chemical structures and types of chemical transformation [more]
- Hyperlinks to upload chemical structures to ChemDraw Plugin or ChemDraw Pro [more]
- Saving files in several ways including exporting to Excel [more]