Introduction to MetID Solution Software for Structural Elucidation of Expected and Unexpected Metabolites

Identification of metabolites is an important step in the process of drug development. Mass spectrometry (LC/MS) is routinely used for metabolite identification and structural analysis. Typically, the MS1 measurement of the control sample and actual sample are compared, and the results of metabolite ion masses (m/z) detected in the actual sample are compared to the m/z of expected metabolites. Metabolite identification generally involves sample analysis of urine and blood matrices which are often complex and include many substances.
Accordingly, extremely large numbers of peaks are generated. If the m/z detected in the actual sample is very close to the m/z of the expected metabolite, it becomes difficult to distinguish one from the other. Even time-of-flight or Fourier transform mass spectrometers, though capable of accurate mass analysis, can still produce false positives or fail to differentiate among some structurally similar metabolite candidates and the parent compound.
This report introduces the software "MetID Solution", developed to automatically extract and structurally analyze metabolite candidates through comparison of not only MS1 but MS/MS and MSn spectral results, such as can be generated by an LCMS-IT-TOF ion trap, time-of-flight mass spectrometer.