Relative Mass Defect Filtering of High-Resolution Mass Spectra for Exploring Minor Selenium Volatiles in Selenium-Enriched Green Onions

In this study, the presence of minor Se-containing volatiles in Se-enriched green onions (Allium fistulosum) was investigated using the combination of high-resolution mass spectrometry, inductively coupled plasma mass spectrometry, and a simple relative mass defect-based algorithm to aid trace level analysis of unknown components. This confirmed the structures of volatiles reported previously, along with several unreported small molecular weight Se-containing volatiles from plants, such as MeSeSeSMe. This data analysis technique was also useful to link the results obtained from molecular and elemental mass spectrometry thus aiding in the search for new trace level Se-containing volatiles.