High resolution-ion mobility mass spectrometry as an additional powerful tool for structural characterization of mycotoxin metabolites

Abstract

This work was designed as a proof of concept, to demonstrate the successful use of the comparison between theoretical and experimental collision cross section (CCS) values to support the identification of isomeric forms. To this purpose, thirteen mycotoxins were considered and analyzed using drift time ion mobility mass spectrometry. A good linear correlation (r² = 0.962) between theoretical and experimental CCS was found. The average ΔCCS was 3.2%, fully consistent with the acceptability threshold value commonly set at 5%. The agreement between theoretical and experimental CCS obtained for mycotoxin glucuronides suggested the potential of the CCS matching in supporting the annotation procedure.

Keywords: Alternariol (PubChem CID5359485); Alternariol monomethyl ether (PubChem CID5360741); Deoxynivalenol (PubChem CID40024); Deoxynivalenol 15-glucuronide (PubChem CID102202102); Deoxynivalenol 3-glucuronide (PubChem CID102202100); Drift-time ion mobility mass spectrometry; Metabolite structural characterization; Modified mycotoxins; Zearalenone (PubChem CID5281576); Zearalenone 14-glucuronide (PubChem CID71753018).