A strategy for screening and identifying mycotoxins in herbal medicine using ultra‐performance liquid chromatography with tandem quadrupole time‐of‐flight mass spectrometry

The objective of this study was to develop an effective strategy for screening and identifying mycotoxins in herbal medicine (HM). Here, Imperatae Rhizoma, a commonly used Chinese herb, was selected as a model HM. A crude drug contaminated with fungi was analyzed by comparing with uncontaminated ones. Ultra‐performance LC coupled to tandem quadrupole TOF‐MS (UPLC–Q‐TOF‐MS) with collision energy function was applied to analyze different samples from Imperatae Rhizoma. Then, MarkerLynx^TM software was employed to screen the excess components in analytes, compared with control samples, and those selected markers were likely to be the metabolites of fungi. Furthermore, each of the accurate masses of the markers obtained from MarkerLynx^TM was then searched in a mycotoxins/fungal metabolites database established in advance. The molecular formulas with relative mass error between the measured and theoretical mass within 5 ppm were chosen and then applied to MassFragment^TM analysis for further confirmation of their structures. With the use of this approach, five mycotoxins that have never been reported in HM were identified in contaminated Imperatae Rhizoma. The results demonstrate the potential of UPLC–Q‐TOF‐MS coupled with the MarkerLynx^TM software and MassFragment^TM tool as an efficient and convenient method to screen and identify mycotoxins in herbal materials and aid in the quality control of HM.