Target and non-target identification of chemical components inLamiophlomis rotataby liquid chromatography/quadrupole time-of-flight mass spectrometry using a three-step protocol

RATIONALE As a herbal plant used in traditional Chinese medicine, Lamiophlomis rotata (Benth.) Kudo mainly displays its pharmacological effect by promoting blood circulation and hemostasis, dispelling wind, and acting as an analgesic. To identify the components contained in L. rotata, global detection and structural elucidation of both target and non-target components in the medicinal material was performed. METHODS L. rotata was ultrasonically extracted with methanol. Separation and analysis were achieved using liquid chromatography/quadrupole time-of-flight mass spectrometry (LC/QTOF-MS). A three-step protocol which included (1) potential components screening, (2) collection of qualitative information, and (3) database searching and structural elucidation was used for target and non-target identification. RESULTS A total of 42 components were tentatively identified, which included 12 iridoids (2 aglycones and 10 glucosides), 11 flavonoids (4 aglycones and 7 glucosides), and 13 phenylethanoid glycosides. Moreover, components of L. rotata extract belonging to the three main structural categories could be well separated in a 3D point plot according to their retention times, mass defects and degrees of unsaturation, facilitating the structural classification and identification in the subsequent studies. CONCLUSIONS The results provide a reasonable picture of the components contained in L. rotata extract and promote the further pharmacodynamic and/or pharmacokinetic characterization of this medical material, meanwhile demonstrating the utility of a universal methodology for the systematical study of herbal medicines. Copyright © 2016 John Wiley & Sons, Ltd.