Rapid chemome profiling of Artemisia capillaris Thunb. using direct infusion-mass spectrometry

Abstract

Background: As one of the most popular traditional Chinese medicines (TCMs) for the treatment of various liver diseases, virgate wormwood herb (Artemisia capillaris Thunb.) has a long application history in TCM practices. It has been well established that the chemical composition is responsible for the pronounced therapeutic spectrum of A. capillaris. Although they are comprehensive, the time-intensive liquid chromatography coupled to tandem mass spectrometry (LC–MS/MS) assays cannot fully satisfy the analytical measurement workload from many test samples. Direct infusion-MS/MS (DI–MS/MS) may be the optimal choice to achieve high-throughput analysis if the mass spectrometer can universally record MS2 spectra. Methods: According to the application of gas phase ion fractionation concept, the MS/MSALL program enables to gain MS2 spectrum for each nominal m/z value with a data-independent acquisition algorithm via segmenting the entire MS1 ion cohort into sequential ion pieces with 1 Da width, when sufficient measurement time is allowed by DI approach. Here, rapid clarification of the chemical composition was attempted for A. capillaris using DI–MS/MSALL. A. capillaris extract was imported directly into the electrospray ionization interface to obtain the MS/MSALL measurement. After the MS1-MS2 dataset was well organized, we focused on structural characterization through retrieving information from the available databases and literature. Results: Twenty-six compounds were found, including 12 caffeoyl quinic acid derivatives, 7 flavonoids, and 7 compounds belonging to other chemical families. Among them, 24 ones were structurally identified. Compared with the LC–MS/MS technique, DI–MS/MSALL has the advantages of low-costing, solvent-saving, and time-saving. Conclusions: Chemical profiling of A. capillaris extract was accomplished within 5 min by DI–MS/MSALL, and this technique can be an alternative choice for chemical profile characterization of TCMs due to its extraordinary high-throughput advantage.

Keywords

• Artemisia capillaris Thunb.
• Chemome characterization
• Gas phase ion fractionation
• Mass fragmentation pathway
• MS/MSALL