Dimension-Enhanced Ultra-High Performance Liquid Chromatography/Ion Mobility-Quadrupole Time-of-Flight Mass Spectrometry Combined with Intelligent Peak Annotation for the Rapid Characterization of the Multiple Components from Seeds of Descurainia sophia

The complex composition of herbal metabolites necessitates the development powerful analytical techniques aimed to identify bioactive components. seeds Descurainia sophia (SDS) are utilized in China as a cough and asthma relieving agent. Herein, dimension-enhanced integral approach, by combining ultra-high performance liquid chromatography/ion mobility-quadrupole time-of-flight mass spectrometry (UHPLC/IM-QTOF-MS) intelligent peak annotation, was developed rapidly characterize multicomponents from SDS. Good chromatographic separation achieved within 38 min on UPLC CSH C18 (2.1 × 100 mm, 1.7 μm) column which eluted 0.1% formic acid water (water phase) acetonitrile (organic phase). Collision-induced dissociation-MS2 data were acquired data-independent high-definition MSE (HDMSE) both negative positive electrospray ionization modes. A major components knockout strategy applied improve characterization those minor ingredients enhancing injection volume. Moreover, self-built chemistry library established, could be matched UNIFI software enabling automatic annotation obtained HDMSE data. As result applying workflows further confirmation process, total 53 compounds identified or tentatively characterized SDS, including 29 flavonoids, one uridine derivative, four glucosides, lignin, phenolic compound, 17 others. Notably, four-dimensional information related structure (e.g., retention time, collision cross section, MS1 MS2 data) for each component results would greatly benefit quality control