@Article{phyton.2022.018571,
AUTHOR = {Simiao Wang, Xue Li, Boxue Chen, Shitong Li, Jiali Wang, Jing Wang, Mingshuo Yang, Xiaoyan Xu, Hongda Wang, Wenzhi Yang},
TITLE = {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 <i>Descurainia sophia</i>},
JOURNAL = {Phyton-International Journal of Experimental Botany},
VOLUME = {91},
YEAR = {2022},
NUMBER = {3},
PAGES = {541--567},
URL = {http://www.techscience.com/phyton/v91n3/45316},
ISSN = {1851-5657},
ABSTRACT = {The complex composition of herbal metabolites necessitates the development of powerful analytical techniques aimed to identify the bioactive components. The seeds of <i>Descurainia sophia</i> (SDS) are utilized in China as a cough and asthma relieving agent. Herein, a dimension-enhanced integral approach, by combining ultra-high performance liquid chromatography/ion mobility-quadrupole time-of-flight mass spectrometry (UHPLC/IM-QTOF-MS) and intelligent peak annotation, was developed to rapidly characterize the multicomponents from SDS. Good chromatographic separation was achieved within 38 min on a UPLC CSH C18 (2.1 × 100 mm, 1.7 μm) column which was eluted by 0.1% formic acid in water (water phase) and acetonitrile (organic phase). Collision-induced dissociation-MS<sup>2</sup> data were acquired by the data-independent high-definition MS<sup>E</sup> (HDMS<sup>E</sup>) in both the negative and positive electrospray ionization modes. A major components knockout strategy was applied to improve the characterization of those minor ingredients by enhancing the injection volume. Moreover, a self-built chemistry library was established, which could be matched by the UNIFI software enabling automatic peak annotation of the obtained HDMS<sup>E</sup> data. As a result of applying the intelligent peak annotation workflows and further confirmation process, a total of 53 compounds were identified or tentatively characterized from the SDS, including 29 flavonoids, one uridine derivative, four glucosides, one lignin, one phenolic compound, and 17 others. Notably, four-dimensional information related to the structure (e.g., retention time, collision cross section, MS<sup>1</sup> and MS<sup>2</sup> data) was obtained for each component by the developed integral approach, and the results would greatly benefit the quality control of SDS.},
DOI = {10.32604/phyton.2022.018571}
}