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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

Simiao Wang1,#, Xue Li1,#, Boxue Chen1, Shitong Li1, Jiali Wang1, Jing Wang2, Mingshuo Yang3, Xiaoyan Xu1, Hongda Wang1, Wenzhi Yang1,*
1 State Key Laboratory of Component-Based Chinese Medicine, Tianjin Key Laboratory of TCM Chemistry and Analysis, Tianjin University of Traditional Chinese Medicine, Tianjin, 301617, China
2 Waters Technology Co., Ltd., Beijing, 101102, China
3 School of Computing Science, University of Glasgow, Glasgow, G12 8RZ, UK
# Simiao Wang & Xue Li contributed equally to this work
* Corresponding Author: Wenzhi Yang. Email:
(This article belongs to this Special Issue: Plant Bioactive Compounds-Chemotaxonomic Significance, Antioxidant Properties, Potential Application as Food Ingredients as well as Therapeutics, and the Analytical Technology in Their Efficient Discovery)

Phyton-International Journal of Experimental Botany 2022, 91(3), 541-567. https://doi.org/10.32604/phyton.2022.018571

Received 03 August 2021; Accepted 08 September 2021; Issue published 26 October 2021

Abstract

The complex composition of herbal metabolites necessitates the development of powerful analytical techniques aimed to identify the bioactive components. The seeds of Descurainia sophia (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-MS2 data were acquired by the data-independent high-definition MSE (HDMSE) 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 HDMSE 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, MS1 and MS2 data) was obtained for each component by the developed integral approach, and the results would greatly benefit the quality control of SDS.

Keywords

Descurainia sophia; multicomponent characterization; ultra-high performance liquid chromatography; ion mobility/quadrupole time-of-flight mass spectrometry; high-definition MSE; flavonoid

Cite This Article

Wang, S., Li, X., Chen, B., Li, S., Wang, J. et al. (2022). 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. Phyton-International Journal of Experimental Botany, 91(3), 541–567.

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This work is licensed under a Creative Commons Attribution 4.0 International License , which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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