# Rapid Analysis of the Chemical Composition of Xiaoban Kangfu Capsules Based on UHPLC-Q-Exactive Orbitrap MS/MS Combined with Molecular Networks

## TL;DR

This paper introduces a new method to identify and visualize the chemical components of Xiaoban Kangfu capsules using advanced mass spectrometry and molecular networks.

## Contribution

The study introduces a validated UHPLC-Q-Exactive Orbitrap MS/MS method for comprehensive profiling of XBKF capsule constituents.

## Key findings

- 170 compounds were identified in XBKF capsules, including flavonoids, phenolic acids, and terpenoids.
- The method enables accurate annotation and visualization of chemical components via GNPS molecular networks.
- The approach offers a reliable and sensitive strategy for quality control of XBKF capsules.

## Abstract

Background/Objectives: Natural medicine analysis remains challenging due to chemical diversity. To the best of our knowledge, the comprehensive identification of multiple chemical constituents in Xiaoban Kangfu (XBKF) capsules has not been reported. Therefore, a combined approach utilizing ultra-high-performance liquid chromatography quadrupole-Exactive Orbitrap mass spectrometry (UHPLC-Q-Exactive Orbitrap MS) and molecular network analysis needs to be developed to comprehensively characterize the chemical constituents of XBK capsules in heat-clearing and toxin-eliminating granules, thereby enhancing annotation accuracy and enabling visualization. Methods: Firstly, chromatographic and mass spectrometry conditions were optimized to achieve good separation and a rich signal response. Subsequently, the literature searches, database consultations, and reference standards were employed to enhance annotation reliability. Finally, the raw data acquired under optimized conditions were uploaded to Global Natural Products Social (GNPSs), enabling component visualization by linking precursor ions of similar structural features with identical colors. Results: A total of 170 compounds were identified from this medicinal resource for the first time, including 50 flavonoids, 34 phenolic acids, 16 terpenoids, 14 quinones, 14 organic acids, eight coumarins, ive carbohydrates, and 29 other compounds. Conclusions: This study establishes a robust UHPLC-Q-Exactive Orbitrap MS/MS strategy for the comprehensive chemical profiling of XBKF capsules. The use of the presented validated analytical method for the comprehensive quality control of XBKF capsules is highly promising, offering fast, highly sensitive, and reliable analysis.