用SIRIUS和液相色谱-高分辨率质谱法系统分析龙胆的化学成分

IF 1.8 3区化学 Q4 BIOCHEMICAL RESEARCH METHODS

Rapid Communications in Mass Spectrometry Pub Date : 2025-02-17 DOI:10.1002/rcm.10005

Zhihong Yan, Jing Ning, Zhen Luo, Dongfang Li, Huiyu Wang, Xiaoyu Xie

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引用次数: 0

摘要

龙胆草（Gentiana urnula Harry Sm）是一种常用的传统中药（TCM），用于治疗黄疸、胃肠道溃疡和流感等一系列疾病。尽管其用途广泛，但缺乏对其化学成分的全面研究。方法采用天狼星光谱（SIRIUS）、定量结构-保留关系（QSRR）和液相色谱-高分辨率质谱（LC-HRMS）技术对龙胆药材进行鉴定。结果基于保留时间（tR）、MS1和MS/MS，共鉴定出213个化合物，具有较高的置信度。213个化合物中，26个化合物首次在龙胆中得到阳性鉴定。通过MS/MS对5000多种化合物进行了分类。在空间分布上，根和茎的化合物具有相似性，而叶和花的化合物具有差异性。结论本研究为进一步研究龙胆的生物活性和药理机制奠定了基础。

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Systematic Analysis of the Chemical Components of Gentiana urnula Harry Sm Using SIRIUS and Liquid Chromatography High-Resolution Mass Spectrometry

Rationale

Gentiana urnula Harry Sm is a frequently utilized traditional Chinese medicine (TCM) with applications in the treatment of a range of ailments including jaundice, gastrointestinal ulcers, and influenza. Despite its widespread uses, there is a lack of comprehensive researches on the chemical composition.

Methods

This study integrated SIRIUS, quantitative structure-retention relationship (QSRR), and liquid chromatography high-resolution mass spectrometry (LC-HRMS) to identify the compounds in Gentiana urnula Harry Sm.

Results

A total of 213 compounds were identified with high confidence based on retention time (t_R), MS¹, and MS/MS. Among the 213 compounds, 26 compounds were positively identified firstly in Gentiana urnula Harry Sm. More than 5000 compounds were classified based on MS/MS. Spatial distribution revealed the similarities in compound between roots and stems, while differences were observed between leaves and flowers.

Conclusions

This study lays the foundation for further investigations into the biological activity and pharmacological mechanism of Gentiana urnula Harry Sm.

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来源期刊

Rapid Communications in Mass Spectrometry 化学-分析化学

CiteScore

4.10

自引率

5.00%

发文量

219

审稿时长

2.6 months

期刊介绍： Rapid Communications in Mass Spectrometry is a journal whose aim is the rapid publication of original research results and ideas on all aspects of the science of gas-phase ions; it covers all the associated scientific disciplines. There is no formal limit on paper length ("rapid" is not synonymous with "brief"), but papers should be of a length that is commensurate with the importance and complexity of the results being reported. Contributions may be theoretical or practical in nature; they may deal with methods, techniques and applications, or with the interpretation of results; they may cover any area in science that depends directly on measurements made upon gaseous ions or that is associated with such measurements.