Chemical Profiling of Chixiaodou Danggui San Using Liquid Chromatography–Tandem Mass Spectrometry With Data Mining Strategy

IF 1.7 3区化学 Q4 BIOCHEMICAL RESEARCH METHODS

Rapid Communications in Mass Spectrometry Pub Date : 2025-09-04 DOI:10.1002/rcm.10134

Ji Chen, Ting Tan, Yun Luo

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引用次数: 0

Abstract

Rationale

Chixiaodou Danggui San (CDS), composed of Vignae semen (VS) and Angelicae sinensis radix (ASR), has been utilized for the treatment of hemorrhoids in China. However, the chemical profiling of CDS remains insufficiently explored. Therefore, it is necessary to establish an accurate and rapid method for the chemical profiling of CDS.

Methods

The structure elucidation of natural products using ultra-high performance liquid chromatography coupled with quadrupole time-of-flight tandem mass spectrometry (UHPLC-QTOF-MS/MS), despite its exceptional capabilities, remains limited due to the complexity of mixtures containing hundreds of compounds. In this study, we utilized the UHPLC-QTOF-MS/MS in conjunction with data mining strategy, incorporating diagnostic fragment ions (DFIs) and neutral loss (NL), for the rapid classification and identification of compounds in CDS.

Results

Consequently, 97 chemical compositions were tentatively characterized, comprising 31 flavonoids, 25 triterpenoid saponins, 11 fatty acids, 10 chlorogenic acids, and 20 others. Out of these, 13 were verified using authentic standards. Twenty-one triterpenoid saponins were tentatively characterized as new compounds, which need to be purified, and were identified by NMR data. It is noteworthy that flavonoids and triterpenoid saponins are exclusive to VS, chlorogenic acid is unique to ASR, while fatty acids and other compounds are present in both VS and ASR.

Conclusions

Our findings represent a crucial step in elucidating the active compounds in CDS for the treatment of hemorrhoids.

Abstract Image

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基于数据挖掘的液相色谱-串联质谱分析赤小豆当归散的化学性质

赤消豆当归散（CDS）是由枳实（VS）和当归（ASR）组成，在中国被用于治疗痔疮。然而，CDS的化学谱分析仍然没有得到充分的探索。因此，有必要建立一种准确、快速的CDS化学谱分析方法。方法利用超高效液相色谱-四极杆飞行时间串联质谱法（UHPLC-QTOF-MS/MS）对天然产物进行结构分析，尽管具有出色的能力，但由于含有数百种化合物的混合物的复杂性，仍然受到限制。在本研究中，我们利用UHPLC-QTOF-MS/MS结合数据挖掘策略，结合诊断片段离子（dfi）和中性损失（NL），对CDS中的化合物进行快速分类和鉴定。结果共鉴定出97种化学成分，其中黄酮类化合物31种，三萜皂苷25种，脂肪酸11种，绿原酸10种，其他化合物20种。其中，13项采用真实标准进行了验证。21个三萜皂苷被初步鉴定为新化合物，需要进行纯化，并通过NMR数据进行了鉴定。值得注意的是，黄酮类和三萜皂苷是紫花苜蓿所特有的，绿原酸是紫花苜蓿所特有的，脂肪酸等化合物在紫花苜蓿和紫花苜蓿中都存在。结论：我们的发现为阐明CDS治疗痔疮的活性化合物迈出了关键的一步。

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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.