基于前离子选择的UHPLC-Q-TOF-MS/MS技术快速筛查加味定志丸中的化学成分

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中文摘要：本研究建立一种基于前离子选择(precursor ion selection，PIS)采集策略的超高效液相色谱-四极杆-飞行时间质谱(UHPLC-Q-TOF-MS)分析方法，全面快速筛查加味定志丸(Jiawei Dingzhi pills，JWDZP)中成分。利用在线数据库和文献统计复方药味的化学成分，共计1 921个，经来源互证、统一成分名称、合并多药味归属成分、去掉弱极性分子后，构建了包含450个成分的JWDZP化学成分数据库。采用Acquity UPLC HSS T3柱(100 mm × 2。1 mm，1。8 μm)，以0。1％甲酸水(A)-乙腈(B)为流动相，流速0。35 mL·min-1，柱温35 ℃，电喷雾离子源，在正、负离子模式下基于PIS采集策略采集质谱数据，通过精确分子量匹配筛查数据库中的化学成分，利用其特征碎片离子、中性丢失、文献质谱数据比对进行结构确认，部分化合物利用对照品进行确认。共从JWDZP提取物中筛查到176个化合物，其中26个化合物经过对照品比对确认。这些化合物包含君药成分96个，共流出离子强度低成分34个。本研究建立的PIS-UHPLC-Q-TOF-MS/MS方法能快速全面筛查JWDZP中的化学成分，增强对共流出离子强度低成分的筛查，为JWDZP物质基础研究提供依据。

外文标题：Rapid screening the chemical components in Jiawei Dingzhi pills using precursor ion selection UHPLC-Q-TOF-MS/MS

外文摘要：A precursor ion selection(PIS)based ultra high performance liquid chromatography-quadrupole time of flight mass spectrometry(UHPLC-Q-TOF-MS)analytical method was used to screen the chemical components in Jiawei Dingzhi pills(JWDZP)comprehensively and rapidly.To compile the components of the compound medicine,a total of 1 921 components were found utilizing online databases and literature.After verifying the sources,unifying the component names,merging the multi-flavor attributed components,and removing the weak polar molecules,450 components were successfully retained.The Acquity UPLC HSS T3 column(100 mm ×2.1 mm,1.8 pm)was used,with a 0.1％formic acid water(A)-acetonitrile(B)as the mobile phase.The flow rate was 0.35 mL·min-1,the column temperature was 35 ℃,and an electrospray ion source was used.Data was collected with the PIS strategy in both positive and negative ion modes.Compounds were screened through matching accurate molecular weight of the database,and identified according to MS/MS data(characteristic fragment ions and neutral loss),with comparison of reference.Some compounds were confirmed using standard products.A total of 176 compounds were screened out in the extract of JWDZP,among which 26 compounds were confirmed by standard products.These compounds include 96 components from the sovereign drug,and 34 coefflux components with low ion intensity.The PIS-UHPLC-Q-TOF-MS/MS method established in this study can quickly and comprehensively screen the chemical components of JWDZP,which enhanced the screening rate of components with co-elution compounds of low ion intensities and provided a basis for the study of the material foundation of JWDZP.

外文关键词：

Jiawei Dingzhi pillUHPLC-Q-TOF-MS/MSchemical componentprecursor ion selectionstructural identification

作者：

魏祖英、方聪、陈奎、杨浩澜、刘洁、贾志鑫、李月婷、肖红斌

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作者单位：

北京中医药大学中药学院,北京 100029

北京中医药大学中药分析与转化研究中心,北京 100029

江西中医药大学,江西南昌 330000

北京中医药大学北京中医药研究院,北京 100029

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关键词：

加味定志丸 UHPLC-Q-TOF-MS/MS 化学成分前离子选择采集结构鉴定

基金：

国家自然科学基金面上项目国家自然科学基金青年基金项目国家中医药管理局高水平中医药重点学科(中药分析学)建设项目

项目编号：

8217395782204599zyyzdxk-2023265

出版年：

2024

DOI：

10.16438/j.0513-4870.2024-0115

药学学报

中国药学会中国医学科学院药物研究所

药学学报

CSTPCD北大核心

影响因子：1.274

ISSN：0513-4870

年,卷(期)：2024.59(8)