Comprehensive identification and structural characterization of target components from Gelsemium elegans by high-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry based on accurate mass databases combined with MS/MS spectra
Comprehensive identification and structural characterization of target components from Gelsemium elegans by high-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry based on accurate mass databases combined with MS/MS spectra
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DOI：
10.1002/jms.3937
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发表时间：
2017-06-01
影响因子：
2.3
通讯作者：
Liu, Zhao-Ying
中科院分区：
文献类型：
--
作者：
Liu, Yan-Chun;Xiao, Sa;Liu, Zhao-Ying
本研究报告了一种适用的分析策略，基于精确质量数据库与 MS/MS 谱图的结合，使用高效液相色谱四极杆飞行时间质谱 (LC-QqTOF MS) 对钩吻中的目标成分进行全面鉴定和结构表征。创建的数据库包括来自钩吻的 204 种成分的精确质量和元素组成及其结构数据。通过数据相关的自动 MS/MS 模式获得准确的 MS 和 MS/MS 谱图，然后从样品的 LC-QqTOF MS 原始数据中提取潜在化合物。使用数据库进行同样的匹配，以搜索样品中的目标成分。首次通过手动解释准确的 MS/MS 谱图对检测到的组分的结构进行了初步表征。从秀丽隐杆线虫粗提物中成功检测到了总共 57 种成分并进行了结构表征，但未能区分某些异构体。该分析策略通用且高效，避免了分离和纯化程序，能够对钩吻目标成分进行全面的结构表征，并且广泛适用于钩吻制剂中衍生的复杂混合物。版权所有 (C) 2017 约翰·威利父子有限公司
This study reports an applicable analytical strategy of comprehensive identification and structure characterization of target components from Gelsemium elegans by using high-performance liquid chromatography quadrupole time-of-flight mass spectrometry (LC-QqTOF MS) based on the use of accurate mass databases combined with MS/MS spectra. The databases created included accurate masses and elemental compositions of 204 components from Gelsemium and their structural data. The accurate MS and MS/MS spectra were acquired through data-dependent auto MS/MS mode followed by an extraction of the potential compounds from the LC-QqTOF MS raw data of the sample. The same was matched using the databases to search for targeted components in the sample. The structures for detected components were tentatively characterized by manually interpreting the accurate MS/MS spectra for the first time. A total of 57 components have been successfully detected and structurally characterized from the crude extracts of G. elegans, but has failed to differentiate some isomers. This analytical strategy is generic and efficient, avoids isolation and purification procedures, enables a comprehensive structure characterization of target components of Gelsemium and would be widely applicable for complicated mixtures that are derived from Gelsemium preparations. Copyright (C) 2017 John Wiley & Sons, Ltd.