A targeted strategy to analyze untargeted mass spectral data: Rapid chemical profiling of Scutellaria baicalensis using ultra-high performance liquid chromatography coupled with hybrid quadrupole orbitrap mass spectrometry and key ion filtering
A targeted strategy to analyze untargeted mass spectral data: Rapid chemical profiling of Scutellaria baicalensis using ultra-high performance liquid chromatography coupled with hybrid quadrupole orbitrap mass spectrometry and key ion filtering
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分析非目标质谱数据的有针对性的策略：使用超高效液相色谱结合混合四极杆轨道阱质谱和关键离子过滤对黄芩进行快速化学分析
DOI：
10.1016/j.chroma.2016.02.079
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发表时间：
2016-04-08
影响因子：
4.1
通讯作者：
Ye, Min
中科院分区：
文献类型：
--
作者：
Qiao, Xue;Li, Ru;Ye, Min
用串联质谱仪鉴定天然产物的结构需要进行繁琐的光谱分析。在这里，我们报告了一种有针对性的采集后数据处理策略，关键离子过滤(KIF)，以分析非目标质谱学数据。这一策略包括四个步骤：(1)超高效液相色谱-四极杆轨道质谱仪(UHPLC/Orbitrap-MS)的非靶向数据采集；(2)根据天然化合物的诊断MS/MS碎片和保守的亚结构建立关键离子数据库；(3)对采集的数据进行高分辨率关键离子过滤以识别亚结构；(4)通过分析目标化合物的MS/MS光谱来鉴定其结构。中草药黄芩被用来说明这一策略。采用C-18色谱柱(1.8微米，2.1×150 mm)，以乙腈、甲醇和含0.1%甲酸的水为洗脱剂，20min内完成分离。化合物以(-)-ESI模式进行检测，并以非靶向方式记录其MS/MS谱。然后从LC/MS数据中筛选出关键离子，以识别黄酮类、黄烷类、O-/C-糖苷和苯乙醇苷。共鉴定了132个化合物，其中59个为首次报道。这项研究为快速分析复杂草药提取物的化学成分提供了一种有效的数据处理策略。(C)2016爱思唯尔B.V.保留所有权利。
Structural identification of natural products by tandem mass spectrometry requires laborious spectral analysis. Herein, we report a targeted post-acquisition data processing strategy, key ion filtering (KIF), to analyze untargeted mass spectral data. This strategy includes four steps: (1) untargeted data acquisition by ultra-high performance liquid chromatography coupled with hybrid quadrupole orbitrap mass spectrometry (UHPLC/orbitrap-MS); (2) construction of a key ion database according to diagnostic MS/MS fragmentations and conservative substructures of natural compounds; (3) high-resolution key ion filtering of the acquired data to recognize substructures; and (4) structural identification of target compounds by analyzing their MS/MS spectra. The herbal medicine Huang-Qin (Scutellaria baicalensis Georgi) was used to illustrate this strategy. Its extract was separated within 20 min on a C-18 column (1.8 mu m, 2.1 x 150 mm) eluted with acetonitrile, methanol, and water containing 0.1% formic acid. The compounds were detected in the (-)-ESI mode, and their MS/MS spectra were recorded in the untargeted manner. Key ions were then filtered from the LC/MS data to recognize flavones, flavanones, O-/C-glycosides, and phenylethanoid glycosides. Finally, a total of 132 compounds were identified from Huang-Qin, and 59 of them were reported for the first time. This study provides an efficient data processing strategy to rapidly profile the chemical constituents of complicated herbal extracts. (C) 2016 Elsevier B.V. All rights reserved.