A strategy for fast screening and identification of sulfur derivatives in medicinal Pueraria species based on the fine isotopic pattern filtering method using ultra-high-resolution mass spectrometry
A strategy for fast screening and identification of sulfur derivatives in medicinal Pueraria species based on the fine isotopic pattern filtering method using ultra-high-resolution mass spectrometry
复制标题
基于超高分辨率质谱精细同位素模式过滤方法快速筛选鉴定药用葛根中硫衍生物的策略
DOI：
10.1016/j.aca.2015.07.050
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发表时间：
2015-09-24
影响因子：
6.2
通讯作者：
Guo, De-an
中科院分区：
文献类型：
--
作者：
Yang, Min;Zhou, Zhe;Guo, De-an
含硫化合物通常存在于植物、真菌和动物中。据报道，其中大多数具有各种生物活性。同位素模式滤波器（IPF）是筛选具有不同同位素模式化合物的有力工具。在过去的几十年里，IPF主要用于研究含Cl-和Br-的化合物。据我们所知，该算法很少用于筛选含S化合物，特别是当与色谱分析相结合时，因为S-34同位素离子受到C-13（2）和O-18的强烈影响。因此，我们提出了一种基于分离的M + 2离子的精细同位素模式滤波器（FIPF）的新方法（（CxHyOzSC2O）-C-12-H-1-O-16-S-32-C-13-O-18，（Cx+2 HyOz +1 S）-C-12-H-1-O-16-S-34，暂命名为M +2 OC和M + 2S），具有超高分辨率质量（100，000 FWHM@400 m/z）筛选中药（TCM）中的硫衍生物。这种更精细的算法通过方便的过滤器进行操作，包括M +2 OC和M + 2S相对于M的精确质量偏移以及它们与M相比的相对强度。该方法进行了验证，在各种质量分辨率，质量精度，和筛选阈值的灵活的元素组成。利用所建立的FIPF方法，从常用药用葛根中分离出12种S-衍生物，其中9种经高分辨多级质谱（HRMSn）初步鉴定。用这些化合物评价市售葛根产品中含硫化合物的情况。这里提出的策略提供了一个有前途的应用IPF方法在一个新的领域。(C)2015年由Elsevier B. V.出版
Sulfurous compounds are commonly present in plants, fungi, and animals. Most of them were reported to possess various bioactivities. Isotopic pattern filter (IPF) is a powerful tool for screening compounds with distinct isotope pattern. Over the past decades, the IPF was used mainly to study Cl-and Br-containing compounds. To our knowledge, the algorithm was scarcely used to screen S-containing compounds, especially when combined with chromatography analyses, because the S-34 isotopic ion is drastically affected by C-13(2) and O-18. Thus, we present a new method for a fine isotopic pattern filter (FIPF) based on the separated M + 2 ions ((CxHyOzSC2O)-C-12-H-1-O-16-S-32-C-13-O-18, (Cx+2HyOz+1S)-C-12-H-1-O-16-S-34, tentatively named M + 2OC and M + 2S) with an ultra-high-resolution mass (100,000 FWHM @ 400 m/z) to screen sulfur derivatives in traditional Chinese medicines (TCM). This finer algorithm operates through convenient filters, including an accurate mass shift of M + 2OC and M + 2S from M and their relative intensity compared to M. The method was validated at various mass resolutions, mass accuracies, and screening thresholds of flexible elemental compositions. Using the established FIPF method, twelve S-derivatives were found in the popular medicinal used Pueraria species, and 9 of them were tentatively identified by high-resolution multiple stage mass spectrometry (HRMSn). The compounds were used to evaluate the sulfurous compounds' situation in commercially purchased Pueraria products. The strategy presented here provides a promising application of the IPF method in a new field. (C) 2015 Published by Elsevier B.V.