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

doi:10.1016/j.aca.2015.07.050

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	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
	Yang, Min 1; Zhou, Zhe 2; Guo, De-an1
刊名	ANALYTICA CHIMICA ACTA
	2015-09-24
卷号	894 页码:44-53
关键词	Fine isotopic pattern filter Ultra-high-resolution mass Orbitrap Pueraria S-derivative
ISSN号	0003-2670
DOI	10.1016/j.aca.2015.07.050
文献子类	Article
英文摘要	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.
资助项目	National Natural Science Foundation of China[81373965] ; National Natural Science Foundation of China[81001630] ; Major Project of Knowledge Innovation Program of the Chinese Academy of Sciences[KSCX2-YW-R-166] ; Twelfth Five-Year National Science & Technology Support Program[2012BAI29B06] ; National Science & Technology Major Project "Key New Drug Creation and Manufacturing program" of the People's Republic of China[2011ZX09307-002-03]
WOS关键词	CONSTITUENTS ; METABOLITES ; LOBATA ; ROOTS
WOS研究方向	Chemistry
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000361832000005
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/276393]
专题	上海中药现代化研究中心
通讯作者	Guo, De-an
作者单位	1.Chinese Acad Sci, Natl Engn Lab TCM Standardizat Technol, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China; 2.ThermoFisher Sci China Co Ltd, Shanghai 201206, Peoples R China
推荐引用方式 GB/T 7714	Yang, Min,Zhou, Zhe,Guo, De-an. 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[J]. ANALYTICA CHIMICA ACTA,2015,894:44-53.
APA	Yang, Min,Zhou, Zhe,&Guo, De-an.(2015).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.ANALYTICA CHIMICA ACTA,894,44-53.
MLA	Yang, Min,et al."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".ANALYTICA CHIMICA ACTA 894(2015):44-53.