title: 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.
abstract: 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 (34)S isotopic ion is drastically affected by (13)C2 and (18)O. Thus, we present a new method for a fine isotopic pattern filter (FIPF) based on the separated M + 2 ions ((12)C(x)(1)H(y)(16)O(z)(32)S(13)C2(18)O, (12)C(x+2)(1)H(y)(16)O(z+1)(34)S, 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 (HRMS(n)). 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.
authors.affiliation: National Engineering Laboratory for TCM Standardization Technology, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 501 Haike Road, Shanghai 201203, China.
authors.forename: Min
authors.initials: M
authors.lastname: Yang
authors.affiliation: ThermoFisher Scientific (China) Co., Ltd, No 6 Building, 27 Xinjinqiao Road, Shanghai 201206, China.
authors.forename: Zhe
authors.initials: Z
authors.lastname: Zhou
authors.affiliation: National Engineering Laboratory for TCM Standardization Technology, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 501 Haike Road, Shanghai 201203, China. Electronic address: daguo@simm.ac.cn.
authors.forename: De-an
authors.initials: DA
authors.lastname: Guo
mesh_terms: D000465:Algorithms; D002623:Chemistry Techniques, Analytical / Q000379:methods*; D005374:Filtration; D057166:High-Throughput Screening Assays; D007554:Isotopes; D013058:Mass Spectrometry; D015394:Molecular Structure; D010946:Plants, Medicinal / Q000737:chemistry*; D029908:Pueraria / Q000737:chemistry*; D013455:Sulfur / Q000032:analysis* / Q000737:chemistry*; D013997:Time Factors
chemical_list: D007554:Isotopes; D013455:Sulfur
keywords: Fine isotopic pattern filter; Orbitrap; Pueraria; S-derivative; Ultra-high-resolution mass