Journal
ANALYTICA CHIMICA ACTA
Volume 894, Issue -, Pages 44-53Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.aca.2015.07.050
Keywords
Fine isotopic pattern filter; Ultra-high-resolution mass; Orbitrap; Pueraria; S-derivative
Categories
Funding
- National Natural Science Foundation of China [81373965, 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]
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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.
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