title: Identification of the chemical constituents of Chinese medicine Yi-Xin-Shu capsule by molecular feature orientated precursor ion selection and tandem mass spectrometry structure elucidation.
abstract: The incomplete identification of the chemical components of traditional Chinese medicinal formula has been one of the bottlenecks in the modernization of traditional Chinese medicine. Tandem mass spectrometry has been widely used for the identification of chemical substances. Current automatic tandem mass spectrometry acquisition, where precursor ions were selected according to their signal intensity, encounters a drawback in chemical substances identification when samples contain many overlapping signals. Compounds in minor or trace amounts could not be identified because most tandem mass spectrometry information was lost. Herein, a molecular feature orientated precursor ion selection and tandem mass spectrometry structure elucidation method for complex Chinese medicine chemical constituent analysis was developed. The precursor ions were selected according to their two-dimensional characteristics of retention times and mass-to-charge ratio ranges from herbal compounds, so that all precursor ions from herbal compounds were included and more minor chemical constituents in Chinese medicine were identified. Compared to the conventional automatic tandem mass spectrometry setups, the approach is novel and can overcome the drawback for chemical substances identification. As an example, 276 compounds from the Chinese Medicine of Yi-Xin-Shu capsule were identified.
authors: Institute of Chinese Materia Medica, China Academy of Chinese Medical Sciences, Beijing, China.
authors: Hong-ping
authors: HP
authors: Wang
authors: Institute of Chinese Materia Medica, China Academy of Chinese Medical Sciences, Beijing, China.
authors: Chang
authors: C
authors: Chen
authors: Institute of Chinese Materia Medica, China Academy of Chinese Medical Sciences, Beijing, China.
authors: Yan
authors: Y
authors: Liu
authors: Institute of Chinese Materia Medica, China Academy of Chinese Medical Sciences, Beijing, China.
authors: Hong-Jun
authors: HJ
authors: Yang
authors: Institute of Chinese Materia Medica, China Academy of Chinese Medical Sciences, Beijing, China.
authors: Hong-Wei
authors: HW
authors: Wu
authors: Beijing University of Chinese Medicine, Beijing, China.
authors: Hong-Bin
authors: HB
authors: Xiao
mesh_terms: D004365:Drugs, Chinese Herbal / Q000737:chemistry*; D008516:Medicine, Chinese Traditional; D015394:Molecular Structure; D053719:Tandem Mass Spectrometry / Q000379:methods*
chemical_list: D004365:Drugs, Chinese Herbal; C000610358:yi-xin-shu
keywords: Chemical substances; Mass spectrometry; Molecular features; Precursor ion selection; Traditional Chinese medicine