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Identification of the chemical components of Saussurea involucrata by high‐resolution mass spectrometry and the mass spectral trees similarity filter technique
Author(s) -
Jia Zhixin,
Wu Caisheng,
Jin Hongtao,
Zhang Jinlan
Publication year - 2014
Publication title -
rapid communications in mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.528
H-Index - 136
eISSN - 1097-0231
pISSN - 0951-4198
DOI - 10.1002/rcm.7014
Subject(s) - chemistry , chromatography , mass spectrometry , chemical constituents , sesquiterpene , stereochemistry
RATIONALE Saussurea involucrata is a rare traditional Chinese medicine (TCM) that displays anti‐fatigue, anti‐inflammatory and anti‐tumor effects. In this paper, the different chemical components of Saussurea involucrata were characterized and identified over a wide dynamic range by high‐performance liquid chromatography coupled with high‐resolution hybrid mass spectrometry (HPLC/HRMS/MS n ) and the mass spectral trees similarity filter (MTSF) technique. METHODS The aerial parts of Saussurea involucrata were extracted with 75% ethanol. The partial extract was separated on a chromatography column to concentrate the low‐concentration compounds. Mass data were acquired using full‐scan mass analysis (resolving power 50 000) with data‐dependent incorporation of dynamic exclusion analysis. The identified compounds were used as templates to construct a database of mass spectral trees. Data for the unknown compounds were matched with those templates and matching candidate structures were obtained. RESULTS The detected compounds were characterized based on matching to candidate structures by the MTSF technique and were further identified by their accurate mass weight, multiple‐stage analysis and fragmentation patterns and through comparison with literature data. A total of 38 compounds were identified including 19 flavones, 11 phenylpropanoids and 8 sphingolipids. Among them, 7 flavonoids, 8 phenylpropanoids and 8 sphingolipids were identified for the first time in Saussurea involucrata . CONCLUSIONS HPLC/HRMS/MS n combined with MTSF was successfully used to discover and identify the chemical compounds in Saussurea involucrata . The results indicated that this combined technique was extremely useful for the rapid detection and identification of the chemical components in TCMs. Copyright © 2014 John Wiley & Sons, Ltd.