Comprehensive profiling of chemical composition in Gleditsiae spina using liquid chromatography coupled with electrospray ionization quadrupole time-of-flight mass spectrometry.

Abstract

Gleditsiae spina is an important herb. It is used in traditional and folk medicinal systems of East Asian countries for its various medicinal properties. In China, it has been traditionally used through the centuries for anticancer, detoxication, detumescence, apocenosis, and antiparasitic effects. Although some of its ingredients have been isolated and identified, most active constituents remain unknown. The past research mostly exploited NMR for the identification of compounds, which is suitable for monomers only. Moreover, the extraction and isolation procedures are time-consuming for obtaining purified molecules. Therefore, establishing an efficient approach will assist rapid discovery of the potential active ingredients of Gleditsiae spina. The present study aimed to identify the chemical constituents in Gleditsiae spina by a data analysis strategy using ultra-high liquid chromatography combined with quadrupole time-of-flight tandem mass spectrometry. Firstly, the theoretical formula of the candidate compound was calculated by the accurate mass of precursor/adduct ions. Secondly, the compounds were classified by the diagnostic ions from the MS/MS data. Thirdly, characteristic ion filtering was used to identify the structures. Finally, the diverse skeletons and substitutions were further identified through the neutral loss in the Gleditsiae spina. A total of 277 compounds were identified in Gleditsiae spina, including 169 flavonoids, 70 lignans, and 38 other compounds. At least 43 potential new compounds were represented. This experiment devised an efficient and systematic method for detecting complex compounds and provided a foundation for future research into bioactive ingredients and quality control of Gleditsiae spina.