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

Rationale: Gleditsiae spina (GS) is an important herb 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 its anticancer, detoxication, detumescence, apocenosis, and antiparasitic effects. Although some of its ingredients have been isolated and identified, most active constituents remain unknown. Past research mostly exploited nuclear magnetic resonance for the identification of compounds, which is suitable for monomers only. Moreover, the extraction and isolation procedures for obtaining purified molecules are time consuming. Therefore, establishing an efficient approach will assist in rapid discovery of the potential active ingredients of GS. The present study aimed to identify the chemical constituents in GS by a data analysis strategy using ultra-high-performance liquid chromatography combined with quadrupole time-of-flight tandem mass spectrometry.

Methods: First, the theoretical formula of the candidate compound was calculated using the accurate mass of the precursor/adduct ions. Second, the compounds were classified by the diagnostic ions from the MS/MS data. Third, characteristic ion filtering was used to identify the structures. Finally, the diverse skeletons and substitutions were further identified through the neutral loss in the GS.

Results: A total of 277 compounds were identified in GS, comprising 169 flavonoids, 70 lignans, and 38 other compounds. At least 43 potential new compounds were represented.

Conclusions: 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 GS.