ComMSnDB-An automatable strategy to identify compounds from MS data sets (identification of gypenosides as an example).

Gynostemma pentaphyllum (Thunb.) Makino is a popular functional food and is also used as an im-portant medicinal plant in China. Gypenoside, the main active constituent in Gynostemma pentaphyl-lum (Thunb.) Makino, belongs to dammarane-type triterpenoid saponins. Due to its high molecular weight and high polarity, it is difficult to obtain complete compound information for gypenoside ex-tracts via mass spectrometry experiments. In this study, an automated targeted data post-processing strategy called Compound MSn Database (ComMSnDB) was designed and established to elucidate compounds in gypenoside extracts based on ultrahigh-performance liquid chromatography quadrupole time-of-flight tandem mass spectrometry (UHPLC-ESI-Q-TOF-MS/MS). As a result, 18 types and 199 main saponin constituents, including 47 potential novel compounds, were tentatively identified from different habitats. At the same time, fifteen gypenoside standard compounds were used to verify the feasibility of the ComMSnDB strategy. These results demonstrated that ComMSnDB offers practical value for quick, automated and effective compound identification.

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