Global Profiling and Novel Structure Discovery Using Multiple Neutral Loss/Precursor Ion Scanning Combined with Substructure Recognition and Statistical Analysis (MNPSS): Characterization of Terpene-Conjugated Curcuminoids in Curcuma longa as a Case Study

摘要: To fully understand the chemical diversity of an herbal medicine is challenging. In this work, we describe a new approach to globally profile and discover novel compounds from extract using multiple neutral loss/precursor ion scanning combined with substructure recognition statistical analysis. Turmeric (the rhizomes Curcuma longa L.) was used as example. This consists three steps: (i) obtain information; (ii) targeted identification by extracted current recognition; (iii) untargeted total multivariate analysis structures. Using approach, 846 terpecurcumins (terpene-conjugated curcuminoids) were discovered turmeric, including number potentially compounds. Furthermore, two unprecedented (terpecurcumins X Y) purified, their structures identified NMR spectroscopy. study extended application mass spectrometry global profiling natural products in medicines could help chemists rapidly complex matrix.