Abstract
The flower buds of three Panax species (PGF: flower bud of P. ginseng; PQF: flower bud of P. quinquefolius; PNF: flower bud of P. notoginseng), widely consumed as healthcare products, are easily confused particularly in the extracts or traditional Chinese medicine (TCM) formulae. We are aimed to develop an untargeted metabolomics approach, by ultra-high performance liquid chromatography/ion mobility-quadrupole time-of-flight mass spectrometry (UHPLC/IM-QTOF-MS) to unveil the chemical markers diagnostic for the differentiation of PGF, PQF, and PNF. Key parameters affecting chromatographic separation and MS detection were optimized in sequence. Forty-two batches of flower bud samples were analyzed in negative high-definition MSE (HDMSE; enabling three-dimensional separations). Efficient metabolomics data processing was performed by Progenesis QI (Waters, Milford, MA, USA), while pattern-recognition chemometrics was applied for species classification and potential markers discovery. Reference compounds comparison, analysis of both HDMSE and targeted MS/MS data, and retrieval of an in-house ginsenoside library, were simultaneously utilized for the identification of discovered potential markers. Satisfactory conditions for metabolite profiling were achieved on a BEH Shield RP18 column and Vion™ IMS-QTOF instrument (Waters; by setting the capillary voltage of 1.0 kV and the cone of voltage 20 V) within 37 min. A total of 32 components were identified as the potential markers, of which Rb3, Ra1, isomer of m-Rc/m-Rb2/m-Rb3, isomer of Ra1/Ra2, Rb1, and isomer of Ra3, were the most important for differentiating among PGF, PQF, and PNF. Conclusively, UHPLC/IM-QTOF-MS-based metabolomics is a powerful tool for the authentication of TCM at the metabolome level.
Highlights
The authentication of herbal medicine or traditional Chinese medicine (TCM), that is, to identify the genuine species and differentiate the counterfeits and surrogates, is the most important aspect in quality control [1]
Current approaches for authentication of TCM rely on microscopic features, physicochemical properties, thin-layer chromatography (TLC), high performance liquid chromatography (HPLC), and DNA sequencing, etc. [2,3]
It has been demonstrated that selective ion monitoring (SIM) of multiple chemical markers can achieve the qualitative identification of all constituent drugs in a formula, or identification of a single TCM species simultaneously from different formulae [5,6]
Summary
The authentication of herbal medicine or traditional Chinese medicine (TCM), that is, to identify the genuine species and differentiate the counterfeits and surrogates, is the most important aspect in quality control [1]. It has been demonstrated that selective ion monitoring (SIM) of multiple chemical markers can achieve the qualitative identification of all constituent drugs in a formula, or identification of a single TCM species simultaneously from different formulae [5,6]. In this context, the premise is how to discover the potential marker compounds from the complex matrix with both the abundant and minor components being taken into account.
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