Global detection and identification of components from Yunnan Baiyao based on liquid chromatography hybrid ion trap time-of-flight mass spectrometry : Liquid Chromatography

Traditional Chinese medicine (TCM) has been used for thousands of years to treat or prevent disease. The health care paradigm has shifted from a focus on disease to TCM therapy with a holistic approach. However, the actual value of TCM has not been fully recognized worldwide due to a lack of scientific approaches to its study. Today omics has become practically available, and resembles TCM in many aspects, and can serve as a key driving force for the translation of the traditional Chinese medical formulae (chinmediformulae) into practice, and will develop and advance the concept of the metabolomics of chinmediformulae (chinmedomics). Chinmedomics seeks to elucidate the therapeutic and synergistic properties and metabolism of chinmediformulae and the involved metabolic pathways using modern analytical techniques. It is an integral part of top-down systems biology, which aims to improve understanding of chinmediformulae. This approach of combining chinmedomics with chinmediformulae with modern health care systems may lead to a revolution in TCM therapy. Although the scientific study of chinmedomics is at an early stage and requires further scrutiny and validation, the approach has major implications to improve the efficacy of chinmediformulae. This article introduces and reviews the concept of chinmedomics, and highlights recent examples of the approach, which are presented for description and discussion.

This study was to develop and evaluate a practical approach of mass defect filtering (MDF), a post-acquisition data processing technique, for the rapid classification of complicated peaks into well-known chemical families based on the exact mass acquired by high resolution mass spectrometry. The full-scan LC-MS/MS data of the Ophiopogon japonicus extract was acquired using high performance liquid chromatography coupled with hybrid quadrupole-time of flight (LCMS-Q-TOF) system which features high resolution, mass accuracy, and sensitivity. To remove the interferences of the complex matrix, MDF approach was developed and employed to rapidly pick out the peaks of ophiopogonins and ophiopogonones from full-scan mass chromatograms. The accuracy of MDF was evaluated in reference to the result of structural identification. After the MDF based classification, both target and non-target components in Ophiopogon japonicus extract were characterized based on the detailed fragment ions analysis in the hybrid ion trap and time-of-flight mass spectrometry (LCMS-IT-TOF). By this approach, more than 50 ophiopogonins and 27 ophiopogonones were structurally characterized. The present results of rapid detection and identification of ophiopogonins and ophiopogonones suggest that the proposed MDF approach based on the high-resolution mass spectrometry data would be expected adaptable to the analysis of other herbal components.

Spatholobus suberectus is a widely used herb in traditional medicine for the treatment of blood stasis syndrome and related diseases. In this work, a potential ultrasonic/microwave assisted extraction (UMAE) method was developed for efficient sample pretreatment, and a diagnostic ion filtering strategy with liquid chromatography-quadrupole time-of-flight mass spectrometry (LC-Q-TOF-MS) was established for rapid characterization of flavonoids in S. suberectus. The factors of UMAE influencing the extraction yield of flavonoids of S. suberectus were evaluated. The optimal conditions were determined as: microwave power of 300 W, extraction time of 450 s, 70% methanol as extraction solvent, solvent to solid ratio of 20 mL/g, ultrasound power of 50 W, extraction temperature of 80 °C, and one extraction cycle. Compared with commonly used extraction methods, UMAE showed higher efficiency and shorter extraction time for sample preparation. Subsequently, the major diagnostic ions and fragmentation pathways of flavonoids in Q-TOF-MS were summarized with available reference compounds. Using a new diagnostic ion filtering strategy, a rapid screening and identification of thirty-eight compounds was achieved in real S. suberectus samples. The results of this study clearly demonstrate the potential of UMAE for efficient extraction and LC-Q-TOF-MS for rapid and sensitive structural elucidation of flavonoids in S. suberectus, and open perspectives for similar studies on other medicinal herbs.