TY  - EJOU
AU  - Chen, Boxue 
AU  - Wang, Hongda 
AU  - Liu, Meiyu 
AU  - Hu, Wandi 
AU  - Qian, Yuexin 
AU  - Wang, Jiali 
AU  - Liu, Jie 
AU  - Li, Xue 
AU  - Wang, Jing 
AU  - Yang, Wenzhi 

TI  - Rapid Profiling and Characterization of the Multicomponents from the Root and Rhizome of <i>Salvia miltiorrhiza</i> by Ultra-High Performance Liquid Chromatography/Ion Mobility-Quadrupole Time-of-Flight Mass Spectrometry in Combination with Computational Peak Annotation Workflows
T2  - Phyton-International Journal of Experimental Botany

PY  - 2022
VL  - 91
IS  - 5
SN  - 1851-5657

AB  - Herbal components characterization represents a challenging task because of the co-existing of multiple classes of naturally occurring compounds with wide spans of polarity, molecular mass, and the ubiquitous isomerism. The root and rhizome of <i>Salvia miltiorrhiza</i> have been utilized as a reputable traditional Chinese medicine Salviae Miltiorrhizae Radix et Rhizoma (Dan-Shen) in the treatment of cardiovascular disease. Herein, a dimension-enhanced ultra-high performance liquid chromatography/ion mobility/quadrupole time-of-flight mass spectrometry approach in combination with intelligent peak annotation workflows was established aimed to rapidly characterize the multicomponents from <i>S. miltiorrhiza</i>. Due to the sufficient optimization, satisfactory chromatography separation was enabled on an HSS T3 column within 33 min using 0.1% formic acid in water (A) and acetonitrile (B) as the mobile phase, while the data-independent HDMS<sup>E</sup> in both the negative and positive electrospray ionization modes was utilized for the high-coverage MS<sup>2</sup> data acquisition. Streamlined automatic peak annotation by searching an in-house library (recording 198 known compounds) followed by the subsequent confirming steps (e.g., comparison with the reference compounds, fragmentation pathways analysis, and retention behavior comparison, etc.), allowed us to identify or tentatively characterize a total of 86 components (including 50 terpenoids, 21 phenolic acids, and 15 others) from <i>S. miltiorrhiza</i>. Importantly, three-dimensional structure information, such as the retention time, MS<sup>1</sup> and MS<sup>2</sup> data, and collision cross section (CCS), was provided, which can facilitate the more reliable characterization of herbal components.
KW  - Ultra-high perform liquid chromatography/ion mobility/quadrupole time-of-flight mass spectrometry; high-definition MS<sup>E</sup>; automatic peak annotation; <i>Salvia miltiorrhiza</i>; phenolic acid; tanshinone

DO  - 10.32604/phyton.2022.019399