Non-targeted metabolite fingerprinting of oriental folk medicine Angelica acutiloba roots by ultra performance liquid chromatography time-of-flight mass spectrometry.

The potential of ultra-performance (UP)LC-TOF-MS based metabolite fingerprinting was explored in the attempt to establish a standard methodology for the quality control of dried angelica roots (Angelica acutiloba) in commercial markets. Accurate mass chromatographic fingerprints of positive and negative ion modes were collected simultaneously at a high-throughput manner with high resolution and sensitivity, where analysis of hydrophobic, low molecular weight compounds, which includes secondary metabolites, could be achieved. The comparison of various metabolite profiles was performed through the use of chemometric technique, in which distinct partitioning of root samples was effectively achieved by principal component analysis. The discrimination was illustrated to have been subjective to cultivation area and was reported to be an important influential factor for quality determination. Further insights to the chemical constituents in relation to quality were attained where some ion markers significantly linked to dissociation of angelica roots were tentatively identified as some secondary metabolites. Reliable classification models by partial least square discriminant analysis gave good capability in categorizing test set samples. Overall, through the utilization of UPLC-TOF-MS, analysis could be attained with great sufficiency and accuracy for angelica root discrimination.