Flavonoid aglycone–oriented data-mining in high-performance liquid chromatography–quadrupole time-of-flight tandem mass spectrometry: efficient and targeted profiling of flavonoids in Scutellaria barbata

  • Qiachi Fu
  • Chaoying Tong
  • Ying GuoEmail author
  • Jinju Xu
  • Fangyin Shi
  • Shuyun ShiEmail author
  • Yecheng Xiao
Research Paper


The high-performance liquid chromatography–quadrupole time-of-flight tandem mass spectrometry (HPLC-QTOF-MS/MS) technique is a powerful tool for compound identification in complex natural products. However, untargeted MS/MS data analysis needs skillful experience and sometimes neglects minor compounds, which are co-eluted with major ones or overshadowed by the matrix. Flavonoids are the main bioactive components in Scutellaria barbata, and the total flavonoid content is 47.02 ± 3.23 mg QE/g DW. Although some flavonoid aglycones and their O-glycosides have been found in S. barbata, comprehensive profiling of flavonoids is unknown. Therefore, we report a flavonoid aglycone–oriented data-mining strategy for efficient and targeted profiling of flavonoids in S. barbata. The strategy includes four steps: (1) HPLC-QTOF-MS analysis of S. barbata; (2) construction of a flavonoid aglycone–based database according to biosynthetic pathway analysis and reported data; (3) extraction of through flavonoid aglycone–based ion chromatography; (4) identification of targeted flavonoids by MS/MS analysis. As a result, 45 flavonoids, including 24 flavones, 1 flavonol, 13 flavanones, and 7 flavanonols, were unambiguously or tentatively identified, while 20 of them were reported in S. barbata for the first time. Moreover, 14 available flavonoids were sensitively, precisely, and accurately determined by standard calibration curves, with limit of detection at 0.06 to 1.55 μg/g, limit of quantification at 0.16 to 3.70 μg/g, relative standard deviation (RSD) less than 9.0% for intra- and inter-day variations, and recovery at 92.6–108.1%. The matrix did not obviously suppress or enhance the ionization of 14 flavonoids, and finally their contents ranging from 0.04 to 4.49 mg/g in S. barbata were successfully achieved. Collectively, our results demonstrate that an efficient, reliable, and valuable strategy has been provided to rapidly and sensitively screen, profile, and quantify chemical components of complex natural products.

Graphical abstract


Flavonoid High-performance liquid chromatography Tandem mass spectrometry Data-mining strategy Scutellaria barbata 


Funding information

This work was supported by the National Natural Science Foundation of China (31660181), the Natural Science Foundation of Hunan Province, China (2018JJ1043), and Key Laboratory of Hunan Province for Water Environment and Agriculture Product Safety (2018TP1003).

Compliance with ethical standards

Conflict of interest

The authors declare that they have no conflict of interest.

Supplementary material

216_2019_2238_MOESM1_ESM.pdf (1.4 mb)
ESM 1 (PDF 1.38 mb)


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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Key Laboratory of Hunan Province for Water Environment and Agriculture Product Safety, College of Chemistry and Chemical EngineeringCentral South UniversityChangshaChina
  2. 2.Department of Clinical Pharmacology, Xiangya Hospital; Hunan Key Laboratory of PharmacogeneticsCentral South UniversityChangshaChina
  3. 3.Lianyuan Kanglu Biotech Co., Ltd.LianyuanChina

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