A targeted strategy to analyze untargeted mass spectral data: Rapid chemical profiling of Scutellaria baicalensis using ultra-high performance liquid chromatography coupled with hybrid quadrupole orbitrap mass spectrometry and key ion filtering

Xue Qiao, Ru Li, Wei Song, Wen Juan Miao, Jia Liu, Hubiao CHEN, De An Guo, Min Ye*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

86 Citations (Scopus)

Abstract

Structural identification of natural products by tandem mass spectrometry requires laborious spectral analysis. Herein, we report a targeted post-acquisition data processing strategy, key ion filtering (KIF), to analyze untargeted mass spectral data. This strategy includes four steps: (1) untargeted data acquisition by ultra-high performance liquid chromatography coupled with hybrid quadrupole orbitrap mass spectrometry (UHPLC/orbitrap-MS); (2) construction of a key ion database according to diagnostic MS/MS fragmentations and conservative substructures of natural compounds; (3) high-resolution key ion filtering of the acquired data to recognize substructures; and (4) structural identification of target compounds by analyzing their MS/MS spectra. The herbal medicine Huang-Qin (Scutellaria baicalensis Georgi) was used to illustrate this strategy. Its extract was separated within 20 min on a C18 column (1.8 μm, 2.1 × 150 mm) eluted with acetonitrile, methanol, and water containing 0.1% formic acid. The compounds were detected in the (-)-ESI mode, and their MS/MS spectra were recorded in the untargeted manner. Key ions were then filtered from the LC/MS data to recognize flavones, flavanones, O-/C-glycosides, and phenylethanoid glycosides. Finally, a total of 132 compounds were identified from Huang-Qin, and 59 of them were reported for the first time. This study provides an efficient data processing strategy to rapidly profile the chemical constituents of complicated herbal extracts.

Original languageEnglish
Pages (from-to)83-95
Number of pages13
JournalJournal of Chromatography A
Volume1441
DOIs
Publication statusPublished - 8 Apr 2016

Scopus Subject Areas

  • Analytical Chemistry
  • Biochemistry
  • Organic Chemistry

User-Defined Keywords

  • Flavanones
  • Flavones
  • Key ion filtering
  • Phenylethanoid glycosides
  • Quadrupole-orbitrap mass spectrometry
  • Scutellaria baicalensis Georgi

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