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Updated: Jul 1, 2025
Untargeted Metabolomics from Biological Sources Using Ultraperformance Liquid Chromatography-High Resolution Mass Spectrometry UPLC-HRMS
Published on: May 20, 2013
Investigation of Rosa species by an optimized LC-QTOF-MS/MS method using targeted and non-targeted screening
Petros D Mitsikaris1, Stefanos Kostas2, Ioannis Mourtzinos3
1Department of Nutritional Sciences and Dietetics, Laboratory of Chemical Biology, International Hellenic University, Thessaloniki, Greece.
Introduction:
Plants of the Rosa genus are renowned for their pronounced and pleasant aroma and colors.
Objective:
The aim of this work was to develop a novel liquid chromatographic triple quadrupole time-of-flight tandem mass spectrometric (LC-QTOF-MS/MS) method for the investigation of the bioactive fingerprint of petals of different genotypes belonging to Rosa damascena and Rosa centifolia species.
Methodology:
Central composite design (CCD) of response surface methodology (RSM) was used for the optimization of the LC-QTOF-MS/MS method. The method was validated and target, suspect, and non-target screening workflows were applied. Statistical analysis and chemometric tools were utilized to explore the metabolic fingerprint of the Rosa species.
Results:
RSM revealed that the optimal extraction parameters involved mixing 11 mg of sample with 1 mL of MeOH:H2O (70:30, v/v). Target analysis confirmed the presence of 11 analytes, all of which demonstrated low limits of quantification (LOQs; as low as 0.048 ng mg-1) and sufficient recoveries (RE: 85%-107%). In total, 28 compounds were tentatively identified through suspect analysis. Non-target analysis enabled the generation of robust OPLS-DA and HCA models that classified the samples according to their species with 100% accuracy.
Conclusions:
A novel LC-QTOF-MS/MS method was developed and applied in the analysis of 47 R. centifolia and R. damascena flowers belonging to different genotypes.
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