Direct Identification and Quantification of Flavonoids and Their Structural Isomers Using Ambient Ionization Tandem
Yanqiu Wang1, Liping Xu1, Tiange Gu1
1Jiangsu Collaborative Innovation Center of Biomedical Functional Materials, Jiangsu Key Laboratory of Biomedical Materials, School of Chemistry and Materials Science, Nanjing Normal University, Nanjing, China.
Rapid Communications in Mass Spectrometry : RCM
|November 8, 2025
Summary
Direct analysis in real time (DART) tandem mass spectrometry (MS) and the FlavoFinder tool enable rapid identification of complex flavonoid isomers. This method facilitates high-throughput quality control for flavonoid products without chromatography.
Area of Science:
- Analytical Chemistry
- Natural Product Chemistry
Background:
- Flavonoids possess health benefits but are structurally complex.
- Differentiating flavonoid subtypes and isomers is difficult due to structural similarities.
- Current quality evaluation of flavonoid products is challenging.
Purpose of the Study:
- To develop a rapid method for characterizing flavonoid fine structures and isomers.
- To enable accurate quality control of flavonoid-based products.
Main Methods:
- Utilized direct analysis in real time (DART) ion source coupled with tandem mass spectrometry (MS).
- Analyzed flavonoid subtypes and isomers via DART ionization and collision-induced fragmentation.
- Developed an identification workflow and a computational tool, FlavoFinder.
Main Results:
- Distinctive fragmentation pathways were observed for seven flavonoid classes.
- Diagnostic MS2 and MS3 fragments enabled direct isomer identification in mixtures.
- FlavoFinder automatically determined flavonoid aglycone subtypes and isomeric structures.
Conclusions:
- The DART-MS method and FlavoFinder successfully performed qualitative and quantitative analysis of flavonoid isomers.
- The high-throughput procedure characterizes complex flavonoid structures without extensive pretreatment or chromatography.
Related Concept Videos
01:33Peptide Identification Using Tandem Mass Spectrometry
8.1K
Tandem mass spectrometry, also known as MS/MS or MS2, is an analytical technique that employs two mass analyzers. Essentially it is a series of mass spectrometers that helps isolate a particular biomolecule and then helps study its chemical properties.
This technique helps gather information regarding the protein from which the peptide was obtained and to study the peptides’ amino acid sequence. Identifying peptides from a complex mixture is an important component of the growing field of...
This technique helps gather information regarding the protein from which the peptide was obtained and to study the peptides’ amino acid sequence. Identifying peptides from a complex mixture is an important component of the growing field of...
8.1K
01:21Tandem Mass Spectrometry
2.3K
Tandem mass spectrometry is a technique that uses multiple mass analyzers in series to obtain a higher selectivity and reduce chemical noise during analyte detection. Instruments with multiple analyzers separated by an interaction cell enable secondary fragmentation and selected study of the fragment ions.Secondary fragmentations occur in the interaction cell and can be induced by various factors. Fragmentation induced by collision with inert gases, such as N2, Ar, He, etc., is called...
2.3K
01:24Mass Spectrum: Interpretation
2.6K
An unknown compound can be established by identifying the molecular ion peak in the mass spectrum. The molecular ion peak is often weak or absent due to the predominance of fragmentation in high-energy electron beams. In such cases, a soft-energy electron beam can be used to scan the spectrum to enhance the intensity of the molecular ion peak. Additionally, chemical ionization, field ionization, and desorption ionization spectra are used to obtain a relatively intense molecular ion peak.To...
2.6K
01:19MALDI-TOF Mass Spectrometry
6.5K
Mass spectrometry is a powerful characterization technique that can identify and separate a wide variety of compounds ranging from chemical to biological entities, based on their mass-to-charge ratio (m/z). The instruments that allow this detection, known as mass spectrometers, have three components: an ion source, a mass analyzer, and a detector. These spectrometers differ based on the nature of their ion source and analyzers.Matrix-assisted laser desorption ionization (MALDI) is a commonly...
6.5K
01:21Mass Spectrometry: Complex Analysis
1.5K
Mass spectrometry is an important technique for the identification of pure compounds. However, it has some limitations for the analysis of complex mixtures, often due to excessive fragmentation making the spectrum too complicated to decipher. Mass spectrometry can be combined with suitable separation methods in sequence, forming hyphenated methods, which are useful in the analysis of complex mixtures.
GC–MS is a powerful hyphenated method commonly used in forensics and environmental...
GC–MS is a powerful hyphenated method commonly used in forensics and environmental...
1.5K
01:23Mass Spectrometry: Aromatic Compound Fragmentation
2.4K
Upon ionization, aromatic compounds generate a molecular ion that is observed as a prominent peak in their mass spectra. For example, the molecular ion peak for benzene appears at a mass-to-charge ratio of 78, while toluene is observed at a mass-to-charge ratio of 92. The molecular ion benzene is highly stable and does not readily undergo further fragmentation due to the significant amount of energy required to disrupt the aromatic stability of the benzene ring. In contrast, the molecular ion...
2.4K