What question did this study set out to answer?

To develop an analytical strategy combining energy-resolved mass spectrometry with density functional theory to differentiate three structurally similar forsythoside isomers.

February 7, 2024Rapid Communications in Mass Spectrometry

A strategy of combining energy‐resolved mass spectrometry and density functional theory for the recognition of forsythoside isomers

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Authors

CLChuhui LinSecond Affiliated Hospital of Guangzhou Medical University YSYangkun SunEast China University of Science and Technology JKJingjing KuangGuiyang Medical University

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Implication

Experimental study demonstrates successful differentiation of forsythoside isomers using collision energy profiling and molecular modeling, suggesting a robust method for resolving natural isomers.

Key Points

To develop an analytical strategy combining energy-resolved mass spectrometry with density functional theory to differentiate three structurally similar forsythoside isomers.
Acquired electrospray ionization mass spectrometry scan spectra and analyzed the common precursor-to-product ion pairs of forsythoside isomers (For-A, For-H, and For-I) across varying collision energies in multiple reaction monitoring mode.
Determined the optimal collision energy and maximum relative intensity for product ions and calculated chemical bond fragmentation energies using density functional theory quasi-molecular ion models.
Product ions derived from protonated precursor ions ([M + H]+) exhibited the greatest divergence in optimal collision energy and maximum relative intensity among For-A, For-H, and For-I, enabling clear differentiation.
Density functional theory calculations revealed a strong positive correlation between bond fragmentation energy and experimental optimal collision energy across the isomers.

Cite This Study

Lin et al. (2024) studied this question.

synapsesocial.com/papers/6a7de1eb6d2d1270f0999eea https://doi.org/10.1002/rcm.9709

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Implication

Experimental study demonstrates successful differentiation of forsythoside isomers using collision energy profiling and molecular modeling, suggesting a robust method for resolving natural isomers.

A strategy of combining energy‐resolved mass spectrometry and density functional theory for the recognition of forsythoside isomers

Discussion

Member takes

Implication

Key Points

Cite This Study

A strategy of combining energy‐resolved mass spectrometry and density functional theory for the recognition of forsythoside isomers

Discussion

Member takes

Implication

Key Points

Cite This Study

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