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Mass Spectrometry: Cycloalkane Fragmentation01:05

Mass Spectrometry: Cycloalkane Fragmentation

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In mass spectrometry, cycloalkanes exhibit distinct fragmentation patterns due to the inherent stability of their molecular ions compared to linear or branched alkanes. The ring structure of cycloalkanes provides additional stability to the molecular ions, often resulting in prominent ion peaks in the mass spectrum.
For example, cyclohexane molecular ions have a mass-to-charge ratio (m/z) of 84, which tends to produce a stronger signal than linear alkanes like hexane. This stability comes from...
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Mass Spectrometry: Long-Chain Alkane Fragmentation01:18

Mass Spectrometry: Long-Chain Alkane Fragmentation

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The molecular ions of linear alkanes prefer to fragment at the carbon-carbon bond away from the end of the chain since the cleavage of an inner bond creates a stable carbocation and a stable radical. Consequently, the mass signals of linear alkanes feature intense peaks in the middle of the mass-to-charge ratio plot with weaker peaks on either end. The fragmentation of each carbon-carbon bond with the release of a methyl group in each splitting leads to prominent peaks in the mass spectra...
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Mass Spectrometry: Molecular Fragmentation Overview01:20

Mass Spectrometry: Molecular Fragmentation Overview

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The ionization of a molecule into a molecular ion inside the mass spectrometer causes instability in the molecule's structure due to the loss of an electron. This eventually leads to the fragmentation or breaking of some bonds in the molecule. The fragmentation occurs predominantly at specific bonds to yield relatively stable fragments.
One type of fragmentation pattern is the cleavage of a single bond in the molecular ion. The cleavage leads to a radical and a cation. The cleavage can...
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Mass Spectrometry: Branched Alkane Fragmentation01:29

Mass Spectrometry: Branched Alkane Fragmentation

1.2K
This lesson delves into the mass spectrometry of branched alkane fragmentation. Branched alkanes possess secondary or tertiary carbon atoms, which generate relatively stable carbocations if the cleavage occurs at the branching point. The high stability of carbocations drives the instant fragmentation of branched alkanes. Accordingly, the branched alkane's molecular ion peak is very weak or invisible in the mass spectra, especially in comparison to a linear alkane.
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Mass Spectrometry: Carboxylic Acid, Ester, and Amide Fragmentation01:01

Mass Spectrometry: Carboxylic Acid, Ester, and Amide Fragmentation

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The fragmentation patterns observed for compounds such as carboxylic acids, esters, and amides in the mass spectra include ⍺-cleavage and McLafferty rearrangement. Fragmentation by ⍺-cleavage preferentially occurs at the carbon-carbon bond at the ⍺-position next to the carboxylic group to generate a neutral radical and a cation. Long chain compounds with hydrogen at their γ-carbon undergo McLafferty rearrangement to give a radical cation and a neutral alkene.
For example,...
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Mass Spectrometry: Complex Analysis01:21

Mass Spectrometry: Complex Analysis

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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...
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Fragmentation of Cannabinoids by Flow Injection Analysis Tandem Mass Spectrometry (FIA-MS/MS).

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Mass spectrometry analysis reveals distinct cannabinoid fragmentation patterns, enabling the classification of cannabis samples. This method aids in identifying unknown samples based on their chemical composition.

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Area of Science:

  • Analytical Chemistry
  • Organic Chemistry
  • Forensic Science

Background:

  • Cannabis sativa L. analysis traditionally focuses on Δ9-tetrahydrocannabinol (THC), but other cannabinoids are crucial for understanding sample diversity and illegal product characteristics.
  • Cannabinoid profiling is essential due to the medicinal interest and varied composition of cannabis.
  • Mass spectrometry is a key technique for substance identification, requiring knowledge of analyte fragmentation.

Purpose of the Study:

  • To evaluate the fragmentation profiles of eight common cannabinoids using flow injection analysis-tandem mass spectrometry (FIA-ESI-MS/MS).
  • To explore the utility of positive and negative electrospray ionization (ESI) modes for differentiating cannabinoid isomers.
  • To develop a chemometric model for classifying cannabis samples based on fragmentation data.

Main Methods:

  • Utilized flow injection analysis-tandem mass spectrometry (FIA-ESI-MS/MS) with both positive and negative electrospray ionization (ESI) modes.
  • Investigated the fragmentation patterns of eight key cannabinoids: THC, tetrahydrocannabinolic acid, Δ8-THC, cannabidiol, cannabidiolic acid, cannabigerol, cannabigerolic acid, and cannabinol.
  • Employed partial least squares discriminant analysis (PLS-DA), a multivariate data analysis technique, to classify samples based on mass spectrometry fragmentation data.

Main Results:

  • Negative ESI mode, with appropriate collision energies, effectively distinguished between cannabinoid isomers based on their fragmentation profiles.
  • The partial least squares discriminant analysis (PLS-DA) model successfully classified different cannabis samples using FIA-ESI-MS/MS data.
  • Satisfactory classification results were achieved, demonstrating the potential of the developed method.

Conclusions:

  • Cannabinoid fragmentation patterns, particularly after negative electrospray ionization, allow for differentiation of various cannabinoids.
  • Multivariate data analysis, specifically PLS-DA, proved effective in classifying diverse cannabis samples.
  • The presented methodology serves as a valuable preliminary tool for analyzing unknown cannabis samples and guiding further chemical composition investigations.