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Related Concept Videos

Mass Spectrometers01:16

Mass Spectrometers

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This lesson details the instrumentation of a mass spectrometer—a physical instrument to perform mass spectrometry on analyte molecules and record the characteristic mass spectra. This is achieved via three chief functions:
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Mass Spectrometry: Overview01:19

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Mass spectrometry is an analytical technique used to determine the molecular mass and molecular formula of a compound. The basic principle of mass spectrometry is to generate ions from the analyte molecule and measure these ion abundances against their molecular mass.  One common type of ionization, known as electrospray ionization or EI, bombards the analyte molecules in the gas phase with high-energy electron beams. The electron beams displace an electron from the molecule and leave...
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Tandem Mass Spectrometry01:21

Tandem Mass Spectrometry

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Tandem mass spectrometry is a technique that uses multiple mass analyzers in series to obtain a higher selectivity and signal-to-noise ratio for the analyte. Instruments with multiple analyzers separated by an interaction cell enable secondary fragmentation and selected study of the fragment ions.
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Mass Spectrometry: Carboxylic Acid, Ester, and Amide Fragmentation01:01

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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.
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Mass Spectrometry: Complex Analysis01:21

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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.
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Mass Spectrometry: Amine Fragmentation00:55

Mass Spectrometry: Amine Fragmentation

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Amines can be identified using mass spectroscopy based on their characteristic fragmentation patterns. The molecular ions of amines undergo fragmentation via ⍺-cleavage. The ⍺-cleavage of the carbon-carbon bonds in amines generates an alkyl radical and resonance-stabilized nitrogen-containing cation.
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Mass Spectrometry Adduct Calculator.

Madison R Blumer1, Christine H Chang1, Evangelina Brayfindley1

  • 1Pacific Northwest National Laboratory, Richland, Washington 99354, United States.

Journal of Chemical Information and Modeling
|November 29, 2021
PubMed
Summary

The Mass Spectrometry Adduct Calculator (MSAC) is a Python tool that computes adduct ion masses for molecules. This aids researchers in identifying compounds within mass spectrometry data by generating expected mass-to-charge ratios.

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Area of Science:

  • Analytical Chemistry
  • Computational Chemistry

Background:

  • Mass spectrometry is crucial for molecular identification.
  • Accurate adduct ion mass calculation is essential for interpreting mass spectrometry data.
  • Existing tools may lack comprehensive adduct databases or user-friendly interfaces.

Purpose of the Study:

  • To introduce the Mass Spectrometry Adduct Calculator (MSAC), an automated Python tool.
  • To provide researchers with a method for calculating adduct ion masses.
  • To support the creation of identification libraries for mass spectrometry data analysis.

Main Methods:

  • Developed an automated Python tool, MSAC.
  • Integrated a database of 147 adducts and adduct/neutral loss combinations from NIST17, GNPS, and MoNA.
  • Enabled users to select adduct subsets and input molecular formulas for mass-to-charge ratio (m/z) calculation.

Main Results:

  • MSAC successfully calculates expected m/z values for various adducts.
  • The tool utilizes a comprehensive database derived from major spectral libraries.
  • Statistical analysis of adducts from selected mass spectral libraries was performed.

Conclusions:

  • MSAC facilitates the identification of molecules in mass spectrometry data.
  • The tool enhances the creation of molecular identification libraries.
  • MSAC is a valuable, freely available resource for mass spectrometry researchers.