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Related Concept Videos

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, the...
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Mass Spectrometry: Overview01:19

Mass Spectrometry: Overview

9.0K
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 electron 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 behind a...
9.0K
Tandem Mass Spectrometry01:21

Tandem Mass Spectrometry

2.5K
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...
2.5K
Mass Spectrometry of Amines01:15

Mass Spectrometry of Amines

5.4K
In mass spectroscopy, amines undergo fragmentation to give parent ions with odd molecule weights. This observed mass spectrum follows the nitrogen rule; a molecule with an odd number of nitrogen atoms produces a molecular ion with an odd molecular weight. Amines undergo fragmentation through α cleavage, producing nitrogen-containing cations—iminium ions—and alkyl radicals. Mass spectra of aromatic and cyclic aliphatic amines exhibit strong molecular ion peaks, but acyclic...
5.4K
Mass Spectrometry: Isotope Effect01:13

Mass Spectrometry: Isotope Effect

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Most elements exist in nature as a mixture of isotopes. The isotopes differ in weight due to their respective number of neutrons. The molecular weight of a molecule is different depending on the specific isotope of its elements involved. As a result, the mass spectrum of the molecule exhibits peaks from the same fragment at multiple positions. The positions of these mass signals depend on the mass differences between isotopes. Furthermore, the intensity of these signals is dependent on the...
4.3K
Chemical Ionization (CI) Mass Spectrometry01:21

Chemical Ionization (CI) Mass Spectrometry

1.6K
The molecular ion peak of a molecule in the mass spectrum provides vital information for molecular identification. However, conventional electron impact ionization can lead to the rapid dissociation of some molecular ions before they reach the detector. A milder ionization method is required to increase the lifetime of such ionized analyte molecules. Chemical ionization (CI) is a gas-phase protonation reaction useful for mass-analyzing analyte molecules that are easily protonated to yield the...
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Extraction of Non-Protein Amino Acids from Cyanobacteria for Liquid Chromatography-Tandem Mass Spectrometry Analysis
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MS/MS Mass Spectrometry Filtering Tree for Bile Acid Isomer Annotation.

Ipsita Mohanty1, Shipei Xing1, Vanessa Castillo1

  • 1Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, CA, USA.

Biorxiv : the Preprint Server for Biology
|February 9, 2026
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Summary
This summary is machine-generated.

This study developed a new mass spectrometry method to identify isomeric bile acids. The technique successfully identified a deoxycholyl-2-aminophenol amidate, potentially linked to whole grain intake.

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Quantitative Metabolomics of Saccharomyces Cerevisiae Using Liquid Chromatography Coupled with Tandem Mass Spectrometry
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Area of Science:

  • Biochemistry
  • Analytical Chemistry
  • Metabolomics

Background:

  • Bile acids are crucial steroids with diverse physiological roles, including regulating immunity and metabolism.
  • The structural complexity of bile acids leads to spectral similarities, challenging their identification using standard mass spectrometry techniques.
  • Distinguishing between bile acid isomers is critical for understanding their specific functions.

Purpose of the Study:

  • To develop and validate a novel workflow for differentiating isomeric bile acids in complex biological samples.
  • To apply this workflow to untargeted liquid chromatography-tandem mass spectrometry (LC-MS/MS) data.
  • To identify specific bile acid metabolites associated with dietary factors.

Main Methods:

  • Implementation of a mass spectrometry query language filtering tree for enhanced data analysis.
  • Utilizing untargeted LC-MS/MS for comprehensive metabolite profiling.
  • Development of a proof-of-concept workflow for isomer resolution.

Main Results:

  • The developed workflow successfully distinguished between various bile acid isomers.
  • A novel bile acid conjugate, deoxycholyl-2-aminophenol amidate, was identified.
  • This finding suggests a potential link between whole grain consumption and specific bile acid modifications.

Conclusions:

  • The novel mass spectrometry-based workflow offers a powerful tool for resolving isomeric bile acids.
  • The identification of deoxycholyl-2-aminophenol amidate provides new insights into bile acid metabolism and diet interactions.
  • Further research can leverage this method to explore the broader roles of bile acid isomers in health and disease.