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Related Concept Videos

Stereoisomers02:32

Stereoisomers

17.9K
On the basis of mirror symmetry, stereoisomers of an organic molecule can be further classified into diastereomers and enantiomers. Diastereomers are stereoisomers that are not mirror images of each other. Substituted alkenes, such as the cis and trans isomers of 2-butene, are diastereomers, as these molecules exhibit different spatial orientations of their constituent atoms, are not mirror images of each other, and do not interconvert. Here, the interconversion is suppressed due to...
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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, the...
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Mass Spectrometry: Overview01:19

Mass Spectrometry: Overview

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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 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...
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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 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...
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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...
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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...
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Related Experiment Video

Updated: Feb 7, 2026

Semi-Quantitative Analysis of Peptidoglycan by Liquid Chromatography Mass Spectrometry and Bioinformatics
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MS/MS Mass Spectrometry Filtering Tree for Bile Acid Regio- and Stereoisomer Annotation.

Ipsita Mohanty1, Shipei Xing1, Vanessa Castillo1

  • 1Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, California 92093, United States.

Analytical Chemistry
|February 5, 2026
PubMed
Summary

This study introduces a novel mass spectrometry method to differentiate isomeric bile acids using ion intensity ratios. This approach identifies distinct bile acid patterns across diets and discovers a new bile acid in carnivores.

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Area of Science:

  • Biochemistry
  • Metabolomics
  • Analytical Chemistry

Background:

  • Bile acids are crucial steroids regulating numerous physiological processes.
  • Differentiating bile acid isomers using mass spectrometry is challenging due to similar MS/MS spectra.

Purpose of the Study:

  • To develop a mass spectrometry-based workflow to distinguish isomeric bile acids.
  • To enable retrospective analysis of existing LC-MS/MS data and identify novel bile acids.

Main Methods:

  • Utilized a mass spectrometry query language filtering tree leveraging ion intensity ratios in MS/MS spectra.
  • Developed a user-friendly web application for applying the filtering workflow without coding.
  • Applied the method to public LC-MS/MS data sets.

Main Results:

  • Successfully distinguished isomeric bile acids in untargeted LC-MS/MS data.
  • Revealed diet-dependent bile acid patterns across mammalian species.
  • Identified deoxycholyl-N-acetyl-putrescine, a novel bile acid elevated in carnivores.

Conclusions:

  • The filtering tree workflow effectively differentiates bile acid isomers and can be applied retrospectively.
  • The developed application democratizes the analysis of complex bile acid data.
  • Diet significantly influences bile acid profiles, with implications for understanding mammalian metabolism.