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Mass Spectrometry of Amines01:19

Mass Spectrometry of Amines

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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 parent ion with an odd molecular weight. The remaining fragments have an even mass.
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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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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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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 is a powerful characterization technique that can identify and separate a wide variety of compounds ranging from chemical to biological entities, based on their mass-to-charge ratio (m/z). The instruments that allow this detection, known as mass spectrometers, have three components: an ion source, a mass analyzer, and a detector. These spectrometers differ based on the nature of their ion source and analyzers.
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An unknown compound can be established by identifying the molecular ion peak in the mass spectrum. The molecular ion peak is often weak or absent due to the predominance of fragmentation in high-energy electron beams. In such cases, a low-energy electron beam can be used to scan the spectrum to enhance the intensity of the molecular ion peak. Additionally, chemical ionization, field ionization, and desorption ionization spectra are used to obtain a relatively intense molecular ion peak.
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Aspergillus Metabolome Database for Mass Spectrometry Metabolomics.

Alberto Gil-de-la-Fuente1,2, Maricruz Mamani-Huanca1, María C Stroe3

  • 1Centre for Metabolomics and Bioanalysis (CEMBIO), Department of Chemistry and Biochemistry, Facultad de Farmacia, Universidad San Pablo-CEU, CEU Universities, Urbanización Montepríncipe, Boadilla del Monte, 28660 Madrid, Spain.

Journal of Fungi (Basel, Switzerland)
|June 2, 2021
PubMed
Summary

The Aspergillus Metabolome Database aids mass spectrometry by providing 2811 fungal metabolites from 601 species. This resource facilitates Aspergillus metabolite annotation for researchers.

Keywords:
Aspergillusannotationdatabasesidentificationmass spectrometrymetabolomics

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Area of Science:

  • Metabolomics
  • Mycology
  • Bioinformatics

Background:

  • Mass spectrometry is crucial for identifying fungal metabolites.
  • Accurate metabolite annotation is essential for understanding Aspergillus species.
  • Existing databases lack comprehensive Aspergillus-specific metabolite data.

Purpose of the Study:

  • To develop a dedicated online resource for Aspergillus metabolite annotation.
  • To facilitate mass spectrometry-based studies of the Aspergillus genus.
  • To provide a searchable database of Aspergillus-derived compounds.

Main Methods:

  • Compiled data on 2811 compounds from 601 Aspergillus species and subspecies.
  • Integrated information from 1514 scientific journals.
  • Developed a web service for mass/charge ratio (m/z) searches within CEU Mass Mediator.
  • Offered database access via web applications, RESTful services, CSV, and MySQL.

Main Results:

  • Created the Aspergillus Metabolome Database with 2811 curated compounds.
  • Implemented m/z search functionality, allowing targeted Aspergillus metabolite identification.
  • Provided flexible data access options for diverse research needs.
  • Established the first specialized database and service for Aspergillus metabolite annotation.

Conclusions:

  • The Aspergillus Metabolome Database is a valuable, free resource for researchers.
  • The database enhances metabolite annotation accuracy in Aspergillus mass spectrometry studies.
  • This tool supports advancements in Aspergillus-related research across various disciplines.