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Related Concept Videos

Tandem Mass Spectrometry01:21

Tandem Mass Spectrometry

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...
Mass Spectrometry: Overview01:19

Mass Spectrometry: Overview

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...
Mass Spectrometry: Complex Analysis01:21

Mass Spectrometry: Complex Analysis

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...
Mass Spectrum: Interpretation01:24

Mass Spectrum: Interpretation

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 soft-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.To...
Peptide Identification Using Tandem Mass Spectrometry01:33

Peptide Identification Using Tandem Mass Spectrometry

Tandem mass spectrometry, also known as MS/MS or MS2, is an analytical technique that employs two mass analyzers. Essentially it is a series of mass spectrometers that helps isolate a particular biomolecule and then helps study its chemical properties.
This technique helps gather information regarding the protein from which the peptide was obtained and to study the peptides’ amino acid sequence. Identifying peptides from a complex mixture is an important component of the growing field of...
High-Resolution Mass Spectrometry (HRMS)01:15

High-Resolution Mass Spectrometry (HRMS)

The resolution of a mass spectrometer depends on the efficiency of separating ions with different ion masses. The mass of an atom is approximated to the sum of the masses of protons and neutrons inside, considering the masses of protons and neutrons as equal. However, the masses of the proton (1.6726 × 10−24 g) and neutron (1.6749 × 10−24 g) are not truly equal. There is a minor error in the expression of atomic masses relative to the simplest atom of hydrogen. For example, the mass of helium...

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Related Experiment Video

Updated: May 24, 2026

Mass Spectrometry-Guided Genome Mining as a Tool to Uncover Novel Natural Products
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Mass Spectrometry-Guided Genome Mining as a Tool to Uncover Novel Natural Products

Published on: March 12, 2020

A MassQL-Based Framework for Rule-Guided MS/MS Class-Level Retrieval and Analog Discovery of Cannabinoids.

Julia Maia Galvão de Queiroz1, Fernanda Oliveira Chagas1, Valdir Florêncio Veiga-Júnior2

  • 1Instituto de Pesquisas de Produtos Naturais Walter Mors, Universidade Federal do Rio de Janeiro (UFRJ), Rio de Janeiro, Brazil.

Rapid Communications in Mass Spectrometry : RCM
|May 23, 2026
PubMed
Summary

MassQL-based querying enhances cannabinoid discovery by using fragmentation chemistry rules to identify compounds beyond spectral libraries. This approach complements existing methods, expanding the detectable chemical space for cannabinoids.

Keywords:
MS/MS fragmentationMassQLanalog discoverycannabinoid analysisneutral loss patternsrule‐based class‐level retrievaltandem mass spectrometry

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Large Scale Non-targeted Metabolomic Profiling of Serum by Ultra Performance Liquid Chromatography-Mass Spectrometry (UPLC-MS)
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Large Scale Non-targeted Metabolomic Profiling of Serum by Ultra Performance Liquid Chromatography-Mass Spectrometry (UPLC-MS)

Published on: March 14, 2013

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Last Updated: May 24, 2026

Mass Spectrometry-Guided Genome Mining as a Tool to Uncover Novel Natural Products
11:13

Mass Spectrometry-Guided Genome Mining as a Tool to Uncover Novel Natural Products

Published on: March 12, 2020

Large Scale Non-targeted Metabolomic Profiling of Serum by Ultra Performance Liquid Chromatography-Mass Spectrometry (UPLC-MS)
07:34

Large Scale Non-targeted Metabolomic Profiling of Serum by Ultra Performance Liquid Chromatography-Mass Spectrometry (UPLC-MS)

Published on: March 14, 2013

Area of Science:

  • Analytical Chemistry
  • Metabolomics
  • Natural Product Chemistry

Background:

  • Cannabinoids exhibit diverse structures and similar MS/MS fragmentation patterns, complicating identification in untargeted LC-MS/MS data.
  • Existing spectral library approaches recover only a limited portion of the observed cannabinoid chemical space.

Purpose of the Study:

  • To develop and apply a rule-based querying framework (MassQL) for enhanced cannabinoid identification.
  • To expand the discovery of cannabinoid analogs and derivatives not present in spectral libraries.

Main Methods:

  • MassQL was used to encode cannabinoid fragmentation chemistry into rule-based queries.
  • Queries covered major cannabinoid subclasses using diagnostic ions, neutral losses, adducts, and fragment co-occurrence.
  • Class-level retrieval was driven solely by MS/MS evidence, independent of precursor m/z.

Main Results:

  • Rule-based querying successfully recovered known cannabinoids from untargeted LC-MS/MS data.
  • Identified additional features with cannabinoid-like fragmentation, including putative analogs and transformation products.
  • Highlighted limitations, such as potential under-recovery of specific ions depending on query design.

Conclusions:

  • Chemically informed, rule-based MS/MS querying (MassQL) is feasible and interpretable for cannabinoid discovery.
  • MassQL provides complementary, hypothesis-generating evidence, expanding detectable cannabinoid chemical space beyond spectral libraries.
  • Polarity-aware fragmentation curation is crucial for reliable query-driven metabolomics.