ArticleRapid communications in mass spectrometry : RCM2012
Fragmentation trees for the structural characterisation of metabolites.
Article in Rapid communications in mass spectrometry : RCM, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
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Who cites it
21 citing papers in PubMed.
- MSNature methods · 2025Article
- Advancing PROTAC Characterization: Structural Insights through Adducts and Multimodal Tandem-MS Strategies.Journal of the American Society for Mass Spectrometry · 2024Article
- Determining the parent and associated fragment formulae in mass spectrometry via the parent subformula graph.Journal of cheminformatics · 2023Article
- Seeing the forest for the trees: Retrieving plant secondary biochemical pathways from metabolome networks.Computational and structural biotechnology journal · 2021Review
- Extraction, Enrichment, and LC-MSMarine drugs · 2020Article
- Identification of Vitamin D3 Oxidation Products Using High-Resolution and Tandem Mass Spectrometry.Journal of the American Society for Mass Spectrometry · 2018Article
- Article
- Distinct Fragmentation Pathways of Anticancer Drugs Induced by Charge-Carrying Cations in the Gas Phase.Journal of the American Society for Mass Spectrometry · 2017Article
- Proposed Confidence Scale and ID Score in the Identification of Known-Unknown Compounds Using High Resolution MS Data.Journal of the American Society for Mass Spectrometry · 2017Article
- Applications of Fourier Transform Ion Cyclotron Resonance (FT-ICR) and Orbitrap Based High Resolution Mass Spectrometry in Metabolomics and Lipidomics.International journal of molecular sciences · 2016Review
- UV-activated multilayer nanomatrix provides one-step tunable carbohydrate structural characterization in MALDI-MS.Chemical science · 2015Article
- Using fragmentation trees and mass spectral trees for identifying unknown compounds in metabolomics.Trends in analytical chemistry : TRAC · 2015Article
- Enhanced acylcarnitine annotation in high-resolution mass spectrometry data: fragmentation analysis for the classification and annotation of acylcarnitines.Frontiers in bioengineering and biotechnology · 2015Article
- After the feature presentation: technologies bridging untargeted metabolomics and biology.Current opinion in biotechnology · 2014Review
- CFM-ID: a web server for annotation, spectrum prediction and metabolite identification from tandem mass spectra.Nucleic acids research · 2014Article
- Mass spectrometry of natural products: current, emerging and future technologies.Natural product reports · 2014Review
- Molecular networking as a dereplication strategy.Journal of natural products · 2013Article
- Computational mass spectrometry for small molecules.Journal of cheminformatics · 2013Article
- Differentiating isobaric steroid hormone metabolites using multi-stage tandem mass spectrometry.Journal of the American Society for Mass Spectrometry · 2013Article
- A branched biosynthetic pathway is involved in production of roquefortine and related compounds in Penicillium chrysogenum.PloS one · 2013Article
Corrections and comments
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Metabolite identification plays a crucial role in the interpretation of metabolomics research results. Due to its sensitivity and widespread implementation, a favourite analytical method used in metabolomics is electrospray mass spectrometry. In this paper, we demonstrate our results in attempting to incorporate the potentials of multistage mass spectrometry into the metabolite identification routine. New software tools were developed and implemented which facilitate the analysis of multistage mass spectra and allow for efficient removal of spectral artefacts. The pre-processed fragmentation patterns are saved as fragmentation trees. Fragmentation trees are characteristic of molecular structure. We demonstrate the reproducibility and robustness of the acquisition of such trees on a model compound. The specificity of fragmentation trees allows for distinguishing structural isomers, as shown on a pair of isomeric prostaglandins. This approach to the analysis of the multistage mass spectral characterisation of compounds is an important step towards formulating a generic metabolite identification method.
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