Source:http://linkedlifedata.com/resource/pubmed/id/20941759
Switch to
| Predicate | Object |
|---|---|
| rdf:type | |
| lifeskim:mentions | |
| pubmed:issue |
21
|
| pubmed:dateCreated |
2010-10-13
|
| pubmed:abstractText |
The identification of metabolites is almost exclusively done with liquid chromatography/tandem mass spectrometry (LC/MSMS) and despite the enormous progress in the development of these techniques and software for handling of data this is a time-consuming task. In this study the use of quadrupole time-of-flight (QTOF)-generated MS(E) and MS/MS data were compared with respect to rationalization of metabolites. In addition Mass-MetaSite, a semi-automated software for metabolite identification, was evaluated. The program combines the information from MS raw data, in the form of collision-induced dissociation spectra, with a prediction of the site of metabolism in order to assign the structure of a metabolite. The aim of the software is to mimic the rationalization of fragment ions performed by a biotransformation scientist in the process of structural elucidation. For this evaluation, metabolite identification in human liver microsomes was accomplished for 19 commercially available compounds and 15 in-house compounds. The results were very encouraging and for 96% of the metabolites the same structures were assigned using MS(E) compared with MSMS acquired data. The possibility of using MS(E) could considerably reduce the analysis time. Moreover, Mass-MetaSite performed well and the correct assigned structure, compared to manual inspection of the data, was picked in the first rank in ?80% of the cases. In conclusion MS(E) could be successfully used for metabolite identification in order to reduce time of analysis and Mass-MetaSite could alleviate the work of a biotransformation scientist and decrease the workload by assigning the structure for a majority of the metabolites.
|
| pubmed:language |
eng
|
| pubmed:journal | |
| pubmed:citationSubset |
IM
|
| pubmed:chemical | |
| pubmed:status |
MEDLINE
|
| pubmed:month |
Nov
|
| pubmed:issn |
1097-0231
|
| pubmed:author | |
| pubmed:copyrightInfo |
Copyright © 2010 John Wiley & Sons, Ltd.
|
| pubmed:issnType |
Electronic
|
| pubmed:day |
15
|
| pubmed:volume |
24
|
| pubmed:owner |
NLM
|
| pubmed:authorsComplete |
Y
|
| pubmed:pagination |
3127-38
|
| pubmed:meshHeading |
pubmed-meshheading:20941759-Biotransformation,
pubmed-meshheading:20941759-Chromatography, Liquid,
pubmed-meshheading:20941759-Computer Simulation,
pubmed-meshheading:20941759-Humans,
pubmed-meshheading:20941759-Microsomes, Liver,
pubmed-meshheading:20941759-Models, Chemical,
pubmed-meshheading:20941759-Molecular Conformation,
pubmed-meshheading:20941759-Pharmaceutical Preparations,
pubmed-meshheading:20941759-Software,
pubmed-meshheading:20941759-Tandem Mass Spectrometry,
pubmed-meshheading:20941759-User-Computer Interface
|
| pubmed:year |
2010
|
| pubmed:articleTitle |
Enhanced metabolite identification with MS(E) and a semi-automated software for structural elucidation.
|
| pubmed:affiliation |
Department of Chemistry, Medicinal Chemistry, University of Gothenburg, SE-412 96 Gothenburg, Sweden.
|
| pubmed:publicationType |
Journal Article
|