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Automated molecular formula determination by tandem mass spectrometry (MS/MS)
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Document Title
Automated molecular formula determination by tandem mass spectrometry (MS/MS)
Author
Jarussophon S, Acoca S, Gao JM, Deprez C, Kiyota T, Draghici C, Purisima E, Konishi Y
Name from Authors Collection
Affiliations
National Research Council Canada; National Science & Technology Development Agency - Thailand; National Nanotechnology Center (NANOTEC); McGill University; Northwest A&F University - China
Type
Article
Source Title
ANALYST
Year
2009
Volume
134
Issue
4
Page
690-700
Open Access
Green Submitted
Publisher
ROYAL SOC CHEMISTRY
DOI
10.1039/b818398h
Format
Abstract
Automated software was developed to analyze the molecular formula of organic molecules and peptides based on high-resolution MS/MS spectroscopic data. The software was validated with 96 compounds including a few small peptides in the mass range of 138-1569 Da containing the elements carbon, hydrogen, nitrogen and oxygen. A Micromass Waters Q-TOF Ultima Global mass spectrometer was used to measure the molecular masses of precursor and fragment ions. Our software assigned correct molecular formulas for 91 compounds, incorrect molecular formulas for 3 compounds, and no molecular formula for 2 compounds. The obtained 95% success rate indicates high reliability of the software. The mass accuracy of the precursor ion and the fragment ions, which is critical for the success of the analysis, was high, i.e. the accuracy and the precision of 850 data were 0.0012 Da and 0.0016 Da, respectively. For the precursor and fragment ions below 500 Da, 60% and 90% of the data showed accuracy within <= 0.001 Da and <= 0.002 Da, respectively. The precursor and fragment ions above 500 Da showed slightly lower accuracy, i.e. 40% and 70% of them showed accuracy within <= 0.001 Da and <= 0.002 Da, respectively. The molecular formulas of the precursor and the fragments were further used to analyze possible mass spectrometric fragmentation pathways, which would be a powerful tool in structural analysis and identification of small molecules. The method is valuable in the rapid screening and identification of small molecules such as the dereplication of natural products, characterization of drug metabolites, and identification of small peptide fragments in proteomics. The analysis was also extended to compounds that contain a chlorine or bromine atom.
Industrial Classification
Knowledge Taxonomy Level 1
Knowledge Taxonomy Level 2
Knowledge Taxonomy Level 3
Funding Sponsor
McGill Chemical Biology Scholarship
License
N/A
Rights
N/A
Publication Source
WOS