A systematic computational approach for identifying small molecules from accurate-mass fragmentation data

American Laboratory

Volumn 39, Issue 17, 2007, Pages 12-14

  Sweeney, Daniel L ^a  

^a MathSpec Inc   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACCURATE MASS; COMPUTATIONAL APPROACH; ISOTOPE RATIO; MASS FRAGMENTATION; MASS SPECTRAL DATA; MASS WINDOWS; MODULAR STRUCTURES; MOLECULAR FORMULA; SIMPLE MODEL; SMALL MOLECULES;

BIOCHEMICAL ENGINEERING; ISOTOPES; MASS SPECTROMETRY; PROTONS; WINDOWS;

IONS;

EID: 67649280302     PISSN: 00447749     EISSN: None     Source Type: Trade Journal    
DOI: None     Document Type: Article

References (8)

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2. Kind, T.; Fiehn, O. Seven Golden Rules for heuristic filtering of molecular formulas obtained by accurate mass spectrometry. BMC Bioinformatics 2007, 8, 105.
3. Wu, Q. Multistage accurate mass spectrometry: a "basket in a basket" approach for structure elucidation and its application to a compound from combinatorial synthesis. Anal. Chem. 1998, 70, 865-72.
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5. Watson, I.A.; Mahoui, A.; Duckworth, D.C.; Peake, D.A. A strategy for structure confirmation of drug molecules via automated matching of structures with exact mass MS/MS spectra. Proceedings of the 53rd ASMS Conference on Mass Spectrometry, June 5-9, 2005, San Antonio, TX.
6. Hill, A.; Mortishire-Smith, R. Automated assignment of high-resolution collisionally activated dissociation mass spectra using a systematic bond disconnection approach. Rapid Commun. Mass Spectrom. 2005, 19, 3111-18.
7. Rourick, R.A.; Volk, K.J.; Klohr, S.E.; Spears, T.; Kerns, E.H.; Lee, M.S. Predictive strategy for the rapid structure elucidation of drug degradants. Pharm. Biomed. Anal. 1996, 14, 1743-52.
8. www.mdl.com/products/experiment/available-chem-dir.