Quantum chemical mass spectrometry: ab initio prediction of electron ionization mass spectra and identification of new fragmentation pathways

Journal of Mass Spectrometry

Volumn 51, Issue 8, 2016, Pages 602-614

  Cautereels, Julie ^a   Claeys, Magda ^a   Geldof, Davy ^a   Blockhuys, Frank ^a  

^a UNIVERSITY OF ANTWERP   (Belgium)

Author keywords

density functional theory; fragmentation pathways; MS MS; prediction of spectra; Quantum Chemical Mass Spectrometry (QCMS2)

Indexed keywords

ACTIVATION ENERGY; CALCULATIONS; CHEMICAL BONDS; CHEMICAL COMPOUNDS; COPYRIGHTS; DENSITY FUNCTIONAL THEORY; FORECASTING; IONIZATION; MASS SPECTROMETERS; QUANTUM CHEMISTRY; SPECTROMETRY; THERMODYNAMICS;

AB INITIO PREDICTION; ELECTRON IONIZATION MASS SPECTRA; FRAGMENTATION PATHWAYS; MS/MS; PRIOR KNOWLEDGE; QUANTUM CHEMICAL; QUANTUM CHEMICAL CALCULATIONS; TANDEM MASS SPECTROMETRY;

MASS SPECTROMETRY;

2 BUTOXYETHANOL; RADICAL;

AB INITIO CALCULATION; ARTICLE; CONFORMATION; DENSITY FUNCTIONAL THEORY; ENERGY; FRAGMENTATION REACTION; GAS CHROMATOGRAPHY; MASS SPECTROMETER; MOLECULAR STABILITY; PREDICTION; PRIORITY JOURNAL; QUANTUM CHEMICAL MASS SPECTROMETRY; QUANTUM CHEMISTRY; TANDEM MASS SPECTROMETRY; THERMODYNAMICS;

EID: 84988585423     PISSN: 10765174     EISSN: 10969888     Source Type: Journal    
DOI: 10.1002/jms.3791     Document Type: Article

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