Quantum Chemical Prediction of Electron Ionization Mass Spectra of Trimethylsilylated Metabolites

2022 ◽  
Author(s):  
Shunyang Wang ◽  
Tobias Kind ◽  
Parker Ladd Bremer ◽  
Dean J. Tantillo ◽  
Oliver Fiehn
Keyword(s):  
Quantum Chemical ◽  
Mass Spectra ◽  
Electron Ionization ◽  
Ionization Mass ◽  
Electron Ionization Mass Spectra

scholarly journals Quantum chemical calculation of electron ionization mass spectra for general organic and inorganic molecules

2017 ◽  
Vol 8 (7) ◽  
pp. 4879-4895 ◽  
Author(s):  
Vilhjálmur Ásgeirsson ◽  
Christoph A. Bauer ◽  
Stefan Grimme
Keyword(s):  
Quantum Chemical Calculation ◽  
First Principles ◽  
Quantum Chemical ◽  
Mass Spectra ◽  
Tight Binding ◽  
Electron Ionization ◽  
Ionization Mass ◽  
Chemical Calculation ◽  
Electron Ionization Mass Spectra ◽  
Inorganic Molecules

The implementation of a novel tight-binding Hamiltonian within the QCEIMS program allows the first-principles based computation of EI mass spectra within a few hours for systems containing elements up to Z = 86.

Electron ionization mass spectra and crystal structures of some [1,2,4]triazolo[1,2-b]- and [1,3,4]thiadiazolo[3,4-b]phthalazines

1995 ◽  
Vol 32 (1) ◽  
pp. 283-290 ◽  
Author(s):  
Karoliina Joutsiniemi ◽  
Markku Ahlgrén ◽  
Pirjo Vainiotalo ◽  
Olaf Morgenstem ◽  
Mario Meusel
Keyword(s):  
Crystal Structures ◽  
Mass Spectra ◽  
Electron Ionization ◽  
Ionization Mass ◽  
Electron Ionization Mass Spectra

scholarly journals Uniquepara-effect in electron ionization mass spectra of bis(perfluoroacyl) derivatives of bifunctional aminobenzenes

2010 ◽  
Vol 24 (17) ◽  
pp. 2529-2532 ◽  
Author(s):  
Kirill V. Tretyakov ◽  
Nino G. Todua ◽  
Roman S. Borisov ◽  
Vladimir G. Zaikin ◽  
Stephen E. Stein ◽  
...  
Keyword(s):  
Mass Spectra ◽  
Electron Ionization ◽  
Ionization Mass ◽  
Electron Ionization Mass Spectra ◽  
Derivatives Of

Electron ionization mass spectrometry of aryl- and fluoroalkyl-substituted palladium(II) β-diketonates and monothio-β-diketonates

1994 ◽  
Vol 72 (5) ◽  
pp. 1302-1311 ◽  
Author(s):  
Mark L. J. Reimer ◽  
John B. Westmore ◽  
Manoranjan Das
Keyword(s):  
Mass Spectra ◽  
Electron Ionization ◽  
Electron Ionization Mass Spectrometry ◽  
Ionization Mass ◽  
Aryl Group ◽  
Mass Spectral ◽  
Transition Series ◽  
Electron Ionization Mass Spectra ◽  
Positive Ion ◽  
Sulfur Donor

Positive ion electron ionization mass spectra are presented for palladium(II) β-diketonates and monothio-β-diketonates of the general form PdII[RC(X)CHC(O)R′]2, where R = phenyl, 4-methoxyphenyl, 2-thienyl, or 2-naphthyl; R′ = trifluoromethyl, pentafluoroethyl, or n-heptafluoropropyl; and X = O or S. The mass spectral behavior is in sharp contrast to that of metals of the first transition series. The spectra of the β-diketonates are dominated by metal-containing ions that arise by migration of the R group from the ligand (L) to palladium, but there is no evidence for fluorine-to-metal transfer. These findings are consistent with HSAB theory. The strong tendency of palladium to form bonds with unsaturated carbon also leads to remarkably abundant metal-containing ions that arise by losses of CO or aryloxy radicals from [PdRL]+• ions. In contrast, in decompositions of ions in the spectra of the monothio-β-diketonates, migration of the R group is suppressed; competition for palladium dπ electrons by the sulfur donor makes palladium a poorer aryl group acceptor.

Electron ionization mass spectra of aryl- and benzyl-substituted 2,3-dihydroimidazo[1,2-a]pyrimidine-5,7(1H,6H)-diones

2007 ◽  
Vol 21 (23) ◽  
pp. 3891-3897 ◽  
Author(s):  
Olli Martiskainen ◽  
Henri Kivelä ◽  
Dariusz Matosiuk ◽  
Elzbieta Szacon ◽  
Marzena Rzadkowska ◽  
...  
Keyword(s):  
Mass Spectra ◽  
Electron Ionization ◽  
Ionization Mass ◽  
Electron Ionization Mass Spectra
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