Electron-Impact Ionization of Mandelic Acid and Mandelic Acid Methyl Ester as Prototypes for the C6H5CH(OH)-X System: Ionization and Appearance Energies, Activation Energies and Enthalpies of Formation

2005 ◽  
Vol 11 (4) ◽  
pp. 371-380 ◽  
Author(s):  
Joachim Opitz
Keyword(s):  
Methyl Ester ◽  
Electron Impact ◽  
Mandelic Acid ◽  
Impact Ionization ◽  
Acid Methyl Ester ◽  
Electron Impact Ionization ◽  
Molecular Ions ◽  
Enthalpies Of Formation ◽  
Ionization Mass ◽  
Acid Methyl

Electron-impact ionization mass spectra, the decay of metastable ions, ionization and appearance energies and bond energies, as dissociation energies, are reported for mandelic acid (MA) and mandelic acid methyl ester (MAME) . An ionization energy of 8.55 eV was obtained for both compounds. For the formation of C6H5+ ions, appearance energies of 14.25 eV or 14.40 eV were determined for MA or MAME, respectively. On the main fragmentation route from molecular ions to these C6H5+ ions, an activation energy of (1.1±0.1)eV in excess of the calculated total reaction enthalpy was found for the elimination of CO from the prominent C7H7O+ ions to C6H7+ ions, involving the transfer of two H-atoms. The second (minor) fragmentation route via C7H6O+ions resembles the benzaldehyde decomposition pathway and the individual steps were found to be near to their calculated thermochemical reaction enthalpies. Gas-phase enthalpies of formation of (–4.652±0.3 eV) [≡ (–448.8±30) kJ mol−1] for MA and (–4.243±0.3) eV [≡ (–409.4±30) kJ mol−1] for MAME are derived, based on the appearance energy of their C7H7O+ ions at m/z 107 and the formation enthalpy adopted from protonated benzaldehyde. The results are compared with data for benzylalcohol.

scholarly journals Electron Impact Ionization Mass Spectra of 3-Amino 6-Chloro2-methyl Quinazolin-4-(3H)-one Derivative

2021 ◽  
pp. 1-5
Author(s):  
Osarumwense Peter Osarodion ◽  
◽  
Omotade Treasure Ejodamen ◽  
Keyword(s):  
Electron Impact ◽  
Mass Spectra ◽  
Impact Ionization ◽  
Cyclic Compound ◽  
Electron Impact Ionization ◽  
Ionization Mass ◽  
Fragmentation Pattern ◽  
Molecular Ion ◽  
Mass Spectral ◽  
Characteristic Fragmentation

Looking at the previous studies on quinazolinones derivatives, only limited information’s are available on their mass spectral along with the preparation of novel quinazolin-4-(3H)-one derivatives The condensation of Methyl-2-amino-4-Chlorobenzoate with acetic anhydride yielded the cyclic compound 2-methyl 7-Chloro-1, 3-benzo-oxazine-4-one (1) which further produce 3-Amino-2-Methyl 7-Chloro quinazolin-4(3H)-ones (2) via the reaction with hydrazine hydrate. The compounds synthesized were unequivocally confirmed by means of Infrared, Nuclear Magnetic Resonance (1H and 13C), Gas Chromatography-Mass spectrophotometry and Elemental analysis. Discussion: The molecular ion of m/z 235 fragments to give m/z 220 by loss of –NH group. The ion of m/z 220 was broken to give m/z 206 by losing CH2 group and fragment to m/z 177 by loss of HCO. This fragmented to m/z 162 by loss of –CH3 group and then m/z 136 by loss of CN group. The loss of O gave m/z 120 which fragment to give m/z 93 by loss of –HCN and finally gave m/z 65 by loss of CO group. Conclusion: The electron impact ionization mass spectra of compound 2show a weak molecular ion peak and a base peak of m/z 235resulting from a cleavage fragmentation. Compound 2 give a characteristic fragmentation pattern. From the study of the mass spectra of compound 2, it was found that the molecular ion had fragmented to the m/z 220. The final fragmentation led to ion of m/z 93 and ion of mass m/z 65, respectively

Gas-Liquid Chromatographic/Mass Spectrometric Screening Method for T-2 Toxin in Milk

1979 ◽  
Vol 62 (6) ◽  
pp. 1274-1280
Author(s):  
George J Collins ◽  
Joseph D Rosen
Keyword(s):  
Mass Spectrometry ◽  
Electron Impact ◽  
Chemical Ionization ◽  
Impact Ionization ◽  
Trimethylsilyl Ether ◽  
Screening Method ◽  
Internal Standard ◽  
Electron Impact Ionization ◽  
Gas Liquid Chromatography ◽  
Ionization Mass

Abstract A method for the analysis of T-2 toxin in milk is presented. Ethyl acetate extracts of milk samples which had been spiked with T-2 toxin were purified by thin layer chromatography and derivatized with N,O-bis(trimethylsilyl)acetamide to produce the T-2 toxin trimethylsilyl ether (T-2 toxin-TMS). N,O-bis(trimethylsilyl-d9)acetamide was used to make T-2 toxin d9-trimethylsilyl ether (T-2 toxin-d9TMS) which was added to the derivatized milk extract as an internal standard. Samples were analyzed by combined gas-liquid chromatography/mass spectrometry using either electron impact ionization or chemical ionization mass spectrometry. In electron impact ionization analyses, simultaneous monitoring of the T-2 toxin-TMS fragment ion at m/z 436 and the T-2 toxin-d9TMS fragment ion at m/z 445 gave a T-2 toxin-TMS detectability estimated at 6 μg/kg. In chemical ionization analyses, the T-2 toxin-TMS fragment ion at m/z 377 and the T-2 toxin-d9TMS fragment ion at m/z 386 were simultaneously monitored to give a T-2 toxin-TMS detectability estimated at 3 μg/kg. Average recovery was 85% at 200 μg/kg and 65% at 20 μg/kg.

Mass Spectrometric Studies of Physical, Thermochemical and Reactive Properties of Xenon Fluorides, Xenon Oxides and Xenon Oxyfluorides

2002 ◽  
Vol 8 (3) ◽  
pp. 233-246 ◽  
Author(s):  
Vladislav V. Zelenov ◽  
Elena V. Aparina ◽  
Alexander V. Loboda ◽  
Alexander S. Kukui ◽  
Alexander F. Dodonov ◽  
...  
Keyword(s):  
Gas Phase ◽  
Electron Impact ◽  
Cross Sections ◽  
Impact Ionization ◽  
Saturated Vapor ◽  
Electron Impact Ionization ◽  
Binding Energies ◽  
Ionization Mass ◽  
Vapor Pressures ◽  
Gas Phase Reactions

Using a reactor with a flowing diffusion cloud coupled to a high-resolution, low-energy electron-impact ionization mass spectrometer, mechanistic, kinetic and thermochemical characteristics of gas-phase reactions with the participation of charged and neutral xenon oxides, xenon fluorides and xenon oxyfluorides have been investigated. Ionization energies for XeF, XeF2, XeF4, XeO3, XeO4, XeOF4 molecules and appearance energies for the ions formed from these molecules were obtained. Based on experimental and reference data, the enthalpies of XeO3 and XeOF4 formation were refined and a number of binding energies in the parent and fragment ions were calculated. For electron-impact ionization, the ionization cross-sections for Xe, XeF2, XeF4 and XeOF4 proved to correlate with a semi-empirical principle of full ionization. Based on the temperature dependencies of saturated vapor pressures for XeO4, XeOF4 and XeO2F2, their enthalpies of evaporation, sublimation and melting were determined. The mechanisms of gas-phase reactions between H atoms and neutral XeF2, XeF4, XeF6, XeO4 and XeOF4 were studied.

scholarly journals Notizen: Zur elektronenstoßinduzierten Isomerisierung und Fragmentierung von Butencarbonsäuremethylestern.

1976 ◽  
Vol 31 (7) ◽  
pp. 1013-1014 ◽  
Author(s):  
Rupert Herrmann ◽  
Helmut Schwarz
Keyword(s):  
Methyl Ester ◽  
Carbon Atom ◽  
Electron Impact ◽  
Acid Methyl Ester ◽  
Photochemical Behavior ◽  
Acid Methyl ◽  
Butenoic Acid

On the contrary to the photochemical behavior the title compounds do not isomerise to a common intermediate prior to or during electron impact induced fragmentation. The unusual methyl elimination from the trans(2)-butenoic acid methyl ester probably is accompanied by a concerted [1.3] methoxy rearrangement from the ester function on to the β carbon atom.

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