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Mass Spectrometric Fragmentation Reaction Mediated by Ion-Neutral Complexes and Dissociative Protonation

Author: LiuPengYuan
Tutor: PanYuanJiang
School: Zhejiang University
Course: Chemistry
Keywords: Ion - neutral complex Dissociation of protonated sites Isotopic labeling experiments Computational Chemistry Substituent effect Formaldehyde is lost benzyl ether of the α-furyl 4-N, N- dimethyl benzyl - benzyl ether
CLC: O621.13
Type: Master's thesis
Year: 2010
Downloads: 20
Quote: 0
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Abstract


Ion - neutral complex is an important class of gas phase ion reaction intermediates, and is often used to explain a single molecule of the organic MS fragmentation reaction some special loss phenomenon . In electrospray tandem mass spectrometry (ESI-MS ~ n) , ion- neutral complex intermediates commonly through proton migration generated . To systematic study of ion - neutral complex intermediates produced by proton migration , we selected two series of α-aryl - methyl , benzyl ether compound - α - furyl methyl benzyl ether and 4-N, N - dimethyl benzyl - benzyl ether as model compounds investigated in electrospray ionization tandem mass spectrometry fragmentation behavior , particularly concerned about the formaldehyde neutral loss of cracking phenomena . By the the isotope experiment and simulation calculation method and the proposed and demonstrated in the reaction mechanism for the fragmentation energy and Substituent Effects Research : protonated occurs first in the thermodynamically the most stable site - an ether bond oxygen atom ; then proton by the initial protonation sites to migrate to the protonated sites on the dissociation , such as a furan ring, or a 4- N , N - dimethyl benzyl C_α ; With CC covalently elongated , resulting in an ion neutral composite intermediates , special formaldehyde neutral loss is generated by a further fragmentation of the ion - neutral complex intermediates .

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CLC: > Mathematical sciences and chemical > Chemistry > Organic Chemistry > Organic Chemistry general issues > Theory of organic chemistry,physical organic chemistry > Organic Chemistry Structure Theory
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