Exploring the Reaction Mechanisms of Fast Pyrolysis of Xylan Model Compounds via Tandem Mass Spectrometry and Quantum Chemical Calculations

2019 ◽  
Vol 123 (42) ◽  
pp. 9149-9157 ◽  
Author(s):  
Zaikuan Yu ◽  
Priya Murria ◽  
Mckay W. Easton ◽  
John C. Degenstein ◽  
Hanyu Zhu ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Tandem Mass Spectrometry ◽  
Quantum Chemical Calculations ◽  
Reaction Mechanisms ◽  
Quantum Chemical ◽  
Fast Pyrolysis ◽  
Tandem Mass ◽  
Model Compounds

Electrospray Ionization Tandem Mass Spectrometry of 3-[4-Bis-N,N-(2-Chloroethyl)Aminophenyl]Acetates of the Estrane Series

2007 ◽  
Vol 13 (3) ◽  
pp. 207-211 ◽  
Author(s):  
V.I. Kadentsev ◽  
A.O. Chizhov ◽  
O.S. Chizhov ◽  
N.G. Kolotyrkina ◽  
A.A. Kutin ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Tandem Mass Spectrometry ◽  
Electrospray Ionization ◽  
Quantum Chemical Calculations ◽  
Functional Groups ◽  
Quantum Chemical ◽  
Tandem Mass ◽  
Simplified Models ◽  
Fragmentation Pathways ◽  
Ionization Tandem Mass Spectrometry

Collision-induced fragmentation of the [M + Na]+ and [M + H]+ ions generated from 3-[4- bis-N,N-(2-chloroethyl)aminophenyl]-acetates in the estrane series under electrospray/ionization was studied. Some regularities in fragmentation pathways depending on the nature of functional groups were established. Formation of the [(M + Na) – NaCl]+ ions along with [(M + Na) – HCl]+ ions from the [M + Na]+ ions was explained using quantum chemical calculations for some simplified models.

Evaluation of coal-related model compounds using tandem mass spectrometry

2018 ◽  
Vol 32 (16) ◽  
pp. 1462-1472 ◽  
Author(s):  
Guo-Sheng Li ◽  
Xueming Dong ◽  
Xing Fan ◽  
Chun-Yan You ◽  
Ge Wu ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Tandem Mass Spectrometry ◽  
Tandem Mass ◽  
Model Compounds ◽  
Related Model

Studies of the Fragmentation Mechanisms of Deprotonated Lignin Model Compounds in Tandem Mass Spectrometry

2020 ◽  
Vol 92 (17) ◽  
pp. 11895-11903
Author(s):  
Jifa Zhang ◽  
Erlu Feng ◽  
Wanru Li ◽  
Huaming Sheng ◽  
Jacob R. Milton ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Tandem Mass Spectrometry ◽  
Tandem Mass ◽  
Model Compounds ◽  
Lignin Model Compounds ◽  
Fragmentation Mechanisms ◽  
Lignin Model

Profiling of Cyclic Hexadepsipeptides Roseotoxins Synthesized In Vitro and In Vivo: A Combined Tandem Mass Spectrometry and Quantum Chemical Study

2003 ◽  
Vol 9 (2) ◽  
pp. 105-116 ◽  
Author(s):  
Alexandr Jegorov ◽  
Béla Paizs ◽  
Martin Žabka ◽  
Marek Kuzma ◽  
Vladimír Havlíček ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Tandem Mass Spectrometry ◽  
Quantum Chemical ◽  
High Performance ◽  
Ion Trap ◽  
Quantum Chemical Study ◽  
Ion Cyclotron Resonance ◽  
Tandem Mass

High-performance liquid chromatography and tandem mass spectrometry (HPLC/MS/MS) was used for the detection of cyclic hexadepsipeptides roseotoxins produced by Trichothecium roseum. Roseotoxins were found in both submerged standard cultivation on Czapek–Dox medium and in vivo cultivation extract obtained from an apple. Roseotoxin chromatographic profiles from these two experiments were compared. Product-ion collision-induced dissociation (CID) spectra obtained on an ion trap (electrospray ionisation, ESI) were used for the identification of natural roseotoxins A, B, C and of minor destruxins A and B. The dissociation behavior of roseotoxins is discussed in terms of a fragmentation scheme proposed for describing the dissociation pathways of cyclic peptides. This scheme involves opening of the cyclopeptide ring via formation of oxazolone derivatives and fragmentation of the resulting linear species, which have a free N-terminus and an oxazolone ring at the C-terminus. Some aspects of this fragmentation scheme are underlined by modeling the dissociation channels of roseotoxin A using quantum chemical calculations. The structures of roseotoxin A and destruxin B were verified by nuclear magnetic resonance (NMR) spectroscopy. Structures of three new minor natural roseotoxins [Val4]RosA, [MeLxx4]RosA and [MeLxx4]RosB were deduced by ion cyclotron resonance Fourier transform mass spectrometry (ICR-FT-MS) and ion trap tandem mass spectrometry by examining the pre-separated roseotoxin fraction.

ChemInform Abstract: IONIC REACTION MECHANISMS FROM TANDEM MASS SPECTROMETRY

1984 ◽  
Vol 15 (40) ◽  
Author(s):  
J. J. ZWINSELMAN ◽  
N. M. M. NIBBERING ◽  
B. CIOMMER ◽  
H. SCHWARZ
Keyword(s):  
Mass Spectrometry ◽  
Tandem Mass Spectrometry ◽  
Reaction Mechanisms ◽  
Tandem Mass ◽  
Ionic Reaction
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