Comparative study of methods of computer-matching mass spectra. II

1976 ◽  
Vol 29 (3) ◽  
pp. 689 ◽  
Author(s):  
RJ Mathews ◽  
JD Morrison
Keyword(s):  
Comparative Study ◽  
Mass Spectra ◽  
Retrieval System ◽  
Mass Spectral

The performance of different methods of computer-matching mass spectra has been examined for several different classes of compounds that are frequently analysed in our laboratories. We have chosen to retain systems employing the 'Big-6' and 'Big-8' peaks, and then examine doubtful identifications with a Conversational Mass Spectral Retrieval System.

scholarly journals Discrimination of structural isomers of amphetamine using carbon dioxide negative-ion chemical ionization mass spectrometry

1997 ◽  
Vol 13 (2) ◽  
pp. 151-161 ◽  
Author(s):  
Kevin B. Thurbide ◽  
C. M. Elson ◽  
P. G. Sim
Keyword(s):  
Carbon Dioxide ◽  
Mass Spectra ◽  
Chemical Ionization ◽  
Negative Ion ◽  
Ionization Mass ◽  
Structural Isomers ◽  
Mass Spectral ◽  
Negative Ion Chemical Ionization ◽  
Spectral Behaviour ◽  
Carbon Dioxide Plasma

The negative‒ion chemical ionization mass spectra of a group of structural isomers of amphetamine have been studied using carbon dioxide as the reagent gas. Characteristic and reproducible differences are observed for each member of the set implying that this technique offers a means of distinguishing among groups of amphetamine isomers. Characteristic adducts to the molecular ion are observed in the form (M–[H]+[O]) and (M–[H]+[CO2]). Descriptions of some fragments are given based on the mass spectral behaviour of a set of analogue compounds and the results of oxygen-18 labelled carbon dioxide reagent gas experiments. Contents of the carbon dioxide plasma and their impact on various analytes is also discussed.

Mass Spectra of β-Keto Esters

1972 ◽  
Vol 50 (16) ◽  
pp. 2707-2710 ◽  
Author(s):  
Larry Weiler
Keyword(s):  
Mass Spectra ◽  
Carbonyl Groups ◽  
Mass Spectral Fragmentation ◽  
Mass Spectral ◽  
Keto Esters ◽  
Fragmentation Patterns

The mass spectra of several γ-substituted β-keto esters have been recorded and interpreted. The fragmentation patterns are compared to those of α-substituted β-keto esters and are found to be very useful in differentiating the α- and γ-substituted isomers. The mass spectral fragmentation schemes are dominated by cleavages α to the carbonyl groups and by McLafferty rearrangements.

scholarly journals Comparative Study of Natural Terpenoid Precursors in Reactive Plasmas for Thin Film Deposition

Molecules ◽  
2021 ◽  
Vol 26 (16) ◽  
pp. 4762
Author(s):  
Daniel S. Grant ◽  
Jakaria Ahmed ◽  
Jason D. Whittle ◽  
Andrew Michelmore ◽  
Krasimir Vasilev ◽  
...  
Keyword(s):  
Comparative Study ◽  
Mass Spectra ◽  
Thin Film Deposition ◽  
Eukaryotic Cell ◽  
Film Deposition ◽  
Plasma Polymer ◽  
Melaleuca Alternifolia ◽  
Naturally Occurring ◽  
Polymer Deposition ◽  
Positive Ion

If plasma polymer thin films are to be synthesised from sustainable and natural precursors of chemically heterogeneous composition, it is important to understand the extent to which this composition influences the mechanism of polymerisation. To this end, a well-studied monoterpene alcohol, terpinen-4-ol, has been targeted for a comparative study with the naturally occurring mix of terpenes (viz. Melaleuca alternifolia oil) from which it is commonly distilled. Positive ion mode mass spectra of both terpinen-4-ol and M. alternifolia oil showed a decrease in disparities between the type and abundance of cationic species formed in their respective plasma environments as applied plasma power was increased. Supplementary biological assay revealed the antibacterial action of both terpinen-4-ol and M. alternifolia derived coatings with respect to S. aureus bacteria, whilst cytocompatibility was demonstrated by comparable eukaryotic cell adhesion to both coatings. Elucidating the processes occurring within the reactive plasmas can enhance the economics of plasma polymer deposition by permitting use of the minimum power, time and precursor pre-processing required to control the extent of monomer fragmentation and fabricate a film of the desired thickness and functionality.

Differentiation of the Isomeric o-(m- and p-) Nitro-(Chloro- and Bromo-)Benzyl-2,4-(and 2,1-) Disubstituted 2-Thiocytosinium Halides by Electron Impact Ionisation and Fast Atom Bombardment Mass Spectrometry

2009 ◽  
Vol 15 (4) ◽  
pp. 497-506 ◽  
Author(s):  
Tomasz Pospieszny ◽  
Elżbieta Wyrzykiewicz
Keyword(s):  
Mass Spectrometry ◽  
Mass Spectra ◽  
Fast Atom Bombardment ◽  
Collision Induced Dissociation ◽  
Mass Measurements ◽  
Fragmentation Pathways ◽  
Mass Spectral ◽  
Fragment Ions ◽  
Accurate Mass Measurements ◽  
Impact Ionisation

Electron ionisation (EI) and fast atom bombardment (FAB) mass spectral fragmentations of nine 2,4-(and 2,1-) disubstituted o-( m- and p-)nitro-(chloro- and bromo-)-2-thiocytosinium halides are investigated. Fragmentation pathways, whose elucidation is assisted by accurate mass measurements and metastable transitions [EI-mass spectrometry (MS)], as well as FAB/collision-induced dissociation (CID) mass spectra measurements are discussed. The correlations between the abundances of the (C11H10N4SO2)+1–3; (C11H10N3SCl)+4–6 and (C11H10N3SBr)+7–9 ions and the selected fragment ions (EI-MS), as well as (C18H16N5SO4)+1–3; (C18H16N3SCl2)+4–6 and (C18H16N3SBr2) + 7–9 ions and the selected ions (C7H6NO2)+1–3; (C7H6Cl)+ 4–6; (C7H6Br)+ 7–9 (FAB-MS) are discussed. The data obtained can be used for distinguishing isomers.

scholarly journals Novel archaeal macrocyclic diether core membrane lipids in a methane-derived carbonate crust from a mud volcano in the Sorokin Trough, NE Black Sea

Archaea ◽  
2003 ◽  
Vol 1 (3) ◽  
pp. 165-173 ◽  
Author(s):  
Alina Stadnitskaia ◽  
Marianne Baas ◽  
Michael K. Ivanov ◽  
Tjeerd C. E. Van Weering ◽  
Jaap S. Sinninghe Damsté
Keyword(s):  
Black Sea ◽  
Mass Spectra ◽  
Membrane Lipids ◽  
Mud Volcano ◽  
The Novel ◽  
Mass Spectral Data ◽  
Mass Spectral ◽  
Carbonate Formation ◽  
Carbonate Crust ◽  
Archaeal Lipids

A methane-derived carbonate crust was collected from the recently discovered NIOZ mud volcano in the Sorokin Trough, NE Black Sea during the 11th Training-through-Research cruise of the R/V Professor Logachev. Among several specific bacterial and archaeal membrane lipids present in this crust, two novel macrocyclic diphytanyl glycerol diethers, containing one or two cyclopentane rings, were detected. Their structures were tentatively identified based on the interpretation of mass spectra, comparison with previously reported mass spectral data, and a hydrogenation experiment. This macrocyclic type of archaeal core membrane diether lipid has so far been identified only in the deep-sea hydrothermal vent methanogenMethanococcus jannaschii. Here, we provide the first evidence that these macrocyclic diethers can also contain internal cyclopentane rings. The molecular structure of the novel diethers resembles that of dibiphytanyl tetraethers in which biphytane chains, containing one and two pentacyclic rings, also occur. Such tetraethers were abundant in the crust. Compound-specific isotope measurements revealed δ13C values of –104 to –111‰ for these new archaeal lipids, indicating that they are derived from methanotrophic archaea acting within anaerobic methane-oxidizing consortia, which subsequently induce authigenic carbonate formation.

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

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.

scholarly journals Spectrometric Study of the Nitrile-Ketenimine Tautomerism

2009 ◽  
Vol 2009 ◽  
pp. 1-18 ◽  
Author(s):  
Hebe Saraví Cisneros ◽  
Sergio Laurella ◽  
Danila L. Ruiz ◽  
Agustín Ponzinibbio ◽  
Patricia E. Allegretti ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Nuclear Magnetic Resonance ◽  
Mass Spectrum ◽  
Magnetic Resonance ◽  
Mass Spectra ◽  
Spectrometric Study ◽  
Mass Spectral ◽  
Ion Fragmentation ◽  
Nuclear Magnetic Resonance Spectra ◽  
Amination Product

Mass spectrometry is used to evaluate the occurrence of the nitrile-ketenimine tautomerism. Mass spectra of two differently substituted nitriles, ethyl-4,4-dicyano-3-methyl-3-butenoate and diethyl-2-cyano-3-methyl-2-pentenodiate are examined looking for common mass spectral behaviors. Ion fragmentation assignments for specific tautomers allow to predict the presence of the corresponding structures. Additionally, the mass spectrum and nuclear magnetic resonance spectra of ethyl-4,4-dicyano-2,2-diethyl-3-methyl-3-butenoate and that of the corresponding amination product support the occurrence of the ketenimine tautomer in the equilibrium.

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