Collision-induced dissociation mass spectrum of polyamino alcohol derivative of a bacterial lipopeptide

1989 ◽  
Vol 18 (12) ◽  
pp. 1099-1101 ◽  
Author(s):  
M. Fujioka ◽  
M. Itoh ◽  
S. Koda ◽  
T. Yasuda
Keyword(s):  
Mass Spectrum ◽  
Collision Induced Dissociation ◽  
Alcohol Derivative

scholarly journals A New Library-Search Algorithm for Mixture Analysis Using DART-MS

2021 ◽  
Author(s):  
Arun Moorthy ◽  
Edward Sisco
Keyword(s):  
Mass Spectrum ◽  
Mass Spectra ◽  
Search Algorithm ◽  
Collision Induced Dissociation ◽  
Two Stage ◽  
Library Search ◽  
Prototype Implementation ◽  
Search Results ◽  
Protonated Molecules ◽  
Acetyl Fentanyl

This manuscript introduces a new library-search algorithm for identifying components of a mixture using in-source collision-induced dissociation (is-CID) mass spectra. The two-stage search, titled the Inverted Library-Search Algorithm (ILSA), identifies potential components in a mixture by first searching its low fragmentation mass spectrum for target peaks, assuming these peaks are protonated molecules, and then scoring each target peak with possible library matches using one of two schemes. Utility of the ILSA is demonstrated through several example searches of model mixtures of acetyl fentanyl, benzyl fentanyl, amphetamine and methamphetamine searched against a small library of select compounds and the NIST DART-MS Forensics library. Discussion of the search results and several open areas of research to further extend the method are provided. A prototype implementation of the ILSA is available at <a href="https://github.com/asm3-nist/DART-MS-DST">https://github.com/asm3-nist/DART-MS-DST</a>.

Metastable Dissociation of CH5+ Ions in the Methane Mass Spectrum

1969 ◽  
Vol 24 (12) ◽  
pp. 1959-1963
Author(s):  
I Mastan ◽  
V Mercea
Keyword(s):  
Mass Spectrum ◽  
Mass Spectrometer ◽  
Cross Sections ◽  
Mass Spectrometric ◽  
Collision Induced Dissociation ◽  
Spectrometric Method ◽  
Mass Spectrometric Method ◽  
Pass Through ◽  
Straight Lines

AbstractThe main dissociation channels of the CH5+ ion, i. e. have been investigated by a mass spectrometric method. The pressure dependences of the ratios I14,90/I17 and I13,26/I17, in the range from 4,4·10-4 to 1·10-4 Torr, were plotted. The two ratios depend linearly on the pressure in the mass spectrometer analyzer. Since the two straight lines do not pass through the origine the conclusion is drawn that, for both dissociation channels of the CH5+ ion, besides the collision-induced transitions, spontaneous transitions, i. e. pure metastable transitions, take place. The spontaneous dissociations constants (λ1 = 7,5·105 sec-1 , λ2 = 5,2·104 sec-1) and collision-induced dissociation cross-sections (σ1 = 5,25 · 10-16 cm2 , σ2 = 3,2·10-16 cm2) have been estimated. These results are discussed and compared with those reported by other authors.

scholarly journals Computer Simulation of Collision Induced Dissociation and Isolobal Analogy: The Case of Biotin and Its Analogues

2020 ◽  
Author(s):  
Yanghune Ha ◽  
Riccardo Spezia ◽  
Kihyung Song
Keyword(s):  
Computer Simulation ◽  
Mass Spectrum ◽  
Mass Spectra ◽  
Collision Induced Dissociation ◽  
Isolobal Analogy

We have studied how collision induced dissociation (CID) products and associated mechanism are modified when a chemical group is modified by isolobal groups, and in particular S, O, NH and CH2. At this end, we have considered protonated biotin (vitamin B7) and corresponding oxybiotin, N-biotin and C-biotin, which have the same structures except for one chemical group (the S in biotin which is substituted with the aforementioned isolobal ones). Collisional simulations with Ar were performed to model CID fragmentations and to have directly access to related mechanisms. Simulations have shown that the CID fragmentation of the four compounds were similar and the resulting fragments involve in a similar way the isolobal groups. Details on the mechanisms as obtained from simulations are reported and discussed. This result shows that it is possible in principle to predict, with a reasonable confidence, mass spectra of unknown molecules based on mass spectrum of the known one when isolobal modifications are done.<br>

scholarly journals A New Library-Search Algorithm for Mixture Analysis Using DART-MS

2021 ◽  
Author(s):  
Arun Moorthy ◽  
Edward Sisco
Keyword(s):  
Mass Spectrum ◽  
Mass Spectra ◽  
Search Algorithm ◽  
Collision Induced Dissociation ◽  
Two Stage ◽  
Library Search ◽  
Prototype Implementation ◽  
Search Results ◽  
Protonated Molecules ◽  
Acetyl Fentanyl

This manuscript introduces a new library-search algorithm for identifying components of a mixture using in-source collision-induced dissociation (is-CID) mass spectra. The two-stage search, titled the Inverted Library-Search Algorithm (ILSA), identifies potential components in a mixture by first searching its low fragmentation mass spectrum for target peaks, assuming these peaks are protonated molecules, and then scoring each target peak with possible library matches using one of two schemes. Utility of the ILSA is demonstrated through several example searches of model mixtures of acetyl fentanyl, benzyl fentanyl, amphetamine and methamphetamine searched against a small library of select compounds and the NIST DART-MS Forensics library. Discussion of the search results and several open areas of research to further extend the method are provided. A prototype implementation of the ILSA is available at <a href="https://github.com/asm3-nist/DART-MS-DST">https://github.com/asm3-nist/DART-MS-DST</a>.

Computer Simulation of Collision Induced Dissociation and Isolobal Analogy: The Case of Biotin and Its Analogues

2020 ◽  
Author(s):  
Yanghune Ha ◽  
Riccardo Spezia ◽  
Kihyung Song
Keyword(s):  
Computer Simulation ◽  
Mass Spectrum ◽  
Mass Spectra ◽  
Collision Induced Dissociation ◽  
Isolobal Analogy

We have studied how collision induced dissociation (CID) products and associated mechanism are modified when a chemical group is modified by isolobal groups, and in particular S, O, NH and CH2. At this end, we have considered protonated biotin (vitamin B7) and corresponding oxybiotin, N-biotin and C-biotin, which have the same structures except for one chemical group (the S in biotin which is substituted with the aforementioned isolobal ones). Collisional simulations with Ar were performed to model CID fragmentations and to have directly access to related mechanisms. Simulations have shown that the CID fragmentation of the four compounds were similar and the resulting fragments involve in a similar way the isolobal groups. Details on the mechanisms as obtained from simulations are reported and discussed. This result shows that it is possible in principle to predict, with a reasonable confidence, mass spectra of unknown molecules based on mass spectrum of the known one when isolobal modifications are done.<br>

scholarly journals Computer Simulation of Collision Induced Dissociation and Isolobal Analogy: The Case of Biotin and Its Analogues

2020 ◽  
Author(s):  
Yanghune Ha ◽  
Riccardo Spezia ◽  
Kihyung Song
Keyword(s):  
Computer Simulation ◽  
Mass Spectrum ◽  
Mass Spectra ◽  
Collision Induced Dissociation ◽  
Isolobal Analogy

We have studied how collision induced dissociation (CID) products and associated mechanism are modified when a chemical group is modified by isolobal groups, and in particular S, O, NH and CH2. At this end, we have considered protonated biotin (vitamin B7) and corresponding oxybiotin, N-biotin and C-biotin, which have the same structures except for one chemical group (the S in biotin which is substituted with the aforementioned isolobal ones). Collisional simulations with Ar were performed to model CID fragmentations and to have directly access to related mechanisms. Simulations have shown that the CID fragmentation of the four compounds were similar and the resulting fragments involve in a similar way the isolobal groups. Details on the mechanisms as obtained from simulations are reported and discussed. This result shows that it is possible in principle to predict, with a reasonable confidence, mass spectra of unknown molecules based on mass spectrum of the known one when isolobal modifications are done.<br>

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