Mehran Babri

Chemistry and Chemical Engineering Research Center of Iran

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Hamid Saeidian

Payame Noor University

Mohammad Taghi Naseri

Chemistry and Chemical Engineering Research Center of Iran

Mansour Sarabadani

Chemistry and Chemical Engineering Research Center of Iran

Davood Ashrafi

Chemistry and Chemical Engineering Research Center of Iran

Sajjad Mousavi Faraz

Chemistry and Chemical Engineering Research Center of Iran

Zohreh Mirjafary

Islamic Azad University, Science and Research Branch

Seyed Esmaeil Hosseini

Chemistry and Chemical Engineering Research Center of Iran

Valiollah Mirkhani

University of Isfahan

Fatemeh Mirbabaei

University of Guilan

Ali Amozadeh

Semnan University

Cooperative Institutions

Chemistry and Chemical Engineering Research Center of Iran

Payame Noor University

Islamic Azad University, Science and Research Branch

Sharif University of Technology

Islamic Azad University, Tehran

University of Guilan

Materials and Energy Research Center

Semnan University

Tarbiat Modares University

Shahid Beheshti University

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Harmony of computational quantum chemistry and experimental chemistry: Comprehensive DFT studies, microsynthesis, and characterization of mustard gas polysulfide analogues

Journal of Molecular Structure (2018)

Hamid Saeidian Sajjad Mousavi Faraz Zohreh Mirjafary Mehran Babri

Polysulfide

Fragmentation

Quantum Chemistry

Reactivity

10.1016/j.molstruc.2018.01.067

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Citations (1)

Electron ionization mass spectral studies of phenoxide derivatives of mustards: Implications for analysis to support chemical weapons convention

International Journal of Mass Spectrometry (2015)

Hamid Saeidian Mansour Sarabadani Mehran Babri

Fragmentation

10.1016/j.ijms.2015.03.007

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Citations (3)

Microsynthesis and electron ionization mass spectral studies of O(S)‐alkyl N,N‐dimethyl alkylphosphono(thiolo)thionoamidates for Chemical Weapons Convention verification

Rapid Communications in Mass Spectrometry (2012)

Hamid Saeidian Mehran Babri Morteza Abdoli Mansour Sarabadani Davood Ashrafi

The availability of mass spectra and interpretation skills are essential for unambiguous identification of the Chemical Weapons Convention (CWC)-related chemicals. The O(S)-alkyl N,N-dimethyl alkylphosphono(thiolo)thionoamidates are included in the list of scheduled CWC-related compounds, but there are very few spectra from these compounds in the literature. This paper examines these spectra and their mass spectral fragmentation routes.The title chemicals were prepared through microsynthetic protocols and were analyzed using electron ionization mass spectrometry with gas chromatography as a MS-inlet system. Structures of fragments were confirmed using analysis of fragment ions of deuterated analogs, tandem mass spectrometry and density functional theory (DFT) calculations.Mass spectrometric studies revealed some interesting fragmentation pathways during the ionization process, such as alkene and amine elimination and McLafferty-type rearrangements. The most important fragmentation route of the chemicals is the thiono-thiolo rearrangement. DFT calculations are used to support MS results and to reveal relative preference formation of fragment ions. The retention indices (RIs) of all the studied compounds are also reported.Mass spectra of the synthesized compounds were investigated with the aim to enrich the Organization for the Prohibition of Chemical Weapons (OPCW) Central Analytical Database (OCAD) which may be used for detection and identification of CWC-related chemicals during on-site inspection and/or off-site analysis such as OPCW proficiency tests.

Fragmentation

Polyatomic ion

Alkene

10.1002/rcm.6407

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Citations (16)

GC/MS and DFT studies of S,S-dialkyl methylphosphonothioloselenoates related to Schedule 2.B.04 of Chemical Weapons Convention

Journal of Sulfur Chemistry (2019)

Hamid Saeidian Ali Soleimani Karimabad Mahmood Payeghadr Mehran Babri

Due to the internationally sensitive nature of the verification process, unambiguous structural identification of Chemical Weapons Convention (CWC)-related chemicals in a sample of a suspected agent is necessary. Therefore, the availability of mass spectra, retention indices, and interpretation skills are essential needs. S,S-dialkyl methylphosphonothioloselenoates belong to scheduled 2.B.04 of the CWC, but there are no analytical data for these compounds in the literature. The title compounds are prepared through microsynthetic protocols, and the results of their mass spectra are studied by electron ionization (EI) method. Schemes for the fragmentation of the compounds are proposed. The retention indices (RI) of the synthesized compounds are also calculated using Van den Dool's method. The correlation of RI and calculated polarizability data is investigated by density functional theory calculations. EI mass spectra and RI values enable structural identification of all the studied isomeric compounds.

Fragmentation

10.1080/17415993.2019.1618855

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Citations (5)

Characterization of Isomeric VX Nerve Agent Adducts on Albumin in Human Plasma Using Liquid Chromatography–Tandem Mass Spectrometry

European Journal of Mass Spectrometry (2015)

Hamid Saeidian Valiollah Mirkhani Sajjad Mousavi Faraz Mohammad Taghi Naseri Mehran Babri

This study includes the characterization of isomeric VX organophosphorus adducts on albumin in human plasma using liquid chromatography-tandem mass spectrometry (LC-MS/MS). VX or its structural isomers were spiked into a vial containing plasma in order to obtain phosphorylated albumin. After pronase and trypsin digestion, the resulting solutions were analyzed to confirm adduct formation with the amino acid tyrosine on the albumin in human plasma. The LC-MS/MS experiments show that VX and its isomers can be attached to tyrosine on the albumin in human blood. Mass spectrometric studies revealed some interesting fragmentation pathways during the ionization process, such as ethylene, formic acid and ammonia elimination and an intermolecular electrophilic aromatic substitution reaction. The proposed mechanisms for the formation of the fragments were confirmed through the analysis of fragments of deuterated adducts.

Human serum albumin

Fragmentation

10.1255/ejms.1400

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Citations (10)

Fragmentation pathways of O-alkyl methylphosphonothionocyanidates in the gas phase: Toward unambiguous structural characterization of chemicals in the Chemical Weapons Convention framework

Analytical and Bioanalytical Chemistry (2013)

Hamid Saeidian Mehran Babri Davood Ashrafi Mansour Sarabadani Mohammad Taghi Naseri

Fragmentation

Collision-induced dissociation

10.1007/s00216-013-7094-8

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Citations (18)

Investigation of sarin(Se) reactivity against human plasma proteins using liquid chromatography–tandem mass spectrometry

Journal of Mass Spectrometry (2017)

Hamid Saeidian Seyed Esmaeil Hosseini Ali Amoozadeh Mohammad Taghi Naseri Mehran Babri

Abstract Electron ionization mass spectrum of sarin(Se) was interpreted in compare of sarin MS spectrum. Inhibition of butyrylcholinesterase of human plasma by sarin and sarin(Se) was determined spectrophotometrically using modified Ellman method. It appeared that after incubation with sarin and sarin(Se), cholinesterase inhibition were 93% and 83%, respectively. Sarin, sarin(Se), and sarin(Se)‐d 7 were spiked into a vial containing human plasma, and albumin adduct metabolites were identified using liquid chromatography–tandem mass spectrometry. The experiments show that these agents are attached to tyrosine on albumin in human blood. Corresponding deuterated adducts were used to confirm the proposed mechanisms for the formation of the fragments in mass spectrometry experiments.

Butyrylcholinesterase

Paraoxon

10.1002/jms.4045

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Citations (8)

DFT calculations, microsynthesis and characterization of isopropyl methylphosphonoselenofluoridate [sarin-Se]

Phosphorus, sulfur, and silicon and the related elements (2018)

Hamid Saeidian Seyed Esmaeil Hosseini Mehran Babri

Isopropyl methylphosphonoselenofluoridate (sarin-Se) was synthesized in order to determine its analytical data and to compare them as well as its reactivity parameters with those of sarin. After synthesis, sarin-Se was characterized using 1 Mesilaakso, M. In: Mesilaakso, M. (Ed.), Introduction, Chemical Weapons Convention Analysis, Sample Collection, Preparation and Analytical Methods, Wiley, Chichester, 2005.[Crossref] , [Google Scholar]H, 13 Rayman, M. P.; Infante, H. G.; Sargent, M. Food-Chain Selenium and Human Health: spotlight on Speciation. Br. J. Nutr. 2008, 100, 238–253.[Crossref], [PubMed], [Web of Science ®] , [Google Scholar] C and 31P NMR spectroscopy and high resolution mass spectrometry (HRMS). 1 Mesilaakso, M. In: Mesilaakso, M. (Ed.), Introduction, Chemical Weapons Convention Analysis, Sample Collection, Preparation and Analytical Methods, Wiley, Chichester, 2005.[Crossref] , [Google Scholar]H and 13 Rayman, M. P.; Infante, H. G.; Sargent, M. Food-Chain Selenium and Human Health: spotlight on Speciation. Br. J. Nutr. 2008, 100, 238–253.[Crossref], [PubMed], [Web of Science ®] , [Google Scholar] C NMR chemical shifts were also calculated using density functional theory (DFT) and compared with experimental data, showing a close agreement. Electrophilicity indices of sarin and sarin-Se were calculated at B3LYP/6-31++G (2d, 2p) level of theory. HOMO-LUMO analysis provides a basis to explain electrophilic nature of sarin-Se and sarin, which are almost similar. Based on calculated data, 31P NMR chemical shift and the reactivity of sarin-Se towards some enzymes such as acetylcholinesterase and albumin were explained.

Isopropyl

10.1080/10426507.2018.1487429

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Citations (4)

Fragmentation pathways and structural characterization of organophosphorus compounds related to the Chemical Weapons Convention by electron ionization and electrospray ionization tandem mass spectrometry

Rapid Communications in Mass Spectrometry (2016)

Seyed Esmaeil Hosseini Hamid Saeidian Ali Amozadeh Mohammad Taghi Naseri Mehran Babri

For unambiguous identification of Chemical Weapons Convention (CWC)-related chemicals in environmental samples, the availability of mass spectra, interpretation skills and rapid microsynthesis of suspected chemicals are essential requirements. For the first time, the electron ionization single quadrupole and electrospray ionization tandem mass spectra of a series of O-alkyl N-[bis(dimethylamino)methylidene]-P-methylphosphonamidates (Scheme 1, cpd 4) were studied for CWC verification purposes.O-Alkyl N-[bis(dimethylamino)methylidene]-P-methylphosphonamidates were prepared through a microsynthetic method and were analyzed using electron ionization and electrospray ionization mass spectrometry with gas and liquid chromatography, respectively, as MS-inlet systems. General EI and ESI fragmentation pathways were proposed and discussed, and collision-induced dissociation studies of the protonated derivatives of these compounds were performed to confirm proposed fragment ion structures by analyzing mass spectra of deuterated analogs.Mass spectrometric studies revealed some interesting fragmentation pathways during the ionization process, such as McLafferty rearrangement, hydrogen rearrangement and a previously unknown intramolecular electrophilic aromatic substitution reaction.The EI and ESI fragmentation routes of the synthesized compounds 4 were investigated with the aim of detecting and identifying CWC-related chemicals during on-site inspection and/or off-site analysis and toxic chemical destruction monitoring. Copyright © 2016 John Wiley & Sons, Ltd.

Fragmentation

Collision-induced dissociation

10.1002/rcm.7757

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Citations (50)

Determination of lewisite metabolite 2-chlorovinylarsonous acid in urine by use of dispersive derivatization liquid-liquid microextraction followed by gas chromatography–mass spectrometry

Analytical and Bioanalytical Chemistry (2014)

Mohammad Taghi Naseri Mojtaba Shamsipur Mehran Babri Hamid Saeidian Mansour Sarabadani

10.1007/s00216-014-7733-8

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Citations (18)