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Journal of Mass Spectrometry: JMS

Xia Zhao, Bo Wang, Kaizhou Xie, Yanan Liu, Yangyang Zhang, Yajuan Wang, Chujun Liu, Yawen Guo, Xiaona Bu, Genxi Zhang, Tao Zhang, Guojun Dai
An accelerated solvent extraction coupled with gas chromatography-tandem mass spectrometry (ASE-GC-MS/MS) method for detecting dinitolmide residue and its metabolite (3-amino-2-methyl-5-nitrobenzamide, 3-ANOT) in eggs was developed and optimized. The samples were extracted using ASE with acetonitrile as the extractant and were purified by passage through a neutral alumina solid-phase extraction (SPE) column. Then, the samples were analyzed using the GC-MS/MS method. The optimized method parameters were validated according to the requirements set forth by the European Union and the Food and Drug Administration...
July 11, 2018: Journal of Mass Spectrometry: JMS
Stefania Sut, Gabriele Poloniato, Mario Malagoli, Stefano Dall'Acqua
In this paper we investigated the fragmentation of the main triterpene acids of apple using a LC-APCI-MSn approach and HR-MS (Q-TOF). Triterpenes were isolated using semi-preparative HPLC and chemical structures were elucidated by HR-MS and NMR spectroscopy. Finally, compounds were used to study MSn behavior in ion trap. Isolated triterpenes present similar structures, bearing carboxyl group linked to C-17 and different substitutions. We observed significant changes in MS2 spectra, which were useful for further compound identification...
July 10, 2018: Journal of Mass Spectrometry: JMS
Ramu Erabelli, Sihang Xu, Athula B Attygalle
Results from ion-mobility (IM) separation experiments demonstrate that O- and N-protomers of p-(dimethylamino) chalcone (p-DMAC) can coexist in the gas phase. The relative populations of the two protomers strongly depend on the ion-generating settings and the conditions the precursor ions experience from the point of their gas-phase inception to the time of their detection. Under relatively dry source conditions, the ratio of the gas-phase protomers generated under helium-plasma ionization (HePI) conditions is biased towards the thermodynamically favored O-protomer...
July 10, 2018: Journal of Mass Spectrometry: JMS
Suresh Udutha, G Shankar, Roshan M Borkar, K Kumar, G Srinivasulu, Lalitha Guntuku, V G M Naidu, R Srinivas
Sumatriptan succinate, a selective 5-HT1B receptor agonist was subjected to forced degradation studies as per to ICH specified conditions. The drug exclusively showed its degradation under basic, photolytic and oxidative stress conditions, whereas it was found to be stable under acidic, thermal and neutral conditions. Eight (DP-1 to DP-8) degradation products were identified and characterized by UPLC-ESI/MS/MS experiments combined with accurate mass measurements. The effective chromatographic separation was achieved on Hibar- purospher STAR, C18 (250 X 4...
July 10, 2018: Journal of Mass Spectrometry: JMS
Sabyasachy Mistry, Paul G Wenthold
This paper describes a new method for detecting phenols, by reaction with Gibbs reagent to form indophenols, followed by mass spectrometric detection. Unlike the standard Gibbs reaction, which uses a colorometric approach, the use of mass spectrometry allows for simultaneous detection of differently substituted phenols. The procedure is demonstrated to work for a large variety of phenols without para-substitution. With para-substituted phenols, Gibbs products are still often observed, but the specific product depends on the substituent...
July 4, 2018: Journal of Mass Spectrometry: JMS
Mirko De Rosso, Silvia Colomban, Riccardo Flamini, Luciano Navarini
Chlorogenic acids are relevant coffee quality markers, taste and aroma precursors as well as important bioactive compounds. A number of mono-acyl, di-acyl and tri-acyl quinic acid isomers were found in green coffee beans, being mono-caffeoyl, mono-feruloyl, mono-p-coumaroyl and di-caffeoylquinic acid isomers considered as quantitatively major compounds. Roasting process increases the chemical complexity of coffee by inducing the formation of a number of lactones (quinides), shikimates and other chlorogenic acids derivatives...
July 4, 2018: Journal of Mass Spectrometry: JMS
Fabrizio Rossetti, Vakare Merkyte, Edoardo Longo, Branimir Pavlic, Michael Jourdes, Pierre-Louis Teissedre, Emanuele Boselli
The sensory properties, the phenolic composition and the volatile profile of Chardonnay wine made in-amphorae were compared with the wine obtained in large wooden barrels (2000 L) and small toasted barrels (225 L). Hierarchical Cluster Analysis and Principal Component Analysis built on the phenolics and volatiles variables allowed to group effectively the samples according to the winemaking material employed. In-amphorae wines showed more abundant catechin and caffeic acid, and less abundant caftaric acid and trans-coutaric acid...
July 4, 2018: Journal of Mass Spectrometry: JMS
Dapeng Chen, Wayne A Bryden, Catherine Fenselau
Ricin is a protein toxin of considerable interest in forensics. A novel strategy is reported here for rapid detection of ricin based on microwave-assisted hot acid digestion and MALDI-TOF mass spectrometry. Ricin samples are subjected to aspartate-selective hydrolysis, and biomarker peptide products are characterized by mass spectrometry. Spectra are obtained using post source decay and searched against a protein database. Several advantages are offered by chemical hydrolysis, relative to enzymatic hydrolysis, notably speed, robustness and the production of heavier biomarkers...
July 4, 2018: Journal of Mass Spectrometry: JMS
Mauro Paolini, Loris Tonidandel, Sergio Moser, Roberto Larcher
Aroma plays an important role in food quality and knowledge of volatile composition is essential to support technological choices during industrial transformation processes. In this study, an innovative GC-MS/MS method useful for fast analysis of the broad aroma profile of oenological products was developed. Fifty volatile compounds of oenological interest belonging to the main chemical classes (acetates, acids, alcohols, aldehydes, esters, ketones, phenols, terpenes and thiols) were identified and quantified in a single chromatographic run taking only 15 minutes...
July 4, 2018: Journal of Mass Spectrometry: JMS
Giuseppina M Fiorino, Ilario Losito, Elisabetta De Angelis, Antonio F Logrieco, Linda Monaci
Direct Analysis in Real Time-High Resolution Mass Spectrometry (DART-HRMS) was applied to the detection of lipid species in the lipid extracts of farmed salmon samples collected from a local retailer and analyzed right after the purchase and after storage for 4 and 6 days under refrigerated conditions. The recognition of type and composition of lipids detected in DART-HRMS spectra was performed by using the relevant accurate m/z data (accuracy better than 5 ppm) as input for a search on the LipidMaps database...
July 4, 2018: Journal of Mass Spectrometry: JMS
Daniele Cavanna, Dante Catellani, Chiara Dall'Asta, Michele Suman
Egg products freshness is a crucial issue for the production of safe and high quality commodities. Up to now this parameter is assessed with the quantification of few compounds but the possibility to evaluate more molecules simultaneously could help to provide robust results. In this study, 31 compounds responsible of freshness and not freshness of egg products were selected with a metabolomic approach. After an UHPLC-HRMS analysis, different chemometric models were created in order to select gradually the most significant features that were finally extracted and identified through high resolution mass spectrometry data...
June 27, 2018: Journal of Mass Spectrometry: JMS
Péter Judák, Peter Van Eenoo, Koen Deventer
No abstract text is available yet for this article.
June 27, 2018: Journal of Mass Spectrometry: JMS
Lucas Modesto-Costa, Sabrina T Martinez, Angelo C Pinto, Ricardo Vessecchi, Itamar Borges
Pyrrolizidine alkaloids are natural molecules playing important roles in different biochemical processes in nature and in humans. In this work, the electron ionization mass spectrum (EI-MS) of retronecine, an alkaloid molecule found in plants, is investigated computationally. Its mass spectrum can be characterized by three main fragment ions having the following m/z ratios: 111, 94 and 80. In order to rationalize the mass spectrum, minima and transition state geometries were computed using density functional theory (DFT)...
June 23, 2018: Journal of Mass Spectrometry: JMS
Xingshuo Chen, R Graham Cooks
Field desorption mass spectrometry under ambient conditions is used to study solution-phase organic reactions in micro-volumes. Reagent solution is transferred onto the microdendrites of the field emitter and reaction products are examined online by mass spectrometry. Three reactions, hydrazone formation by phenyl hydrazine and indoline-2,3-dione, the Katritzky reaction between a pyrylium salt and anisidine, and the Hantzsch synthesis of 1,4-dihydropyridine, were investigated and reaction acceleration was observed to different extents...
June 23, 2018: Journal of Mass Spectrometry: JMS
S F Resende, B S Oliveira, R Augusti
On-surface degradation of sildenafil (an adequate substrate as it contains assorted functional groups in its structure) promoted by the Fenton (Fe2+ / H2 O2 ) and Fenton-like (Mn+ / H2 O2 ; Mn+ = Fe3+ , Co2+ , Cu2+ , Mn2+ ) systems was investigated by using paper spray ionization mass spectrometry (PS-MS). The performance of each system was compared by measuring the ratio between the relative intensities of the ions of m/z 475 (protonated sildenafil) and m/z 235 (protonated lidocaine, used as a convenient internal standard and added to the paper just before the PS-MS analyzes)...
June 21, 2018: Journal of Mass Spectrometry: JMS
Simone Angeloni, Luciano Navarini, Gianni Sagratini, Elisabetta Torregiani, Sauro Vittori, Giovanni Caprioli
Lignans are polyphenolic compounds that are considered phytoestrogens for their plant origins and they possess different biological activities. Three different extraction methods, i.e., 'dilute and shoot', acidic hydrolysis and enzymatic digestion, have been compared for extracting lignans (secoisolariciresinol, SECO, matairesinol, MAT and lariciresinol LARI) from espresso coffee (EC) by using high performance liquid chromatography (HPLC) tandem mass spectrometry (MS/MS). The best recovery values (SECO: 97%, LARI: 98% and MAT: 93%) were obtained by using enzymatic hydrolysis with Clara-Diastase at 10% (w/v), keeping the sample at 37 °C for 3 hours...
June 20, 2018: Journal of Mass Spectrometry: JMS
Laura Pedrosa-Rodriguez, D A Outerelo, Francisco J Diaz-Otero
In this work we design, by means of a non-neutral plasma method, a linear trapping model for large ion clouds, which will become the core of an atomic clock. We first obtain the geometry and electromagnetic characteristics of the ion trap. We then perform a systematic analysis describing the main parameters of the ion cloud such as size, secular frequency and ion number per unit length in terms of temperature. The most appropriate operation point of the ion trap in terms of a set of these specific parameters is evaluated and a thorough discussion is performed about how minor perturbations introduced in these parameters affect, in a nonlinear response, the performance of the trapping system in terms of sensibility, heating and RF potential...
June 20, 2018: Journal of Mass Spectrometry: JMS
Robert J Strife, Yongdong Wang, Don Kuehl
Restricted Spectral Accuracy (RSA) is applied to Orbitrap data (240,000 resolution at m/z 400) to more clearly break out the scoring and ranking of allowable elemental compositions (EC) in a candidate list. The correct EC is usually top ranked and separated from other answers by 10-40% within the dimensionless 0-100% scale, providing a single, definitive EC. The A+2 position (where A denotes the monoisotopic line position) is especially advantageous in RSA. It has enough intensity and more complexity than (A+1) fine lines and is like a fingerprint...
June 19, 2018: Journal of Mass Spectrometry: JMS
Riccardo Flamini, Marta Menicatti, Mirko De Rosso, Massimo Gardiman, Christine Mayr, Pallecchi Marco, Giovanna Danza, Gianluca Bartolucci
Monoterpene-glycosides are important aroma precursors which, undergo hydrolysis, confer intense floral notes to the wines. Therefore, the knowledge of the nature of the sugar residues and the structure of these molecules is of great interest. In present study, liquid chromatography (LC) separation coupled with different mass spectrometry (MS) experiments for the characterization of these compounds were explored. The LC parameters were tuned to optimize the resolution between the analytes present in grape sample extracts...
June 15, 2018: Journal of Mass Spectrometry: JMS
Perini Matteo, Nardin Tiziana, Camin Federica, Malacarne Mario, Larcher Roberto
'Aceto Balsamico di Modena' (ABM) is a PGI (Protected Geographical Indication) salad dressing obtained from cooked and/or concentrated grape must, with the addition of wine vinegar and a maximum of 2% caramel (EU Reg. 583/2009). In this study we investigated whether the combination of 13 C/12 C of ethanol using Isotope Ratio Mass Spectrometry with 2 H-site-specific Natural Isotope Fractionation - Nuclear Magnetic Resonance, and minor sugars using Ion Chromatography with Pulse Amperometric and Charged Aerosol Detection, is able to improve detection of sugar addition to ABM must...
June 15, 2018: Journal of Mass Spectrometry: JMS
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