Optimized rapid and reliable identification of Tuber spp. by Matrix ‐Assisted Laser Desorption Ionization – Time of Flight Mass Spectrometry (MALDI‐TOF MS)
AbstractIntentional substitution of food ingredients and misleading or false declarations of food products can lead to large economic damage in the food sector. An example is the truffle, an edible mushroom, with different species having a similar morphology. This makes it difficult to distinguish, for example, the high ‐quality black Périgord truffle from Europe and the lower quality black truffle from China. To detect and prevent potential food fraud and to be able to carry out quality assurance measures, the demand for suitable, fast and cost‐effective examination methods for individual foodstuffs is increa s...
Source: Journal of Mass Spectrometry - September 18, 2020 Category: Chemistry Authors: Mirjam Klein, Romina Kielhauser, Thorsten Dilger Tags: RESEARCH ARTICLE Source Type: research

Rapid Screening and Quantitation of PAHs in Water and Complex Sample Matrices by Solid ‐Phase Microextraction Coupled to Capillary Atmospheric Pressure Photoionization‐Mass Spectrometry
AbstractA capillary atmospheric pressure photoionization (cAPPI) source was used to analyze polycyclic aromatic hydrocarbons (PAHs) in complex matrices like grilled meat extract and urban dust reference material, as well as screening for PAHs in aqueous samples such as tap and lake water. A high ‐throughput workflow was developed that allowed rapid screening of unknown samples by direct solid‐phase microextraction (SPME) coupled with cAPPI‐MS, with confirmatory gas chromatography performed only for samples containing trace amounts of PAHs. Extraction times were as low as 15 seconds, w ith a total analysis time of 2 m...
Source: Journal of Mass Spectrometry - September 17, 2020 Category: Chemistry Authors: Mario F. Mirabelli, Renato Zenobi Tags: SPECIAL ISSUE ‐ RESEARCH ARTICLE Source Type: research

The 6th MS Food Day Conference: Mass spectrometry of food By Gianluca Giorgi
(Source: Journal of Mass Spectrometry)
Source: Journal of Mass Spectrometry - September 15, 2020 Category: Chemistry Authors: Gianluca Giorgi Tags: COVER STORY Source Type: research

Cover Picture
(Source: Journal of Mass Spectrometry)
Source: Journal of Mass Spectrometry - September 15, 2020 Category: Chemistry Tags: COVER PICTURE Source Type: research

Synergistic optimization of Liquid Chromatography and Mass Spectrometry parameters on Orbitrap Tribrid mass spectrometer for high efficient data ‐dependent proteomics
In this study, we first systematically compared the perf ormance of two popular data‐dependent acquisition approaches, with Orbitrap as the first‐stage (MS1) mass analyzer and the same Orbitrap (high‐high approach) or ion trap (high‐low approach) as the second‐stage (MS2) mass analyzer, on the Orbitrap Fusion mass spectrometer. High‐high appro ach outperformed high‐low approach in terms of better saturation of the scan cycle and higher MS2 identification rate. However, regardless of the acquisition method, there are still more than 60% of peptide features untargeted for MS2 scan. We then systematically optimi...
Source: Journal of Mass Spectrometry - September 13, 2020 Category: Chemistry Authors: Peiwu Huang, Chao Liu, Weina Gao, Bizhu Chu, Zongwei Cai, Ruijun Tian Tags: SPECIAL ISSUE ‐ RESEARCH ARTICLE Source Type: research

Structural elucidation of amino amide ‐type local anesthetic drugs and their main metabolites in urine by LC‐MS after derivatization and its application for differentiation between positional isomers of prilocaine
AbstractThe demand for clinical toxicology analytical methods for identifying drugs of abuse and medicinal drugs is steadily increasing. Structural elucidation of amino amide ‐type local anesthetic drugs and their main metabolites by GC‐EI‐MS and LC‐ESI‐MS/MS is of great analytical challenge. These compounds exhibit only/mostly fragments/product ions representing the amine‐containing residue, while the aromatic amide moiety remains unidentified. This task bec omes even more complicated when discrimination between positional isomers of such compounds is required. Here, we report the development of a derivatizati...
Source: Journal of Mass Spectrometry - September 9, 2020 Category: Chemistry Authors: Avi Weissberg, Eyal Drug, Hagit Prihed, Moran Madmon, Tamar Shamai Yamin Tags: RESEARCH ARTICLE Source Type: research

From untargeted metabolomics to the multiple reaction monitoring ‐based quantification of polyphenols in chocolates from different geographical areas
AbstractPlants, including cocoa bean, are the main source of metabolites with multiple biological functions. Polyphenol extracts are widely used as a nutraceutical supplement for their well ‐known health‐promoting role. In this paper, a preliminary untargeted metabolic screening was carried out by matrix‐assisted laser desorption/ionization (MALDI)‐time of flight (TOF)/TOF on a pool of chocolate samples made by cocoa beans of different geographical areas. Then, a targeted appro ach was developed for polyphenol quantification by an optimized Liquid chromatography (LC)–tandem mass spectrometry (MS/MS) method mu...
Source: Journal of Mass Spectrometry - September 7, 2020 Category: Chemistry Authors: Gabriella Pinto, Michela Aurilia, Anna Illiano, Carolina Fontanarosa, Giovanni Sannia, Marco Trifuoggi, Vincenzo Lettera, Raffaele Sperandeo, Piero Pucci, Angela Amoresano Tags: SPECIAL ISSUE ‐ RESEARCH ARTICLE Source Type: research

Studies on the cross ‐interaction between hIAPP and Aβ25–35 and the aggregation process in binary mixture by electrospray ionization‐ion mobility‐mass spectrometry
AbstractA wealth of epidemiological evidence indicates a strong link between type 2 diabetes (T2D) and Alzheimer's disease (AD). The fiber deposition with cross ‐β‐sheet structure formed by self‐aggregation and misfolding of amyloidogenic peptides is a common hallmark of both diseases. For the patients with T2D, the fibrils are mainly found in the islets of Langerhans that results from the accumulation of human islet amyloid polypeptide (hIAPP). The major component of aggregates located in the brain of AD patients is amyloid‐β (Aβ). Many biophysical and physiological properties are shared by hIAPP an...
Source: Journal of Mass Spectrometry - September 6, 2020 Category: Chemistry Authors: Bo Pang, Xiaoyu Zhuang, Xinyu Bian, Shu Liu, Zhiqiang Liu, Fengrui Song Tags: RESEARCH ARTICLE Source Type: research

Elucidations on the structures of some putative flavonoids identified in postharvest withered grapes (Vitis vinifera L.) by quadrupole time ‐of‐flight mass spectrometry
AbstractGrape dehydration is an oenological process used for production of high ‐quality reinforced and sweet wines. High‐resolution mass spectrometry (ultrahigh‐performance liquid chromatography/quadrupole time‐of‐flight [UHPLC/QTOF]) was used to deepen the characterization of some flavonoids previously proposed in Corvina and Raboso Piave withered grapes. By perform ing atargeted data analysis workflow and orthogonal identification approaches (tandem mass spectrometry [MS/MS]), in silico fragmentation, and calculation of putative retention time), elucidation on the structures of six compounds previously propose...
Source: Journal of Mass Spectrometry - September 3, 2020 Category: Chemistry Authors: Mirko De Rosso, Annarita Panighel, Antonio Dalla Vedova, Riccardo Flamini Tags: SPECIAL ISSUE ‐ RESEARCH ARTICLE Source Type: research

Flavone as a novel matrix for the matrix ‐assisted laser desorption/ionisation analysis of lanthanide and transition metal salts
We present here a simple method for negative ion matrix ‐assisted laser desorption/ionisation mass spectrometry using the non‐acidic flavonoid flavone as a novel matrix. This results in reliable information on the oxidation state of the metal as spectra are dominated by anion adduct ions with very little (typically no) redox processes occurring. (Source: Journal of Mass Spectrometry)
Source: Journal of Mass Spectrometry - September 2, 2020 Category: Chemistry Authors: Alexander D. Warren, Paul J. Gates Tags: RESEARCH ARTICLE Source Type: research

Analysis of hair and plasma samples for Methotrexate (MTX) and metabolite using high ‐performance liquid chromatography triple quadrupole mass spectrometry (LC‐MS/MS) detection
AbstractMethotrexate (MTX), a folate antagonist, is the anchor drug used to treat several diseases. Therapeutic effects are attributed to intracellular levels of various methotrexate conjugates, that are present in the cell as polyglutamates (MTX ‐Glu). The present study was conducted to develop a new liquid chromatography‐electrospray ionization‐tandem mass spectrometry (LC‐ESI‐MS/MS)‐based assay to separately quantitate the MTX‐Glu in hair cells, red blood cells and serum using internal standards. Sample preparation consisted of extraction with an organic solution followed by solid‐phase extraction. The p...
Source: Journal of Mass Spectrometry - September 1, 2020 Category: Chemistry Authors: Duck Hyun Kim, Yeong Suk Yoo, Hee Jin Yoo, Yoon Ji Choi, Soon Ae Kim, Dong ‐Hyuk Sheen, Sang Kwang Lee, Mi Kyoung Lim, Kun Cho Tags: SPECIAL ISSUE ‐ RESEARCH ARTICLE Source Type: research

Synergistic optimization of LC and MS parameters on Orbitrap Tribrid mass spectrometer for high ‐efficient data dependent proteomics
In this study, we first systematically compared the perf ormance of two popular data dependent acquisition approaches, with orbitrap as the first‐stage (MS1) mass analyzer and the same orbitrap (high‐high approach) or ion trap (high‐low approach) as the second‐stage (MS2) mass analyzer, on the Orbitrap Fusion mass spectrometer. High‐high approac h outperformed high‐low approach in terms of better saturation of the scan cycle and higher MS2 identification rate. However, regardless of the acquisition method, there are still more than 60% of peptide features untargeted for MS2 scan. We then systematically optimize...
Source: Journal of Mass Spectrometry - August 31, 2020 Category: Chemistry Authors: Peiwu Huang, Chao Liu, Weina Gao, Bizhu Chu, Zongwei Cai, Ruijun Tian Tags: SPECIAL ISSUE ‐ RESEARCH ARTICLE Source Type: research

Analysis of aristolochic acids in Houttuynia cordata by liquid chromatography ‐tandem mass spectrometry
In this study, an LC −MS/MS method was used to analyzeH. cordata samples for the natural existence of aristolochic acid I (AA ‐I) and aristolochic acid II (AA‐II), which are the most carcinogenic and nephrotoxic compounds in the AA family. After evaluating the method performance by fortifying blank samples with three concentrations of AAs, the validated method was applied to identify AA‐I and AA‐II in both fresh an d sun‐driedH. cordata samples (n = 20) collected from different cities in China. The LC −MS/MS method achieved method detection limits (MDLs) as low as 2 ng/g of AAs inH. cordata. Analysis ...
Source: Journal of Mass Spectrometry - August 31, 2020 Category: Chemistry Authors: Chi ‐Kong Chan, Guanrui Pan, Wan Chan Tags: SPECIAL ISSUE ‐ RESEARCH ARTICLE Source Type: research

From untargeted metabolomics to the MRM based quantification of polyphenols in chocolates from different geographical areas
AbstractPlants, including cocoa bean, are the main source of metabolites from multiple biological functions. Polyphenol extracts are widely used as a nutraceutical supplement for their well ‐known health‐promoting role. In this paper, a preliminary untargeted metabolic screening was carried out by MALDI‐TOF/TOF on a pool of chocolate samples made by cocoa beans of different geographical areas. Then a targeted approach was developed for polyphenol quantification by an optimized LC ‐MS/MS method MRM ion mode. Detection Limit of polyphenol standard ranged between 1‐25 pg/μL with variation coefficient lower than 1...
Source: Journal of Mass Spectrometry - August 29, 2020 Category: Chemistry Authors: Gabriella Pinto, Michela Aurilia, Anna Illiano, Carolina Fontanarosa, Giovanni Sannia, Marco Trifuoggi, Vincenzo Lettera, Raffaele Sperandeo, Piero Pucci, Angela Amoresano Tags: SPECIAL ISSUE ‐ RESEARCH ARTICLE Source Type: research

Fully automated identification and quantification of five polar pesticides in groundwater by isotope dilution ‐online solid phase extraction coupled with high‐performance liquid chromatography‐quadrupole Orbitrap high‐ resolution mass spectrometry
AbstractA fully automated method for identification and quantification of five polar pesticides in groundwater by isotope dilution ‐online solid‐phase extraction (SPE) coupled with high‐performance liquid chromatography‐quadrupole Orbitrap high‐resolution mass spectrometry (HPLC‐Q‐Orbitrap‐HRMS) was developed. After one step of filtration, an aliquot of a 7.5 mL water sample was automatedly preconcentrated and p urified on a turbulent Cyclone SPE column. The analytes were eluted in backflush mode, then separated on an analytical column and acquired by Full MS/dd MS2 scan in negative and positive ions mode. ...
Source: Journal of Mass Spectrometry - August 26, 2020 Category: Chemistry Authors: Xiang ‐ting Tu, Han‐xiao Zhou, Shu‐ting Wang, Feng Guo, Zhu Rao, Nan Zhan, Shuai Zhu, Jing Jia, Hong‐bo Yang, Chen Lingyu Tags: SPECIAL ISSUE ‐ RESEARCH ARTICLE Source Type: research

Response to “Molecular ion: a more contemporary definition”
AbstractDear Editor,In“Molecular ion: a more contemporary definition”1, Eberlin and Canevari propose revisions to the current IUPAC recommended terms relating to mass spectrometry2. The proposed revision with respect to the creation of a term for “Permanently charged ions” is welcomed, as adequate description of this ion type is not well‐served by the current terms. However, the proposed change to the definition of “Molecular ion” to include ions other than those formed by addition or removal of an electron risks ambiguity and conf usion where clarity presently exists. (Source: Journal...
Source: Journal of Mass Spectrometry - August 26, 2020 Category: Chemistry Authors: Stephen W. Holman, Tony Bristow Tags: JMS LETTERS Source Type: research

A Comparison of Electron Ionization Mass Spectra Obtained at 70 eV, Low Electron Energies and with Cold EI and Their NIST Library Identification Probabilities
AbstractElectron ionization (EI) mass spectra of 46 compounds from several different compound classes were measured. Their molecular ions abundances were compared as obtained with 70 eV EI, with low eV EI (such as 14 eV) and with EI mass spectra of vibrationally cold molecules in supersonic molecular beams (Cold EI). We further compared these mass spectra in their NIST library identification probabilities. We found that: Low eV EI is not a soft ionization method and it has little or no influence on the molecular ion relative abundances for large molecules and those with weak or no molecular ions. Low eV EI for compounds w...
Source: Journal of Mass Spectrometry - August 19, 2020 Category: Chemistry Authors: Ksenia J. Margolin Eren, Oneg Elkabets, Aviv Amirav Tags: RESEARCH ARTICLE Source Type: research

Affinity Selection ‐Mass Spectrometry for the Discovery of Pharmacologically Active Compounds from Combinatorial Libraries and Natural Products
AbstractInvented to address the high ‐throughput screening (HTS) demands of combinatorial chemistry, affinity selection‐mass spectrometry (AS‐MS) utilizes binding interactions between ligands and receptors to isolate pharmacologically active compounds from mixtures of small molecules and then relies on the selectivity, sensitivit y and speed of mass spectrometry to identify them. No radiolabels, fluorophores or chromophores are required. Although many variations of AS‐MS have been devised, three approaches have emerged as the most flexible, productive and popular, and they differ primarily in how ligand‐receptor ...
Source: Journal of Mass Spectrometry - August 18, 2020 Category: Chemistry Authors: Ruth N. Muchiri, Richard B. Breemen Tags: SPECIAL FEATURE: TUTORIAL Source Type: research

A high throughput approach for determination of dermorphin in human urine using liquid chromatography –mass spectrometry for doping control purposes
AbstractDermorphin is a peptide with analgesic actions similar to morphine, but with greater effect and less potential to cause tolerance. The use of dermorphin has been documented in race horses, and its use in humans has already been reported. Considering the potential advantages from the use of dermorphin over morphine, a method to monitor it, and its main metabolite dermorphin (1 ‐4) in humans becomes necessary for doping control. Here, we present two orthogonal methods for this purpose: a high‐throughput liquid chromatography coupled to high‐resolution mass spectrometry (HRMS) as an initial testing procedure and...
Source: Journal of Mass Spectrometry - August 17, 2020 Category: Chemistry Authors: Juliana de L. Castro, Maria Elvira P. Martucci, Henrique M.G. Pereira, Val éria P. Sousa Tags: RESEARCH ARTICLE Source Type: research

Identification and characterization of impurities in an insecticide, bifenthrin technical
AbstractThe HPLC ‐DAD and GC/MS methods were successfully used for the identification and characterization of the impurities in an agrochemical insecticide, bifenthrin technical. Three impurities ranging from 0.175%–0.541% were detected by the HPLC‐DAD method. The LC/MS technique with ESI or APCI source failed to detect the impurities detected by HPLC‐DAD, due to lack of ionization in ESI or APCI. The three impurities were enriched by prep‐HPLC, and then their structures were elucidated based on the GC/EIMS and CIMS data. The EI mass spectra of bifenthrin and its impurities displayed molecular ion an d provid...
Source: Journal of Mass Spectrometry - August 16, 2020 Category: Chemistry Authors: Jyoti Kannoujia, Pavan Kumar Bangalore, Srinivas Kantevari, Prabhakar Sripadi Tags: RESEARCH ARTICLE Source Type: research

Obtaining Molecular Imagings of Pesticide Residues on Strawberry Surfaces with Probe Sampling Followed by Ambient Ionization Mass Spectrometric Analysis
AbstractThermal desorption ‐electrospray ionization tandem mass spectrometry (TD‐ESI/MS/MS) was used to rapidly characterize the residual pesticides collected on the surface of a strawberry with a metallic probe. Twelve pesticides, including 9 fungicides and 3 miticides, were detected; the results were validated by compar ison with results that used solvent extraction followed by gas chromatography/mass spectrometry (GC/MS) and liquid chromatography/tandem mass spectrometry (LC/MS/MS) analyses. The distribution of pesticide residues on a strawberry's surface was explored by collecting multiple samples using probes fr o...
Source: Journal of Mass Spectrometry - August 13, 2020 Category: Chemistry Authors: Jing ‐Yueh Jeng, Zong‐Han Jiang, Yi‐Tzu Cho, Hung Su, Chi‐Wei Lee, Jentaie Shiea Tags: SPECIAL ISSUE ‐ RESEARCH ARTICLE Source Type: research

Mass Filter with Phase Modulation of Radio Frequency Voltage
AbstractIn this work, the parametric quadrupole resonance caused by the phase modulation of waveform potential is studied. Based on analytical and numerical description of the ion motion in the quadrupole mass filter with the phase modulation, a stability island is found with good ion optical properties such as high ion transmission efficiency (16%), high mass resolution (peak width measured at 10% of peak height, R0.1 = 6000), the required separation time (100 ‐150 RF cycles) and good peak shape of trapezoid form. Furthermore, the analysis of the frequency spectrum of the applied potential and the quadrupole mass filter...
Source: Journal of Mass Spectrometry - August 13, 2020 Category: Chemistry Authors: Fangling Wu, Baichun Wang, Yinghua Yan, Nikolai V. Konenkov, Chuan ‐Fan Ding Tags: RESEARCH ARTICLE Source Type: research

The 6th MS Food Day Conference: Mass spectrometry of food
Journal of Mass Spectrometry, EarlyView. (Source: Journal of Mass Spectrometry)
Source: Journal of Mass Spectrometry - August 12, 2020 Category: Chemistry Tags: SPECIAL ISSUE ‐ EDITORIAL Source Type: research

Solvent ‐resistant microfluidic paper‐based analytical device/spray mass spectrometry for quantitative analysis of C18‐ceramide biomarker
AbstractWe developed a highly efficient and low ‐cost organic solvents‐resistant microfluidic paper‐based analytical device (μPAD) coupled with paper spray mass spectrometry (PS‐MS) for quantitative determination of C18‐ceramide as a prognostic biomarker for several diseases. Several models of μPAD patterns have been examined to select the most resistant and efficient microchannel barriers, which can provide continuous spray at ionization zone and prevent “coffee ring” effect. Moreover, the developed μPAD has enabled the analysis of low concentration of C18‐ceramide because of the maximum s...
Source: Journal of Mass Spectrometry - August 12, 2020 Category: Chemistry Authors: Shavkatjon Azizov, Mirkomil Sharipov, Jae ‐Min Lim, Salah M. Tawfik, Nuritdin Kattaev, Yong‐Ill Lee Tags: SPECIAL ISSUE ‐ RESEARCH ARTICLE Source Type: research

Validation of a rapid ultra ‐high‐performance liquid chromatography–tandem mass spectrometry method for quantification of chlorogenic acids in roasted coffee
AbstractChlorogenic acids (CGAs) are a large class of esters formed between quinic acid and hydroxycinnamic acids. They are present in coffee as a complex mixture of positional and geometric isomers, where caffeoylquinic acids (CQAs) are the most abundant, followed by dicaffeoylquinic acids (diCQAs), feruloylquinic acids (FQAs), and p ‐coumaroylquinic acids (p‐CoQAs). The aim of this work is to develop a new reliable and fast liquid chromatography–tandem mass spectrometry (LC–MS/MS) method for simultaneous identification and quantification of total amount of 11 CGAs in roasted coffee. Regarding sample prepa...
Source: Journal of Mass Spectrometry - August 10, 2020 Category: Chemistry Authors: Silvia Colomban, Elena Guercia, Luciano Navarini Tags: SPECIAL ISSUE ‐ RESEARCH ARTICLE Source Type: research

Studies on the cross ‐interaction between hIAPP and Aβ25‐35 and the aggregation process in binary mixture by electrospray ionization‐ion mobility‐mass spectrometry
AbstractA wealth of epidemiological evidence indicates a strong link between type 2 diabetes (T2D) and Alzheimer's disease (AD). The fiber deposition with cross ‐β‐sheet structure formed by self‐aggregation and misfolding of amyloidogenic peptides is a common hallmark of both diseases. For the patients with T2D, the fibrils are mainly found in the islets of Langerhans that results from the accumulation of human islet amyloid polypeptide (hIAPP). The major component of aggregates located in the brain of AD patients is amyloid‐β (Aβ). Many biophysical and physiological properties are shared by hIAPP an...
Source: Journal of Mass Spectrometry - August 10, 2020 Category: Chemistry Authors: Bo Pang, Xiaoyu Zhuang, Xinyu Bian, Shu Liu, Zhiqiang Liu, Fengrui Song Tags: RESEARCH ARTICLE Source Type: research

Signal enhancement in desorption nanoelectrospray ionization by custom ‐made inlet with pressure regulation
In this study, the effect of pressure drop between the atmospheric and evacuated region of a mass spectrometer on the ion signal intensity was investigated for desorption nanoelectrospray. A modification of the commercial inlet was designed. An auxiliary pump was directly connected to an inner compartment of the modified mass spectrometer inlet trough a needle valve that enabled the regulation of the reduced pressure. Adjustment of the pressure drop significantly increased signal intensity (more than one order of magnitude in some cases). To a lesser extent, the temperature of a heated capillary (an integral part of the in...
Source: Journal of Mass Spectrometry - August 8, 2020 Category: Chemistry Authors: Marianna Nytka, Lucie Borovcov á, Petr Fryčák, Petr Barták, Karel Lemr Tags: RESEARCH ARTICLE Source Type: research

16 ‐O‐Methylated diterpenes in green Coffea arabica: ultra‐high‐performance liquid chromatography‐tandem mass spectrometry method optimization and validation
AbstractCoffee diterpenes are the main constituents of the coffee oil unsaponifiable fraction. The three most important diterpenes are cafestol, kahweol, and 16 ‐O‐methylcafestol (16‐OMC), and they are produced, except for cafestol, only by plants of theCoffea genus. Recently, in addition to these three major diterpenes, another 16 ‐O‐methylated diterpene (16‐O‐methylkahweol: 16‐OMK) has been identified and quantified, for the first time, in Robusta coffee. For many years, 16‐OMC has been considered present exclusively in Robusta, and so it has been reputed an excellent authenticity marker for the presenc...
Source: Journal of Mass Spectrometry - August 6, 2020 Category: Chemistry Authors: Elena Guercia, Silvia Colomban, Luciano Navarini Tags: SPECIAL ISSUE ‐ RESEARCH ARTICLE Source Type: research

Energy ‐resolved HCD fragmentation of daunorubicin‐peptide conjugates
Journal of Mass Spectrometry, Accepted Article. (Source: Journal of Mass Spectrometry)
Source: Journal of Mass Spectrometry - August 5, 2020 Category: Chemistry Authors: Mohammed Al ‐Majidi, Dániel Szabó, Levente Dókus, Arnold Steckel, Gábor Mező, Gitta Schlosser Tags: JMS LETTERS Source Type: research

Assessment of variation of inline cartridge extraction mass spectra
In this study, we demonstrate a simple way to compare mass spectra obtained by different experimental protocols, assess its quality, and check for the presence of outliers and batch effect in the dataset. We compare the mass spectra of both fresh and frozen‐thawed astrocytic brain tumor samples obtained with the inline cartridge extraction prior to electrospray ionization. Our results reveal the importance of both positive and negative ion mode mass spectrometry for getting reliable information about sample diversity. We show that positive mode highlights the difference between protocols of mass sp ectra measurement, suc...
Source: Journal of Mass Spectrometry - August 5, 2020 Category: Chemistry Authors: E.S. Zhvansky, V.A. Eliferov, A.A. Sorokin, V.A. Shurkhay, S.I. Pekov, D.S. Bormotov, D.G. Ivanov, D.S. Zavorotnyuk, K.V. Bocharov, I.G. Khaliullin, M.S. Belenikin, A.A. Potapov, E.N. Nikolaev, I.A. Popov Tags: SPECIAL ISSUE ‐ RESEARCH ARTICLE Source Type: research

Elucidations on the Structures of Some Putative Flavonoids identified in Post ‐Harvest Withered Grapes (V. vinifera L.) by Quadrupole/Time‐Of‐Flight Mass Spectrometry
AbstractGrape dehydration is an oenological process used for production of high ‐quality reinforced and sweet wines. High‐resolution mass spectrometry (UHPLC/QTOF) was used to deepen the characterization of some flavonoids previously proposed in Corvina and Raboso Piave withered grapes. By performing atargeted data analysis workflow and orthogonal identification approaches (MS/MS,in ‐silico fragmentation, calculation of putative retention time) elucidation on the structures of six compounds previously proposed, was achieved (taxifolin ‐pentoside, two tetrahydroxyflavanone‐hexoside derivatives, a tetrahydroxy‐di...
Source: Journal of Mass Spectrometry - August 4, 2020 Category: Chemistry Authors: Mirko De Rosso, Annarita Panighel, Antonio Dalla Vedova, Riccardo Flamini Tags: SPECIAL ISSUE ‐ RESEARCH ARTICLE Source Type: research

Ab initio calculation of the proton transfer reaction rate coefficients to volatile organic compounds related to cork taint in wine
AbstractWe compute the proton transfer rates to a range of volatile organic compounds (VOCs) related to cork taint in wine. These rates are useful to support quantification in proton ‐transfer‐reaction mass spectrometry (PTR‐MS) and in selected‐ion flow‐tube mass spectrometry (SIFT‐MS). We apply the average dipole orientation theory and the parameterized trajectory method to evaluate the rate coefficients for proton transfer occurring in ion–molecule collision, fro m both H3O+ and NH to the VOCs. The main input ingredients for these methods are the electric dipole moment and polarizability of the VOC mol...
Source: Journal of Mass Spectrometry - August 3, 2020 Category: Chemistry Authors: Manjeet Bhatia, Franco Biasioli, Luca Cappellin, Paolo Piseri, Nicola Manini Tags: SPECIAL ISSUE ‐ RESEARCH ARTICLE Source Type: research

Exploring the chemical profile of designer drugs by ESI(+) and PSI(+) mass spectrometry —An approach on the fragmentation mechanisms and chemometric analysis
AbstractThe consumption of design drugs, frequently known as new psychoactive substances (NPS), has increased considerably worldwide, becoming a severe issue for the responsible governmental agencies. These illicit substances can be defined as synthetic compounds produced in clandestine laboratories in order to act as analogs of schedule drugs mimetizing its chemical structure and improving its pharmacological effects while hampering the control and making regulation more complicated. In this way, the development of new methodologies for chemical analysis of NPS drugs is indispensable to determine a novel class of drugs ar...
Source: Journal of Mass Spectrometry - July 30, 2020 Category: Chemistry Authors: Nayara A. Santos, Clebson J. Macrino, Jo ão Francisco Allochio Filho, Fernanda F. Gonçalves, Camila M. Almeida, Fabiana Agostini, Tainara Guizolfi, Sidnei Moura, Valdemar Lacerda, Paulo R. Filgueiras, Rafael S. Ortiz, Wanderson Romão Tags: RESEARCH ARTICLE Source Type: research

In situ detection and imaging of lysophospholipids in zebrafish using matrix ‐assisted laser desorption/ionization fourier transform ion cyclotron resonance mass spectrometry
AbstractIn this paper, a matrix ‐assisted laser desorption/ionization fourier transform ion cyclotron resonance mass spectrometry (MALDI‐FTICR‐MS) imaging method was developed to rapid andin situ detect the spatial distribution of lysophospholipids (LPLs) in zebrafish. The combination of MALDI with ultrahigh ‐resolution FTICR‐MS achieves the MS imaging of LPLs with a mass resolution up to 50,000, which allows accurate identification and clear spatial visualization of LPLs in complex biological tissues. A series of lysophosphatidylcholines (LPCs) were detected using positive ion detection mode, and t heir concentr...
Source: Journal of Mass Spectrometry - July 30, 2020 Category: Chemistry Authors: Kaili He, Chao Chen, Jiewei Deng, Ya ‐Jun Hou, Zhangmin Xiang, Yunyun Yang Tags: SPECIAL ISSUE ‐ APPLICATION NOTE Source Type: research

Structural elucidation of V ‐type nerve agents by liquid chromatography/electrospray ionization mass spectrometry
We present a simple approach for their structural elucidation based on two complementary experiments: ESI‐MS/MS of the original compound, which provides information about the amine moiety, and ESI‐MS/MS of the phosphonic acid hydrolysis products generated byN‐iodosuccinimide, which provides ions' characteristic of the phosphonate structure. This approach enables the structural elucidation of the original V‐agents with a higher degree of certainty. (Source: Journal of Mass Spectrometry)
Source: Journal of Mass Spectrometry - July 28, 2020 Category: Chemistry Authors: Tamar Shamai Yamin, Hagit Prihed, Moran Madmon, Merav Blanca, Avi Weissberg Tags: APPLICATION NOTE Source Type: research

Using electrospray ionization ‐tandem mass spectrometry to explore formation and gas‐phase chemistry of silver nanoclusters generated from the reaction of silver salts with NaBH4 in the presence of bis(diphenylarsino)methane
AbstractElectrospray ionization ‐mass spectrometry (ESI‐MS) of mixtures of AgBF4 or AgNO3 with the capping ligand bis(diphenylarsino)methane ((Ph2As)2CH2 = dpam) in a solution of acetonitrile revealed the formation of the following cations: [Ag(CH3CN)(dpam)]+, [Ag(dpam)2]+, [Ag2(Cl)(dpam)2]+, and [Ag3(Cl)2(dpam)3]+. Addition of NaBH4 to these solutions results in the formation of the cluster cations [Ag2(BH4)(dpam)2]+, [Ag2(BH4)(dpam)3]+, [Ag3(H)(BH4)(dpam)3]+, [Ag3(BH4)2(dpam)3]+, [Ag3(H)(Cl)(dpam)3]+, and [Ag3(I)(BH4)(dpam)3]+, as established by ESI ‐MS. Use of NaBD4 confirmed that borohydride is the source of the ...
Source: Journal of Mass Spectrometry - July 28, 2020 Category: Chemistry Authors: Howard Z. Ma, Alasdair I. McKay, Allan J. Canty, Richard A. J. O ’Hair Tags: SPECIAL ISSUE ‐ RESEARCH ARTICLE Source Type: research

Gas ‐phase hydration of the lysozyme ion produced by infrared‐laser ablation of a droplet beam studied by photodissociation and fluorescence spectroscopy
This study provides a novel method to observe the hydration structures of large biomol ecules at the molecular level. (Source: Journal of Mass Spectrometry)
Source: Journal of Mass Spectrometry - July 28, 2020 Category: Chemistry Authors: Hiroya Asami, Norishi Kawauchi, Jun ‐ya Kohno Tags: SPECIAL ISSUE ‐ RESEARCH ARTICLE Source Type: research

Validation of a rapid uhplc ‐ms/ms method for quantification of chlorogenic acids in roasted coffee
AbstractChlorogenic acids (CGAs) are a large class of esters formed between quinic acid and hydroxycinnamic acids. They are present in coffee as a complex mixture of positional and geometric isomers, where caffeoylquinic acids (CQA) are the most abundant, followed by dicaffeoylquinic acids (diCQA), feruloylquinic acids (FQA) and p ‐coumaroylquinic acids (p‐CoQA). The aim of this work is to develop a new reliable and fast LC‐MS/MS method for simultaneous identification and quantification of total amount of eleven chlorogenic acids in roasted coffee. Regarding sample preparation step, aqueous methanol and 100% aqueous ...
Source: Journal of Mass Spectrometry - July 28, 2020 Category: Chemistry Authors: Colomban Silvia, Elena Guercia, Luciano Navarini Tags: SPECIAL ISSUE ‐ RESEARCH ARTICLE Source Type: research

Proteomic characterization of kefir milk by two ‐dimensional electrophoresis followed by mass spectrometry
AbstractKefir is a type of fermented milk obtained thanks to the introduction of “kefir grains” in mammalian milk. Kefir grains consist of lactic and acetic acid bacteria and yeasts in alternative proportions that are held together by a matrix of complex sugars known as “kefiran”. Thanks to the fermentative process the kefir milk is rich in nutraceutical substances such as amino acids, vitamins, and mineral salts. The most valuable compounds of kefir fermentation are mainly lactic acid, exopolysaccharides, and bioactive peptides, the resulting products of proteolytic release from milk proteins (case...
Source: Journal of Mass Spectrometry - July 28, 2020 Category: Chemistry Authors: Giuseppe Santini, Francesca Bonazza, Stefania Pucciarelli, Paolo Polidori, Massimo Ricciutelli, Yulia Klimanova, Stefania Silvi, Valeria Polzonetti, Silvia Vincenzetti Tags: SPECIAL ISSUE ‐ RESEARCH ARTICLE Source Type: research

16 ‐O‐METHYLATED DITERPENES IN GREEN Coffea arabica: UHPLC‐MS/MS METHOD OPTIMIZATION AND VALIDATION
AbstractCoffee diterpenes are the main constituents of the coffee oil unsaponifiable fraction. The three most important diterpenes are cafestol, kahweol and 16 ‐O‐methylcafestol (16‐OMC) and they are produced, except for cafestol, only by plants of theCoffea genus. Recently, in addition to these three major diterpenes, another 16 ‐O‐methylated diterpene (16‐O‐methylkahweol: 16‐OMK) has been identified and quantified, for the first time, in Robusta coffee. For many years, 16‐OMC has been considered present exclusively in Robusta, and so it has been reputed an excellent authenticity marker for the presence ...
Source: Journal of Mass Spectrometry - July 28, 2020 Category: Chemistry Authors: Elena Guercia, Silvia Colomban, Luciano Navarini Tags: SPECIAL ISSUE ‐ RESEARCH ARTICLE Source Type: research

Mechanistic Examination of C α–Cβ Tyrosyl Bond Cleavage: Spectroscopic Investigation of the Generation of α‐Glycyl Radical Cations from Tyrosyl (glycyl/alanyl)tryptophan
In this study dissociative one ‐electron transfer dissociation of [CuII (dien)Y(G/A)W]•2+ [dien = diethylenetriamine; Y(G/A)W= tyrosyl (glycyl/alanyl)tryptophan] was used to generate the tripeptide radical cations [Y(G/A)W]•+; subsequent loss of the Tyr side chain formed [Gα•(G/A)W]+. The π‐centered species [YGWπ•]+ generated the α‐centered species [Gα•GW]+ through Cα–Cβ bond cleavage, as revealed using infrared multiple photon dissociation (IRMPD) measurements and density functional theory (DFT) calculations. Comparisons of experimental and theoretica...
Source: Journal of Mass Spectrometry - July 28, 2020 Category: Chemistry Authors: Yinan Li, Mengzhu Li, Daniel M. Spencer, Jonathan Martens, Giel Berden, Jos Oomens, Chi ‐Kit Siu, Ivan K. Chu Tags: SPECIAL ISSUE ‐ RESEARCH ARTICLE Source Type: research

Mass Spectrometry Imaging of Latent Fingerprints Using Titanium Oxide Development Powder as an Existing Matrix
AbstractRecent research has focused on increasing the evidentiary value of latent fingerprints through chemical analysis. While researchers have optimized the use of organic and metal matrices for matrix ‐assisted laser desorption/ionization ‐ mass spectrometry imaging (MALDI‐MSI) of latent fingerprints, the use of development powders as matrices has not been fully investigated. Carbon forensic powder (CFP), a common non‐porous development technique, was shown to be an efficient one‐step m atrix; however, a high‐resolution mass spectrometer was required in the low mass range due to carbon clusters. Titanium oxi...
Source: Journal of Mass Spectrometry - July 27, 2020 Category: Chemistry Authors: Paige Hinners, Young Jin Lee Tags: RESEARCH ARTICLE Source Type: research

Spatial segmentation and metabolite annotation involved in sperm maturation in the rat epididymis by MALDI imaging mass spectrometry
AbstractSpermatozoa acquire their fertilizing capacity during a complex maturation process that occurs in the epididymis. This process involves a substantial molecular remodeling at the surface of the gamete. Epididymis is divided into three regions (the caput, corpus, and cauda) or into 19 intra ‐regional segments based on histology. Most studies carried out on epididymal maturation has been performed on sperm samples or tissue extracts. Here, we used MALDI imaging mass spectrometry (IMS) in the positive and negative ion modes combined with spatial segmentation and automated metabolite an notation to study the precise l...
Source: Journal of Mass Spectrometry - July 27, 2020 Category: Chemistry Authors: M élanie Lagarrigue, Régis Lavigne, Blandine Guével, Andrew Palmer, Karine Rondel, Laetitia Guilot, Jan H. Kobarg, Dennis Trede, Charles Pineau Tags: RESEARCH ARTICLE Source Type: research

Characterization of RDX and HMX explosive adduct ions using ESI FT ‐ICR MS
AbstractInvestigation of two common explosives such as cyclonite (RDX) and cyclotetramethylenetetranitramine (HMX) using a mass spectrometer with ultrahigh resolution and accuracy hasn't been comprehensively performed. Here, ultrahigh mass accuracy 15 ‐T Fourier transform‐ion cyclotron resonance mass spectrometry (FT‐ICR MS) spectra were utilized to comprehensively characterize the adduct ions of RDX and HMX. Two different ionization sources such as a conventional electrospray ionization (ESI) source and a chip‐based static nano‐ESI sou rce were used to investigate the adduct ions of RDX and HMX. The ESI‐MS ana...
Source: Journal of Mass Spectrometry - July 27, 2020 Category: Chemistry Authors: Jihyeon Lee, Min Sun Kim, Hyun Sik Kim, Yoong ‐Kee Choe, Soo Gyeong Cho, Eun Mee Goh, Jeongkwon Kim Tags: SPECIAL ISSUE ‐ RESEARCH ARTICLE Source Type: research

Development of a New Atmospheric Pressure Plasmaspray Ionization for Ambient Mass Spectrometry
AbstractA new atmospheric pressure ionization method ‐ plasmaspray ionization, termed as PSI, was developed to be an alternative ambient ion source for mass spectrometry. It comprises a plasma jet device and a sample spray part. While the non‐thermal plasma jet strikes the surface of stainless steel tube out of the spray capillary, the sprayed sam ple will be ionized with the assistant of auxiliary gas. Although PSI is a little bit more complex than ESI in instrument, it shows both better linearity and higher sensitivity for organic compounds. For protein samples, it presents wider distributions of multiply charged ion...
Source: Journal of Mass Spectrometry - July 25, 2020 Category: Chemistry Authors: Zhen Peng, Ji ‐Xing Liu, Hui Zhu, Teng Guo, Li Xu, Jun‐Guo Dong, Ping Cheng, Zhen Zhou Tags: SPECIAL ISSUE ‐ RESEARCH ARTICLE Source Type: research

An innovative sampling approach combined with liquid chromatography –tandem mass spectrometry for the analysis of emerging pollutants in drinking water
AbstractIn this work, an innovative sampling and preconcentration method followed by analysis with liquid chromatography coupled to tandem mass spectrometry with electrospray ionization (LC ‐ESI‐MS/MS) was developed for the determination of different emerging pollutants (five anti‐inflammatory drugs and one antibacterial agent) in water matrices.Thin ‐film microextraction blades, consisting of stainless steel blades with a coating made of divinylbenzene, have been employed. The blades, fixed onto a stainless steel support, were mounted on a laboratory stirrer with adjustable speed, immersed in water samples and elu...
Source: Journal of Mass Spectrometry - July 24, 2020 Category: Chemistry Authors: Marina Di Carro, Anna Lluveras ‐Tenorio, Barbara Benedetti, Emanuele Magi Tags: SPECIAL ISSUE ‐ RESEARCH ARTICLE Source Type: research

Coulometry ‐Assisted Quantitation in Spray Ionization Mass Spectrometry
AbstractThe concentration of target analyte in a mixture can be quantified by combining coulometric measurements with spray ionization mass spectrometry. A three ‐electrode system screen‐printed on the polymer support acts both as the coulometry platform for electrochemical oxidation and the sample loading tip for spray ionization. After loading a droplet of the analyte solution onto the tip, two steps were taken to implement quantitation. First, the ele ctrochemical oxidation potential was optimized with cyclic voltammetry followed by coulometric measurements to calculate the amount of oxidized analyte under a constan...
Source: Journal of Mass Spectrometry - July 19, 2020 Category: Chemistry Authors: Xiaowei Song, Hao Chen, Richard N. Zare Tags: RESEARCH ARTICLE Source Type: research

Stable isotope ratio analysis combined with inductively coupled plasma ‐mass spectrometry for geographical discrimination between Italian and foreign saffron
AbstractSeventy ‐six samples of saffron were analysed through inductively coupled plasma‐mass spectrometry (ICP‐MS) and stable isotope ratio analysis. The dataset was formed by 67 samples harvested in different areas of Italy, Morocco and Iran, and nine samples purchased in the Italian market. For the first t ime, 42 elements and five stable isotopes (δ13C, δ15N, δ34S, δ2H and δ18O) were considered to carry out the discrimination of the samples on the basis of their geographical origin. Combined ICP ‐MS and isotopic composition data turned out to be a useful tool for the geographical d...
Source: Journal of Mass Spectrometry - July 17, 2020 Category: Chemistry Authors: Matteo Perini, Silvia Pianezze, Luca Ziller, Marco Ferrante, Francesco Ferella, Stefano Nisi, Martina Foschi, Angelo Antonio D'Archivio Tags: SPECIAL ISSUE ‐ RESEARCH ARTICLE Source Type: research

Abnormal behaviors in the calibration curves of liquid chromatography –tandem mass spectrometry occurring in the quantitative analysis of surfactants near critical micelle concentrations
AbstractSurfactants, including quaternary ammonium compounds, are widely used in daily life as part of consumer chemical products and, more recently, in the shale oil industry. Because of their unique amphiphilic properties, surfactants form micelles at concentrations above a certain threshold known as the critical micelle concentration (CMC). A previous electrospray ionization mass spectrometry studies conducted by Siuzdak et al. and others presented indirect evidence regarding micelle formation. Herein, we have used liquid chromatography –tandem mass spectrometry to explore how such micelle formations affect the qu...
Source: Journal of Mass Spectrometry - July 17, 2020 Category: Chemistry Authors: Sang Tak Lee, Hyeri Kim, Jung ‐Hwan Kwon, Han Bin Oh Tags: SPECIAL ISSUE ‐ RESEARCH ARTICLE Source Type: research

Determination of coeluted isomers in wine samples by application of MS/MS deconvolution analysis
AbstractTwo organic acids isomers, 3 ‐isopropylmalic acid (3‐IPMA) and 2‐isopropylmalic acid (2‐IPMA), were identified and quantified in wine samples by using an LC–MS/MS method without any chromatographic separation, but processing the MS/MS data with a recently developed deconvolution algorithm (LEDA: linear equations decon volution analysis), thus decreasing the time necessary for the process. In particular, the LEDA tool processes the MS/MS signals and assigns the relative concentrations (abundances) of the isomers in the sample, at the mg L−1 level. The efficiency of MS/MS signal assignment was imp...
Source: Journal of Mass Spectrometry - July 17, 2020 Category: Chemistry Authors: Marta Menicatti, Marco Pallecchi, Massimo Ricciutelli, Roberta Galarini, Simone Moretti, Gianni Sagratini, Sauro Vittori, Simone Lucarini, Giovanni Caprioli, Gianluca Bartolucci Tags: SPECIAL ISSUE ‐ RESEARCH ARTICLE Source Type: research