Multilaboratory Collaborative Study of a Nontarget Data Acquisition for Target Analysis (nDATA) Workflow Using Liquid Chromatography-High-Resolution Accurate Mass Spectrometry for Pesticide Screening in Fruits and Vegetables

2021 ◽  
Author(s):  
Jon W. Wong ◽  
Jian Wang ◽  
James S. Chang ◽  
Willis Chow ◽  
Roland Carlson ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Liquid Chromatography ◽  
High Resolution ◽  
Data Acquisition ◽  
Fruits And Vegetables ◽  
Collaborative Study ◽  
Accurate Mass ◽  
Target Analysis ◽  
Accurate Mass Spectrometry ◽  
High Resolution Accurate Mass

scholarly journals The potential for complementary targeted/non-targeted screening of novel psychoactive substances in equine urine using liquid chromatography-high resolution accurate mass spectrometry

2016 ◽  
Vol 8 (8) ◽  
pp. 1789-1797 ◽  
Author(s):  
Adam Cawley ◽  
Daniel Pasin ◽  
Namuun Ganbat ◽  
Laura Ennis ◽  
Corrine Smart ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Liquid Chromatography ◽  
High Resolution ◽  
Forensic Toxicology ◽  
Accurate Mass ◽  
Novel Psychoactive Substances ◽  
Psychoactive Substances ◽  
Targeted Screening ◽  
Accurate Mass Spectrometry ◽  
High Resolution Accurate Mass

The use of LC-HRAM spectrometry to identify ‘unknown’ compounds by non-targeted screening provides a potential advantage for forensic toxicology.

scholarly journals Screening and Characterization of Reactive Compounds with In Vitro Peptide-Trapping and Liquid Chromatography/High-Resolution Accurate Mass Spectrometry

2013 ◽  
Vol 19 (2) ◽  
pp. 297-307 ◽  
Author(s):  
Cong Wei ◽  
Louis S. Chupak ◽  
Thomas Philip ◽  
Benjamin M. Johnson ◽  
Robert Gentles ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Liquid Chromatography ◽  
High Resolution ◽  
High Throughput Screening ◽  
Accurate Mass ◽  
Full Scan ◽  
Accurate Mass Spectrometry ◽  
High Resolution Accurate Mass

The present study describes a novel methodology for the detection of reactive compounds using in vitro peptide-trapping and liquid chromatography–high-resolution accurate mass spectrometry (LC-HRMS). Compounds that contain electrophilic groups can covalently bind to nucleophilic moieties in proteins and form adducts. Such adducts are thought to be associated with drug-mediated toxicity and therefore represent potential liabilities in drug discovery programs. In addition, reactive compounds identified in biological screening can be associated with data that can be misinterpreted if the reactive nature of the compound is not appreciated. In this work, to facilitate the triage of hits from high-throughput screening (HTS), a novel assay was developed to monitor the formation of covalent peptide adducts by compounds suspected to be chemically reactive. The assay consists of in vitro incubations of test compounds (under conditions of physiological pH) with synthetically prepared peptides presenting a variety of nucleophilic moieties such as cysteine, lysine, histidine, arginine, serine, and tyrosine. Reaction mixtures were analyzed using full-scan LC-HRMS, the data were interrogated using postacquisition data mining, and modified amino acids were identified by subsequent LC-HRMS/mass spectrometry. The study demonstrated that in vitro nucleophilic peptide trapping followed by LC-HRMS analysis is a useful approach for screening of intrinsically reactive compounds identified from HTS exercises, which are then removed from follow-up processes, thus obviating the generation of data from biochemical activity assays.

Analysis of Squalene and Its Transformation By-Products in Latent Fingermarks by Ultrahigh-Pressure Liquid Chromatography-High Resolution Accurate Mass Orbitrap™ Mass Spectrometry

2019 ◽  
Author(s):  
Buddhika Dorakumbura ◽  
Francesco Busetti ◽  
Simon Lewis
Keyword(s):  
Mass Spectrometry ◽  
Liquid Chromatography ◽  
High Resolution ◽  
Storage Conditions ◽  
Ultrahigh Pressure ◽  
Accurate Mass ◽  
Rational Approach ◽  
By Products ◽  
Over Time ◽  
High Resolution Accurate Mass

<p>Transformation of squalene and its by-products in fingermarks over time under different storage conditions (light, dark and underwater) was examined through ultrahigh-pressure liquid chromatography high resolution accurate mass Orbitrap™ mass spectrometry. Complications of assessing fingermark compositional variation over time using multiple samples with varying initial compositions were elucidated and a more rational approach was successfully demonstrated. Squalene was detected in all fresh natural fingermarks and the amount ranged between 0.20 to 11.32 μg/5 fingertips. A notable difference in the transformation of squalene was observed with different storage conditions, where a dark aquatic environment accelerated degradation of squalene compared to dark but dry conditions. Squalene monohydroperoxide was extremely short-lived in natural deposits while the amount of squalene epoxide was still increasing relative to the initial amount, after ageing under dark and aquatic conditions for up to 7 days. Some oxidation by-products of cholesterol were also tentatively identified, which exhibited a growth over time against their initial concentration under any of the storage condition tested. These by-products, therefore, show potential as biomarkers for targeted visualisation of aged deposits.</p>

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