scholarly journals Open, High-Resolution EI+ Spectral Library of Anthropogenic Compounds

2021 ◽  
Vol 9 ◽  
Author(s):  
Elliott J. Price ◽  
Jirí Palát ◽  
Katerina Coufaliková ◽  
Petr Kukučka ◽  
Garry Codling ◽  
...  
Keyword(s):  
High Resolution ◽  
Emerging Contaminants ◽  
Chemical Exposure ◽  
Environmental Chemicals ◽  
Mass Spectral ◽  
Resolution Electron ◽  
Compound Database ◽  
Full Scan ◽  
Spectral Libraries ◽  
Mass Spectral Libraries

To address the lack of high-resolution electron ionisation mass spectral libraries (HR-[EI+]-MS) for environmental chemicals, a retention-indexed HR-[EI+]-MS library has been constructed following analysis of authentic compounds via GC-Orbitrap MS. The library is freely provided alongside a compound database of predicted physicochemical properties. Currently, the library contains over 350 compounds from 56 compound classes and includes a range of legacy and emerging contaminants. The RECETOX Exposome HR-[EI+]-MS library expands the number of freely available resources for use in full-scan chemical exposure studies and is available at: https://doi.org/10.5281/zenodo.4471217.

scholarly journals Identifying Fentanyl with Mass Spectral Libraries

2021 ◽  
Author(s):  
Anthony J. Kearsley ◽  
Arun Moorthy
Keyword(s):  
Law Enforcement ◽  
Similarity Measures ◽  
Mass Spectral Library ◽  
Spectral Library ◽  
Mass Spectral ◽  
Fentanyl Analogs ◽  
Spectral Libraries ◽  
Mass Spectral Libraries

<div> <div> <div> <p>Synthesis, distribution and abuse of fentanyl, a synthetic opioid, has led to a critical worldwide epidemic. Mass spectral library searching for opioids remains unresolved despite being central to law-enforcement involving identification, monitoring and prosecution of opioid related crimes. In this article, two model problems are presented to illustrate difficulties associated with fentanyl identification. A collection of both currently-employed similarity measures and intuitive measures of dissimilarity are employed to simulate identifying fentanyl analogs with mass spectral library searching. </p> </div> </div> </div>

A scalable workflow for the human exposome

2020 ◽  
Author(s):  
Xin Hu ◽  
Douglas Walker ◽  
YongLiang Liang ◽  
Matthew Smith ◽  
Michael Orr ◽  
...  
Keyword(s):  
High Resolution ◽  
High Resolution Mass Spectrometry ◽  
A Priori ◽  
Population Level ◽  
Sample Volume ◽  
Single Step ◽  
Environmental Chemicals ◽  
Environmental Chemical ◽  
Mass Spectral ◽  
Sensitivity And Selectivity

Abstract Complementing the genome with an understanding of the human exposome is an important challenge for contemporary science and technology. Tens of thousands of chemicals are used in commerce, yet cost for targeted environmental chemical analysis limits surveillance to a few hundred known hazards. To overcome limitations which prevent scaling to thousands of chemicals, we developed a single-step express liquid extraction (XLE), gas chromatography high-resolution mass spectrometry (GC-HRMS) analysis and computational pipeline to operationalize the human exposome. We show that the workflow supports quantification of environmental chemicals in small human plasma (200 µL) and tissue (≤ 100 mg) samples. The method also provides high resolution, sensitivity and selectivity for exposome epidemiology of mass spectral features without a priori knowledge of chemical identity. The simplicity of the method can facilitate harmonization of environmental biomonitoring between laboratories and enable population level human exposome research with limited sample volume.

scholarly journals Chemical derivatization and mass spectral libraries in metabolic profiling by GC/MS and LC/MS/MS

2004 ◽  
Vol 56 (410) ◽  
pp. 219-243 ◽  
Author(s):  
John M. Halket ◽  
Daniel Waterman ◽  
Anna M. Przyborowska ◽  
Raj K. P. Patel ◽  
Paul D. Fraser ◽  
...  
Keyword(s):  
Metabolic Profiling ◽  
Chemical Derivatization ◽  
Mass Spectral ◽  
Spectral Libraries ◽  
Mass Spectral Libraries

Interconversion of Peptide Mass Spectral Libraries Derivatized with iTRAQ or TMT Labels

2016 ◽  
Vol 15 (9) ◽  
pp. 3180-3187 ◽  
Author(s):  
Zheng Zhang ◽  
Xiaoyu Yang ◽  
Yuri A. Mirokhin ◽  
Dmitrii V. Tchekhovskoi ◽  
Weihua Ji ◽  
...  
Keyword(s):  
Mass Spectral ◽  
Peptide Mass ◽  
Spectral Libraries ◽  
Mass Spectral Libraries

LC-High-resolution MS Analysis of the Designer Drugs Methylenedioxy-Pyrovalerone (MDPV) and Methylenedioxy-alpha- pyrolidinobutyrophenone (MDPBP) and Their Main Metabolites in Human Urine

2018 ◽  
Vol 69 (10) ◽  
pp. 2916-2020
Author(s):  
Monica Moraru ◽  
Carmen Lidia Chitescu ◽  
Aurel Nechita ◽  
Luana Andreea Macovei ◽  
Iuliu Fulga
Keyword(s):  
High Resolution ◽  
Human Urine ◽  
Parent Compound ◽  
Urine Samples ◽  
Designer Drugs ◽  
Psychoactive Substances ◽  
Mass Spectral ◽  
Ion Fragmentation ◽  
Full Scan ◽  
Confirmatory Analysis

In the present work, LC- Q ExactiveOrbitrap high resolution MS techique in both full-scan MS and targeted MS/MS modes was applied to identify psychoactive substances in human urine samples. Methylenedioxy-pyrovalerone (MDPV), methylenedioxy-alpha-pyrrolidino-butyrophenone(MDPBP) and the main metabolites of both compounds were identified. The preliminary full-scan screening was folowed by targeted ion fragmentation (t-MS2) enabling confirmatory analysis and mass spectral characterization. The presented case is the first confirmation of MDPBP abuse in Romania supported by the toxicological identification of the parent compound and the main metabolites in human urine.

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