THSTI Mass Spectral Library for EPA ToxCast Compounds
Ontology highlight
ABSTRACT: EPA ToxCast standards (n=4,519) were analyzed using a Thermo Fusion mass spectrometer. RP and HILIC data were collected in ESI (+) and (-) modes.
Project description:Metabolite standards were analyzed using a Thermo Fusion mass spectrometer. RP and HILIC data were collected in ESI (+) and (-) modes.
Project description:Metabolite standards were analyzed using a Thermo Fusion mass spectrometer. RP and HILIC data were collected in ESI (+) and (-) modes.
Project description:The Pyrrolizidine Alkaloid Spectral Library (PASL) contains 165 high-resolution tandem mass spectra (MS/MS) from 84 pyrrolizidine alkaloids (PAs) commercial or in-house synthesized standards, along with 18 additional PAs manually annotated in crude plant extracts. The spectra were collected at Wageningen Food Safety Research, part of Wageningen University and Research (The Netherlands), using an Orbitrap IQ-X tribrid mass spectrometer in ESI+ mode. The library contains all classes of PAs, including the 35 PAs regulated in the EU.
Project description:Peptides of HCC cell lines and tumour tissues were fractionated by Hp-RP to eight fractions and repeated analysed three times by the LC-MS/MS detection system consisted of the EASY-nLC 1000 coupled to the Q-Exactive HF mass spectrometer using data dependent acquisition mode.
Project description:<p>Liquid chromatography-mass spectrometry (LC-MS)-based untargeted metabolomics studies require high-quality spectral libraries for reliable metabolite identification. We have constructed EMBL-MCF (European Molecular Biology Laboratory-Metabolomics Core Facility), an open LC-MS/MS spectral library that currently contains over 1600 fragmentation spectra from 435 authentic standards of endogenous metabolites and lipids. The unique features of the library include the presence of chromatographic profiles acquired with different LC-MS methods and coverage of different adduct ions. The library covers many biologically important metabolites with some unique metabolites and lipids as compared with other public libraries. The EMBL-MCF spectral library is created and shared using an in-house-developed web application at https://curatr.mcf.embl.de/. The library is freely available online and also integrated with other mass spectral repositories.</p>