THSTI Mass Spectral Library for EPA ToxCast Compounds
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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 _msttexthash='64160037318' _msthash='272'>Ultra-high-performance liquid chromatography (UHPLC) was conducted using a Vanquish UHPLC system (Thermo Fisher), coupled with a Q Exactive™ HF/Q Exactive™ HF-X mass spectrometer for liquid chromatography-mass spectrometry (LC-MS) analysis. To ensure high resolution and effective analyte retention, a Hypesil Gold chromatographic column (100 × 2.1 mm, 1.9 µm) was used to separate the samples by hydrophilic interaction chromatography (HILIC). In both positive and negative electrospray ionization (ESI) modes, the chromatographic parameters were as follows: flow rate: 0.2 mL/min, column temperature: 40℃, mobile phase A = 0.1% formic acid, B = methanol. The separated metabolites were then analyzed via mass spectrometry, with a scanning range of m/z 100–1500. The MS/MS secondary scan was performed using a data-dependent acquisition mode, and QC samples were used to correct instrument drift and signal fluctuation. Subsequently, the raw LC-MS data files were processed using Compound Discoverer 3.3 (CD3.3; Thermo Fisher Scientific) (Cooper and Yang, 2024). Initially, each metabolite was screened, and the peak area was normalized using the first QC sample. In the subsequent steps, high-resolution molecular ion peaks and characteristic fragment ions were used to predict molecular formulas, and compared with the mzCloud, mzVault, and MassList databases to achieve accurate metabolite identification and relative quantification.</p>