Evaluation of Nontargeted Mass Spectral Data Acquisition Strategies for Water Analysis and Toxicity-Based Feature Prioritization by MS2Tox.

ABSTRACT: The machine-learning tool MS2Tox can prioritize hazardous nontargeted molecular features in environmental waters, by predicting acute fish lethality of unknown molecules based on their MS² spectra, prior to structural annotation. It has yet to be investigated how the extent of molecular coverage, MS² spectra quality, and toxicity prediction confidence depend on sample complexity and MS² data acquisition strategies. We compared two common nontargeted MS² acquisition strategies with liquid chromatography high-resolution mass spectrometry for structural annotation accuracy by SIRIUS+CSI:FingerID and MS2Tox toxicity prediction of 191 reference chemicals spiked to LC-MS water, groundwater, surface water, and wastewater. Data-dependent acquisition (DDA

SUBMITTER: Peets P 

PROVIDER: S-EPMC11447898 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature