Target and non-target analysis of xenobiotics in urine samples. Method optimization and validation

This is the collection of the metadata associated with target and non-target analysis of xenobiotics (optimization and validation) in urine samples obtained within the AQUASOMIC project and related to the following publications:

• Development and evaluation of a comprehensive workflow for suspect screening of exposome-related xenobiotics and phase II metabolites indiverse human biofluids (http://hdl.handle.net/10810/66708;  https://doi.org/10.1016/j.chemosphere.2024.141221)
• The role of sample preparation in suspect and non-target screening for exposome analysis using human urine (http://hdl.handle.net/10810/63636; https://doi.org/10.1016/j.chemosphere.2023.139690)
• Sample preparation for suspect and non-target screening of xenobiotics in human biofluids by liquid chromatography —High resolution tandem mass spectrometry (http://hdl.handle.net/10810/66707; https://doi.org/10.1016/j.mex.2023.102501)
• From target analysis to suspect and non-target screening of endocrine-disrupting compounds in human urine (http://hdl.handle.net/10810/57486; https://doi.org/10.1007/s00216-022-04250-w)

Description of tables included in the metadata - datasheet

• Table Z1 includes information and physic-chemical properties of benzophenones, bisphenols, parabens, phthalates and antibacterial and biocides analyzed by low-resolution mass spectrometry (MS/MS).
• Table Z2 includes MS/MS conditions for the target analysis of selected endocrine disrupting compounds and 4 surrogates by LC-QQQ at pH 2.5 and 10.5, including the ionization mode, retention time, m/z fragments, fragmentor voltage (V) and collision energy (eV).
• Table Z3 instrumental and procedural limits of quantification (ng/g), upper limits (ng/g) and determination coefficients of the calibration curves for UHPLC-QqQ and UHPLC-qOrbitrap at pH 2.5 and pH 10.5 for selected endocrine disrupting compounds and 4 surrogates.
• Table Z4 includes apparent recoveries and matrix effect during solid-phase extraction of endocrine disrupting compounds in human urine using Oasis-HLB and mixed mode strong ion exchanger and cation exchanger cartridges.
• Table Z5 includes average (n=5) absolute (%) and apparent (%) recoveries and relative standard deviations (%) obtained at the (a) low (3 ng/g), (b) medium (6 ng/g) and (c) high (30 ng/g) spiking levels for selected endocrine disrupting compounds using OASIS HLB SPE cartridges.
• Table Z6 includes commercial information, physic-chemical properties of selected compounds determined using UHPLC-qOrbitrap.
• Table Z7 includes UHPLC-qOrbitrap conditions and limits of identification of pure chemical standards determined by HRMS.
• Table Z8 includes figures of merit (limits of quantification, trueness and precision) for selected compounds determined in non-hydrolysed urine samples by Oasis HLB SPE-RPLC-QqQ and Oasis HLB SPE-RPLC-qOrbitrap.
• Table Z9 includes figures of merit (limits of quantification, trueness and precision) for selected compounds determined in hydrolysed urine samples by Oasis HLB SPE-RPLC-QqQ and Oasis HLB SPE-RPLC-qOrbitrap
• Table Z10 includes Data pre-processing parameters for suspect screening analysis of urine samples using Compound Discoverer 3.2 and 3.3.
• Table Z11 includes Commercial and chemical information of the compounds used as model calibrants for retention time index model.
• Table Z12 includes absolute recoveries and matrix effect values obtained using liquid-liquid extraction, salt assisted liquid-liquid extraction and dilute-and-shoot for a selected number of xenobiotics.
• Table Z13 includes list of xenobiotics and phase II metabolites annotated in real urine samples (n=5) with different sample preparation procedures (dilute-and-shoot, salt assisted liquid-liquid extraction using acetonitrile or ethyl acetate, liquid-liquid extraction using ethyl acetate and solid-phase extraction using Oasis HLB) and with/without hydrolysis using suspect lists included in files 1, 2, 5 and 7 published in https://doi.org/10.5281/zenodo.14527541
• Table Z14 includes annotated suspects (levels 1 - 3) in the human biofluids at the positive ionization mode using suspect lists included in files 1, 2, 5 and 7 published in https://doi.org/10.5281/zenodo.14527541
• Table Z15 includes annotated suspects (levels 1 - 3) in the human biofluids at the negative ionization mode using suspect lists included in files 1, 2, 5 and 7 published in https://doi.org/10.5281/zenodo.14527541