DOI: 10.5281/zenodo.14529293
title: Target and non-target analysis of xenobiotics in urine samples. Method optimization and validation

description: 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