Datasets for the manuscript: "Metabolic disruption of zebrafish (Danio rerio) embryos by bisphenol A. An integrated metabolomic and transcriptomic approach"

Metabolomics datasets for the manuscript: Metabolic disruption of zebrafish (Danio rerio) embryos by bisphenol A. An integrated metabolomic and transcriptomic approach Instrumental conditions LC-MS analyses were carried out using an Agilent Infinity 1200 series LC system coupled with an orthogonal G1385-44300 interface (Agilent Technologies, Waldbronn, Germany) to a 6220 oa-TOF LC/MS mass spectrometer (Agilent Technologies). LC control and separation data acquisition were performed using ChemStation software (Agilent Technologies) that was running in combination with the MassHunter workstation software (Agilent Technologies) for control and data acquisition of the TOF mass spectrometer. For the chromatographic separations, an HILIC TSK Gel Amide-80 column (250 mm length, 2.1 mm inner diameter and 5 μm particle size, Tosoh Bioscience, Tokyo, Japan) was used at 25 °C with gradient elution at a flow rate of 0.15 mL·min−1. Elution gradient was performed using solvent A (acetonitrile) and solvent B (5 mM of ammonium acetate adjusted to pH 5.5 with acetic acid) as follows: 0–8 min, linear gradient from 25 to 30% B; 8–12 min, from 30 to 60% B; 12–17 min, 60% B; 17–20 min, back linearly from 60% to 25% B; and from 20 to 27 min, 25% B. Solvents were degassed for 15 min by sonication before use. Sample injection was performed with an autosampler at 4 °C, and the injection volume was 5 μL. All samples (six replicates per treatment: control, 4.4 μM BPA, 8.8 μM BPA and 17.5 μM BPA) were randomly injected. Several blank samples and calibration standards were also randomly injected to further assess the stability of the instrument among runs. The TOF mass spectrometer operated both in positive and negative mode using the following parameters: capillary voltage 4000 V, drying gas temperature 350 °C, drying gas flow rate 8 L·min−1, nebulizer gas 32 psi, fragmentor voltage 150 V, skimmer voltage 65 V and OCT 1 RF Vpp voltage 300 V. Data were collected in profile mode at 1 spectrum/s (approximately 10 000 transients/spectrum) with an m/z range of 85–1000 working in the extended dynamic range mode (2 GHz) with the mass range set to standard. List of files Negative ionization Control x 12 samples - 6 x 2 replicates BPA 1 ppm x 12 samples - 6 x 2 replicates BPA 2 ppm x 12 samples - 6 x 2 replicates BPA 4 ppm x 12 samples - 6 x 2 replicates Positive ionization Control x 12 samples - 6 x 2 replicates BPA 1 ppm x 12 samples - 6 x 2 replicates BPA 2 ppm x 12 samples - 6 x 2 replica