Ten Technical Replicates of a Standard Mix Measured with HPLC-HRMS (Orbitrap)

This dataset contains ten technical replicates (repeat injections) of standard compunds, including the expected retention time. Measurements were taken with reverse-phase chromatography on a QExactive orbitrap mass spectrometer. The mass spectra are provided in profile mode as .raw (thermo) file. We provide this data since all ten measurements are highly similar, which can serve as a reference for studies concerned with the stability of a sample. It has been highly useful during the development of the qAlgorithms project (https://github.com/odea-project/qAlgorithms), and might help other developers of non-target processing software. The following standard substances were measured in aqueous solution: Compound Expected RT (min) m/z Hydroxycotinine 2,43 193,0960 Hydroxycotinine-d3 2,45 196,1157 Anatabine 4,24 161,1071 Cotinine 5,39 177,102 Cotinine-d3 5,38 180,1207 Anabasine 5,61 163,1227 Anabasine-d4 5,61 167,1478 Vanillylmandelic acid 6,14 197,0434 Homovanillic acid 7,67 181,0484 Atrazine desisopropyl 7,77 174,0539 Bisphenol A 11,69 227,1061 Bisphenol A-d16 11,55 241,1938 3-phenoxybenzoic acid 13,55 213,0537 For more details regarding the column and method, please refer to this publication: https://doi.org/10.1016/j.scitotenv.2025.178767