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