Ten Technical Replicates of a Standard Mix Measured with HPLC-HRMS (Orbitrap)
Description
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
Files
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Additional details
Related works
- Is supplement to
- Software: https://github.com/odea-project/qAlgorithms (URL)
- References
- Publication: 10.1016/j.scitotenv.2025.178767 (DOI)
Dates
- Collected
-
2024-08-29