Published August 30, 2022
| Version NORMAN-SLE-S79.0.1.3
Dataset
Open
S79 | UACCSCEC | Collision Cross Section (CCS) Library from UAntwerp
Authors/Creators
- 1. Toxicological Centre, University of Antwerp
Description
A library containing the collision cross section (CCS) values of 311 adducts of 148 contaminants of emerging concern (CECs) and their metabolites measured with drift tube ion mobility high resolution mass spectrometry (in positive and negative ionization modes with N2 as drift gas) as described in Belova et al. (2021) DOI: 10.1021/acs.analchem.1c00142. Dataset DOI: 10.5281/zenodo.4704648.
Changes: 27/04/2021 added new CIDs from deposition. 10/5/2021: added transformations table. 30/8/2022: corrected [M+H]+ for BDCIPP (CID 188119) to 157.35 A^2 (from 178.72) upon request of the authors (see Belova et al. (2022) DOI: 10.1016/j.aca.2022.340361).
Notes
Please also cite the original paper Belova et al (2021) DOI: 10.1021/acs.analchem.1c00142 when using this dataset
Files
UACCSCEC_ac1c00142_si_002_TS-5.csv
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acs.analchem.1c00142 (DOI)