NORMAN Suspect List Exchange
Published November 21, 2019 | Version NORMAN-SLE S61.0.1.2
Dataset Open

S61 | UJICCSLIB | Collision Cross Section (CCS) Library from UJI

Authors/Creators

  • 1. IUPA, UJI

Contributors

  • 1. LCSB, Uni Luxembourg

Description

A list of 970 collision cross section values from 556 compounds (both positive and negative ionization modes, drift gas nitrogen, using a TWIMS-QTOF instrument) provided by Alberto Celma et al. (2020) DOI: 10.1021/acs.est.0c05713 from University Jaume I, Castellon, Spain. Dataset DOI: 10.5281/zenodo.3549476.

Update 10 April 2020: added charge information in an extra column to the xlsx and csv files, for PubChem integration. InChIKey and DTXSID files did not change. 30 Jul 2020: fixed adduct/charge mismatches in CSV.

Files

TableS1_CCS_RT_mz_DB_IUPA_charge.csv

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Additional details

Related works

Is supplement to
https://www.norman-network.com/nds/SLE/ (URL)
Publication: 10.1021/acs.est.0c05713 (DOI)