This is the collection associated with list S50 CCSCOMPEND on the NORMAN Suspect List Exchange.

https://www.norman-network.com/?q=suspect-list-exchange

S50

CCSCOMPEND

The Unified Collision Cross Section (CCS) Compendium

CCS as CSV, XLSX (04/03/2019)

CCS InChIKeys (29/03/2019)

>3800 experimental collision cross section values (drift tube MS), provided by Jackie Picache and John McLean, Vanderbilt. Further details available here: https://lab.vanderbilt.edu/mclean-group/collision-cross-section-database/

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.

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).

This dataset is an entry point for users to contribute collision cross section values from the literature for addition to the NORMAN-SLE, SusDat and the PubChem Collision Cross Section annotations. Dataset DOI: 10.5281/zenodo.10932895.

This library of GC-APCI+ amenable contaminants contains CCS, Linear Retention Index (LRI), MS/MS fragments and chemical class information for 250 substances (pesticides, PAHs, PCBs, PDBEs, OPEs), including 398 CCS values for various adducts and in source fragments, as described in Izquierdo-Sandoval et al. (2022) DOI: 10.1021/acs.analchem.2c01118. Dataset DOI: 10.5281/zenodo.15831151. 

The primary files are the XLSX and CSV files entitled "UJIGCAPCICCS_CCS_LRI_Fragments_Class". The other CSV files are for annotation purposes. Many thanks to David Izquierdo-Sandoval for providing this dataset!

Edits 8 July: adjusted some LRI & MS/MS entries.