https://zenodo.org/record/3966751/files/TableS1_CCS_RT_mz_DB_IUPA_charge.csv S61 CCS_A2 angstrom squared (A^2) AdductSpecies Charge InChIKey PubChem_CID 154.28 A^2 [M+Na]^+ Charge: 1 -> add superscript + to Adduct; -1 -> add superscript - to Adduct "CCS Library from Celma et al DOI: 10.1021/acs.est.0c05713, University Jaume I, Castellon, Spain, using a TWIMS-QTOF instrument and drift gas nitrogen. DOI: 10.5281/zenodo.3549476"
https://zenodo.org/record/6860818/files/20190304JAP_CCSdatabase_final_ed.csv S50 CCS angstrom squared (A^2) Adduct Charge InChIKey PubChem_CID 147.8 A^2 [M+Na]^+ Charge: 1 -> add superscript + to Adduct; -1 -> add superscript - to Adduct "The Unified Collision Cross Section (CCS) Compendium (drift tube MS) from Vanderbilt University, provided by Jackie Picache and John McLean. DOI: 10.1039/C8SC04396E. Further details available here: https://lab.vanderbilt.edu/mclean-group/collision-cross-section-database/"
https://zenodo.org/record/7035170/files/UACCSCEC_ac1c00142_si_002_TS-5.csv S79 CCS_A2 angstrom squared (A^2) Adduct_species Adduct_species InChIKey PubChemCID 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
https://zenodo.org/records/10939882/files/S116_REFCCS_dataset.csv S116 CCS_A2 angstrom squared (A^2) Adduct Adduct InChIKey PubChem_CID 133.9 A^2 [M]^+ This dataset is an entry point for users to contribute collision cross section values from the literature for addition to the NORMAN-SLE and the PubChem Collision Cross Section annotations.
