Dataset Open Access

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

Celma, Alberto; Fabregat-Safont, David; Ibàñez, María; Bijlsma, Lubertus; Hernandez, Félix; Sancho, Juan Vicente

Other(s)
Schymanski, Emma

This is the collection associated with list S61 UJICCSLIB on the NORMAN Suspect List Exchange.

https://www.norman-network.com/nds/SLE/

A list of 970 collision cross section values from 556 compounds (both positive and negative ionization modes, and N2 as a drift gas using TWIMS-QTOF instrument) provided by Alberto Celma et al. (submitted)

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 (5.5 MB)
Name Size
TableS1_CCS_RT_mz_DB_IUPA_charge.csv
md5:e1201549fa7a177dd511d036c438b219
277.8 kB Download
TableS1_CCS_RT_mz_DB_IUPA_charge.xlsx
md5:48aedaec99d8c289c7bf2b4c4e227264
5.2 MB Download
UJICCSLIB_DTXSIDs_21112019.txt
md5:57b98e9dfc7f9b3ecf0bb0016a0e0ec9
7.4 kB Download
UJICCSLIB_InChIKeys_21112019.txt
md5:b5b4606ac3192f598d1bd491d016cd87
16.6 kB Download
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