ParticipantID:        schymane
Category:             category2
Authors:              Schymanski, Emma(1) and Meringer, Markus (2)
Affiliations:         (1) Eawag: Swiss Federal Institute of Aquatic Science and 
                      Technology, Überlandstrasse 133, CH-8600 Dübendorf, 
                      Switzerland (2) DLR: German Aerospace Centre,
                      Münchnerstrasse 20, D-82234 Oberpfaffenhofen-Wessling,
                      Germany

Automatic pipeline:   no
Spectral libraries:   no (or very limited)

Abstract:

There is no specific MOLGEN for LC-MS/MS yet.  Thus, Category 2
challenges only have answers where the formula and specific
substructure information was clear.  For Challenge 17, we used the
wrong substructure information in the original submissions.  In this
resubmission, the correct substructures were used with MOLGEN 3.5.
Steric energy was calculated with MOLGEN-QSPR and the minumum of 3
runs was taken.  In silico fragmentation was performed with the
command line version of MetFrag (thanks Christoph) as the SDF was too
large for the web interface.  A consensus score was made combining the
two results.  SMILES from OpenBabel were used in the submission file.