ParticipantID:        schymane
Category:             category1
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:   yes
Spectral libraries:   no

Abstract:

We processed Category 1 challenges with MOLGEN-MS/MS. Where no
evidence of halogens was present, we chose the elements
CHNOPS. Default parameters were MS accuracy 5 ppm, MS/MS accuracy 10
ppm, using the existence filter and allowing "OEI" ions to explain
MS/MS peaks. The option to use positive or negative ionisation was
taken from the information on the web, using +H for positive and -H
for negative, except for the tricky cases. We submitted the formulas
generated with these settings, using the combined match value as the
score.

Where multiple MS/MS files were available we combined them to get the
maximum number of peaks, using the peak of highest intensity where the
same peak occurred more than once. As the score was not weighted by
intensity, this should make no difference to the outcome.  Deviations
from these default settings were: Challenge 11: additional setting
m=232.088 to set the M+ ion mass and ion mode "-e" corresponding to an
M+ ion.  Challenge 16: additional setting m=359.1481 to set the M+ ion
mass and ion mode "-e" corresponding to the M+ ion. Could also have
added a H+ to the mass and run mode +H. MSMS match values taken as
score, as MS values were 0.