MetFragDatabaseType = PubChem
UseSmiles = True
NeutralPrecursorMolecularFormula = C12H14O4
MetFragPeakListReader = de.ipbhalle.metfraglib.peaklistreader.FilteredStringTandemMassPeakListReader
PeakListString = 134.0372_1835865.6;135.0451_96734.3;147.0087_268008.2;147.0815_43247.6;149.0972_324853.7;151.0401_9738.9;159.0818_4815.6;165.0192_52495.8;175.0762_8018.1;177.092_385515;179.035_94244.4;190.9988_24738.9;193.0869_8082.6;221.0819_1143039.4
IonizedPrecursorMass = 221.0819
FragmentPeakMatchAbsoluteMassDeviation = 0.001
NumberMaximumPeaksUsed = 40
MetFragPostProcessingCandidateFilter = InChIKeyFilter
FragmentPeakMatchRelativeMassDeviation = 5
PrecursorIonMode = -1
IsPositiveIonMode = False
MetFragScoreTypes = FragmenterScore,AutomatedPeakFingerprintAnnotationScore,AutomatedLossFingerprintAnnotationScore
MetFragScoreWeights = 0.412963001178649,0.398029325772277,0.189007673049074
MetFragCandidateWriter = CSV
SampleName = Challenge-039
ResultsPath = .
MaximumTreeDepth = 2
MetFragPreProcessingCandidateFilter = UnconnectedCompoundFilter,IsotopeFilter
# RZJSUWQGFCHNFS