MetFragDatabaseType = PubChem
UseSmiles = True
NeutralPrecursorMolecularFormula = C7H6N2O3
MetFragPeakListReader = de.ipbhalle.metfraglib.peaklistreader.FilteredStringTandemMassPeakListReader
PeakListString = 50.0153_332681.1;51.0232_1177739.8;52.0184_26185.3;76.031_22813.9;78.0338_1824839.5;81.0335_18824.8;92.0257_74763.5;96.0444_41429.5;120.0205_23742.8;150.0186_14099669
IonizedPrecursorMass = 167.0451
FragmentPeakMatchAbsoluteMassDeviation = 0.001
NumberMaximumPeaksUsed = 40
MetFragPostProcessingCandidateFilter = InChIKeyFilter
FragmentPeakMatchRelativeMassDeviation = 5
PrecursorIonMode = 1
IsPositiveIonMode = True
MetFragScoreTypes = FragmenterScore,AutomatedPeakFingerprintAnnotationScore,AutomatedLossFingerprintAnnotationScore
MetFragScoreWeights = 0.378258289605048,0.487761785135587,0.133979925259365
MetFragCandidateWriter = CSV
SampleName = Challenge-087
ResultsPath = .
MaximumTreeDepth = 2
MetFragPreProcessingCandidateFilter = UnconnectedCompoundFilter,IsotopeFilter
# KLGQWSOYKYFBTR