[GENERAL]

AmountOfChains=2

ChainLibrary=fattyAcidChains.xlsx

CAtomsFromName=\D*(\d+):\d+

DoubleBondsFromName=\D*\d+:(\d+)

BasePeakCutoff=0.01%

SpectrumCoverage=10%

ChainCutoff=10%

AlkenylChains=1

RetentionTimePostprocessing=true

SingleChainIdentification=false

ClassSpecificMS1Cutoff=0.01





[HEAD]

!FRAGMENTS

Name=NL_Ethanolamine_43		Formula=$PRECURSOR-C2H5N	Charge=1	MSLevel=2	mandatory=true

Name=NL_PEhead_123		Formula=$PRECURSOR-C2H6NO3P	Charge=1	MSLevel=2	mandatory=false

Name=NL_PEhead_141		Formula=$PRECURSOR-C2H8NO4P	Charge=1	MSLevel=2	mandatory=false

Name=NL_PEhead_163		Formula=$PRECURSOR-C2H7NO4PNa	Charge=1	MSLevel=2	mandatory=false

Name=Precursor			Formula=$PRECURSOR		Charge=1	MSLevel=2	mandatory=other

Name=PChead_184_WRONG		Formula=C5H15NO4P		Charge=1	MSLevel=2	mandatory=other

Name=NL_trimethylamine_59_WRONG	Formula=$PRECURSOR-C3H9N	Charge=1	MSLevel=2	mandatory=other



!INTENSITIES

Equation=NL_Ethanolamine_43>0.10*$BASEPEAK					mandatory=true

Equation=NL_Ethanolamine_43>0.25*Precursor					mandatory=true

Equation=NL_trimethylamine_59_WRONG<0.5*$BASEPEAK				mandatory=true

Equation=NL_PEhead_163+NL_PEhead_141+NL_PEhead_123+0*$BASEPEAK>0.05*$BASEPEAK	mandatory=true

Equation=PChead_184_WRONG+NL_trimethylamine_59_WRONG<NL_Ethanolamine_43*0.02	mandatory=true





[CHAINS]

!FRAGMENTS

Name=sn2		Formula=$CHAIN+C3H4O+Na				Charge=1	MSLevel=2	mandatory=false

Name=NL_sn2		Formula=$PRECURSOR-$CHAIN-C3H4O			Charge=1	MSLevel=2	mandatory=true

Name=NL_plasmalogen	Formula=NL_Ethanolamine_43-$ALKENYLCHAIN	Charge=1	MSLevel=2	mandatory=true

Name=NL_plasm_H2O	Formula=NL_plasmalogen+H2O			Charge=1	MSLevel=2	mandatory=false



!INTENSITIES

Equation=NL_sn2+sn2>0.01*$BASEPEAK	mandatory=true





[POSITION]

!INTENSITIES

Equation=sn2[2]>0*$BASEPEAK	mandatory=true

Equation=NL_plasmalogen[1]>0*$BASEPEAK	mandatory=true