[GENERAL]
AmountOfChains=1
AmountOfLCBs=1
ChainLibrary=fattyAcidChains.xlsx
LCBLibrary=dLCB.xlsx
CAtomsFromName=\D*(\d+):\d+
DoubleBondsFromName=\D*\d+:(\d+)
SpectrumCoverage=10%
BasePeakCutoff=0.01%
LcbHydroxylationRange=1-3
RetentionTimePostprocessing=true
ValidOnlyWithOtherAdduct=H|Na
OtherAdductValidityTolerance=0.15
ChooseMoreLikelyRtWhenOtherAdductEqual=true


[HEAD]
!FRAGMENTS
Name=NL_H2O		Formula=$PRECURSOR-H2O		Charge=1	MSLevel=2	mandatory=true
Name=NL_NH3		Formula=$PRECURSOR-H3N		Charge=1	MSLevel=2	mandatory=false
Name=NL_NH3+H2O		Formula=$PRECURSOR-H5ON		Charge=1	MSLevel=2	mandatory=false
Name=NL_2xH2O_36	Formula=$PRECURSOR-H4O2		Charge=1	MSLevel=2	mandatory=true	oh=3
Name=Frag71		Formula=C5H11			Charge=1	MSLevel=2	mandatory=false
Name=Frag83		Formula=C6H11			Charge=1	MSLevel=2	mandatory=false
Name=Frag95		Formula=C7H11			Charge=1	MSLevel=2	mandatory=false
Name=Frag97		Formula=C6H9O			Charge=1	MSLevel=2	mandatory=false
Name=Frag99		Formula=C7H15			Charge=1	MSLevel=2	mandatory=false
Name=Frag109		Formula=C7H9O			Charge=1	MSLevel=2	mandatory=false

!INTENSITIES
Equation=NL_H2O*2>NL_NH3					mandatory=true
Equation=Frag71|Frag83|Frag95|Frag97|Frag97|Frag109		mandatory=true
Equation=(NL_H2O+NL_NH3)*2>Frag109				mandatory=true	oh=1
Equation=(NL_H2O+NL_NH3)*1.2>Frag109				mandatory=true	oh=2
Equation=(NL_H2O+NL_NH3)*0.8>Frag109				mandatory=true	oh=3

