[GENERAL]
AmountOfChains=2
ChainLibrary=fattyAcidChains.xlsx
CAtomsFromName=\D*(\d+):\d+
DoubleBondsFromName=\D*\d+:(\d+)
BasePeakCutoff=1%
SpectrumCoverage=10%
RetentionTimePostprocessing=true
ClassSpecificMS1Cutoff=0.002


[HEAD]
!FRAGMENTS
Name=Precursor		Formula=$PRECURSOR		Charge=1	MSLevel=2	mandatory=false
Name=Na_inositol	Formula=C6H12O6Na		Charge=1	MSLevel=2	mandatory=false
Name=PIhead_265		Formula=C6H11O8PNa		Charge=1	MSLevel=2	mandatory=false
Name=PIhead_283		Formula=C6H13O9PNa		Charge=1	MSLevel=2	mandatory=true
Name=NL_PIhead_242	Formula=$PRECURSOR-C6H11O8P	Charge=1	MSLevel=2	mandatory=false
Name=NL_PIhead_260	Formula=$PRECURSOR-C6H13O9P	Charge=1	MSLevel=2	mandatory=false
Name=NL_PIhead_282	Formula=$PRECURSOR-C6H12O9PNa	Charge=1	MSLevel=2	mandatory=true

!INTENSITIES
Equation=NL_PIhead_282>0.5*Precursor mandatory=true


[CHAINS]
!FRAGMENTS
Name=NL_Carboxy		Formula=$PRECURSOR-$CHAIN	Charge=1	MSLevel=2	mandatory=false
Name=NL_Carboxy_Ino	Formula=NL_Carboxy-C6H10O5	Charge=1	MSLevel=2	mandatory=true
