Negative mode e.coli

1. Phosphatidylethanolamine in negative mode. Detect lipids by fatty acid scan: File:PE negative FAS.mfql

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# Identify PE with checking  the precursor mass, FAS                                                    #
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QUERYNAME = Phosphatidylethanolamine;
DEFINE PR = 'C[33..49] H[50..100] O[8] N[1] P[1]' WITH DBR = (2.5,9.5), CHG = -1;
DEFINE FA1 ='C[12..22] H[20..50] O[2]' WITH DBR = (1.5,7.5), CHG = -1;
DEFINE FA2 ='C[12..22] H[20..50] O[2]' WITH DBR = (1.5,7.5), CHG = -1;

IDENTIFY 

	# marking
	PR IN MS1- AND
	FA1 in MS2- AND
	FA2 in MS2-

SUCHTHAT

	FA1.chemsc + FA2.chemsc + 'C5 H11 O4 N1 P1' == PR.chemsc 
  
REPORT 
	MASS = PR.mass;
	CHEMSC = PR.chemsc;
	COMPSC = "PO%dNC%dH%d" % "(PR.chemsc[O], PR.chemsc[C], PR.chemsc[H])";
        ERROR = "%2.2fppm" % "(PR.errppm)";
	NAME = "PE [%d:%d]" % "((PR.chemsc)[C] - 5, (PR.chemsc)[db] - 2.5)";
	SPECIE = "PE [%d:%d / %d:%d]" % "(FA1.chemsc[C], FA1.chemsc[db] - 1.5, FA2.chemsc[C], FA2.chemsc[db] - 1.5)";
	PRECURINTENS = PR.intensity;
	FAS = sumIntensity(FA1, FA2);;

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