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. 2012 Jul 25;7(7):e41985. doi: 10.1371/journal.pone.0041985

Table 1. List of MRM transitions.

m/z (amu)
PC PE PI PG PBut
transitions Q1 Q3 Q1 Q3 Q1 Q3 Q1 Q3 Q1 Q3
16∶0/18∶1 a 804.5 → 281.2 716.5 → 281.2 835.5 → 281.2 747.5 → 281.2 729.6 → 281.2
b 804.5 → 255.2 716.5 → 255.2 835.5 → 255.2 747.5 → 255.2 729.6 → 255.2
16∶0/18∶2 a 802.5 → 279.2 714.5 → 279.2 833.5 → 279.2 745.5 → 279.2 727.6 → 279.2
b 802.5 → 255.2 714.5 → 255.2 833.5 → 255.2 745.5 → 255.2 727.6 → 255.2
16∶0/18∶3 a 800.5 → 277.2 712.5 → 277.2 831.5 → 277.2 743.5 → 277.2 725.6 → 277.2
b 800.5 → 255.2 712.5 → 255.2 831.5 → 255.2 743.5 → 255.2 725.6 → 255.2
16∶1/18∶1 a 802.5 → 253.2 714.5 → 253.2 833.5 → 253.2 745.5 → 253.2 727.6 → 253.2
b 802.5 → 281.2 714.5 → 281.2 833.5 → 281.2 745.5 → 281.2 727.6 → 281.2
16∶1/18∶2 a 800.5 → 279.2 712.5 → 279.2 831.5 → 279.2 743.5 → 279.2 725.6 →279.2
b 800.5 → 253.2 712.5 → 253.2 831.5 → 253.2 743.5 → 253.2 725.6 → 253.2
16∶1/18∶3 a 798.5 → 277.2 710.5 → 277.2 829.5 → 277.2 741.5 → 277.2 723.6 →277.2
b 798.5 → 253.2 710.5 → 253.2 829.5 → 253.2 741.5 → 253.2 723.6 → 253.2
18∶0/18∶1 a 832.6 → 281.2 744.6 281.2 863.6 → 281.2 775.6 → 281.2 757.6 → 281.2
b 832.6 → 283.2 744.6 283.2 863.6 → 283.2 775.6 → 283.2 757.6 →283.2
18∶0/18∶2 a 830.6 → 279.2 742.6 → 279.2 861.6 → 279.2 773.6 → 279.2 755.6 → 279.2
b 830.6 → 283.2 742.6 → 283.2 861.6 → 283.2 773.6 → 283.2 755.6 → 283.2
18∶0/18∶3 a 828.5 → 277.2 740.5 → 277.2 859.5 → 277.2 771.5 → 277.2 753.6 → 277.2
b 828.5 → 283.2 740.5 → 283.2 859.5 → 283.2 771.5 → 283.2 753.6 → 283.2
18∶1/18∶1 830.6 → 281.2 742.6 → 281.2 861.6 → 281.2 773.6 → 281.2 755.6 → 281.2
18∶1/18∶2 a 828.5 → 279.2 740.5 → 279.2 859.5 → 279.2 771.5 → 279.2 753.6 → 279.2
b 828.5 → 281.2 740.5 → 281.2 859.5 → 281.2 771.5 → 281.2 753.6 → 281.2
18∶1/18∶3 a 826.5 → 281.2 738.5 → 281.2 857.5 → 281.2 769.5 → 281.2 751.6→ 281.2
b 826.5 → 277.2 738.5 → 277.2 857.5 → 277.2 769.5 → 277.2 751.6 → 277.2
18∶2/18∶2 826.5 → 279.2 738.5 → 279.2 857.5 → 279.2 769.5 → 279.2 751.6 → 279.2
18∶2/18∶3 a 824.5 → 277.2 736.5 → 277.2 855.5 → 277.2 767.5 → 277.2 749.6 → 277.2
b 824.5 → 279.2 736.5 → 279.2 855.5 → 279.2 767.5 → 279.2 749.6 → 279.2
18∶3/18∶3 822.5 → 277.2 734.5 → 277.2 853.5 277.2 765.5 → 277.2 747.6 → 277.2

The list was established from PC, PI and PE enhanced resolution mass spectra. From the spectra the molecular species can be deduced as “carbon number:double bond”. The detailed fatty acid composition of the molecular species consistent with carbon number:double-bond formula can be assayed by transitions parent → product ions after CID of the ester bonds. In bold: m/z detected for PE, PC and PI by enhanced-resolution mass scanning. Underlined: transitions detected by product ion analysis. For PE and PI the parent ions m/z correspond to the [M−H] and for PC it corresponds to [M+HCOO]. In agreement with formula a difference of 2 amu is noted between m/z of PE MRM (negative ionization M−H) and neutral loss of m/z 141 (positive ionization M+H).