N o of obs N o of obs

LipidBlast MS/MS Library statistics - October 2012 Curator: Tobias Kind http://fiehnlab.ucdavis.edu/projects/LipidBlast Number positive MS/MS spectra Number negative MS/MS spectra Total MS/MS spectra Total lipid compound number

Number 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Total

78314 134202 212516 119200

LipidClass Phosphatidylcholines Lysophosphatidylcholines Plasmenylphosphatidylcholines Phosphatidylethanolamines Lysophosphatidylethanolamines Plasmenylphosphatidylethanolamines Phosphatidylserines Sphingomyelines Phosphatidic acids Phosphatidylinositols Phosphatidylglycerols Cardiolipins Ceramide-1-phosphates Sulfatides Gangliosides Monoacylglycerols Diacylglycerols Triacylglycerols Monogalactosyldiacylglycerols Digalactosyldiacylglycerols Sulfoquinovosyldiacylglycerols Diacylated phosphatidylinositol monomannoside Diacylated phosphatidylinositol dimannoside Triacylated phosphatidylinositol dimannoside Tetraacylated phosphatidylinositol dimannoside Diphosphorylated hexaacyl Lipid A All libraries

Short PC lysoPC plasmenyl-PC PE lysoPE plasmenyl-PE PS SM PA PI PG CL CerP ST [glycan]-Cer MG DG TG MGDG DGDG SQDG Ac2PIM1 Ac2PIM2 Ac3PIM2 Ac4PIM2 LipidA-PP

Number MS/MS spectra with different adducts 10952 160 444 16428 240 666 15369 336 16428 5476 5476 50852 336 168 880 148 3528 7920 21904 10952 5476 144 144 1728 20736 15625 212516

Number compounds 5476 80 222 5476 80 222 5123 168 5476 5476 5476 25426 168 168 880 74 1764 2640 5476 5476 5476 144 144 1728 20736 15625 119200

Number MS/MS LIBS 2 2 2 3 3 3 3 2 3 1 1 2 2 1 1 2 2 3 4 2 1 1 1 1 1 1 50

[M+H]+ YES YES YES YES YES YES YES

[M+Na]+ YES YES YES YES YES YES YES

[M+NH4]+ [M-H]-

[M-2H](2-)

[M+NH4-CO]+ [M+Na2-H]+ [M]+

[M-H+Na]+

YES YES YES YES YES

YES

YES YES YES YES YES YES YES

YES

YES YES YES

[M+Li]+

YES YES YES YES

YES

YES

YES

YES YES YES YES YES YES YES YES YES YES YES

YES

No neg MS/MS 0 0 0 5476 80 222 5123 0 5476 5476 5476 50852 168 168 880 0 0 0 5476 5476 5476 144 144 1728 20736 15625 134202

No pos MS/MS 10952 160 444 10952 160 444 10246 336 10952 0 0 0 168 0 0 148 3528 7920 16428 5476 0 0 0 0 0 0 78314

LipidBlast v30 LipidBlast positive 24 000

35 000

22 000

30 000

20 000 18 000

25 000

14 000

N o of obs

N o of obs

16 000

12 000 10 000

20 000

15 000

80 00

10 000

60 00 40 00

50 00 20 00 0 0

10 0

20 0

30 0

40 0

50 0

60 0

70 0

80 0

90 0

10 00

11 00

12 00

13 00

0

14 00

1

2

3

4

P re c u rs o r m /z

5

6

7

8

N um P eaks

LipidBlast negative 70 000

22 000 20 000

60 000 18 000 16 000

50 000

40 000

N o of obs

N o of obs

14 000

30 000

12 000 10 000 80 00

20 000

60 00 40 00

10 000 20 00 0

0 -50 0

0

50 0

10 00

15 00 P rec urs o r m /z

20 00

25 00

30 00

35 00

1

2

3

4

5

6

7

8 Num P ea ks

9

10

11

12

13

14

15

neg LIBS pos LIBS Check Check 0 2 10952 TRUE 0 2 160 TRUE 0 2 444 TRUE 1 2 16428 TRUE 1 2 240 TRUE 1 2 666 TRUE 1 2 15369 TRUE 0 2 336 TRUE 1 2 16428 TRUE 1 0 5476 TRUE 1 0 5476 TRUE 2 0 50852 TRUE 1 1 336 TRUE 1 0 168 TRUE 1 0 880 TRUE 0 2 148 TRUE 0 2 3528 TRUE 0 3 7920 TRUE 1 3 21904 TRUE 1 1 10952 TRUE 1 0 5476 TRUE 1 0 144 TRUE 1 0 144 TRUE 1 0 1728 TRUE 1 0 20736 TRUE 1 0 15625 TRUE 20 30