Mass Spectrometry Peak Prediction

Show Possible Glycerophospholipid Structures

This interface searches for "bulk" glycerophospholipid structures (i.e. PE(36:0), LPC(16:0),etc)
To search for for discrete glycerophospholipids with defined radyl chains (e.g. PE(16:0/18:1(9Z))) use the "discrete" glycerophospholipid search interface

Enter a tab or space delimited list of m/z and intensity values of precursor ions and specify the intensity threshold (cutoff) and ion type:

Intensity Threshold Mass Tolerance (+/- m/z) +/- 1.0 m/z +/- 0.5 m/z +/- 0.2 m/z +/- 0.1 m/z +/- 0.05 m/z +/- 0.01 m/z +/- 0.005 m/z +/- 0.001 m/z +/- 0.0005 m/z Headgroup Any PC PA PS PE PG PI PIP Ion [M+H]+ [M+K]+ [M+NH4]+ [M+Na]+ [M+2Na-H]+ [M+2K-H]+ [M+H]+,[M+K]+,[M+Na]+ [M+H]+,[M+K]+,[M+Na]+,[M+NH4]+ [M-H]- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral) Limit search to certain chains: All chains Limit search to molecules containing ONLY the checked chains Limit search to molecules containing at least 1 of the checked chains 10:0: 12:0: 14:0: 16:0: 18:0: 20:0: 22:0: 24:0: 26:0: 28:0: 30:0: 32:0: 34:0: 14:1: 16:1: 18:1: 18:2: 18:3: 18:4: 20:1: 20:2: 20:3: 20:4: 20:5: 22:1: 22:2: 22:4: 22:5: 22:6: 24:1: 24:2: 24:3: 24:4: 24:5: 26:1: 26:2: 26:3: 26:4: 26:5: 26:6: 28:1: 28:2: 28:3: 28:4: 28:5: 28:6: 30:1: 30:2: 30:3: 30:4: 30:5: 30:6: 32:1: 32:4: 32:5: 32:6: 34:4: 34:5: 34:6: O-16:0: O-18:0: O-20:0:   P-16:0: P-18:0: P-20:0: 13:0: 15:0: 15:1: 17:0: 17:1: 17:2: 19:0: 21:0: 23:0: 25:0: 25:1: 27:0: 27:1: 27:3: 29:0: 29:2: 29:3: 31:0: 33:0: Check/uncheck all even chains Check/uncheck all odd chains Sort by #Radyl Carbons,#Double Bonds #Double Bonds,#Radyl Carbons Exact Mass Molecular Formula Delta

List of precursor ions and intensities: (tab or space delimited) 496.4773 1.3901e4 520.4013 1627 522.3777 2432 524.4802 6603 675.6826 5799 676.6461 1479 689.6807 3230 701.6923 9697 703.6888 7.3428e4 704.6431 1.7198e4 705.6451 5600 706.6284 2381 717.7772 2282 718.5522 1337 729.7747 5302 730.7498 2651 731.7684 1.2305e4 732.6449 8667 733.7463 2026 734.6209 4952 735.7308 1309 742.7662 1631 744.6719 3156 746.6152 3648

Examples of Abbreviations

The more common acyl chains used to create the virtual database of glycerophospholipids (alkyl/vinyl ethers at sn1 position only):

0:0
10:0
12:0
13:0
14:0
14:1(9Z)
15:0
15:1(9Z)
O-16:0 (alkyl ether)
P-16:0 (plasmalogen)
16:0
16:1(9Z)
17:0
17:1(9Z)
17:2(9Z,12Z)
O-18:0 (alkyl ether)
P-18:0 (plasmalogen)
18:0
18:1(11E)
18:1(9Z)
18:2(9Z,12Z)
18:3(6Z,9Z,12Z)
18:3(9Z,12Z,15Z)
18:4(6Z,9Z,12Z,15Z)
19:0
O-20:0 (alkyl ether)
P-20:0 (plasmalogen)
20:0
20:1(11Z)
20:2(11Z,14Z)
20:3(8Z,11Z,14Z)
20:4(5Z,8Z,11Z,14Z)
20:5(5Z,8Z,11Z,14Z,17Z)
21:0
22:0
22:1(11Z)
22:2(13Z,16Z)
22:4(7Z,10Z,13Z,16Z)
22:6(4Z,7Z,10Z,13Z,16Z,19Z)
23:0
24:0
24:1(15Z)