Table 2.
Ions identified by PLS-DA analysis in the groups
| Group | Mass (m/z) | Lipid Subclass | Formula | Adduct | Error (ppm) | Identification |
|---|---|---|---|---|---|---|
| control | 851.3683* | not identified | ||||
| 852.4727* | PS(18:3(6Z,9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) | C46H72NO10P | M + Na | 7,5691 | SimLipid | |
| PS(18:3(9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) | ||||||
| PS(20:4(5Z,8Z,11Z,14Z)/20:5(5Z,8Z,11Z,14Z,17Z)) | ||||||
| PS(20:5(5Z,8Z,11Z,14Z,17Z)/20:4(5Z,8Z,11Z,14Z)) | ||||||
| PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:3(6Z,9Z,12Z)) | ||||||
| PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:3(9Z,12Z,15Z)) | ||||||
| 846.5036* | PE(18:0/22:6(4Z,7Z,10Z,12E,16Z,19Z)(14OH)) | C45H78NO9P | M + K | 1,8048 | SimLipid | |
| 847.4979* | PG(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z)) | C45H77O10P | M + K | 10,3324 | SimLipid | |
| PG(19:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)) | ||||||
| PG(20:5(5Z,8Z,11Z,14Z,17Z)/19:1(9Z)) | ||||||
| PG(22:4(7Z,10Z,13Z,16Z)/17:2(9Z,12Z)) | ||||||
| PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/17:0) | ||||||
| PG(17:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) | ||||||
| 853.4787* | PI(12:0/22:4(7Z,10Z,13Z,16Z)) | C43H75O13P | M + Na | 6,5584 | SimLipid | |
| PI(14:1(9Z)/20:3(8Z,11Z,14Z)) | ||||||
| PI(16:1(9Z)/18:3(6Z,9Z,12Z)) | ||||||
| PI(16:1(9Z)/18:3(9Z,12Z,15Z)) | ||||||
| PI(18:3(6Z,9Z,12Z)/16:1(9Z)) | ||||||
| PI(18:3(9Z,12Z,15Z)/16:1(9Z)) | ||||||
| PI(18:4(6Z,9Z,12Z,15Z)/16:0) | ||||||
| PI(20:3(8Z,11Z,14Z)/14:1(9Z)) | ||||||
| PI(20:4(5Z,8Z,11Z,14Z)/14:0) | ||||||
| PI(22:4(7Z,10Z,13Z,16Z)/12:0) | ||||||
| PI(17:2(9Z,12Z)/17:2(9Z,12Z)) | ||||||
| PI(16:0/18:4(6Z,9Z,12Z,15Z)) | ||||||
| PI(14:0/20:4(5Z,8Z,11Z,14Z)) | ||||||
| PCOS | 703.5517 | Sphingolipid | C39H79N2O6P | M + H | MS/MS | |
| 704.5618* | PC(O-16:0/15:1(9Z)) | C39H78NO7P | M + H | 3,3834 | SimLipid | |
| PC(P-16:0/15:0) | ||||||
| PC(P-18:0/13:0) | ||||||
| 758.4481a | PC | C40H72NO8P | M + CH3OH + H | MS/MS | ||
| HR | 702.5274 | PC | C38H72NO8P | M + H | MS/MS | |
| 909.6501 | PC | C52H94NO8P | M + NH4 | MS/MS | ||
| 782.5998 | PC | C44H80NO8P | M + H | MS/MS | ||
| 908.5482 | PC | C50H96NO8P | M + K | MS/MS | ||
| 730.5513a | PE | C38H68NO8P | M + CH3OH + H | MS/MS | ||
| 936.5073a | PC | C52H100NO8P | M + K | MS/MS | ||
| 786.6367* | PE(O-18:0/22:2(13Z,16Z)) | C45H88NO7P | M + H | 0,5313 | SimLipid | |
| PE(O-20:0/20:2(11Z,14Z)) | ||||||
| PE(P-18:0/22:1(11Z)) | ||||||
| PE(P-20:0/20:1(11Z)) |
* molecule identified by SimLipid, considering an error of mass less than 50 ppm
a molecule with mass changes due to the MS/MS experiment
PS phosphatidylserine, PE phosphatidyletanolamine, PG phosphatidylglycerol, PI phosphatidylinositol, PC phosphatidylcholines