PLs indicated by PCA as the most significant features in terms of discrimination between farmed and wild samples of S. aurata, identified by HILIC-ESI-FTMS/MS analysis of their lipid extracts in positive ion or negative ion mode
| Experimental m/z | Adduct | Speciesa | Molecular formula |
|---|---|---|---|
| LPLs | |||
| 520.3395 | [M+H]+ | LPC 0:0/18:2 | [C26H51NO7P]+ |
| 522.3551 | [M+H]+ | LPC 0:0/18:1 | [C26H53NO7P]+ |
| 568.3393 | [M+H]+ | LPC 0:0/22:6 | [C30H51NO7P]+ |
| 570.3552 | [M+H]+ | LPC 0:0/22:5 | [C30H53NO7P]+ |
| 524.2754 | [M+Na]+ | LPE 0:0/20:4 | [C25H44NO7PNa]+ |
| 526.2933 | [M+H]+ | LPE 0:0/22:6 | [C27H45NO7P]+ |
| PEs and PCs | |||
| 786.5080 | [M-H]– | PE 18:2/22:6 PE 20:4/20:4 | [C45H73NO8P]– |
| 768.5547 | [M-CH3]– | PC 18:1/18:2 | [C43H79NO8P]– |
| 770.5704 | [M-CH3]– | PC 18:1/18:1 PC 18:0/18:2 | [C43H81NO8P]– |
| 814.5392 | [M-CH3]– | PC 18:2/22:6 PC 20:4/20:4 | [C47H77NO8P]– |
| 816.5547 | [M-CH3]– | PC 18:1/22:6 | [C47H79NO8P]– |
| 838.5392 | [M-CH3]– | PC 22:6/20:4 | [C49H77NO8P]– |
| Plasmenyl/plasmanyl-PLs | |||
| 702.5437 | [M+H]+ | PE exhibiting ether bonds (PE P-)16:0/18:1 PE P-18:0/16:1 | [C39H77NO7P]+ |
| 724.5276 | [M+H]+ | PE P-18:2/18:2 | [C41H75NO7P]+ |
| 748.5278 | [M+H]+ | PE P-16:0/22:6 | [C43H75NO7P]+ |
| 776.5583 | [M+H]+ | PE P-18:0/22:6 PE P-18:1/22:5 | [C45H79NO7P]+ |
| 774.5428 | [M-CH3]– | PC O-16:1_22:6 | [C45H77NO7P]– |
| SMs | |||
| 769.6214 | [M-CH3]– | SM d16:1/24:1 SM d18:1/22:1 | [C44H86N2O6P]– |
| 783.6269 | [M-CH3]– | SM d17:1/24:1 SM d18:1/23:1 | [C45H90N2O6P]– |
a The acyl chain composition is indicated by the number of carbon atoms in the acyl chain followed by a colon and the number of double bonds (e.g., C:D). The use of a separator _ means that the location of fatty acyl chains on the glycerol sn-positions is unknown