Table 1.
List of detected ions with putative identifications. Elemental compositions were determined based on mass measurement accuracy (MMA) and spectral accuracy using MS1 data.
| Experimental m/z | Theoretical m/z | Adduct | Formula | Potential ID | MMA [ppm] |
|---|---|---|---|---|---|
| 369.3515 | 369.3516 | H+-H2O | C27H46O | Cholesterol | −0.27 |
| 464.3137 | 464.3136 | H+-H2O | C23H48NO7P | LysoPC (15:0) | 0.22 |
| 478.3289 | 478.3292 | H+-H2O | C24H50NO7P | LysoPC (16:0) | −0.63 |
| 617.5148 | 617.5140 | H+ | C39H68O5 | DG (36:4) | 1.30 |
| 667.5299 | 667.5296 | H+ | C43H70O5 | DG (40:7) | 0.45 |
| 683.4650 | 683.4646 | Na+ | C43H64O5 | DG (40:10) | 0.59 |
| 697.4797 | 697.4803 | H+- N(CH3)3 | C42H78NO8P | PC (34:3) | −0.86 |
| 703.5735 | 703.5749 | H+ | C39H79N2O6P | SM (d34:1) | −1.99 |
| 706.5391 | 706.5381 | H+ | C38H76NO8P | PC (30:0) | 1.42 |
| 718.5375 | 718.5381 | H+ | C39H76NO8P | PE (34:1) | −0.84 |
| 720.5542 | 720.5538 | H+ | C39H78NO8P | PE (34:0) | 0.56 |
| 724.5261 | 724.5252 | Na+ | C39H76NO7P | PE (P-34:1); PE (O-34:2) | 1.24 |
| 730.5397 | 730.5381 | H+ | C40H76NO8P | PC (32:2) | 2.19 |
| 732.5547 | 732.5538 | H+ | C40H78NO8P | PC (32:1) | 1.23 |
| 734.5716 | 734.5723 | NH4+ | C47H72O5 | DG (44:10) | −0.95 |
| 740.5230 | 740.5225 | H+ | C41H74NO8P | PE (36:4) | 0.68 |
| 744.5547 | 744.5538 | H+ | C41H78NO8P | PE (36:2) | 1.21 |
| 746.5703 | 746.5694 | H+ | C41H80NO8P | PE (36:1) | 1.21 |
| 746.6053 | 746.6053 | H+ | C42H84NO7P | PC (P-34:0); PC (O-34:1) | 0.00 |
| 750.5413 | 750.5408 | Na+ | C41H78NO7P | PE (P-36:2); PE (O-36:3) | 0.67 |
| 752.5579 | 752.5589 | H+ | C43H78NO7P | PE (P-38:4); PE (O-38:5) | −1.33 |
| 756.5527 | 756.5514 756.5538 |
Na+ H+ |
C40H80NO8P C42H78NO8P |
PC (32:0) PC (34:3) |
1.72 −1.45 |
| 758.5689 | 758.5694 | H+ | C42H80NO8P | PC (34:2) | −0.66 |
| 760.5858 | 760.5851 | H+ | C42H82NO8P | PC (34:1) | 0.92 |
| 762.5080 | 762.5068 | H+ | C43H72NO8P | PE (38:7) | 1.57 |
| 764.5224 | 764.5225 | H+ | C43H74NO8P | PE (38:6) | −0.13 |
| 772.5856 | 772.5851 | H+ | C43H82NO8P | PE (38:2) | 0.65 |
| 774.6011 | 774.6007 | H+ | C43H84NO8P | PE (38:1) | 0.52 |
| 780.5526 | 780.5538 | H+ | C44H78NO8P | PC (36:5) | −1.54 |
| 782.5693 | 782.5694 | H+ | C44H80NO8P | PC (36:4) | −0.13 |
| 786.5994 | 786.6007 | H+ | C44H84NO8P | PC (36:2) | −1.65 |
| 788.5191 | 788.5201 | Na+ | C43H76NO8P | PE (38:5) | −1.27 |
| 788.6175 | 788.6164 | H+ | C44H86NO8P | PC (36:1) | 1.39 |
| 790.5350 | 790.5357 | Na+ | C43H78NO8P | PE (38:4) | −0.89 |
| 794.5695 | 794.5694 | H+ | C45H80NO8P | PE (40:5) | 0.13 |
| 794.6073 | 794.6058 | H+ | C46H84NO7P | PC (P-38:4); PC (O-38:5) | 1.89 |
| 796.5869 | 796.5851 | H+ | C45H82NO8P | PE (40:4) | 2.26 |
| 804.5550 | 804.5538 | H+ | C46H78NO8P | PC (38:7) | 1.49 |
| 806.5711 | 806.5694 | H+ | C46H80NO8P | PC (38:6) | 2.11 |
| 808.5871 | 808.5851 | H+ | C46H82NO8P | PC (38:5) | 2.47 |
| 810.6011 | 810.6007 | H+ | C46H84NO8P | PC (38:4) | 0.49 |
| 830.5681 | 830.5694 | H+ | C48H80NO8P | PC (40:8) | −1.57 |
| 832.5869 | 832.5851 | H+ | C48H82NO8P | PC (40:7) | 2.16 |
| 834.6024 | 834.6007 | H+ | C48H84NO8P | PC (40:6) | 2.04 |
| 858.6001 | 858.6007 | H+ | C50H84NO8P | PC (42:8) | −0.70 |
PC = Phosphatidylcholine, DG = Diglyceride, SM = Sphingomyelin, PE = Phosphatidylethanolamine.