| SpectraBase Spectrum ID |
AXxRLRclVmw |
| Name |
PE O-16:0_20:3;4O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked oxidized phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
791.531249323 u |
| Formula |
C41H78NO11P |
| InChI |
InChI=1S/C41H78NO11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-19-23-30-49-33-36(34-51-54(47,48)50-31-29-42)52-40(45)26-22-18-17-21-25-37-38(44)32-41(46)53-39(37)28-27-35(43)24-20-6-4-2/h17,21,27-28,35-39,41,43-44,46H,3-16,18-20,22-26,29-34,42H2,1-2H3,(H,47,48)/b21-17-,28-27+ |
| InChIKey |
FYTSGRHKVVPHER-DVOXDFKNNA-N |
| Ion Polarity |
N |
| Literature Reference |
Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI |
https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion |
[M-H]- |
| SMILES |
CCCCCCCCCCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/CC1C(O)CC(O)OC1\C=C\C(O)CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
