| SpectraBase Spectrum ID |
8y6laCE7c2U |
| Name |
PE O-18:1_18:3;O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked oxidized phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
741.530855401 u |
| Formula |
C41H76NO8P |
| InChI |
InChI=1S/C41H76NO8P/c1-3-5-7-8-9-10-11-12-13-14-15-16-20-23-26-30-35-47-37-40(38-49-51(45,46)48-36-34-42)50-41(44)33-29-25-22-19-17-18-21-24-28-32-39(43)31-27-6-4-2/h6,12-13,21,24,27-28,32,39-40,43H,3-5,7-11,14-20,22-23,25-26,29-31,33-38,42H2,1-2H3,(H,45,46)/b13-12-,24-21+,27-6+,32-28+ |
| InChIKey |
GKXYCSNYGJSZNB-FLFZWUKCNA-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 |
CCCCCCCC\C=C/CCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C\C=C\C(O)C\C=C\CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
