| SpectraBase Spectrum ID |
BjRMkyynqyW |
| Name |
PE O-18:1_22:6;O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked oxidized phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
791.546505466 u |
| Formula |
C45H78NO8P |
| InChI |
InChI=1S/C45H78NO8P/c1-3-4-5-6-7-8-9-10-11-17-20-23-26-29-32-35-39-51-41-44(42-53-55(49,50)52-40-38-46)54-45(48)37-34-31-28-25-22-19-16-14-12-13-15-18-21-24-27-30-33-36-43(2)47/h10-12,14-15,18-19,22,24,27-28,31,33,36,43-44,47H,3-9,13,16-17,20-21,23,25-26,29-30,32,34-35,37-42,46H2,1-2H3,(H,49,50)/b11-10-,14-12+,18-15+,22-19+,27-24+,31-28+,36-33- |
| InChIKey |
RBAJSCGEGNZRKB-HFDLNWFQNA-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)CC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\C\C=C/C(C)O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
