| SpectraBase Spectrum ID |
9NkBiP7W56X |
| Name |
PE O-18:1_18:1;2O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked oxidized phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
761.557070149 u |
| Formula |
C41H80NO9P |
| InChI |
InChI=1S/C41H80NO9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-19-22-25-29-34-48-36-38(37-50-52(46,47)49-35-33-42)51-41(45)32-28-24-21-18-17-20-23-27-31-40(44)39(43)30-26-6-4-2/h12-13,23,27,38-40,43-44H,3-11,14-22,24-26,28-37,42H2,1-2H3,(H,46,47)/b13-12-,27-23- |
| InChIKey |
VXZJAOSTCPPADF-UTCQIIBKNA-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/CC(O)C(O)CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
