| SpectraBase Spectrum ID |
4K1Lq0SsfuY |
| Name |
PE O-18:1_20:6;O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked oxidized phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
763.515205337 u |
| Formula |
C43H74NO8P |
| InChI |
InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-36-48-38-40(39-50-53(46,47)49-37-35-44)51-43(45)34-31-33-42-41(52-42)32-29-27-25-23-21-16-14-12-10-8-6-4-2/h6,8,12,14,17-18,21,23,25,27,29,32,40-42H,3-5,7,9-11,13,15-16,19-20,22,24,26,28,30-31,33-39,44H2,1-2H3,(H,46,47)/b8-6-,14-12-,18-17-,23-21-,27-25+,32-29+ |
| InChIKey |
JZIMXQGFGVJAMZ-BDAPECMKNA-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)CCCC1OC1\C=C\C=C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
