| SpectraBase Spectrum ID |
EzkrVLK4UlX |
| Name |
PE O-18:1_20:5;2O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked oxidized phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
781.525770020 u |
| Formula |
C43H76NO9P |
| InChI |
InChI=1S/C43H76NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-24-28-36-50-38-42(39-52-54(48,49)51-37-35-44)53-43(47)34-29-33-41(46)32-27-23-22-26-31-40(45)30-25-21-10-8-6-4-2/h6,8,14-15,21-23,25-27,31-32,40-42,45-46H,3-5,7,9-13,16-20,24,28-30,33-39,44H2,1-2H3,(H,48,49)/b8-6-,15-14-,23-22-,25-21-,31-26+,32-27+ |
| InChIKey |
MKCVBJVGMWSHJT-YDVBBWFJNA-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)CCCC(O)\C=C\C=C/C=C/C(O)C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
