| SpectraBase Spectrum ID |
AZGdEjpfE5L |
| Name |
PE O-18:1_22:6;4O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked oxidized phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
839.531249323 u |
| Formula |
C45H78NO11P |
| InChI |
InChI=1S/C45H78NO11P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-36-54-38-44(39-56-58(52,53)55-37-35-46)57-45(51)34-33-43(50)32-31-42(49)30-25-20-19-24-29-41(48)28-23-18-17-22-27-40(2)47/h10-11,18-20,22-25,27,29-32,40-44,47-50H,3-9,12-17,21,26,28,33-39,46H2,1-2H3,(H,52,53)/b11-10-,20-19+,23-18+,27-22-,29-24-,30-25+,32-31+ |
| InChIKey |
XEHWNQGFCWLJCY-YEZIEURYNA-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)CCC(O)\C=C\C(O)\C=C\C=C\C=C/C(O)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 |
