| SpectraBase Spectrum ID |
C9lPBudQrma |
| Name |
PE O-16:0_22:5;2O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked oxidized phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
783.541420085 u |
| Formula |
C43H78NO9P |
| InChI |
InChI=1S/C43H78NO9P/c1-3-5-6-7-8-9-10-11-17-20-23-26-29-32-36-50-38-40(39-52-54(48,49)51-37-35-44)53-43(47)34-31-28-25-22-19-16-14-12-13-15-18-21-24-27-30-33-42(46)41(45)4-2/h12-13,16,18-19,21,25,27-28,30,40-42,45-46H,3-11,14-15,17,20,22-24,26,29,31-39,44H2,1-2H3,(H,48,49)/b13-12+,19-16+,21-18+,28-25+,30-27+ |
| InChIKey |
RODBWCVGODDYJH-UOICGLNONA-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 |
CCCCCCCCCCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CC(O)C(O)CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
