| SpectraBase Spectrum ID |
HgPTI3Q2EeD |
| Name |
PE O-18:0_22:5;2O |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked oxidized phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
811.572720213 u |
| Formula |
C45H82NO9P |
| InChI |
InChI=1S/C45H82NO9P/c1-3-5-6-7-8-9-10-11-12-16-19-22-25-28-31-34-38-52-40-42(41-54-56(50,51)53-39-37-46)55-45(49)36-33-30-27-24-21-18-15-13-14-17-20-23-26-29-32-35-44(48)43(47)4-2/h13-14,18,20-21,23,27,29-30,32,42-44,47-48H,3-12,15-17,19,22,24-26,28,31,33-41,46H2,1-2H3,(H,50,51)/b14-13+,21-18+,23-20+,30-27+,32-29+ |
| InChIKey |
KTJJEYTYLBSAPP-NLQHZASQNA-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 |
CCCCCCCCCCCCCCCCCCOCC(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 |
