| SpectraBase Spectrum ID |
I8xXcWqgrll |
| Name |
PE O-27:0_18:5 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
849.661141297 u |
| Formula |
C50H92NO7P |
| InChI |
InChI=1S/C50H92NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-45-55-47-49(48-57-59(53,54)56-46-44-51)58-50(52)43-41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,29,33,35,39,41,49H,3-5,7,9-11,13,15-17,19-28,30-32,34,36-38,40,42-48,51H2,1-2H3,(H,53,54)/b8-6-,14-12-,29-18-,35-33-,41-39- |
| InChIKey |
JVQOEHSXJLJQCK-XDNZESAXNA-N |
| Ion Polarity |
P |
| 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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)C\C=C/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 |
