| SpectraBase Spectrum ID |
Ias79qIPTER |
| Name |
PE O-21:2_24:3 |
| 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/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51)47-55-45-42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2/h14-17,20-23,25,27,49H,3-13,18-19,24,26,28-48,51H2,1-2H3,(H,53,54)/b16-14-,17-15-,22-20-,23-21-,27-25- |
| InChIKey |
SMIADBCAETUQQA-DUHPSDCQNA-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 |
CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC(COCCCCCCCCCC\C=C/C\C=C/CCCCCC)COP(O)(=O)OCCN |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
