| SpectraBase Spectrum ID |
252wNYgMbp2 |
| Name |
PE O-18:4_21:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
765.567240911 u |
| Formula |
C44H80NO7P |
| InChI |
InChI=1S/C44H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45)41-49-39-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18-21,26,28,43H,3-5,7,9-11,13,15-17,22-25,27,29-42,45H2,1-2H3,(H,47,48)/b8-6-,14-12-,20-18-,21-19-,28-26- |
| InChIKey |
BIABLMQHARMWTJ-WFRGXPDMNA-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 |
CCCCCCCCC\C=C/CCCCCCCCCC(=O)OC(COCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)OCCN |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
