| SpectraBase Spectrum ID |
LgsfR1YHA4y |
| Name |
PE O-26:1_16:3 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
809.629841169 u |
| Formula |
C47H88NO7P |
| InChI |
InChI=1S/C47H88NO7P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-42-52-44-46(45-54-56(50,51)53-43-41-48)55-47(49)40-38-36-34-32-30-28-16-14-12-10-8-6-4-2/h6,8,12,14,19-20,28,30,46H,3-5,7,9-11,13,15-18,21-27,29,31-45,48H2,1-2H3,(H,50,51)/b8-6-,14-12-,20-19-,30-28- |
| InChIKey |
JKMIRTOQEQXMLL-RYYXNYHGNA-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 |
CCCCCCCCCC\C=C/CCCCCCCCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCC\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 |
