| SpectraBase Spectrum ID |
Fbmuc8pKMlh |
| Name |
PE O-22:4_15:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
737.535940782 u |
| Formula |
C42H76NO7P |
| InChI |
InChI=1S/C42H76NO7P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43)50-42(44)35-33-31-29-27-25-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-21,41H,3-4,6,8-10,15-16,19,22-40,43H2,1-2H3,(H,45,46)/b7-5-,13-11-,14-12-,18-17-,21-20- |
| InChIKey |
XRHPTFYNJOOHRL-BEBUWKJTNA-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 |
CCCCC\C=C/CCCCCCCC(=O)OC(COCCCCCCCCC\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 |
