| SpectraBase Spectrum ID |
1oejGSk9C9u |
| Name |
PE O-27:0_22:3 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
909.755041684 u |
| Formula |
C54H104NO7P |
| InChI |
InChI=1S/C54H104NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-44-46-49-59-51-53(52-61-63(57,58)60-50-48-55)62-54(56)47-45-43-41-39-37-35-33-31-29-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,29,31,53H,3-11,13,15-17,19,21-28,30,32-52,55H2,1-2H3,(H,57,58)/b14-12-,20-18-,31-29- |
| InChIKey |
LFKBRKHRDJPSPL-FWWHYYSGNA-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)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
