| SpectraBase Spectrum ID |
8IKr0w4zsHq |
| Name |
PE O-28:7_18:1 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
857.629841169 u |
| Formula |
C51H88NO7P |
| InChI |
InChI=1S/C51H88NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-46-56-48-50(49-58-60(54,55)57-47-45-52)59-51(53)44-42-40-38-36-34-32-30-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-22,24-25,27-28,30-31,33,50H,3-4,6,8-10,12,14-16,20,23,26,29,32,34-49,52H2,1-2H3,(H,54,55)/b7-5-,13-11-,19-17-,22-21-,25-24-,28-27-,30-18-,33-31- |
| InChIKey |
PVLBZPZJNLGSQN-AGHNKRHFNA-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 |
CCCCCCCC\C=C/CCCCCCCC(=O)OC(COCCCCCC\C=C/C\C=C/C\C=C/C\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 |
