| SpectraBase Spectrum ID |
DvQFtcCYueY |
| Name |
PE O-20:4_26:6 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
853.598541040 u |
| Formula |
C51H84NO7P |
| InChI |
InChI=1S/C51H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-44-51(53)59-50(49-58-60(54,55)57-47-45-52)48-56-46-43-41-39-37-35-33-31-29-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-24,26-27,29-32,50H,3-4,9-10,15-16,21-22,25,28,33-49,52H2,1-2H3,(H,54,55)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-23-,27-26-,31-29-,32-30- |
| InChIKey |
AXEDIXROQCNHOQ-CIRFFFCNNA-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 |
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\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 |
