| SpectraBase Spectrum ID |
9G0HeH8byZ2 |
| Name |
PE O-20:1_28:7 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Ether-linked phosphatidylethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
885.661141297 u |
| Formula |
C53H92NO7P |
| InChI |
InChI=1S/C53H92NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-53(55)61-52(51-60-62(56,57)59-49-47-54)50-58-48-45-43-41-39-37-35-33-31-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23-24,26-27,29-30,34,36,52H,3-4,6,8-10,12,14-16,21-22,25,28,31-33,35,37-51,54H2,1-2H3,(H,56,57)/b7-5-,13-11-,19-17-,20-18-,24-23-,27-26-,30-29-,36-34- |
| InChIKey |
RBFHMVPGMJMQIM-GGBGKOAONA-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 |
CCCCCCCC\C=C/CCCCCCCCCCOCC(COP(O)(=O)OCCN)OC(=O)CCCCC\C=C/C\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 |
