| SpectraBase Spectrum ID |
DK0RLVqDQpc |
| Name |
PE-Cer 23:2;2O/22:2;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide phosphoethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
824.640740205 u |
| Formula |
C47H89N2O7P |
| InChI |
InChI=1S/C47H89N2O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(51)45(43-56-57(53,54)55-41-40-48)49-47(52)42-44(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,16,18,29,31,37,39,44-46,50-51H,3-11,13,15,17,19-28,30,32-36,38,40-43,48H2,1-2H3,(H,49,52)(H,53,54)/b14-12-,18-16-,31-29+,39-37+ |
| InChIKey |
KIJZAWUZQIBOCT-GYXMSTGLNA-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 |
CCCCCCCCCCCCCC\C=C\CC\C=C\C(O)C(COP(O)(=O)OCCN)NC(=O)CC(O)CCCCCCCCCC\C=C/C=C\CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
