| SpectraBase Spectrum ID |
4xPYqccNA7l |
| Name |
PE-Cer 25:1;2O/26:1 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide phosphoethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
896.771026101 u |
| Formula |
C53H105N2O6P |
| InChI |
InChI=1S/C53H105N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-29-31-33-35-37-39-41-43-45-47-53(57)55-51(50-61-62(58,59)60-49-48-54)52(56)46-44-42-40-38-36-34-32-30-28-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,44,46,51-52,56H,3-20,22,24-43,45,47-50,54H2,1-2H3,(H,55,57)(H,58,59)/b23-21-,46-44+ |
| InChIKey |
CAQZOQXKJKGVEE-XGMDHZNWNA-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 |
CCCCCCCCCCCCCCCCCCCC\C=C\C(O)C(COP(O)(=O)OCCN)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
