| SpectraBase Spectrum ID |
IRO9tWxoIOS |
| Name |
PE-Cer 21:1;2O/26:1 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide phosphoethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
840.708425843 u |
| Formula |
C49H97N2O6P |
| InChI |
InChI=1S/C49H97N2O6P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-49(53)51-47(46-57-58(54,55)56-45-44-50)48(52)42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h21-22,40,42,47-48,52H,3-20,23-39,41,43-46,50H2,1-2H3,(H,51,53)(H,54,55)/b22-21-,42-40+ |
| InChIKey |
RRWCBCBLOFBXBS-KLVSHEKPNA-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 |
CCCCCCCCCCCCCCCC\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 |
