SpectraBase Spectrum ID |
4g35rzFK5Hd |
Name |
PE-Cer 22:1;2O/26:1 |
Classification |
Sphingolipids [SP] |
Comments |
Ceramide phosphoethanolamine |
Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
854.724075908 u |
Formula |
C50H99N2O6P |
InChI |
InChI=1S/C50H99N2O6P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42-44-50(54)52-48(47-58-59(55,56)57-46-45-51)49(53)43-41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h21-22,41,43,48-49,53H,3-20,23-40,42,44-47,51H2,1-2H3,(H,52,54)(H,55,56)/b22-21-,43-41+ |
InChIKey |
AQUNPZAWYQIBIO-XGWXXYASNA-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 |
CCCCCCCCCCCCCCCCC\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 |