| SpectraBase Spectrum ID |
IryvWBSxe06 |
| Name |
PE-Cer 21:1;2O/18:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide phosphoethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
744.578139947 u |
| Formula |
C41H81N2O7P |
| InChI |
InChI=1S/C41H81N2O7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-40(45)39(37-50-51(47,48)49-35-34-42)43-41(46)36-38(44)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h14,16,31,33,38-40,44-45H,3-13,15,17-30,32,34-37,42H2,1-2H3,(H,43,46)(H,47,48)/b16-14-,33-31+ |
| InChIKey |
XDUWAVQWWWTTSY-YSLSWPTBNA-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)CC(O)CCCCCCC\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
