| SpectraBase Spectrum ID |
CVPs9QiSwnJ |
| Name |
PE-Cer 21:0;2O/16:4 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide phosphoethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
696.520625071 u |
| Formula |
C39H73N2O6P |
| InChI |
InChI=1S/C39H73N2O6P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-40)41-39(43)33-31-29-27-25-23-20-16-14-12-10-8-6-4-2/h6,8,12,14,20,23,27,29,37-38,42H,3-5,7,9-11,13,15-19,21-22,24-26,28,30-36,40H2,1-2H3,(H,41,43)(H,44,45)/b8-6-,14-12-,23-20-,29-27- |
| InChIKey |
HQAROLYTLMYUPP-YHFXDMAONA-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 |
CCCCCCCCCCCCCCCCCCC(O)C(COP(O)(=O)OCCN)NC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
