| SpectraBase Spectrum ID |
A64H9EsRKMC |
| Name |
PE-Cer 21:2;2O/22:2;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide phosphoethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
796.609440076 u |
| Formula |
C45H85N2O7P |
| InChI |
InChI=1S/C45H85N2O7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-42(48)40-45(50)47-43(41-54-55(51,52)53-39-38-46)44(49)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,15,17,27,29,35,37,42-44,48-49H,3-10,12,14,16,18-26,28,30-34,36,38-41,46H2,1-2H3,(H,47,50)(H,51,52)/b13-11-,17-15-,29-27+,37-35+ |
| InChIKey |
WAAQURKVPOZQMY-HAPORWMKNA-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 |
CCCCCCCCCCCC\C=C\CC\C=C\C(O)C(COP(O)(=O)OCCN)NC(=O)CC(O)CCCCCCCCCC\C=C/C=C\CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
