| SpectraBase Spectrum ID |
G8e62RdjAdP |
| Name |
PE-Cer 22:2;2O/22:2;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide phosphoethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
810.625090140 u |
| Formula |
C46H87N2O7P |
| InChI |
InChI=1S/C46H87N2O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(49)41-46(51)48-44(42-55-56(52,53)54-40-39-47)45(50)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,15,17,28,30,36,38,43-45,49-50H,3-10,12,14,16,18-27,29,31-35,37,39-42,47H2,1-2H3,(H,48,51)(H,52,53)/b13-11-,17-15-,30-28+,38-36+ |
| InChIKey |
HJVPSJGVISVWOE-VMEMKOIPNA-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 |
CCCCCCCCCCCCC\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 |
