| SpectraBase Spectrum ID |
7FWxo3jj02W |
| Name |
PE-Cer 26:3;2O/22:2;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide phosphoethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
864.672040334 u |
| Formula |
C50H93N2O7P |
| InChI |
InChI=1S/C50H93N2O7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-49(54)48(46-59-60(56,57)58-44-43-51)52-50(55)45-47(53)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h12,14,16,18,24,26,32,34,40,42,47-49,53-54H,3-11,13,15,17,19-23,25,27-31,33,35-39,41,43-46,51H2,1-2H3,(H,52,55)(H,56,57)/b14-12-,18-16-,26-24+,34-32+,42-40+ |
| InChIKey |
IKKXPFCOCYIJAR-GUNZYNJRNA-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\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 |
