| SpectraBase Spectrum ID |
IqeTZUCpygw |
| Name |
PE-Cer 17:0;2O/26:0;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide phosphoethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
804.672040334 u |
| Formula |
C45H93N2O7P |
| InChI |
InChI=1S/C45H93N2O7P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-42(48)40-45(50)47-43(41-54-55(51,52)53-39-38-46)44(49)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h42-44,48-49H,3-41,46H2,1-2H3,(H,47,50)(H,51,52) |
| InChIKey |
MVYKLNSQHOQSAK-UHFFFAOYNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(COP(O)(=O)OCCN)C(O)CCCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
