| SpectraBase Spectrum ID |
73MlXCk8Gtd |
| Name |
PE-Cer 15:3;2O/21:0 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide phosphoethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
684.520625071 u |
| Formula |
C38H73N2O6P |
| InChI |
InChI=1S/C38H73N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-38(42)40-36(35-46-47(43,44)45-34-33-39)37(41)31-29-27-25-23-14-12-10-8-6-4-2/h6,8,14,23,29,31,36-37,41H,3-5,7,9-13,15-22,24-28,30,32-35,39H2,1-2H3,(H,40,42)(H,43,44)/b8-6+,23-14+,31-29+ |
| InChIKey |
MAIWNQKXIRVMLB-ZZVJFGEINA-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 |
CCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(O)(=O)OCCN)C(O)\C=C\CC\C=C\CC\C=C\CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
