| SpectraBase Spectrum ID |
2C0z1NTUNFK |
| Name |
PE-Cer 16:3;2O/18:2;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide phosphoethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
668.452939432 u |
| Formula |
C36H65N2O7P |
| InChI |
InChI=1S/C36H65N2O7P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-33(39)31-36(41)38-34(32-45-46(42,43)44-30-29-37)35(40)28-26-24-22-20-17-14-12-10-8-6-4-2/h8,10-11,13,15-17,20,26,28,33-35,39-40H,3-7,9,12,14,18-19,21-25,27,29-32,37H2,1-2H3,(H,38,41)(H,42,43)/b10-8+,13-11-,16-15-,20-17+,28-26+ |
| InChIKey |
MCEXSUXTRMEKNM-CREFEKMTNA-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 |
CCCCC\C=C/C=C\CCCCCCC(O)CC(=O)NC(COP(O)(=O)OCCN)C(O)\C=C\CC\C=C\CC\C=C\CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
