| SpectraBase Spectrum ID |
1bQ4gPw6B4T |
| Name |
PE-Cer 13:0;2O/22:6 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide phosphoethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
664.458024813 u |
| Formula |
C37H65N2O6P |
| InChI |
InChI=1S/C37H65N2O6P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-31-37(41)39-35(34-45-46(42,43)44-33-32-38)36(40)30-28-26-24-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,21-22,25,27,35-36,40H,3-4,6,8-10,12,14,17,20,23-24,26,28-34,38H2,1-2H3,(H,39,41)(H,42,43)/b7-5-,13-11-,16-15-,19-18-,22-21-,27-25- |
| InChIKey |
LMCMQDHQPSYVCQ-RKSWIJSONA-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 |
CCCCCCCCCCC(O)C(COP(O)(=O)OCCN)NC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
