| SpectraBase Spectrum ID |
4wcX5pXjr9M |
| Name |
PE-Cer 13:2;2O/24:1;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide phosphoethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
714.531189754 u |
| Formula |
C39H75N2O7P |
| InChI |
InChI=1S/C39H75N2O7P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-36(42)34-39(44)41-37(35-48-49(45,46)47-33-32-40)38(43)31-29-27-25-12-10-8-6-4-2/h10,12,19-20,29,31,36-38,42-43H,3-9,11,13-18,21-28,30,32-35,40H2,1-2H3,(H,41,44)(H,45,46)/b12-10+,20-19-,31-29+ |
| InChIKey |
QZNRRBNOTRHXFE-LNRWNZRNNA-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 |
CCCCCCCCCCCC\C=C/CCCCCCCC(O)CC(=O)NC(COP(O)(=O)OCCN)C(O)\C=C\CC\C=C\CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
