| SpectraBase Spectrum ID |
CdQG6krNQ8T |
| Name |
PE-Cer 13:0;2O/16:4 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide phosphoethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
584.395424555 u |
| Formula |
C31H57N2O6P |
| InChI |
InChI=1S/C31H57N2O6P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-31(35)33-29(28-39-40(36,37)38-27-26-32)30(34)24-22-20-18-12-10-8-6-4-2/h5,7,11,13,15-16,19,21,29-30,34H,3-4,6,8-10,12,14,17-18,20,22-28,32H2,1-2H3,(H,33,35)(H,36,37)/b7-5-,13-11-,16-15-,21-19- |
| InChIKey |
QVEKBKTUJQGWOL-GDNDVVBJNA-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/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
