| SpectraBase Spectrum ID |
1SNxIIdkyyZ |
| Name |
Cer 21:2;2O/32:2;(2OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide alpha-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
813.757410668 u |
| Formula |
C53H99NO4 |
| InChI |
InChI=1S/C53H99NO4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-52(57)53(58)54-50(49-55)51(56)47-45-43-41-39-37-35-33-20-18-16-14-12-10-8-6-4-2/h22-23,25-26,37,39,45,47,50-52,55-57H,3-21,24,27-36,38,40-44,46,48-49H2,1-2H3,(H,54,58)/b23-22-,26-25-,39-37+,47-45+ |
| InChIKey |
YAUXYFOYZAJFBX-NGBGXUJFNA-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\CC\C=C\C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
