| SpectraBase Spectrum ID |
5RUQlZnUmKr |
| Name |
Cer 16:0;2O/16:2;(3OH)(FA 21:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
827.736675222 u |
| Formula |
C53H97NO5 |
| InChI |
InChI=1S/C53H97NO5/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-31-34-37-40-43-46-53(58)59-49(44-41-38-35-32-29-20-17-14-11-8-5-2)47-52(57)54-50(48-55)51(56)45-42-39-36-33-30-21-18-15-12-9-6-3/h24-27,32,35,41,44,49-51,55-56H,4-23,28-31,33-34,36-40,42-43,45-48H2,1-3H3,(H,54,57)/b25-24+,27-26+,35-32-,44-41+ |
| InChIKey |
CTPUHAHAZFDQMW-HSIYJMRKNA-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+HCOO]- |
| SMILES |
CCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(OC(=O)CCCCCCC\C=C\C=C\CCCCCCCCC)\C=C\C\C=C/CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
