| SpectraBase Spectrum ID |
7uwdPsk3HJF |
| Name |
Cer 21:1;2O/18:1;O(FA 17:0) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
873.814925544 u |
| Formula |
C56H107NO5 |
| InChI |
InChI=1S/C56H107NO5/c1-3-5-7-9-11-13-15-17-19-21-24-28-32-36-40-44-48-54(59)53(52-58)57-55(60)49-45-41-37-33-29-25-22-20-23-27-31-35-39-43-47-51-62-56(61)50-46-42-38-34-30-26-18-16-14-12-10-8-6-4-2/h23,27,44,48,53-54,58-59H,3-22,24-26,28-43,45-47,49-52H2,1-2H3,(H,57,60)/b27-23-,48-44+ |
| InChIKey |
LZGIFEFAKFFHQH-RMONGBEANA-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+CH3COO]- |
| SMILES |
CCCCCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CCCCCCCCC\C=C/CCCCCCOC(=O)CCCCCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
