| SpectraBase Spectrum ID |
AjcpmMD2qU2 |
| Name |
Cer 21:0;2O/16:1;O(FA 18:0) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified omega-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
861.814925544 u |
| Formula |
C55H107NO5 |
| InChI |
InChI=1S/C55H107NO5/c1-3-5-7-9-11-13-15-17-19-21-23-27-31-35-39-43-47-53(58)52(51-57)56-54(59)48-44-40-36-32-28-24-22-26-30-34-38-42-46-50-61-55(60)49-45-41-37-33-29-25-20-18-16-14-12-10-8-6-4-2/h24,28,52-53,57-58H,3-23,25-27,29-51H2,1-2H3,(H,56,59)/b28-24- |
| InChIKey |
KEKFURXDMNNDLD-COOPMVRXNA-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 |
CCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CCCCC\C=C/CCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
