| SpectraBase Spectrum ID |
9MkPQNYzwc2 |
| Name |
Cer 14:1;2O/18:1;O(FA 21:0) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
831.767975351 u |
| Formula |
C53H101NO5 |
| InChI |
InChI=1S/C53H101NO5/c1-3-5-7-9-11-13-14-15-16-17-18-21-24-27-31-35-39-43-47-53(58)59-48-44-40-36-32-28-25-22-19-20-23-26-30-34-38-42-46-52(57)54-50(49-55)51(56)45-41-37-33-29-12-10-8-6-4-2/h22,25,41,45,50-51,55-56H,3-21,23-24,26-40,42-44,46-49H2,1-2H3,(H,54,57)/b25-22-,45-41+ |
| InChIKey |
VAKCEMSMFDWQAO-POLYKHFYNA-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 |
CCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCC\C=C/CCCCCCCCCC(=O)NC(CO)C(O)\C=C\CCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
