| SpectraBase Spectrum ID |
ILiiVh30ALy |
| Name |
Cer 20:1;2O/14:1;O(FA 19:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
827.736675222 u |
| Formula |
C53H97NO5 |
| InChI |
InChI=1S/C53H97NO5/c1-3-5-7-9-11-13-15-17-19-21-23-27-31-35-39-43-47-53(58)59-48-44-40-36-32-28-24-26-30-34-38-42-46-52(57)54-50(49-55)51(56)45-41-37-33-29-25-22-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,28,32,41,45,50-51,55-56H,3-12,14,16-18,20,22-27,29-31,33-40,42-44,46-49H2,1-2H3,(H,54,57)/b15-13-,21-19-,32-28-,45-41+ |
| InChIKey |
QQCOZNCZFVNDNF-GFDYGPMENA-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 |
CCCCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CCCCCCC\C=C/CCCCOC(=O)CCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
