| SpectraBase Spectrum ID |
DY0fnPM2bKa |
| Name |
Cer 20:0;2O/13:1;O(FA 21:1) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified omega-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
845.783625416 u |
| Formula |
C54H103NO5 |
| InChI |
InChI=1S/C54H103NO5/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-32-36-40-44-48-54(59)60-49-45-41-37-33-29-28-31-35-39-43-47-53(58)55-51(50-56)52(57)46-42-38-34-30-26-24-22-18-16-14-12-10-8-6-4-2/h19-20,29,33,51-52,56-57H,3-18,21-28,30-32,34-50H2,1-2H3,(H,55,58)/b20-19-,33-29- |
| InChIKey |
IMRBSYINNTUFHM-OOVUXUPINA-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 |
CCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CCCCCC\C=C/CCCCOC(=O)CCCCCCCCC\C=C/CCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
