| SpectraBase Spectrum ID |
1lyWEDIESv8 |
| Name |
Cer 21:1;2O/14:1;O(FA 18:2) |
| 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/c1-3-5-7-9-11-13-15-17-19-21-22-25-29-33-37-41-45-51(56)50(49-55)54-52(57)46-42-38-34-30-26-24-28-32-36-40-44-48-59-53(58)47-43-39-35-31-27-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,28,32,41,45,50-51,55-56H,3-11,13,15-17,19,21-27,29-31,33-40,42-44,46-49H2,1-2H3,(H,54,57)/b14-12-,20-18-,32-28-,45-41+ |
| InChIKey |
BSYMNBFTPWJFSQ-JTTSCZFKNA-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+HCOO]- |
| SMILES |
CCCCCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CCCCCCC\C=C/CCCCOC(=O)CCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
