| SpectraBase Spectrum ID |
5GGTpuABvAt |
| Name |
Cer 22:1;2O/12:1;O(FA 21:1) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
857.783625416 u |
| Formula |
C55H103NO5 |
| InChI |
InChI=1S/C55H103NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-37-41-45-49-55(60)61-50-46-42-38-34-30-32-36-40-44-48-54(59)56-52(51-57)53(58)47-43-39-35-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,32,36,43,47,52-53,57-58H,3-18,20,22-31,33-35,37-42,44-46,48-51H2,1-2H3,(H,56,59)/b21-19-,36-32-,47-43+ |
| InChIKey |
TYOAPVKXOOEBAO-HHGSEOBPNA-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 |
CCCCCCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CCC\C=C/CCCCCCOC(=O)CCCCCCCCC\C=C/CCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
