| SpectraBase Spectrum ID |
5dICne3nlxi |
| Name |
Cer 22:0;2O/12:0;(3OH)(FA 21:0) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
863.830575609 u |
| Formula |
C55H109NO5 |
| InChI |
InChI=1S/C55H109NO5/c1-4-7-10-13-16-18-20-22-24-26-28-30-32-34-36-39-42-45-48-55(60)61-51(46-43-40-37-15-12-9-6-3)49-54(59)56-52(50-57)53(58)47-44-41-38-35-33-31-29-27-25-23-21-19-17-14-11-8-5-2/h51-53,57-58H,4-50H2,1-3H3,(H,56,59) |
| InChIKey |
MPEHURSNVLXWNS-UHFFFAOYNA-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)OC(CCCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
