| SpectraBase Spectrum ID |
79AdysVJS5H |
| Name |
Cer 22:0;2O/17:1;(3OH)(FA 16:0) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
861.814925544 u |
| Formula |
C55H107NO5 |
| InChI |
InChI=1S/C55H107NO5/c1-4-7-10-13-16-19-22-25-26-27-28-30-32-35-38-41-44-47-53(58)52(50-57)56-54(59)49-51(46-43-40-37-34-31-24-21-18-15-12-9-6-3)61-55(60)48-45-42-39-36-33-29-23-20-17-14-11-8-5-2/h34,37,51-53,57-58H,4-33,35-36,38-50H2,1-3H3,(H,56,59)/b37-34- |
| InChIKey |
SFGOZQAKJJFIMX-LLLYXHGFNA-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 |
CCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(CCC\C=C/CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
