| SpectraBase Spectrum ID |
AkaQsbRxJzx |
| Name |
Cer 14:2;2O/42:0;(3OH) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide beta-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
859.835660990 u |
| Formula |
C56H109NO4 |
| InChI |
InChI=1S/C56H109NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-43-45-47-49-53(59)51-56(61)57-54(52-58)55(60)50-48-46-44-41-12-10-8-6-4-2/h12,41,48,50,53-55,58-60H,3-11,13-40,42-47,49,51-52H2,1-2H3,(H,57,61)/b41-12+,50-48+ |
| InChIKey |
XIDHHHGFGNUUDH-SWAIIENFNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)\C=C\CC\C=C\CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
