| SpectraBase Spectrum ID |
AzKtS9hIaRM |
| Name |
Cer 17:0;2O/18:1;(3OH)(FA 18:1) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
831.767975351 u |
| Formula |
C53H101NO5 |
| InChI |
InChI=1S/C53H101NO5/c1-4-7-10-13-16-19-22-25-26-28-31-34-37-40-43-46-53(58)59-49(44-41-38-35-32-29-27-23-20-17-14-11-8-5-2)47-52(57)54-50(48-55)51(56)45-42-39-36-33-30-24-21-18-15-12-9-6-3/h19-20,22-23,49-51,55-56H,4-18,21,24-48H2,1-3H3,(H,54,57)/b22-19-,23-20- |
| InChIKey |
IZAQVJNKDAHUIM-IKJQKJQYNA-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 |
CCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
