| SpectraBase Spectrum ID |
DHBTRQrlhJF |
| Name |
Cer 17:0;2O/16:2;(3OH)(FA 21:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
841.752325287 u |
| Formula |
C54H99NO5 |
| InChI |
InChI=1S/C54H99NO5/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-32-35-38-41-44-47-54(59)60-50(45-42-39-36-33-30-21-18-15-12-9-6-3)48-53(58)55-51(49-56)52(57)46-43-40-37-34-31-23-20-17-14-11-8-5-2/h25-28,33,36,42,45,50-52,56-57H,4-24,29-32,34-35,37-41,43-44,46-49H2,1-3H3,(H,55,58)/b26-25+,28-27+,36-33-,45-42+ |
| InChIKey |
GQQOSLHVFIRWKO-PNDJNEITNA-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(OC(=O)CCCCCCC\C=C\C=C\CCCCCCCCC)\C=C\C\C=C/CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
