| SpectraBase Spectrum ID |
9Q4eJXxbLcd |
| Name |
Cer 17:1;2O/16:2;O(FA 21:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
839.736675222 u |
| Formula |
C54H97NO5 |
| InChI |
InChI=1S/C54H97NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-24-28-32-36-40-44-48-54(59)60-49-45-41-37-33-29-25-22-23-27-31-35-39-43-47-53(58)55-51(50-56)52(57)46-42-38-34-30-26-16-14-12-10-8-6-4-2/h13,15,18-19,23,27,35,39,42,46,51-52,56-57H,3-12,14,16-17,20-22,24-26,28-34,36-38,40-41,43-45,47-50H2,1-2H3,(H,55,58)/b15-13-,19-18-,27-23-,39-35-,46-42+ |
| InChIKey |
DSJUWZZPWFRFQQ-RSQAHUHENA-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 |
CCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CC\C=C/C\C=C/CCCCCCCCOC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
