| SpectraBase Spectrum ID |
AnDUoQ8PC5L |
| Name |
Cer 17:1;2O/40:1;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 |
1178.127926832 u |
| Formula |
C78H147NO5 |
| InChI |
InChI=1S/C78H147NO5/c1-3-5-7-9-11-13-15-17-18-19-42-45-48-52-56-60-64-68-72-78(83)84-73-69-65-61-57-53-49-46-43-40-38-36-34-32-30-28-26-24-22-20-21-23-25-27-29-31-33-35-37-39-41-44-47-51-55-59-63-67-71-77(82)79-75(74-80)76(81)70-66-62-58-54-50-16-14-12-10-8-6-4-2/h13,15,18-20,22,66,70,75-76,80-81H,3-12,14,16-17,21,23-65,67-69,71-74H2,1-2H3,(H,79,82)/b15-13-,19-18-,22-20-,70-66+ |
| InChIKey |
XQQJWDUBKKIRLC-ACNIKBKSNA-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-H]- |
| SMILES |
CCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
