| SpectraBase Spectrum ID |
ER9R47RY5qe |
| Name |
Cer 21:1;2O/42:2;O(FA 21:1) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1262.221827219 u |
| Formula |
C84H159NO5 |
| InChI |
InChI=1S/C84H159NO5/c1-3-5-7-9-11-13-15-17-19-21-46-50-54-58-62-66-70-74-78-84(89)90-79-75-71-67-63-59-55-51-47-44-42-40-38-36-34-32-30-28-26-24-22-23-25-27-29-31-33-35-37-39-41-43-45-49-53-57-61-65-69-73-77-83(88)85-81(80-86)82(87)76-72-68-64-60-56-52-48-20-18-16-14-12-10-8-6-4-2/h19,21-23,26,28,72,76,81-82,86-87H,3-18,20,24-25,27,29-71,73-75,77-80H2,1-2H3,(H,85,88)/b21-19-,23-22-,28-26-,76-72+ |
| InChIKey |
SSTXBHLYUBNJRX-UBWDSXQTNA-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 |
CCCCCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC\C=C/CCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
