| SpectraBase Spectrum ID |
3sxJvkIYF6 |
| Name |
Cer 14:1;2O/27:0;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 |
957.908825931 u |
| Formula |
C62H119NO5 |
| InChI |
InChI=1S/C62H119NO5/c1-3-5-7-9-11-13-14-15-16-17-27-30-33-36-40-44-48-52-56-62(67)68-57-53-49-45-41-37-34-31-28-25-23-21-19-18-20-22-24-26-29-32-35-39-43-47-51-55-61(66)63-59(58-64)60(65)54-50-46-42-38-12-10-8-6-4-2/h16-17,50,54,59-60,64-65H,3-15,18-49,51-53,55-58H2,1-2H3,(H,63,66)/b17-16-,54-50+ |
| InChIKey |
RCFAARDINJXEPE-UDPLVFRTNA-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 |
CCCCCCCCC\C=C/CCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
