| SpectraBase Spectrum ID |
3xDSR6ZiNo |
| Name |
Cer 14:1;2O/28:0;O(FA 16:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
899.830575609 u |
| Formula |
C58H109NO5 |
| InChI |
InChI=1S/C58H109NO5/c1-3-5-7-9-11-13-14-28-32-36-40-44-48-52-58(63)64-53-49-45-41-37-33-30-27-25-23-21-19-17-15-16-18-20-22-24-26-29-31-35-39-43-47-51-57(62)59-55(54-60)56(61)50-46-42-38-34-12-10-8-6-4-2/h7,9,13-14,46,50,55-56,60-61H,3-6,8,10-12,15-45,47-49,51-54H2,1-2H3,(H,59,62)/b9-7-,14-13-,50-46+ |
| InChIKey |
QVCBOFWMUXHBQN-YEYKSLAXNA-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 |
CCCCCCCCC\C=C\C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC\C=C/C\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
