| SpectraBase Spectrum ID |
GCvKFd3iqeo |
| Name |
Cer 28:1;2O/13:1;O(FA 17:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
897.814925544 u |
| Formula |
C58H107NO5 |
| InChI |
InChI=1S/C58H107NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-34-38-42-46-50-56(61)55(54-60)59-57(62)51-47-43-39-35-32-33-37-41-45-49-53-64-58(63)52-48-44-40-36-31-29-18-16-14-12-10-8-6-4-2/h10,12,16,18,33,37,46,50,55-56,60-61H,3-9,11,13-15,17,19-32,34-36,38-45,47-49,51-54H2,1-2H3,(H,59,62)/b12-10-,18-16-,37-33-,50-46+ |
| InChIKey |
JEMODJMUZBPOAY-QBRNMELNNA-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+HCOO]- |
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CCCCCC\C=C/CCCCOC(=O)CCCCCCC\C=C/C\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
