| SpectraBase Spectrum ID |
3q2SbYMnHNZ |
| Name |
Cer 15:1;2O/21:1;O(FA 18:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
841.752325287 u |
| Formula |
C54H99NO5 |
| InChI |
InChI=1S/C54H99NO5/c1-3-5-7-9-11-13-15-16-21-25-28-32-36-40-44-48-54(59)60-49-45-41-37-33-29-26-23-20-18-17-19-22-24-27-31-35-39-43-47-53(58)55-51(50-56)52(57)46-42-38-34-30-14-12-10-8-6-4-2/h11,13,16,19,21-22,42,46,51-52,56-57H,3-10,12,14-15,17-18,20,23-41,43-45,47-50H2,1-2H3,(H,55,58)/b13-11-,21-16-,22-19-,46-42+ |
| InChIKey |
BNWGFPWFELCCNN-GYQONNDTNA-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 |
CCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CCCCCCC\C=C/CCCCCCCCCCCOC(=O)CCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
