| SpectraBase Spectrum ID |
3v72YOXXnCF |
| Name |
Cer 14:1;2O/34:0;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 |
1056.018376382 u |
| Formula |
C69H133NO5 |
| InChI |
InChI=1S/C69H133NO5/c1-3-5-7-9-11-13-14-15-16-17-34-37-40-43-47-51-55-59-63-69(74)75-64-60-56-52-48-44-41-38-35-32-30-28-26-24-22-20-18-19-21-23-25-27-29-31-33-36-39-42-46-50-54-58-62-68(73)70-66(65-71)67(72)61-57-53-49-45-12-10-8-6-4-2/h16-17,57,61,66-67,71-72H,3-15,18-56,58-60,62-65H2,1-2H3,(H,70,73)/b17-16-,61-57+ |
| InChIKey |
XCFYICJAMNVQLU-NXWZQQRGNA-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/CCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
