| SpectraBase Spectrum ID |
7jOUJzfsg1g |
| Name |
Cer 18:1;2O/12:1;O(FA 16:1) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
731.642774836 u |
| Formula |
C46H85NO5 |
| InChI |
InChI=1S/C46H85NO5/c1-3-5-7-9-11-13-15-17-19-22-26-30-34-38-44(49)43(42-48)47-45(50)39-35-31-27-23-21-25-29-33-37-41-52-46(51)40-36-32-28-24-20-18-16-14-12-10-8-6-4-2/h14,16,23,27,34,38,43-44,48-49H,3-13,15,17-22,24-26,28-33,35-37,39-42H2,1-2H3,(H,47,50)/b16-14-,27-23-,38-34+ |
| InChIKey |
IDKNVVQSAOOGIU-VMYZOGLPNA-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 |
CCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CCC\C=C/CCCCCCOC(=O)CCCCCCC\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
