| SpectraBase Spectrum ID |
HgTIGNeWu8L |
| Name |
Cer 16:0;2O/13:1;O(FA 17:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified omega-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
731.642774836 u |
| Formula |
C46H85NO5 |
| InChI |
InChI=1S/C46H85NO5/c1-3-5-7-9-11-13-15-16-17-19-24-28-32-36-40-46(51)52-41-37-33-29-25-21-20-23-27-31-35-39-45(50)47-43(42-48)44(49)38-34-30-26-22-18-14-12-10-8-6-4-2/h9,11,15-16,21,25,43-44,48-49H,3-8,10,12-14,17-20,22-24,26-42H2,1-2H3,(H,47,50)/b11-9-,16-15-,25-21- |
| InChIKey |
GDRXKJQVXPNQIO-GSGNSIRGNA-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 |
CCCCCCCCCCCCCC(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 |
