| SpectraBase Spectrum ID |
9Drf7CYQaBY |
| Name |
Cer 14:0;2O/21:0;(3OH)(FA 16:5) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
797.689725029 u |
| Formula |
C51H91NO5 |
| InChI |
InChI=1S/C51H91NO5/c1-4-7-10-13-16-19-21-23-24-25-27-28-31-33-36-39-42-47(57-51(56)44-41-38-35-32-29-26-22-20-17-14-11-8-5-2)45-50(55)52-48(46-53)49(54)43-40-37-34-30-18-15-12-9-6-3/h8,11,14,17,20,22,26,29,32,35,47-49,53-54H,4-7,9-10,12-13,15-16,18-19,21,23-25,27-28,30-31,33-34,36-46H2,1-3H3,(H,52,55)/b11-8+,17-14+,22-20-,29-26-,35-32+ |
| InChIKey |
VIVWDYVYWNWCPZ-KHLSBKATNA-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 |
CCCCCCCCCCCCCCCCCCC(CC(=O)NC(CO)C(O)CCCCCCCCCCC)OC(=O)CCC\C=C\C=C/C=C\C=C\C=C\CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
