| SpectraBase Spectrum ID |
20zeX50LuUn |
| Name |
Cer 21:0;2O/17:3;(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 |
833.689725029 u |
| Formula |
C54H91NO5 |
| InChI |
InChI=1S/C54H91NO5/c1-4-7-10-13-16-19-22-25-26-27-29-31-34-37-40-43-46-52(57)51(49-56)55-53(58)48-50(45-42-39-36-33-30-24-21-18-15-12-9-6-3)60-54(59)47-44-41-38-35-32-28-23-20-17-14-11-8-5-2/h8-9,11-12,14,17-18,20-21,23,28,30,32-33,35,38,50-52,56-57H,4-7,10,13,15-16,19,22,24-27,29,31,34,36-37,39-49H2,1-3H3,(H,55,58)/b11-8+,12-9+,17-14+,21-18+,23-20-,32-28-,33-30+,38-35+ |
| InChIKey |
ADYXPDWXMUZWRT-UBZQOVABNA-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(O)C(CO)NC(=O)CC(CCCC\C=C\C\C=C\C\C=C\CC)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 |
