| SpectraBase Spectrum ID |
5LL02UqglM7 |
| Name |
Cer 22:1;2O/38:2;O(FA 21:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1218.159226961 u |
| Formula |
C81H151NO5 |
| InChI |
InChI=1S/C81H151NO5/c1-3-5-7-9-11-13-15-17-19-21-43-47-51-55-59-63-67-71-75-81(86)87-76-72-68-64-60-56-52-48-44-40-38-36-34-32-30-28-26-24-22-23-25-27-29-31-33-35-37-39-42-46-50-54-58-62-66-70-74-80(85)82-78(77-83)79(84)73-69-65-61-57-53-49-45-41-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,24,26,30,32,69,73,78-79,83-84H,3-12,14,16-18,20,22-23,25,27-29,31,33-68,70-72,74-77H2,1-2H3,(H,82,85)/b15-13-,21-19-,26-24-,32-30-,73-69+ |
| InChIKey |
RNYBFTZQZKUIOL-MJFWPLEQNA-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 |
CCCCCCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCOC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
