| SpectraBase Spectrum ID |
KqmIF6c1bjK |
| Name |
Cer 21:1;2O/18:1;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 |
857.783625416 u |
| Formula |
C55H103NO5 |
| InChI |
InChI=1S/C55H103NO5/c1-3-5-7-9-11-13-15-17-18-20-24-27-31-35-39-43-47-53(58)52(51-57)56-54(59)48-44-40-36-32-28-25-21-19-22-26-30-34-38-42-46-50-61-55(60)49-45-41-37-33-29-23-16-14-12-10-8-6-4-2/h14,16,22,26,43,47,52-53,57-58H,3-13,15,17-21,23-25,27-42,44-46,48-51H2,1-2H3,(H,56,59)/b16-14-,26-22-,47-43+ |
| InChIKey |
SGOTURXZLZOONR-PRALJQNKNA-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 |
CCCCCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CCCCCCCCC\C=C/CCCCCCOC(=O)CCCCCCC\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
