| SpectraBase Spectrum ID |
GKdSgcXwqZk |
| Name |
Cer 21:0;2O/16:1;O(FA 21:1) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified omega-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
901.846225673 u |
| Formula |
C58H111NO5 |
| InChI |
InChI=1S/C58H111NO5/c1-3-5-7-9-11-13-15-17-19-21-22-24-28-32-36-40-44-48-52-58(63)64-53-49-45-41-37-33-29-25-27-31-35-39-43-47-51-57(62)59-55(54-60)56(61)50-46-42-38-34-30-26-23-20-18-16-14-12-10-8-6-4-2/h19,21,27,31,55-56,60-61H,3-18,20,22-26,28-30,32-54H2,1-2H3,(H,59,62)/b21-19-,31-27- |
| InChIKey |
UGLDAYIKXKITDG-IVIMNRHPNA-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)CCCCC\C=C/CCCCCCCCOC(=O)CCCCCCCCC\C=C/CCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
