| SpectraBase Spectrum ID |
KVKbdw3PMPk |
| Name |
Cer 21:0;2O/19:4;(3OH)(FA 21:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
935.830575609 u |
| Formula |
C61H109NO5 |
| InChI |
InChI=1S/C61H109NO5/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-39-42-45-48-51-54-61(66)67-57(52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)55-60(65)62-58(56-63)59(64)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27-28,30-31,33-34,40,43,57-59,63-64H,4-8,10-11,13-17,19-20,22-26,29,32,35-39,41-42,44-56H2,1-3H3,(H,62,65)/b12-9+,21-18+,30-28+,33-31+,34-27+,43-40+ |
| InChIKey |
AQKFGQJFAIXGAF-QWOKKXOKNA-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(CCC\C=C\C\C=C\C\C=C\C\C=C\CC)OC(=O)CCCCCCC\C=C\C=C\CCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
