| SpectraBase Spectrum ID |
LeYYbSl3Q2S |
| Name |
Cer 21:0;2O/16:2;(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 |
897.814925544 u |
| Formula |
C58H107NO5 |
| InChI |
InChI=1S/C58H107NO5/c1-4-7-10-13-16-19-22-24-26-28-29-31-33-36-39-42-45-48-51-58(63)64-54(49-46-43-40-37-34-21-18-15-12-9-6-3)52-57(62)59-55(53-60)56(61)50-47-44-41-38-35-32-30-27-25-23-20-17-14-11-8-5-2/h26,28-29,31,37,40,46,49,54-56,60-61H,4-25,27,30,32-36,38-39,41-45,47-48,50-53H2,1-3H3,(H,59,62)/b28-26+,31-29+,40-37-,49-46+ |
| InChIKey |
ULHBCEYJXJVENB-JLWTXYRGNA-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 |
CCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(OC(=O)CCCCCCC\C=C\C=C\CCCCCCCCC)\C=C\C\C=C/CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
