| SpectraBase Spectrum ID |
1liuajO5iRC |
| Name |
Cer 22:0;2O/21:3;(3OH)(FA 21:3) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
977.877525802 u |
| Formula |
C64H115NO5 |
| InChI |
InChI=1S/C64H115NO5/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-64(69)70-60(55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)58-63(68)65-61(59-66)62(67)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h22,24-25,27-28,30-31,33-34,36-37,40,60-62,66-67H,4-21,23,26,29,32,35,38-39,41-59H2,1-3H3,(H,65,68)/b25-22+,27-24+,31-28+,34-30+,36-33+,40-37+ |
| InChIKey |
SBJYJSRBQXMXPQ-GPILOWSWNA-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 |
CCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(CCCCC\C=C\C=C\C=C\CCCCCCC)OC(=O)CCCCCCC\C=C\C=C\C=C\CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
