| SpectraBase Spectrum ID |
KyqMZMEp5Id |
| Name |
Cer 22:0;2O/20:5;(3OH)(FA 13:0) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
853.752325287 u |
| Formula |
C55H99NO5 |
| InChI |
InChI=1S/C55H99NO5/c1-4-7-10-13-16-19-22-24-26-27-29-31-33-35-38-41-44-47-53(58)52(50-57)56-54(59)49-51(61-55(60)48-45-42-39-36-21-18-15-12-9-6-3)46-43-40-37-34-32-30-28-25-23-20-17-14-11-8-5-2/h8,11,17,20,25,28,32,34,40,43,51-53,57-58H,4-7,9-10,12-16,18-19,21-24,26-27,29-31,33,35-39,41-42,44-50H2,1-3H3,(H,56,59)/b11-8-,20-17-,28-25-,34-32-,43-40- |
| InChIKey |
UELCJDIUSQYIOO-RASSVEOANA-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(C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
