| SpectraBase Spectrum ID |
Iqpq1HLZ5cv |
| Name |
Cer 22:0;2O/20:3;(3OH)(FA 20:5) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
945.814925544 u |
| Formula |
C62H107NO5 |
| InChI |
InChI=1S/C62H107NO5/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(65)59(57-64)63-61(66)56-58(53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)68-62(67)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h8,11,17-18,20-21,26-27,29,32,34,37-38,41,43,46,58-60,64-65H,4-7,9-10,12-16,19,22-25,28,30-31,33,35-36,39-40,42,44-45,47-57H2,1-3H3,(H,63,66)/b11-8-,20-17-,21-18-,29-26-,32-27-,37-34-,41-38-,46-43- |
| InChIKey |
RUZOXTCYULEKKK-OSQRSSHGNA-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(CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
