| SpectraBase Compound ID | FZwQwJciOWz |
|---|---|
| InChI | InChI=1S/C64H107NO5/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-39-42-45-48-51-54-57-64(69)70-60(55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)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/h7,9-10,12,16,18-19,21,25,27-28,31,33-34,39-40,42-43,49,52,60-62,66-67H,4-6,8,11,13-15,17,20,22-24,26,29-30,32,35-38,41,44-48,50-51,53-59H2,1-3H3,(H,65,68)/b10-7-,12-9-,19-16-,21-18-,28-25-,33-31-,34-27-,42-39-,43-40-,52-49- |
| InChIKey | WMPLMRAKPUQDEA-VSFUSDGENA-N |
| Mol Weight | 970.6 g/mol |
| Molecular Formula | C64H107NO5 |
| Exact Mass | 969.814926 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | JGe9KKBnF4 |
|---|---|
| Name | Cer 22:0;2O/20:5;(3OH)(FA 22:5) |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 969.814925544 u |
| Formula | C64H107NO5 |
| InChI | InChI=1S/C64H107NO5/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-39-42-45-48-51-54-57-64(69)70-60(55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)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/h7,9-10,12,16,18-19,21,25,27-28,31,33-34,39-40,42-43,49,52,60-62,66-67H,4-6,8,11,13-15,17,20,22-24,26,29-30,32,35-38,41,44-48,50-51,53-59H2,1-3H3,(H,65,68)/b10-7-,12-9-,19-16-,21-18-,28-25-,33-31-,34-27-,42-39-,43-40-,52-49- |
| InChIKey | WMPLMRAKPUQDEA-VSFUSDGENA-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 | 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)CCCCC\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 |