| SpectraBase Compound ID | FDSyAFVZSAA |
|---|---|
| InChI | InChI=1S/C63H109NO5/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-56-63(68)69-59(54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3)57-62(67)64-60(58-65)61(66)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h9,12,18,21-22,25,27-28,30,32-33,35,39,42,48,51,59-61,65-66H,4-8,10-11,13-17,19-20,23-24,26,29,31,34,36-38,40-41,43-47,49-50,52-58H2,1-3H3,(H,64,67)/b12-9-,21-18-,25-22+,30-28+,33-27-,35-32+,42-39-,51-48- |
| InChIKey | KHFVTEVRWJHKTI-ZIJNTLKONA-N |
| Mol Weight | 960.6 g/mol |
| Molecular Formula | C63H109NO5 |
| Exact Mass | 959.830576 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9T9UtfWqqAl |
|---|---|
| Name | Cer 22:0;2O/20:5;(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 | 959.830575609 u |
| Formula | C63H109NO5 |
| InChI | InChI=1S/C63H109NO5/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-53-56-63(68)69-59(54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3)57-62(67)64-60(58-65)61(66)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h9,12,18,21-22,25,27-28,30,32-33,35,39,42,48,51,59-61,65-66H,4-8,10-11,13-17,19-20,23-24,26,29,31,34,36-38,40-41,43-47,49-50,52-58H2,1-3H3,(H,64,67)/b12-9-,21-18-,25-22+,30-28+,33-27-,35-32+,42-39-,51-48- |
| InChIKey | KHFVTEVRWJHKTI-ZIJNTLKONA-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)CCCCCCC\C=C\C=C\C=C\CCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |