| SpectraBase Compound ID | LWX581iuhwB |
|---|---|
| InChI | InChI=1S/C58H99NO5/c1-4-7-10-13-16-19-22-25-27-28-30-33-35-38-41-44-47-50-56(61)55(53-60)59-57(62)52-54(49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2)64-58(63)51-48-45-42-39-36-31-24-21-18-15-12-9-6-3/h9,12,15,17-18,20-21,24,26,29,31,34,36-37,39,42,54-56,60-61H,4-8,10-11,13-14,16,19,22-23,25,27-28,30,32-33,35,38,40-41,43-53H2,1-3H3,(H,59,62)/b12-9+,18-15+,20-17-,24-21-,29-26-,36-31-,37-34-,42-39+ |
| InChIKey | CMSMIAKMQYMONU-MPPHIEFMNA-N |
| Mol Weight | 890.4 g/mol |
| Molecular Formula | C58H99NO5 |
| Exact Mass | 889.752325 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | U1HUuEGfUp |
|---|---|
| Name | Cer 22:0;2O/20:3;(3OH)(FA 16:5) |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 889.752325287 u |
| Formula | C58H99NO5 |
| InChI | InChI=1S/C58H99NO5/c1-4-7-10-13-16-19-22-25-27-28-30-33-35-38-41-44-47-50-56(61)55(53-60)59-57(62)52-54(49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2)64-58(63)51-48-45-42-39-36-31-24-21-18-15-12-9-6-3/h9,12,15,17-18,20-21,24,26,29,31,34,36-37,39,42,54-56,60-61H,4-8,10-11,13-14,16,19,22-23,25,27-28,30,32-33,35,38,40-41,43-53H2,1-3H3,(H,59,62)/b12-9+,18-15+,20-17-,24-21-,29-26-,36-31-,37-34-,42-39+ |
| InChIKey | CMSMIAKMQYMONU-MPPHIEFMNA-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(CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\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 |