| SpectraBase Compound ID | 7lnkTMOckqF |
|---|---|
| InChI | InChI=1S/C58H97NO5/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-50-56(61)55(53-60)59-57(62)52-54(49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)64-58(63)51-48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h8-9,11-12,15,17-18,20-21,24,26,28,31,33-34,36,42,45,54-56,60-61H,4-7,10,13-14,16,19,22-23,25,27,29-30,32,35,37-41,43-44,46-53H2,1-3H3,(H,59,62)/b11-8+,12-9+,18-15+,20-17+,24-21+,28-26+,34-31-,36-33+,45-42+ |
| InChIKey | WVAORJKTFGVFCF-DFQYSLRNNA-N |
| Mol Weight | 888.4 g/mol |
| Molecular Formula | C58H97NO5 |
| Exact Mass | 887.736675 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6T3YDH5iImc |
|---|---|
| Name | Cer 21:0;2O/18:4;(3OH)(FA 19:5) |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 887.736675222 u |
| Formula | C58H97NO5 |
| InChI | InChI=1S/C58H97NO5/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-50-56(61)55(53-60)59-57(62)52-54(49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)64-58(63)51-48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h8-9,11-12,15,17-18,20-21,24,26,28,31,33-34,36,42,45,54-56,60-61H,4-7,10,13-14,16,19,22-23,25,27,29-30,32,35,37-41,43-44,46-53H2,1-3H3,(H,59,62)/b11-8+,12-9+,18-15+,20-17+,24-21+,28-26+,34-31-,36-33+,45-42+ |
| InChIKey | WVAORJKTFGVFCF-DFQYSLRNNA-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 | CCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(CCCCC\C=C/C=C/C=C/C=C/CC)OC(=O)CC\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 |