| SpectraBase Compound ID | 4Cj1BCfhLZw |
|---|---|
| InChI | InChI=1S/C49H97NO5/c1-4-7-10-13-16-18-20-21-22-23-24-25-26-27-28-30-33-36-39-42-49(54)55-45(40-37-34-31-15-12-9-6-3)43-48(53)50-46(44-51)47(52)41-38-35-32-29-19-17-14-11-8-5-2/h45-47,51-52H,4-44H2,1-3H3,(H,50,53) |
| InChIKey | RHXJWROZUWDWLA-UHFFFAOYNA-N |
| Mol Weight | 780.3 g/mol |
| Molecular Formula | C49H97NO5 |
| Exact Mass | 779.736675 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3MVqP7g20KH |
|---|---|
| Name | Cer 15:0;2O/12:0;(3OH)(FA 22:0) |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 779.736675222 u |
| Formula | C49H97NO5 |
| InChI | InChI=1S/C49H97NO5/c1-4-7-10-13-16-18-20-21-22-23-24-25-26-27-28-30-33-36-39-42-49(54)55-45(40-37-34-31-15-12-9-6-3)43-48(53)50-46(44-51)47(52)41-38-35-32-29-19-17-14-11-8-5-2/h45-47,51-52H,4-44H2,1-3H3,(H,50,53) |
| InChIKey | RHXJWROZUWDWLA-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |