| SpectraBase Compound ID | 4hHmbn2cpXf |
|---|---|
| InChI | InChI=1S/C54H109NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-41-43-45-47-51(57)49-54(59)55-52(50-56)53(58)48-46-44-42-39-12-10-8-6-4-2/h51-53,56-58H,3-50H2,1-2H3,(H,55,59) |
| InChIKey | PDIBARBYOUJEET-UHFFFAOYNA-N |
| Mol Weight | 836.5 g/mol |
| Molecular Formula | C54H109NO4 |
| Exact Mass | 835.835661 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9aMspSwLyYt |
|---|---|
| Name | Cer 14:0;2O/40:0;(3OH) |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 835.835660990 u |
| Formula | C54H109NO4 |
| InChI | InChI=1S/C54H109NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-41-43-45-47-51(57)49-54(59)55-52(50-56)53(58)48-46-44-42-39-12-10-8-6-4-2/h51-53,56-58H,3-50H2,1-2H3,(H,55,59) |
| InChIKey | PDIBARBYOUJEET-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-H]- |
| SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |