| SpectraBase Compound ID | KDRQ62ZD9WN |
|---|---|
| InChI | InChI=1S/C63H127NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-55-57-61(67)63(69)64-59(58-65)62(68)60(66)56-54-52-50-48-46-44-42-40-38-36-26-24-22-20-18-16-14-12-10-8-6-4-2/h59-62,65-68H,3-58H2,1-2H3,(H,64,69) |
| InChIKey | GIRPLPSMBBHUDU-UHFFFAOYNA-N |
| Mol Weight | 978.7 g/mol |
| Molecular Formula | C63H127NO5 |
| Exact Mass | 977.971426 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 7bbbfuWaVCk |
|---|---|
| Name | Cer 28:0;3O/35:0;(2OH) |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 977.971426188 u |
| Formula | C63H127NO5 |
| InChI | InChI=1S/C63H127NO5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-55-57-61(67)63(69)64-59(58-65)62(68)60(66)56-54-52-50-48-46-44-42-40-38-36-26-24-22-20-18-16-14-12-10-8-6-4-2/h59-62,65-68H,3-58H2,1-2H3,(H,64,69) |
| InChIKey | GIRPLPSMBBHUDU-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |