| SpectraBase Compound ID | Ia88Y8QxBjM |
|---|---|
| InChI | InChI=1S/C21H41NO5/c1-3-5-7-8-9-10-11-12-13-15-19(25)21(27)22-17(16-23)20(26)18(24)14-6-4-2/h8-9,17-20,23-26H,3-7,10-16H2,1-2H3,(H,22,27)/b9-8- |
| InChIKey | PSWBHFGTQMVVOL-HJWRWDBZNA-N |
| Mol Weight | 387.6 g/mol |
| Molecular Formula | C21H41NO5 |
| Exact Mass | 387.298473 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Cth0NRvVQJu |
|---|---|
| Name | Cer 8:0;3O/13:1;(2OH) |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 387.298473419 u |
| Formula | C21H41NO5 |
| InChI | InChI=1S/C21H41NO5/c1-3-5-7-8-9-10-11-12-13-15-19(25)21(27)22-17(16-23)20(26)18(24)14-6-4-2/h8-9,17-20,23-26H,3-7,10-16H2,1-2H3,(H,22,27)/b9-8- |
| InChIKey | PSWBHFGTQMVVOL-HJWRWDBZNA-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 | CCCC\C=C/CCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |