| SpectraBase Compound ID | sENTwy4e1o |
|---|---|
| InChI | InChI=1S/C25H49NO5/c1-3-5-7-8-9-10-11-12-13-14-15-17-19-23(29)25(31)26-21(20-27)24(30)22(28)18-16-6-4-2/h12-13,21-24,27-30H,3-11,14-20H2,1-2H3,(H,26,31)/b13-12- |
| InChIKey | OITIBFOBONHSKM-SEYXRHQNNA-N |
| Mol Weight | 443.7 g/mol |
| Molecular Formula | C25H49NO5 |
| Exact Mass | 443.361074 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1R1zN4k0Tcm |
|---|---|
| Name | Cer 9:0;3O/16:1;(2OH) |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 443.361073677 u |
| Formula | C25H49NO5 |
| InChI | InChI=1S/C25H49NO5/c1-3-5-7-8-9-10-11-12-13-14-15-17-19-23(29)25(31)26-21(20-27)24(30)22(28)18-16-6-4-2/h12-13,21-24,27-30H,3-11,14-20H2,1-2H3,(H,26,31)/b13-12- |
| InChIKey | OITIBFOBONHSKM-SEYXRHQNNA-N |
| Ion Polarity | P |
| 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 | CCCCCCCC\C=C/CCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |