| SpectraBase Compound ID | IvYvOVC1TIl |
|---|---|
| InChI | InChI=1S/C25H51NO6S/c1-3-5-7-9-11-13-15-17-19-23(27)22(21-33(30,31)32)26-25(29)24(28)20-18-16-14-12-10-8-6-4-2/h22-24,27-28H,3-21H2,1-2H3,(H,26,29)(H,30,31,32) |
| InChIKey | RUXBJUGLIDRZCE-UHFFFAOYNA-N |
| Mol Weight | 493.7 g/mol |
| Molecular Formula | C25H51NO6S |
| Exact Mass | 493.34371 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | A25scjZXg8N |
|---|---|
| Name | SL 13:0;O/12:0;O |
| Classification | Sphingolipids [SP] |
| Comments | Sulfonolipid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 493.343709534 u |
| Formula | C25H51NO6S |
| InChI | InChI=1S/C25H51NO6S/c1-3-5-7-9-11-13-15-17-19-23(27)22(21-33(30,31)32)26-25(29)24(28)20-18-16-14-12-10-8-6-4-2/h22-24,27-28H,3-21H2,1-2H3,(H,26,29)(H,30,31,32) |
| InChIKey | RUXBJUGLIDRZCE-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 | CCCCCCCCCCC(O)C(CS(O)(=O)=O)NC(=O)C(O)CCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |