| SpectraBase Compound ID | F0Mj3C4gPhc |
|---|---|
| InChI | InChI=1S/C31H63NO5S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-22-24-26-30(33)29(28-38(35,36)37)32-31(34)27-25-23-20-10-8-6-4-2/h29-30,33H,3-28H2,1-2H3,(H,32,34)(H,35,36,37) |
| InChIKey | CBTDHKBPDVEZQO-UHFFFAOYNA-N |
| Mol Weight | 561.9 g/mol |
| Molecular Formula | C31H63NO5S |
| Exact Mass | 561.442695 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 7ZvW76NxN5A |
|---|---|
| Name | SL 21:0;O/10:0 |
| Classification | Sphingolipids [SP] |
| Comments | Sulfonolipid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 561.442695302 u |
| Formula | C31H63NO5S |
| InChI | InChI=1S/C31H63NO5S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-22-24-26-30(33)29(28-38(35,36)37)32-31(34)27-25-23-20-10-8-6-4-2/h29-30,33H,3-28H2,1-2H3,(H,32,34)(H,35,36,37) |
| InChIKey | CBTDHKBPDVEZQO-UHFFFAOYNA-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+NH4]+ |
| SMILES | CCCCCCCCCCCCCCCCCCC(O)C(CS(O)(=O)=O)NC(=O)CCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |