| SpectraBase Compound ID | 674AjyzRJY1 |
|---|---|
| InChI | InChI=1S/C29H59NO6S/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-28(32)29(33)30-26(25-37(34,35)36)27(31)23-21-19-10-8-6-4-2/h26-28,31-32H,3-25H2,1-2H3,(H,30,33)(H,34,35,36) |
| InChIKey | NJPMSHPMPOQAFE-UHFFFAOYNA-N |
| Mol Weight | 549.9 g/mol |
| Molecular Formula | C29H59NO6S |
| Exact Mass | 549.40631 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Cfp05n4f955 |
|---|---|
| Name | SL 11:0;O/18:0;O |
| Classification | Sphingolipids [SP] |
| Comments | Sulfonolipid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 549.406309792 u |
| Formula | C29H59NO6S |
| InChI | InChI=1S/C29H59NO6S/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-28(32)29(33)30-26(25-37(34,35)36)27(31)23-21-19-10-8-6-4-2/h26-28,31-32H,3-25H2,1-2H3,(H,30,33)(H,34,35,36) |
| InChIKey | NJPMSHPMPOQAFE-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+H]+ |
| SMILES | CCCCCCCCCCCCCCCCC(O)C(=O)NC(CS(O)(=O)=O)C(O)CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |