| SpectraBase Compound ID | KUtS7q9wtXl |
|---|---|
| InChI | InChI=1S/C33H67NO5S/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-33(36)34-31(30-40(37,38)39)32(35)28-26-24-22-20-18-14-12-10-8-6-4-2/h31-32,35H,3-30H2,1-2H3,(H,34,36)(H,37,38,39) |
| InChIKey | QGVHDGMMPBVTDQ-UHFFFAOYNA-N |
| Mol Weight | 590.0 g/mol |
| Molecular Formula | C33H67NO5S |
| Exact Mass | 589.473995 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | BRyqTqPnk4Z |
|---|---|
| Name | SL 16:0;O/17:0 |
| Classification | Sphingolipids [SP] |
| Comments | Sulfonolipid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 589.473995430 u |
| Formula | C33H67NO5S |
| InChI | InChI=1S/C33H67NO5S/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-33(36)34-31(30-40(37,38)39)32(35)28-26-24-22-20-18-14-12-10-8-6-4-2/h31-32,35H,3-30H2,1-2H3,(H,34,36)(H,37,38,39) |
| InChIKey | QGVHDGMMPBVTDQ-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 | CCCCCCCCCCCCCCCCC(=O)NC(CS(O)(=O)=O)C(O)CCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |