| SpectraBase Compound ID | E7kTC50EY4J |
|---|---|
| InChI | InChI=1S/C37H75NO5S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-36(39)35(34-44(41,42)43)38-37(40)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h35-36,39H,3-34H2,1-2H3,(H,38,40)(H,41,42,43) |
| InChIKey | QHYMUJKYZVUUQX-UHFFFAOYNA-N |
| Mol Weight | 646.1 g/mol |
| Molecular Formula | C37H75NO5S |
| Exact Mass | 645.536596 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | B7XYZYvqXbu |
|---|---|
| Name | SL 22:0;O/15:0 |
| Classification | Sphingolipids [SP] |
| Comments | Sulfonolipid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 645.536595688 u |
| Formula | C37H75NO5S |
| InChI | InChI=1S/C37H75NO5S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-36(39)35(34-44(41,42)43)38-37(40)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h35-36,39H,3-34H2,1-2H3,(H,38,40)(H,41,42,43) |
| InChIKey | QHYMUJKYZVUUQX-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 | CCCCCCCCCCCCCCCCCCCC(O)C(CS(O)(=O)=O)NC(=O)CCCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |