| SpectraBase Compound ID | 65DclM84AMm |
|---|---|
| InChI | InChI=1S/C43H87NO5S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-43(46)44-41(40-50(47,48)49)42(45)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h41-42,45H,3-40H2,1-2H3,(H,44,46)(H,47,48,49) |
| InChIKey | MDLJGADURIXQDS-UHFFFAOYNA-N |
| Mol Weight | 730.2 g/mol |
| Molecular Formula | C43H87NO5S |
| Exact Mass | 729.630496 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5bCwdYYFHfu |
|---|---|
| Name | SL 20:0;O/23:0 |
| Classification | Sphingolipids [SP] |
| Comments | Sulfonolipid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 729.630496074 u |
| Formula | C43H87NO5S |
| InChI | InChI=1S/C43H87NO5S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-43(46)44-41(40-50(47,48)49)42(45)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h41-42,45H,3-40H2,1-2H3,(H,44,46)(H,47,48,49) |
| InChIKey | MDLJGADURIXQDS-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 | CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CS(O)(=O)=O)C(O)CCCCCCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |