| SpectraBase Compound ID | 26YK8qfDRWy |
|---|---|
| InChI | InChI=1S/C23H44O12S/c1-3-5-6-7-8-9-10-11-12-13-31-15-17(33-19(25)4-2)16-32-23-21(27)22(35-36(28,29)30)20(26)18(14-24)34-23/h17-18,20-24,26-27H,3-16H2,1-2H3,(H,28,29,30) |
| InChIKey | YOAOOXBUSFIGBX-UHFFFAOYNA-N |
| Mol Weight | 544.7 g/mol |
| Molecular Formula | C23H44O12S |
| Exact Mass | 544.255348 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | LVitjK6Roer |
|---|---|
| Name | SMGDG O-11:0_3:0 |
| Classification | Glycerolipids [GL] |
| Comments | Semino lipid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 544.255348019 u |
| Formula | C23H44O12S |
| InChI | InChI=1S/C23H44O12S/c1-3-5-6-7-8-9-10-11-12-13-31-15-17(33-19(25)4-2)16-32-23-21(27)22(35-36(28,29)30)20(26)18(14-24)34-23/h17-18,20-24,26-27H,3-16H2,1-2H3,(H,28,29,30) |
| InChIKey | YOAOOXBUSFIGBX-UHFFFAOYNA-N |
| Ion Polarity | N |
| 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 | CCCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)OC(=O)CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |