| SpectraBase Compound ID | BeoupsbmWGr |
|---|---|
| InChI | InChI=1S/C19H36O12S/c1-3-4-5-6-7-8-9-27-11-14(29-13(2)21)12-28-19-17(23)18(31-32(24,25)26)16(22)15(10-20)30-19/h14-20,22-23H,3-12H2,1-2H3,(H,24,25,26) |
| InChIKey | ZGGHQAPRXJHITO-UHFFFAOYNA-N |
| Mol Weight | 488.5 g/mol |
| Molecular Formula | C19H36O12S |
| Exact Mass | 488.192748 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4nXQYhE3WIL |
|---|---|
| Name | SMGDG O-8:0_2:0 |
| Classification | Glycerolipids [GL] |
| Comments | Semino lipid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 488.192747761 u |
| Formula | C19H36O12S |
| InChI | InChI=1S/C19H36O12S/c1-3-4-5-6-7-8-9-27-11-14(29-13(2)21)12-28-19-17(23)18(31-32(24,25)26)16(22)15(10-20)30-19/h14-20,22-23H,3-12H2,1-2H3,(H,24,25,26) |
| InChIKey | ZGGHQAPRXJHITO-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 | CCCCCCCCOCC(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)OC(C)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |