| SpectraBase Compound ID | KyPavDKfEWp |
|---|---|
| InChI | InChI=1S/C26H48O12S/c1-3-5-6-7-8-9-10-11-12-13-14-16-34-18-20(36-22(28)15-4-2)19-35-26-24(30)25(38-39(31,32)33)23(29)21(17-27)37-26/h6-7,20-21,23-27,29-30H,3-5,8-19H2,1-2H3,(H,31,32,33)/b7-6- |
| InChIKey | YGVAFWQWCZCUCQ-SREVYHEPNA-N |
| Mol Weight | 584.7 g/mol |
| Molecular Formula | C26H48O12S |
| Exact Mass | 584.286648 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | LncrtXhhxB4 |
|---|---|
| Name | SMGDG O-13:1_4:0 |
| Classification | Glycerolipids [GL] |
| Comments | Semino lipid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 584.286648148 u |
| Formula | C26H48O12S |
| InChI | InChI=1S/C26H48O12S/c1-3-5-6-7-8-9-10-11-12-13-14-16-34-18-20(36-22(28)15-4-2)19-35-26-24(30)25(38-39(31,32)33)23(29)21(17-27)37-26/h6-7,20-21,23-27,29-30H,3-5,8-19H2,1-2H3,(H,31,32,33)/b7-6- |
| InChIKey | YGVAFWQWCZCUCQ-SREVYHEPNA-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 | CCC\C=C/CCCCCCCCOCC(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)OC(=O)CCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |