| SpectraBase Compound ID | E4quRrMeyET |
|---|---|
| InChI | InChI=1S/C21H40O12S/c1-3-5-6-7-8-9-10-11-29-13-15(31-17(23)4-2)14-30-21-19(25)20(33-34(26,27)28)18(24)16(12-22)32-21/h15-16,18-22,24-25H,3-14H2,1-2H3,(H,26,27,28) |
| InChIKey | ITYBBLOOIWHNTE-UHFFFAOYNA-N |
| Mol Weight | 516.6 g/mol |
| Molecular Formula | C21H40O12S |
| Exact Mass | 516.224048 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5IKEUrrApfE |
|---|---|
| Name | SMGDG O-9:0_3:0 |
| Classification | Glycerolipids [GL] |
| Comments | Semino lipid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 516.224047890 u |
| Formula | C21H40O12S |
| InChI | InChI=1S/C21H40O12S/c1-3-5-6-7-8-9-10-11-29-13-15(31-17(23)4-2)14-30-21-19(25)20(33-34(26,27)28)18(24)16(12-22)32-21/h15-16,18-22,24-25H,3-14H2,1-2H3,(H,26,27,28) |
| InChIKey | ITYBBLOOIWHNTE-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 | CCCCCCCCCOCC(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 |