| SpectraBase Compound ID | BQIauQvSwNa |
|---|---|
| InChI | InChI=1S/C32H62O12S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40-24-27(42-26(2)34)25-41-32-30(36)31(44-45(37,38)39)29(35)28(23-33)43-32/h27-33,35-36H,3-25H2,1-2H3,(H,37,38,39) |
| InChIKey | VQCWVUYBQWYMGN-UHFFFAOYNA-N |
| Mol Weight | 670.9 g/mol |
| Molecular Formula | C32H62O12S |
| Exact Mass | 670.396199 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | CAcysWAvQXQ |
|---|---|
| Name | SMGDG O-21:0_2:0 |
| Classification | Glycerolipids [GL] |
| Comments | Semino lipid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 670.396198598 u |
| Formula | C32H62O12S |
| InChI | InChI=1S/C32H62O12S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40-24-27(42-26(2)34)25-41-32-30(36)31(44-45(37,38)39)29(35)28(23-33)43-32/h27-33,35-36H,3-25H2,1-2H3,(H,37,38,39) |
| InChIKey | VQCWVUYBQWYMGN-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 | CCCCCCCCCCCCCCCCCCCCCOCC(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 |