SpectraBase Compound ID | CfrPnBQWEBy |
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InChI | InChI=1S/C35H68O12S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-43-27-29(45-31(37)24-4-2)28-44-35-33(39)34(47-48(40,41)42)32(38)30(26-36)46-35/h29-30,32-36,38-39H,3-28H2,1-2H3,(H,40,41,42) |
InChIKey | MIEBXFJBKOXZHS-UHFFFAOYNA-N |
Mol Weight | 713.0 g/mol |
Molecular Formula | C35H68O12S |
Exact Mass | 712.443149 g/mol |
SpectraBase Spectrum ID | 19JNZM9vtjr |
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Name | SMGDG O-22:0_4:0 |
Classification | Glycerolipids [GL] |
Comments | Semino lipid |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 712.443148792 u |
Formula | C35H68O12S |
InChI | InChI=1S/C35H68O12S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-43-27-29(45-31(37)24-4-2)28-44-35-33(39)34(47-48(40,41)42)32(38)30(26-36)46-35/h29-30,32-36,38-39H,3-28H2,1-2H3,(H,40,41,42) |
InChIKey | MIEBXFJBKOXZHS-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 | CCCCCCCCCCCCCCCCCCCCCCOCC(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 |