| SpectraBase Compound ID | BUtmYoIQj8o |
|---|---|
| InChI | InChI=1S/C36H70O12S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-44-28-31(46-30(2)38)29-45-36-34(40)35(48-49(41,42)43)33(39)32(27-37)47-36/h31-37,39-40H,3-29H2,1-2H3,(H,41,42,43) |
| InChIKey | CWZHOVIFBOTEEN-UHFFFAOYNA-N |
| Mol Weight | 727.0 g/mol |
| Molecular Formula | C36H70O12S |
| Exact Mass | 726.458799 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | C7zHbe3V0gJ |
|---|---|
| Name | SMGDG O-25:0_2:0 |
| Classification | Glycerolipids [GL] |
| Comments | Semino lipid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 726.458798856 u |
| Formula | C36H70O12S |
| InChI | InChI=1S/C36H70O12S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-44-28-31(46-30(2)38)29-45-36-34(40)35(48-49(41,42)43)33(39)32(27-37)47-36/h31-37,39-40H,3-29H2,1-2H3,(H,41,42,43) |
| InChIKey | CWZHOVIFBOTEEN-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 | CCCCCCCCCCCCCCCCCCCCCCCCCOCC(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 |