| SpectraBase Compound ID | BkFeeBfM4RE |
|---|---|
| InChI | InChI=1S/C54H88O12S/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(56)64-48(47-63-54-52(58)53(66-67(59,60)61)51(57)49(45-55)65-54)46-62-44-42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-23,25-26,28-29,31,35,37,48-49,51-55,57-58H,3-4,6,8-10,12,15,18,21,24,27,30,32-34,36,38-47H2,1-2H3,(H,59,60,61)/b7-5-,13-11-,16-14-,19-17-,23-22-,26-25-,28-20-,31-29-,37-35- |
| InChIKey | VVTOLZKQLGKQMS-AXYTYZBENA-N |
| Mol Weight | 961.3 g/mol |
| Molecular Formula | C54H88O12S |
| Exact Mass | 960.599649 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | GCUU7PGLsLj |
|---|---|
| Name | SMGDG O-19:2_26:7 |
| Classification | Glycerolipids [GL] |
| Comments | Semino lipid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 960.599649436 u |
| Formula | C54H88O12S |
| InChI | InChI=1S/C54H88O12S/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-31-33-35-37-39-41-43-50(56)64-48(47-63-54-52(58)53(66-67(59,60)61)51(57)49(45-55)65-54)46-62-44-42-40-38-36-34-32-30-28-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-23,25-26,28-29,31,35,37,48-49,51-55,57-58H,3-4,6,8-10,12,15,18,21,24,27,30,32-34,36,38-47H2,1-2H3,(H,59,60,61)/b7-5-,13-11-,16-14-,19-17-,23-22-,26-25-,28-20-,31-29-,37-35- |
| InChIKey | VVTOLZKQLGKQMS-AXYTYZBENA-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 | CCCCCC\C=C/C\C=C/CCCCCCCCOCC(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |