| SpectraBase Compound ID | 7JBukpLy0GO |
|---|---|
| InChI | InChI=1S/C57H92O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-30-32-34-36-38-40-42-44-46-53(59)67-51(50-66-57-55(61)56(69-70(62,63)64)54(60)52(48-58)68-57)49-65-47-45-43-41-39-37-35-33-31-29-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-25,27-29,32,34,38,40,51-52,54-58,60-61H,3-4,6,8-10,15-16,21-22,26,30-31,33,35-37,39,41-50H2,1-2H3,(H,62,63,64)/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,28-27-,29-24-,34-32-,40-38- |
| InChIKey | BGDKRDUKEZRIFN-AZNQWHMWNA-N |
| Mol Weight | 1001.4 g/mol |
| Molecular Formula | C57H92O12S |
| Exact Mass | 1000.63095 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3nwtrJgqu3z |
|---|---|
| Name | SMGDG O-22:3_26:7 |
| Classification | Glycerolipids [GL] |
| Comments | Semino lipid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1000.630949564 u |
| Formula | C57H92O12S |
| InChI | InChI=1S/C57H92O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-30-32-34-36-38-40-42-44-46-53(59)67-51(50-66-57-55(61)56(69-70(62,63)64)54(60)52(48-58)68-57)49-65-47-45-43-41-39-37-35-33-31-29-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-25,27-29,32,34,38,40,51-52,54-58,60-61H,3-4,6,8-10,15-16,21-22,26,30-31,33,35-37,39,41-50H2,1-2H3,(H,62,63,64)/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,28-27-,29-24-,34-32-,40-38- |
| InChIKey | BGDKRDUKEZRIFN-AZNQWHMWNA-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 | CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCCOCC(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 |