| SpectraBase Compound ID | 8Bhw1WmN6EG |
|---|---|
| InChI | InChI=1S/C53H90O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(54)62-43-46(44-63-53-52(58)51(57)50(56)47(65-53)45-66(59,60)61)64-49(55)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,36,38,46-47,50-53,56-58H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-35,37,39-45H2,1-2H3,(H,59,60,61)/b8-6-,14-12-,20-18-,26-24-,32-30-,38-36- |
| InChIKey | WRZRCWVMEJJOJD-HSGDLOGBNA-N |
| Mol Weight | 951.4 g/mol |
| Molecular Formula | C53H90O12S |
| Exact Mass | 950.6153 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9ByL1ATFjMI |
|---|---|
| Name | SQDG 22:0_22:6 |
| Classification | Glycerolipids [GL] |
| Comments | Sulfoquinovosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 950.615299500 u |
| Formula | C53H90O12S |
| InChI | InChI=1S/C53H90O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(54)62-43-46(44-63-53-52(58)51(57)50(56)47(65-53)45-66(59,60)61)64-49(55)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,36,38,46-47,50-53,56-58H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-35,37,39-45H2,1-2H3,(H,59,60,61)/b8-6-,14-12-,20-18-,26-24-,32-30-,38-36- |
| InChIKey | WRZRCWVMEJJOJD-HSGDLOGBNA-N |
| Ion Polarity | P |
| 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+NH4]+ |
| SMILES | CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CS(O)(=O)=O)C(O)C(O)C1O)OC(=O)CC\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 |