| SpectraBase Compound ID | JdGo5WagoE9 |
|---|---|
| InChI | InChI=1S/C47H74O12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(49)58-40(38-57-47-46(52)45(51)44(50)41(59-47)39-60(53,54)55)37-56-42(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7-8,10-11,13-14,16-18,20-21,24,26,30,32,40-41,44-47,50-52H,3-4,6,9,12,15,19,22-23,25,27-29,31,33-39H2,1-2H3,(H,53,54,55)/b7-5-,10-8-,13-11-,16-14-,18-17-,21-20-,26-24-,32-30- |
| InChIKey | TWISPXWTTOUILV-YVVDXQGONA-N |
| Mol Weight | 863.2 g/mol |
| Molecular Formula | C47H74O12S |
| Exact Mass | 862.490099 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | FWGpRTGFuPQ |
|---|---|
| Name | SQDG 16:2_22:6 |
| Classification | Glycerolipids [GL] |
| Comments | Sulfoquinovosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 862.490098985 u |
| Formula | C47H74O12S |
| InChI | InChI=1S/C47H74O12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(49)58-40(38-57-47-46(52)45(51)44(50)41(59-47)39-60(53,54)55)37-56-42(48)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7-8,10-11,13-14,16-18,20-21,24,26,30,32,40-41,44-47,50-52H,3-4,6,9,12,15,19,22-23,25,27-29,31,33-39H2,1-2H3,(H,53,54,55)/b7-5-,10-8-,13-11-,16-14-,18-17-,21-20-,26-24-,32-30- |
| InChIKey | TWISPXWTTOUILV-YVVDXQGONA-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 | CCC\C=C/C\C=C/CCCCCCCC(=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 |