| SpectraBase Compound ID | 7CLt0BJ4PrG |
|---|---|
| InChI | InChI=1S/C57H90O12S/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-45-52(58)66-47-50(48-67-57-56(62)55(61)54(60)51(69-57)49-70(63,64)65)68-53(59)46-44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-24,27,30,34,36,40,42,50-51,54-57,60-62H,3-4,9-10,15-16,21-22,25-26,28-29,31-33,35,37-39,41,43-49H2,1-2H3,(H,63,64,65)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-23-,30-27-,36-34-,42-40- |
| InChIKey | SOWJITTUJBZCNY-GYNFXLSWNA-N |
| Mol Weight | 999.4 g/mol |
| Molecular Formula | C57H90O12S |
| Exact Mass | 998.6153 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 | E80Iman670t |
|---|---|
| Name | SQDG 26:4_22:6 |
| Classification | Glycerolipids [GL] |
| Comments | Sulfoquinovosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 998.615299500 u |
| Formula | C57H90O12S |
| InChI | InChI=1S/C57H90O12S/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-45-52(58)66-47-50(48-67-57-56(62)55(61)54(60)51(69-57)49-70(63,64)65)68-53(59)46-44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-24,27,30,34,36,40,42,50-51,54-57,60-62H,3-4,9-10,15-16,21-22,25-26,28-29,31-33,35,37-39,41,43-49H2,1-2H3,(H,63,64,65)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-23-,30-27-,36-34-,42-40- |
| InChIKey | SOWJITTUJBZCNY-GYNFXLSWNA-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 | CC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCC(=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 |