| SpectraBase Compound ID | 3aoo9UbgM14 |
|---|---|
| InChI | InChI=1S/C54H92O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-49(55)63-44-47(45-64-54-53(59)52(58)51(57)48(66-54)46-67(60,61)62)65-50(56)43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,27,31,33,37,39,47-48,51-54,57-59H,3-5,7,9-11,13,15-17,19,21-23,25-26,28-30,32,34-36,38,40-46H2,1-2H3,(H,60,61,62)/b8-6-,14-12-,20-18-,27-24-,33-31-,39-37- |
| InChIKey | UFJFKBYVRFJBHS-QMJRETMCNA-N |
| Mol Weight | 965.4 g/mol |
| Molecular Formula | C54H92O12S |
| Exact Mass | 964.63095 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 39Lf75PL8tJ |
|---|---|
| Name | SQDG 23:0_22:6 |
| Classification | Glycerolipids [GL] |
| Comments | Sulfoquinovosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 964.630949564 u |
| Formula | C54H92O12S |
| InChI | InChI=1S/C54H92O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-49(55)63-44-47(45-64-54-53(59)52(58)51(57)48(66-54)46-67(60,61)62)65-50(56)43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,27,31,33,37,39,47-48,51-54,57-59H,3-5,7,9-11,13,15-17,19,21-23,25-26,28-30,32,34-36,38,40-46H2,1-2H3,(H,60,61,62)/b8-6-,14-12-,20-18-,27-24-,33-31-,39-37- |
| InChIKey | UFJFKBYVRFJBHS-QMJRETMCNA-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 | CCCCCCCCCCCCCCCCCCCCCCC(=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 |