| SpectraBase Spectrum ID |
KJIWiQLh1gy |
| Name |
SQDG 15:1_16:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Sulfoquinovosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
770.427498727 u |
| Formula |
C40H66O12S |
| InChI |
InChI=1S/C40H66O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(42)51-33(31-50-40-39(45)38(44)37(43)34(52-40)32-53(46,47)48)30-49-35(41)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17,19,23,25,33-34,37-40,43-45H,3-4,6,8-10,15-16,18,20-22,24,26-32H2,1-2H3,(H,46,47,48)/b7-5-,13-11-,14-12-,19-17-,25-23- |
| InChIKey |
VELQKCPKQNSPTL-HASPCXGNNA-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 |
CCCCC\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/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
