| SpectraBase Spectrum ID |
8OYEdmYSs2J |
| Name |
SQDG 13:1_22:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Sulfoquinovosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
822.458798856 u |
| Formula |
C44H70O12S |
| InChI |
InChI=1S/C44H70O12S/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-40(46)55-37(34-53-39(45)32-30-28-26-24-14-12-10-8-6-4-2)35-54-44-43(49)42(48)41(47)38(56-44)36-57(50,51)52/h5,7-8,10-11,13,16-17,19-20,22-23,27,29,37-38,41-44,47-49H,3-4,6,9,12,14-15,18,21,24-26,28,30-36H2,1-2H3,(H,50,51,52)/b7-5-,10-8-,13-11-,17-16-,20-19-,23-22-,29-27- |
| InChIKey |
XWIRPTHRMVRZCU-VPMBWMMNNA-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/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 |
