| SpectraBase Spectrum ID |
3E1jBTIcdDK |
| Name |
SQDG 17:1_22:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Sulfoquinovosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
878.521399114 u |
| Formula |
C48H78O12S |
| InChI |
InChI=1S/C48H78O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-44(50)59-41(39-58-48-47(53)46(52)45(51)42(60-48)40-61(54,55)56)38-57-43(49)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21-22,25,27,31,33,41-42,45-48,51-53H,3-4,6,8-10,12,14-15,20,23-24,26,28-30,32,34-40H2,1-2H3,(H,54,55,56)/b7-5-,13-11-,18-16-,19-17-,22-21-,27-25-,33-31- |
| InChIKey |
ZLKMWNHGWGFVHP-VFVAPGIQNA-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 |
CCCCCCC\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 |
