| SpectraBase Spectrum ID |
3knFUFiP4p9 |
| Name |
SQDG 21:1_17:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Sulfoquinovosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
872.568349307 u |
| Formula |
C47H84O12S |
| InChI |
InChI=1S/C47H84O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-42(48)56-37-40(38-57-47-46(52)45(51)44(50)41(59-47)39-60(53,54)55)58-43(49)36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h10,12,16,18-20,40-41,44-47,50-52H,3-9,11,13-15,17,21-39H2,1-2H3,(H,53,54,55)/b12-10-,18-16-,20-19- |
| InChIKey |
ITUDRLITTGEQIG-BLLZRTNRNA-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 |
CCCCCCCCC\C=C/CCCCCCCCCC(=O)OCC(COC1OC(CS(O)(=O)=O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
