| SpectraBase Spectrum ID |
LdW3B5qgOJh |
| Name |
SQDG 21:1_16:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Sulfoquinovosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
854.521399114 u |
| Formula |
C46H78O12S |
| InChI |
InChI=1S/C46H78O12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-34-41(47)55-36-39(37-56-46-45(51)44(50)43(49)40(58-46)38-59(52,53)54)57-42(48)35-33-31-29-27-25-22-16-14-12-10-8-6-4-2/h6,8,12,14,18-19,22,25,29,31,39-40,43-46,49-51H,3-5,7,9-11,13,15-17,20-21,23-24,26-28,30,32-38H2,1-2H3,(H,52,53,54)/b8-6-,14-12-,19-18-,25-22-,31-29- |
| InChIKey |
VQVLKEIWOMIYDM-ZZXYYALNNA-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)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 |
