| SpectraBase Spectrum ID |
BbFMpBwvn5Q |
| Name |
SQDG 14:1_18:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Sulfoquinovosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
788.474448920 u |
| Formula |
C41H72O12S |
| InChI |
InChI=1S/C41H72O12S/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(43)52-34(31-50-36(42)29-27-25-23-21-19-14-12-10-8-6-4-2)32-51-41-40(46)39(45)38(44)35(53-41)33-54(47,48)49/h10-13,16-17,34-35,38-41,44-46H,3-9,14-15,18-33H2,1-2H3,(H,47,48,49)/b12-10-,13-11-,17-16- |
| InChIKey |
MLSWXADTUDLXCP-AWDDGWGJNA-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/C\C=C/CCCCCCCC(=O)OC(COC1OC(CS(O)(=O)=O)C(O)C(O)C1O)COC(=O)CCCCCCC\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
