| SpectraBase Spectrum ID |
L0wQ5RA3cC3 |
| Name |
SQDG 16:2_18:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Sulfoquinovosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
812.474448920 u |
| Formula |
C43H72O12S |
| InChI |
InChI=1S/C43H72O12S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(45)54-36(34-53-43-42(48)41(47)40(46)37(55-43)35-56(49,50)51)33-52-38(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7-8,10-11,13-14,16-18,36-37,40-43,46-48H,3-4,6,9,12,15,19-35H2,1-2H3,(H,49,50,51)/b7-5-,10-8-,13-11-,16-14-,18-17- |
| InChIKey |
RZZQOBRMFRVWBW-NOGDRUJUNA-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/C\C=C/CCCCCCCC(=O)OCC(COC1OC(CS(O)(=O)=O)C(O)C(O)C1O)OC(=O)CCCCCCC\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 |
