| SpectraBase Spectrum ID |
GBVVTrVmCFu |
| Name |
SQDG 16:1_20:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Sulfoquinovosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
840.505749049 u |
| Formula |
C45H76O12S |
| InChI |
InChI=1S/C45H76O12S/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(47)56-38(36-55-45-44(50)43(49)42(48)39(57-45)37-58(51,52)53)35-54-40(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20,22,38-39,42-45,48-50H,3-4,6,8-10,12,15,19,21,23-37H2,1-2H3,(H,51,52,53)/b7-5-,13-11-,16-14-,18-17-,22-20- |
| InChIKey |
XITZPGRHCXWDQD-NUNQZGBLNA-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 |
CCCCCC\C=C/CCCCCCCC(=O)OCC(COC1OC(CS(O)(=O)=O)C(O)C(O)C1O)OC(=O)CCCCCC\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 |
