| SpectraBase Spectrum ID |
13TPeHgSjI5 |
| Name |
SQDG 13:0_21:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Sulfoquinovosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
822.552699242 u |
| Formula |
C43H82O12S |
| InChI |
InChI=1S/C43H82O12S/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-39(45)54-36(33-52-38(44)31-29-27-25-23-14-12-10-8-6-4-2)34-53-43-42(48)41(47)40(46)37(55-43)35-56(49,50)51/h36-37,40-43,46-48H,3-35H2,1-2H3,(H,49,50,51) |
| InChIKey |
ABJHLRLZVIARMT-UHFFFAOYNA-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 |
CCCCCCCCCCCCCCCCCCCCC(=O)OC(COC1OC(CS(O)(=O)=O)C(O)C(O)C1O)COC(=O)CCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
