| SpectraBase Spectrum ID |
LPjhX0Mbf6n |
| Name |
SMGDG O-22:6_13:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Semino lipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
824.474448920 u |
| Formula |
C44H72O12S |
| InChI |
InChI=1S/C44H72O12S/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-52-36-38(54-40(46)33-31-29-27-25-14-12-10-8-6-4-2)37-53-44-42(48)43(56-57(49,50)51)41(47)39(35-45)55-44/h5,7-8,10-11,13,16-17,19-20,22-23,26,28,38-39,41-45,47-48H,3-4,6,9,12,14-15,18,21,24-25,27,29-37H2,1-2H3,(H,49,50,51)/b7-5-,10-8-,13-11-,17-16-,20-19-,23-22-,28-26- |
| InChIKey |
DVKBYXDMJAQSAX-IJQCMBTKNA-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 |
CCC\C=C/CCCCCCCC(=O)OC(COCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
