| SpectraBase Spectrum ID |
5OIF1soNDVI |
| Name |
SMGDG O-13:1_20:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Semino lipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
804.505749049 u |
| Formula |
C42H76O12S |
| InChI |
InChI=1S/C42H76O12S/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-38(44)52-36(34-50-32-30-28-26-24-22-14-12-10-8-6-4-2)35-51-42-40(46)41(54-55(47,48)49)39(45)37(33-43)53-42/h8,10-11,13,16-17,36-37,39-43,45-46H,3-7,9,12,14-15,18-35H2,1-2H3,(H,47,48,49)/b10-8-,13-11-,17-16- |
| InChIKey |
FUFIANJLNNLZCQ-MHAZYDJINA-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 |
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC(COCCCCCCCC\C=C/CCC)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 |
