| SpectraBase Spectrum ID |
5MwSyEXhkhA |
| Name |
SMGDG O-9:0_22:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Semino lipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
776.474448920 u |
| Formula |
C40H72O12S |
| InChI |
InChI=1S/C40H72O12S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-29-36(42)50-34(32-48-30-28-26-24-10-8-6-4-2)33-49-40-38(44)39(52-53(45,46)47)37(43)35(31-41)51-40/h11-12,14-15,17-18,34-35,37-41,43-44H,3-10,13,16,19-33H2,1-2H3,(H,45,46,47)/b12-11-,15-14-,18-17- |
| InChIKey |
YKWQVINXTHHLFT-IHDWIWDKNA-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 |
CCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
