| SpectraBase Spectrum ID |
AseWLMq3xwL |
| Name |
SMGDG O-28:3_19:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Semino lipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
998.709199886 u |
| Formula |
C56H102O12S |
| InChI |
InChI=1S/C56H102O12S/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-64-48-50(49-65-56-54(60)55(68-69(61,62)63)53(59)51(47-57)67-56)66-52(58)45-43-41-39-37-35-33-31-20-18-16-14-12-10-8-6-4-2/h15,17,20-22,24-25,31,50-51,53-57,59-60H,3-14,16,18-19,23,26-30,32-49H2,1-2H3,(H,61,62,63)/b17-15-,22-21-,25-24-,31-20- |
| InChIKey |
XHUSHBOEYQENBB-IKZNNJANNA-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 |
CCCCCCCCC\C=C/CCCCCCCC(=O)OC(COCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC)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 |
