| SpectraBase Spectrum ID |
9rUxtFTtBB0 |
| Name |
SMGDG O-17:1_26:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Semino lipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
942.646599629 u |
| Formula |
C52H94O12S |
| InChI |
InChI=1S/C52H94O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-48(54)62-46(45-61-52-50(56)51(64-65(57,58)59)49(55)47(43-53)63-52)44-60-42-40-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2/h15-18,20-21,23-24,46-47,49-53,55-56H,3-14,19,22,25-45H2,1-2H3,(H,57,58,59)/b17-15-,18-16-,21-20-,24-23- |
| InChIKey |
DWHUWXIGGHLFFT-PVXSSZKUNA-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 |
CCCCCCC\C=C/CCCCCCCCOCC(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)OC(=O)CCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
