| SpectraBase Spectrum ID |
C1I8yXibd0r |
| Name |
SMGDG O-27:0_16:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Semino lipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
946.677899758 u |
| Formula |
C52H98O12S |
| InChI |
InChI=1S/C52H98O12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60-44-46(45-61-52-50(56)51(64-65(57,58)59)49(55)47(43-53)63-52)62-48(54)41-39-37-35-33-31-29-16-14-12-10-8-6-4-2/h8,10,14,16,46-47,49-53,55-56H,3-7,9,11-13,15,17-45H2,1-2H3,(H,57,58,59)/b10-8-,16-14- |
| InChIKey |
YVKNLTDXMCZWCB-UDJAPEQQNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
