| SpectraBase Spectrum ID |
DUIMBv41PC5 |
| Name |
SMGDG O-9:0_16:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Semino lipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
694.396198598 u |
| Formula |
C34H62O12S |
| InChI |
InChI=1S/C34H62O12S/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-30(36)44-28(26-42-24-22-20-18-10-8-6-4-2)27-43-34-32(38)33(46-47(39,40)41)31(37)29(25-35)45-34/h7,9,12-13,28-29,31-35,37-38H,3-6,8,10-11,14-27H2,1-2H3,(H,39,40,41)/b9-7-,13-12- |
| InChIKey |
XHJJPJVWOWPDET-VCGFVGGHNA-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)CCCCCCC\C=C/C\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
