| SpectraBase Spectrum ID |
BadpxqbgQGF |
| Name |
SMGDG O-22:1_22:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Semino lipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
958.677899758 u |
| Formula |
C53H98O12S |
| InChI |
InChI=1S/C53H98O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-61-45-47(46-62-53-51(57)52(65-66(58,59)60)50(56)48(44-54)64-53)63-49(55)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,47-48,50-54,56-57H,3-11,13,15-16,21-46H2,1-2H3,(H,58,59,60)/b14-12-,19-17-,20-18- |
| InChIKey |
FOOMODYOUBVWCK-RQOIEFAZNA-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 |
CCCCCCCC\C=C/CCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
