| SpectraBase Spectrum ID |
8CyKzLlnExx |
| Name |
SMGDG O-22:4_18:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Semino lipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
898.583999371 u |
| Formula |
C49H86O12S |
| InChI |
InChI=1S/C49H86O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-57-41-43(42-58-49-47(53)48(61-62(54,55)56)46(52)44(40-50)60-49)59-45(51)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-22,24,43-44,46-50,52-53H,3-4,6,8-10,12,14-16,20,23,25-42H2,1-2H3,(H,54,55,56)/b7-5-,13-11-,19-17-,22-21-,24-18- |
| InChIKey |
XRLACWGRPKAFJT-UREZJGLRNA-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/CCCCCCCC(=O)OC(COCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)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 |
