| SpectraBase Spectrum ID |
KPxxBzU6yXe |
| Name |
SMGDG O-22:6_16:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Semino lipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
862.490098985 u |
| Formula |
C47H74O12S |
| InChI |
InChI=1S/C47H74O12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-55-39-41(40-56-47-45(51)46(59-60(52,53)54)44(50)42(38-48)58-47)57-43(49)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5-8,11-14,17-18,20-21,23-26,29,31,41-42,44-48,50-51H,3-4,9-10,15-16,19,22,27-28,30,32-40H2,1-2H3,(H,52,53,54)/b7-5-,8-6-,13-11-,14-12-,18-17-,21-20-,25-23-,26-24-,31-29- |
| InChIKey |
MNDWHFYRCKTMAS-ZUFYPMJHNA-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 |
CC\C=C/C\C=C/C\C=C/CCCCCC(=O)OC(COCCC\C=C/C\C=C/C\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 |
