| SpectraBase Spectrum ID |
4G7Num4SNx3 |
| Name |
SMGDG O-24:3_14:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Semino lipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
872.568349307 u |
| Formula |
C47H84O12S |
| InChI |
InChI=1S/C47H84O12S/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-55-39-41(57-43(49)36-34-32-30-28-26-14-12-10-8-6-4-2)40-56-47-45(51)46(59-60(52,53)54)44(50)42(38-48)58-47/h10,12,15-16,18-19,21-22,41-42,44-48,50-51H,3-9,11,13-14,17,20,23-40H2,1-2H3,(H,52,53,54)/b12-10-,16-15-,19-18-,22-21- |
| InChIKey |
APAUBOYTFRZIKP-QYZYPKEXNA-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 |
CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)OC(=O)CCCCCCC\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
