| SpectraBase Spectrum ID |
9RGmACw0KU6 |
| Name |
SMGDG O-15:1_19:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Semino lipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
818.521399114 u |
| Formula |
C43H78O12S |
| InChI |
InChI=1S/C43H78O12S/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-39(45)53-37(35-51-33-31-29-27-25-23-21-16-14-12-10-8-6-4-2)36-52-43-41(47)42(55-56(48,49)50)40(46)38(34-44)54-43/h12-15,18-19,37-38,40-44,46-47H,3-11,16-17,20-36H2,1-2H3,(H,48,49,50)/b14-12-,15-13-,19-18- |
| InChIKey |
GKXPNWGSFWKNSY-LXUIFYRWNA-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 |
CCCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(COCCCCCCCC\C=C/CCCCC)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 |
