| SpectraBase Spectrum ID |
1BHq5WpoR4V |
| Name |
SMGDG O-16:2_13:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Semino lipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
748.443148792 u |
| Formula |
C38H68O12S |
| InChI |
InChI=1S/C38H68O12S/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-46-30-32(48-34(40)27-25-23-21-19-14-12-10-8-6-4-2)31-47-38-36(42)37(50-51(43,44)45)35(41)33(29-39)49-38/h7-10,13,15,32-33,35-39,41-42H,3-6,11-12,14,16-31H2,1-2H3,(H,43,44,45)/b9-7-,10-8-,15-13- |
| InChIKey |
ARWMSPFBTQUTDZ-XQPAXWOQNA-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 |
CCC\C=C/CCCCCCCC(=O)OC(COCCCCCCCC\C=C/C\C=C/CCC)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 |
