| SpectraBase Spectrum ID |
LoFYyiOrTAT |
| Name |
SMGDG O-14:0_16:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Semino lipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
764.474448920 u |
| Formula |
C39H72O12S |
| InChI |
InChI=1S/C39H72O12S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-35(41)49-33(31-47-29-27-25-23-21-19-16-14-12-10-8-6-4-2)32-48-39-37(43)38(51-52(44,45)46)36(42)34(30-40)50-39/h7,9,13,15,33-34,36-40,42-43H,3-6,8,10-12,14,16-32H2,1-2H3,(H,44,45,46)/b9-7-,15-13- |
| InChIKey |
JAHVNROHJIFNJN-IRSNKLEKNA-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 |
CCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
