| SpectraBase Compound ID | DnooZyurmsq |
|---|---|
| InChI | InChI=1S/C63H110O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-32-34-36-38-40-42-44-46-48-50-52-59(65)73-57(56-72-63-61(67)62(75-76(68,69)70)60(66)58(54-64)74-63)55-71-53-51-49-47-45-43-41-39-37-35-33-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-25,29-30,34,36,57-58,60-64,66-67H,3-4,6,8-10,12,14-16,18,20-21,26-28,31-33,35,37-56H2,1-2H3,(H,68,69,70)/b7-5-,13-11-,19-17-,24-22-,25-23-,30-29-,36-34- |
| InChIKey | MGLITSHYZXRGDU-UIVMVFIUNA-N |
| Mol Weight | 1091.6 g/mol |
| Molecular Formula | C63H110O12S |
| Exact Mass | 1090.7718 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 2ZtHO91Gb7s |
|---|---|
| Name | SMGDG O-26:1_28:6 |
| Classification | Glycerolipids [GL] |
| Comments | Semino lipid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1090.771800144 u |
| Formula | C63H110O12S |
| InChI | InChI=1S/C63H110O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-32-34-36-38-40-42-44-46-48-50-52-59(65)73-57(56-72-63-61(67)62(75-76(68,69)70)60(66)58(54-64)74-63)55-71-53-51-49-47-45-43-41-39-37-35-33-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-25,29-30,34,36,57-58,60-64,66-67H,3-4,6,8-10,12,14-16,18,20-21,26-28,31-33,35,37-56H2,1-2H3,(H,68,69,70)/b7-5-,13-11-,19-17-,24-22-,25-23-,30-29-,36-34- |
| InChIKey | MGLITSHYZXRGDU-UIVMVFIUNA-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 | CCCCCCCCCC\C=C/CCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |