| SpectraBase Compound ID | 2ukKLPGtKmP |
|---|---|
| InChI | InChI=1S/C39H72O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-45-31-34(47-33(2)41)32-46-39-38(44)37(43)36(42)35(30-40)48-39/h9-10,12-13,34-40,42-44H,3-8,11,14-32H2,1-2H3/b10-9-,13-12- |
| InChIKey | ISFBIMKHJABXHA-UTJQPWESNA-N |
| Mol Weight | 685.0 g/mol |
| Molecular Formula | C39H72O9 |
| Exact Mass | 684.517634 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | KVWW5VM4MDz |
|---|---|
| Name | MGDG O-28:2_2:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 684.517633889 u |
| Formula | C39H72O9 |
| InChI | InChI=1S/C39H72O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-45-31-34(47-33(2)41)32-46-39-38(44)37(43)36(42)35(30-40)48-39/h9-10,12-13,34-40,42-44H,3-8,11,14-32H2,1-2H3/b10-9-,13-12- |
| InChIKey | ISFBIMKHJABXHA-UTJQPWESNA-N |
| Ion Polarity | P |
| 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+Na]+ |
| SMILES | CCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(C)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |