| SpectraBase Compound ID | LrFOsk8Ey9o |
|---|---|
| InChI | InChI=1S/C36H68O9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-42-28-30(44-32(38)25-6-4-2)29-43-36-35(41)34(40)33(39)31(27-37)45-36/h12-13,30-31,33-37,39-41H,3-11,14-29H2,1-2H3/b13-12- |
| InChIKey | AJGXZDKUGQQKAW-SEYXRHQNNA-N |
| Mol Weight | 644.9 g/mol |
| Molecular Formula | C36H68O9 |
| Exact Mass | 644.486334 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 | IgRwvAWxsUL |
|---|---|
| Name | MGDG O-22:1_5:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 644.486333761 u |
| Formula | C36H68O9 |
| InChI | InChI=1S/C36H68O9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-42-28-30(44-32(38)25-6-4-2)29-43-36-35(41)34(40)33(39)31(27-37)45-36/h12-13,30-31,33-37,39-41H,3-11,14-29H2,1-2H3/b13-12- |
| InChIKey | AJGXZDKUGQQKAW-SEYXRHQNNA-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+CH3COO]- |
| SMILES | CCCCCCCC\C=C/CCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |