| SpectraBase Compound ID | 7CfX9sQ7FlB |
|---|---|
| InChI | InChI=1S/C22H42O9/c1-3-5-6-7-8-9-10-12-28-14-16(30-18(24)11-4-2)15-29-22-21(27)20(26)19(25)17(13-23)31-22/h16-17,19-23,25-27H,3-15H2,1-2H3 |
| InChIKey | BIWGRODXQSEDDG-UHFFFAOYNA-N |
| Mol Weight | 450.6 g/mol |
| Molecular Formula | C22H42O9 |
| Exact Mass | 450.282883 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | IaQCbHKJ721 |
|---|---|
| Name | MGDG O-9:0_4:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 450.282882923 u |
| Formula | C22H42O9 |
| InChI | InChI=1S/C22H42O9/c1-3-5-6-7-8-9-10-12-28-14-16(30-18(24)11-4-2)15-29-22-21(27)20(26)19(25)17(13-23)31-22/h16-17,19-23,25-27H,3-15H2,1-2H3 |
| InChIKey | BIWGRODXQSEDDG-UHFFFAOYNA-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 | CCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |