| SpectraBase Compound ID | AvQjgSva8cY |
|---|---|
| InChI | InChI=1S/C30H58O9/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-36-22-24(38-26(32)4-2)23-37-30-29(35)28(34)27(33)25(21-31)39-30/h24-25,27-31,33-35H,3-23H2,1-2H3 |
| InChIKey | QSTKPRARLNUYOU-UHFFFAOYNA-N |
| Mol Weight | 562.8 g/mol |
| Molecular Formula | C30H58O9 |
| Exact Mass | 562.408083 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | JwO1coLSnDM |
|---|---|
| Name | MGDG O-18:0_3:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 562.408083439 u |
| Formula | C30H58O9 |
| InChI | InChI=1S/C30H58O9/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-36-22-24(38-26(32)4-2)23-37-30-29(35)28(34)27(33)25(21-31)39-30/h24-25,27-31,33-35H,3-23H2,1-2H3 |
| InChIKey | QSTKPRARLNUYOU-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 | CCCCCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |