| SpectraBase Compound ID | 9vFAbwErhZU |
|---|---|
| InChI | InChI=1S/C33H64O9/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-39-25-27(41-29(35)22-4-2)26-40-33-32(38)31(37)30(36)28(24-34)42-33/h27-28,30-34,36-38H,3-26H2,1-2H3 |
| InChIKey | XDTMLGIHXKZSKC-UHFFFAOYNA-N |
| Mol Weight | 604.9 g/mol |
| Molecular Formula | C33H64O9 |
| Exact Mass | 604.455034 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | F02fC9kwIJp |
|---|---|
| Name | MGDG O-20:0_4:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 604.455033632 u |
| Formula | C33H64O9 |
| InChI | InChI=1S/C33H64O9/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-39-25-27(41-29(35)22-4-2)26-40-33-32(38)31(37)30(36)28(24-34)42-33/h27-28,30-34,36-38H,3-26H2,1-2H3 |
| InChIKey | XDTMLGIHXKZSKC-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 | CCCCCCCCCCCCCCCCCCCCOCC(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 |