| SpectraBase Compound ID | 5zC3wiL2x8M |
|---|---|
| InChI | InChI=1S/C39H74O9/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-35(41)47-33(31-45-29-27-25-23-10-8-6-4-2)32-46-39-38(44)37(43)36(42)34(30-40)48-39/h15-16,33-34,36-40,42-44H,3-14,17-32H2,1-2H3/b16-15- |
| InChIKey | AUULCCRRYPUEEY-NXVVXOECNA-N |
| Mol Weight | 687.0 g/mol |
| Molecular Formula | C39H74O9 |
| Exact Mass | 686.533284 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | EkMpAhy8a6r |
|---|---|
| Name | MGDG O-9:0_21:1 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 686.533283954 u |
| Formula | C39H74O9 |
| InChI | InChI=1S/C39H74O9/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-35(41)47-33(31-45-29-27-25-23-10-8-6-4-2)32-46-39-38(44)37(43)36(42)34(30-40)48-39/h15-16,33-34,36-40,42-44H,3-14,17-32H2,1-2H3/b16-15- |
| InChIKey | AUULCCRRYPUEEY-NXVVXOECNA-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)CCCCCCCCC\C=C/CCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |