| SpectraBase Compound ID | Cma4uobReQD |
|---|---|
| InChI | InChI=1S/C35H68O9/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-31(37)43-29(27-41-25-23-21-19-10-8-6-4-2)28-42-35-34(40)33(39)32(38)30(26-36)44-35/h29-30,32-36,38-40H,3-28H2,1-2H3 |
| InChIKey | VBQSDNZDGYRHNF-UHFFFAOYNA-N |
| Mol Weight | 632.9 g/mol |
| Molecular Formula | C35H68O9 |
| Exact Mass | 632.486334 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | KtapcwYMFKL |
|---|---|
| Name | MGDG O-9:0_17:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 632.486333761 u |
| Formula | C35H68O9 |
| InChI | InChI=1S/C35H68O9/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-31(37)43-29(27-41-25-23-21-19-10-8-6-4-2)28-42-35-34(40)33(39)32(38)30(26-36)44-35/h29-30,32-36,38-40H,3-28H2,1-2H3 |
| InChIKey | VBQSDNZDGYRHNF-UHFFFAOYNA-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+HCOO]- |
| SMILES | CCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |