| SpectraBase Compound ID | 57fWdigA7qr |
|---|---|
| InChI | InChI=1S/C28H52O9/c1-3-5-7-8-9-10-11-12-13-14-16-18-34-20-22(36-24(30)17-15-6-4-2)21-35-28-27(33)26(32)25(31)23(19-29)37-28/h7-8,22-23,25-29,31-33H,3-6,9-21H2,1-2H3/b8-7- |
| InChIKey | INFSEUODQGLGSW-FPLPWBNLNA-N |
| Mol Weight | 532.7 g/mol |
| Molecular Formula | C28H52O9 |
| Exact Mass | 532.361133 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | BkNK4eXR0ij |
|---|---|
| Name | MGDG O-13:1_6:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 532.361133245 u |
| Formula | C28H52O9 |
| InChI | InChI=1S/C28H52O9/c1-3-5-7-8-9-10-11-12-13-14-16-18-34-20-22(36-24(30)17-15-6-4-2)21-35-28-27(33)26(32)25(31)23(19-29)37-28/h7-8,22-23,25-29,31-33H,3-6,9-21H2,1-2H3/b8-7- |
| InChIKey | INFSEUODQGLGSW-FPLPWBNLNA-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 | CCCCCC(=O)OC(COCCCCCCCC\C=C/CCC)COC1OC(CO)C(O)C(O)C1O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |