| SpectraBase Compound ID | C0OIiQ0rVyN |
|---|---|
| InChI | InChI=1S/C39H72O10/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-34(41)46-30-32(31-47-39-38(45)37(44)36(43)33(29-40)49-39)48-35(42)28-26-24-22-19-14-12-10-8-6-4-2/h8,10,32-33,36-40,43-45H,3-7,9,11-31H2,1-2H3/b10-8- |
| InChIKey | KMRREZDSJNFCRG-NTMALXAHNA-N |
| Mol Weight | 701.0 g/mol |
| Molecular Formula | C39H72O10 |
| Exact Mass | 700.512549 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 2YnOgpolIrW |
|---|---|
| Name | MGDG 17:0_13:1 |
| Classification | Glycerolipids [GL] |
| Comments | Monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 700.512548508 u |
| Formula | C39H72O10 |
| InChI | InChI=1S/C39H72O10/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-34(41)46-30-32(31-47-39-38(45)37(44)36(43)33(29-40)49-39)48-35(42)28-26-24-22-19-14-12-10-8-6-4-2/h8,10,32-33,36-40,43-45H,3-7,9,11-31H2,1-2H3/b10-8- |
| InChIKey | KMRREZDSJNFCRG-NTMALXAHNA-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+CH3COO]- |
| SMILES | CCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |