| SpectraBase Compound ID | BV9P0zLqTY2 |
|---|---|
| InChI | InChI=1S/C25H44O10/c1-3-5-6-7-8-9-10-11-12-13-14-21(28)34-18(16-32-20(27)4-2)17-33-25-24(31)23(30)22(29)19(15-26)35-25/h6-7,18-19,22-26,29-31H,3-5,8-17H2,1-2H3/b7-6- |
| InChIKey | GRRKGORHKSMBKM-SREVYHEPNA-N |
| Mol Weight | 504.6 g/mol |
| Molecular Formula | C25H44O10 |
| Exact Mass | 504.293448 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | A57Z0l2Qmky |
|---|---|
| Name | MGDG 3:0_13:1 |
| Classification | Glycerolipids [GL] |
| Comments | Monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 504.293447607 u |
| Formula | C25H44O10 |
| InChI | InChI=1S/C25H44O10/c1-3-5-6-7-8-9-10-11-12-13-14-21(28)34-18(16-32-20(27)4-2)17-33-25-24(31)23(30)22(29)19(15-26)35-25/h6-7,18-19,22-26,29-31H,3-5,8-17H2,1-2H3/b7-6- |
| InChIKey | GRRKGORHKSMBKM-SREVYHEPNA-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+NH4]+ |
| SMILES | CCC\C=C/CCCCCCCC(=O)OC(COC1OC(CO)C(O)C(O)C1O)COC(=O)CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |