| SpectraBase Compound ID | KXDreafly3b |
|---|---|
| InChI | InChI=1S/C31H56O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(34)40-25(22-38-24(2)33)23-39-31-30(37)29(36)28(35)26(21-32)41-31/h10-11,25-26,28-32,35-37H,3-9,12-23H2,1-2H3/b11-10- |
| InChIKey | FVPNCXKVNJSZAJ-KHPPLWFENA-N |
| Mol Weight | 588.8 g/mol |
| Molecular Formula | C31H56O10 |
| Exact Mass | 588.387348 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | FN943azQ8cS |
|---|---|
| Name | MGDG 2:0_20:1 |
| Classification | Glycerolipids [GL] |
| Comments | Monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 588.387347993 u |
| Formula | C31H56O10 |
| InChI | InChI=1S/C31H56O10/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(34)40-25(22-38-24(2)33)23-39-31-30(37)29(36)28(35)26(21-32)41-31/h10-11,25-26,28-32,35-37H,3-9,12-23H2,1-2H3/b11-10- |
| InChIKey | FVPNCXKVNJSZAJ-KHPPLWFENA-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 | CCCCCCCC\C=C/CCCCCCCCCC(=O)OC(COC1OC(CO)C(O)C(O)C1O)COC(C)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |