| SpectraBase Compound ID | 3yxxjuaErNc |
|---|---|
| InChI | InChI=1S/C29H50O10/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-25(32)38-22(20-36-24(31)17-4-2)21-37-29-28(35)27(34)26(33)23(19-30)39-29/h6-7,9-10,22-23,26-30,33-35H,3-5,8,11-21H2,1-2H3/b7-6-,10-9- |
| InChIKey | UHHZBGOLLJSHPL-HZJYTTRNNA-N |
| Mol Weight | 558.7 g/mol |
| Molecular Formula | C29H50O10 |
| Exact Mass | 558.340398 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | I2pKqVNly0L |
|---|---|
| Name | MGDG 4:0_16:2 |
| Classification | Glycerolipids [GL] |
| Comments | Monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 558.340397800 u |
| Formula | C29H50O10 |
| InChI | InChI=1S/C29H50O10/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-25(32)38-22(20-36-24(31)17-4-2)21-37-29-28(35)27(34)26(33)23(19-30)39-29/h6-7,9-10,22-23,26-30,33-35H,3-5,8,11-21H2,1-2H3/b7-6-,10-9- |
| InChIKey | UHHZBGOLLJSHPL-HZJYTTRNNA-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 | CCC\C=C/C\C=C/CCCCCCCC(=O)OC(COC1OC(CO)C(O)C(O)C1O)COC(=O)CCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |