| SpectraBase Compound ID | 5uwlFgZR7qU |
|---|---|
| InChI | InChI=1S/C41H76O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-36(43)48-32-34(33-49-41-40(47)39(46)38(45)35(31-42)51-41)50-37(44)30-28-26-24-22-19-16-14-12-10-8-6-4-2/h12,14,34-35,38-42,45-47H,3-11,13,15-33H2,1-2H3/b14-12- |
| InChIKey | CDRSMWUHYUXUHO-OWBHPGMINA-N |
| Mol Weight | 729.0 g/mol |
| Molecular Formula | C41H76O10 |
| Exact Mass | 728.543849 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | GIpINvv1Gq9 |
|---|---|
| Name | MGDG 17:0_15:1 |
| Classification | Glycerolipids [GL] |
| Comments | Monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 728.543848637 u |
| Formula | C41H76O10 |
| InChI | InChI=1S/C41H76O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-36(43)48-32-34(33-49-41-40(47)39(46)38(45)35(31-42)51-41)50-37(44)30-28-26-24-22-19-16-14-12-10-8-6-4-2/h12,14,34-35,38-42,45-47H,3-11,13,15-33H2,1-2H3/b14-12- |
| InChIKey | CDRSMWUHYUXUHO-OWBHPGMINA-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 | CCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |