| SpectraBase Compound ID | LaEhIu5ch7N |
|---|---|
| InChI | InChI=1S/C40H74O10/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-35(42)47-31-33(32-48-40-39(46)38(45)37(44)34(30-41)50-40)49-36(43)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,33-34,37-41,44-46H,3-11,13,15-32H2,1-2H3/b14-12- |
| InChIKey | WJXPQUSHJDDONV-OWBHPGMINA-N |
| Mol Weight | 715.0 g/mol |
| Molecular Formula | C40H74O10 |
| Exact Mass | 714.528199 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | QehSoZQ1RH |
|---|---|
| Name | MGDG 16:0_15:1 |
| Classification | Glycerolipids [GL] |
| Comments | Monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 714.528198573 u |
| Formula | C40H74O10 |
| InChI | InChI=1S/C40H74O10/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-35(42)47-31-33(32-48-40-39(46)38(45)37(44)34(30-41)50-40)49-36(43)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,33-34,37-41,44-46H,3-11,13,15-32H2,1-2H3/b14-12- |
| InChIKey | WJXPQUSHJDDONV-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+CH3COO]- |
| SMILES | CCCCCCCCCCCCCCCC(=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 |