| SpectraBase Compound ID | 6rGwMbO7Lrr |
|---|---|
| InChI | InChI=1S/C41H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(43)48-32-34(33-49-41-40(47)39(46)38(45)35(31-42)51-41)50-37(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,34-35,38-42,45-47H,3-12,17-33H2,1-2H3/b15-13-,16-14- |
| InChIKey | JEVHYEXEBHQRHN-VMNXYWKNNA-N |
| Mol Weight | 727.0 g/mol |
| Molecular Formula | C41H74O10 |
| Exact Mass | 726.528199 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | D7U00RhI1at |
|---|---|
| Name | MGDG 16:1_16:1 |
| Classification | Glycerolipids [GL] |
| Comments | Monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 726.528198573 u |
| Formula | C41H74O10 |
| InChI | InChI=1S/C41H74O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(43)48-32-34(33-49-41-40(47)39(46)38(45)35(31-42)51-41)50-37(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,34-35,38-42,45-47H,3-12,17-33H2,1-2H3/b15-13-,16-14- |
| InChIKey | JEVHYEXEBHQRHN-VMNXYWKNNA-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 | CCCCCC\C=C/CCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |