| SpectraBase Compound ID | 58lHBaNSvBs |
|---|---|
| InChI | InChI=1S/C42H80O9/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-48-34-36(35-49-42-41(47)40(46)39(45)37(33-43)51-42)50-38(44)31-29-27-25-23-12-10-8-6-4-2/h16-17,36-37,39-43,45-47H,3-15,18-35H2,1-2H3/b17-16- |
| InChIKey | MLRSSXYIRTUPKS-MSUUIHNZNA-N |
| Mol Weight | 729.1 g/mol |
| Molecular Formula | C42H80O9 |
| Exact Mass | 728.580234 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3t5CGWGX00H |
|---|---|
| Name | MGDG O-21:1_12:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 728.580234147 u |
| Formula | C42H80O9 |
| InChI | InChI=1S/C42H80O9/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-48-34-36(35-49-42-41(47)40(46)39(45)37(33-43)51-42)50-38(44)31-29-27-25-23-12-10-8-6-4-2/h16-17,36-37,39-43,45-47H,3-15,18-35H2,1-2H3/b17-16- |
| InChIKey | MLRSSXYIRTUPKS-MSUUIHNZNA-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+Na]+ |
| SMILES | CCCCCCCCCCCC(=O)OC(COCCCCCCCCCC\C=C/CCCCCCCCC)COC1OC(CO)C(O)C(O)C1O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |