| SpectraBase Compound ID | 5CeZA0Tjksd |
|---|---|
| InChI | InChI=1S/C31H56O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-37-23-26(39-25(2)33)24-38-31-30(36)29(35)28(34)27(22-32)40-31/h7-8,10-11,26-32,34-36H,3-6,9,12-24H2,1-2H3/b8-7-,11-10- |
| InChIKey | XNOMPZPNXHQPCO-NQLNTKRDNA-N |
| Mol Weight | 572.8 g/mol |
| Molecular Formula | C31H56O9 |
| Exact Mass | 572.392433 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Cxw98ct2CmQ |
|---|---|
| Name | MGDG O-20:2_2:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 572.392433374 u |
| Formula | C31H56O9 |
| InChI | InChI=1S/C31H56O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-37-23-26(39-25(2)33)24-38-31-30(36)29(35)28(34)27(22-32)40-31/h7-8,10-11,26-32,34-36H,3-6,9,12-24H2,1-2H3/b8-7-,11-10- |
| InChIKey | XNOMPZPNXHQPCO-NQLNTKRDNA-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 | CCCCC\C=C/C\C=C/CCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(C)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |