| SpectraBase Compound ID | 1lbChK1KqMC |
|---|---|
| InChI | InChI=1S/C45H86O9/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-51-37-39(53-41(47)34-32-30-8-6-4-2)38-52-45-44(50)43(49)42(48)40(36-46)54-45/h15-16,39-40,42-46,48-50H,3-14,17-38H2,1-2H3/b16-15- |
| InChIKey | ZHNKYIRPGIHKGZ-NXVVXOECNA-N |
| Mol Weight | 771.2 g/mol |
| Molecular Formula | C45H86O9 |
| Exact Mass | 770.627184 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | KIjdM9oAsWf |
|---|---|
| Name | MGDG O-28:1_8:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 770.627184340 u |
| Formula | C45H86O9 |
| InChI | InChI=1S/C45H86O9/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-51-37-39(53-41(47)34-32-30-8-6-4-2)38-52-45-44(50)43(49)42(48)40(36-46)54-45/h15-16,39-40,42-46,48-50H,3-14,17-38H2,1-2H3/b16-15- |
| InChIKey | ZHNKYIRPGIHKGZ-NXVVXOECNA-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 | CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |