| SpectraBase Compound ID | 2gGz4t3d3by |
|---|---|
| InChI | InChI=1S/C45H84O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-51-37-39(38-52-45-44(50)43(49)42(48)40(36-46)54-45)53-41(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,42-46,48-50H,3-16,21-38H2,1-2H3/b19-17-,20-18- |
| InChIKey | HTRDGQGDQREALD-CLFAGFIQNA-N |
| Mol Weight | 769.2 g/mol |
| Molecular Formula | C45H84O9 |
| Exact Mass | 768.611534 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | DhKoAUe6JI7 |
|---|---|
| Name | MGDG O-18:1_18:1 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 768.611534276 u |
| Formula | C45H84O9 |
| InChI | InChI=1S/C45H84O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-51-37-39(38-52-45-44(50)43(49)42(48)40(36-46)54-45)53-41(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,39-40,42-46,48-50H,3-16,21-38H2,1-2H3/b19-17-,20-18- |
| InChIKey | HTRDGQGDQREALD-CLFAGFIQNA-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 | CCCCCCCC\C=C/CCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |