| SpectraBase Compound ID | LQ5QcIUKneO |
|---|---|
| InChI | InChI=1S/C34H64O9/c1-3-5-7-9-11-13-14-16-18-20-22-24-40-26-28(27-41-34-33(39)32(38)31(37)29(25-35)43-34)42-30(36)23-21-19-17-15-12-10-8-6-4-2/h7,9,28-29,31-35,37-39H,3-6,8,10-27H2,1-2H3/b9-7- |
| InChIKey | JNWLKQDYIFHZKL-CLFYSBASNA-N |
| Mol Weight | 616.9 g/mol |
| Molecular Formula | C34H64O9 |
| Exact Mass | 616.455034 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1glDQ1WOqmh |
|---|---|
| Name | MGDG O-13:1_12:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 616.455033632 u |
| Formula | C34H64O9 |
| InChI | InChI=1S/C34H64O9/c1-3-5-7-9-11-13-14-16-18-20-22-24-40-26-28(27-41-34-33(39)32(38)31(37)29(25-35)43-34)42-30(36)23-21-19-17-15-12-10-8-6-4-2/h7,9,28-29,31-35,37-39H,3-6,8,10-27H2,1-2H3/b9-7- |
| InChIKey | JNWLKQDYIFHZKL-CLFYSBASNA-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 | CCCCCCCCCCCC(=O)OC(COCCCCCCCC\C=C/CCC)COC1OC(CO)C(O)C(O)C1O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |