| SpectraBase Compound ID | A3VKZXwuRmA |
|---|---|
| InChI | InChI=1S/C34H66O9/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-30(36)42-28(26-40-24-22-20-18-10-8-6-4-2)27-41-34-33(39)32(38)31(37)29(25-35)43-34/h28-29,31-35,37-39H,3-27H2,1-2H3 |
| InChIKey | ZTYIXLXIYSYLQJ-UHFFFAOYNA-N |
| Mol Weight | 618.9 g/mol |
| Molecular Formula | C34H66O9 |
| Exact Mass | 618.470684 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | HVrXaiMnt7I |
|---|---|
| Name | MGDG O-9:0_16:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 618.470683696 u |
| Formula | C34H66O9 |
| InChI | InChI=1S/C34H66O9/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-30(36)42-28(26-40-24-22-20-18-10-8-6-4-2)27-41-34-33(39)32(38)31(37)29(25-35)43-34/h28-29,31-35,37-39H,3-27H2,1-2H3 |
| InChIKey | ZTYIXLXIYSYLQJ-UHFFFAOYNA-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+NH4]+ |
| SMILES | CCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |