| SpectraBase Compound ID | 3taJFurfbBf |
|---|---|
| InChI | InChI=1S/C38H72O10/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-27-34(41)47-31(29-45-33(40)26-24-22-8-6-4-2)30-46-38-37(44)36(43)35(42)32(28-39)48-38/h31-32,35-39,42-44H,3-30H2,1-2H3 |
| InChIKey | UVGDVOXEVGKDCQ-UHFFFAOYNA-N |
| Mol Weight | 689.0 g/mol |
| Molecular Formula | C38H72O10 |
| Exact Mass | 688.512549 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8Hchgp4H3eM |
|---|---|
| Name | MGDG 8:0_21:0 |
| Classification | Glycerolipids [GL] |
| Comments | Monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 688.512548508 u |
| Formula | C38H72O10 |
| InChI | InChI=1S/C38H72O10/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-27-34(41)47-31(29-45-33(40)26-24-22-8-6-4-2)30-46-38-37(44)36(43)35(42)32(28-39)48-38/h31-32,35-39,42-44H,3-30H2,1-2H3 |
| InChIKey | UVGDVOXEVGKDCQ-UHFFFAOYNA-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+HCOO]- |
| SMILES | CCCCCCCCCCCCCCCCCCCCC(=O)OC(COC1OC(CO)C(O)C(O)C1O)COC(=O)CCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |