| SpectraBase Compound ID | JraioFbzLWK |
|---|---|
| InChI | InChI=1S/C35H64O10/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-31(38)44-28(26-42-30(37)23-4-2)27-43-35-34(41)33(40)32(39)29(25-36)45-35/h11-12,28-29,32-36,39-41H,3-10,13-27H2,1-2H3/b12-11- |
| InChIKey | ZNJXVWPHYYQKHI-QXMHVHEDNA-N |
| Mol Weight | 644.9 g/mol |
| Molecular Formula | C35H64O10 |
| Exact Mass | 644.449948 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | ISOVmOgfxPM |
|---|---|
| Name | MGDG 4:0_22:1 |
| Classification | Glycerolipids [GL] |
| Comments | Monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 644.449948251 u |
| Formula | C35H64O10 |
| InChI | InChI=1S/C35H64O10/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-31(38)44-28(26-42-30(37)23-4-2)27-43-35-34(41)33(40)32(39)29(25-36)45-35/h11-12,28-29,32-36,39-41H,3-10,13-27H2,1-2H3/b12-11- |
| InChIKey | ZNJXVWPHYYQKHI-QXMHVHEDNA-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 | CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC(COC1OC(CO)C(O)C(O)C1O)COC(=O)CCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |