| SpectraBase Compound ID | Hg8kQWhL0ps |
|---|---|
| InChI | InChI=1S/C37H70O9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-43-29-31(45-33(39)26-24-6-4-2)30-44-37-36(42)35(41)34(40)32(28-38)46-37/h12-13,31-32,34-38,40-42H,3-11,14-30H2,1-2H3/b13-12- |
| InChIKey | CXUURFYKHVVVPP-SEYXRHQNNA-N |
| Mol Weight | 659.0 g/mol |
| Molecular Formula | C37H70O9 |
| Exact Mass | 658.501984 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6rd9M5s1FE0 |
|---|---|
| Name | MGDG O-22:1_6:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 658.501983825 u |
| Formula | C37H70O9 |
| InChI | InChI=1S/C37H70O9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-43-29-31(45-33(39)26-24-6-4-2)30-44-37-36(42)35(41)34(40)32(28-38)46-37/h12-13,31-32,34-38,40-42H,3-11,14-30H2,1-2H3/b13-12- |
| InChIKey | CXUURFYKHVVVPP-SEYXRHQNNA-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/CCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |