| SpectraBase Compound ID | HC18SpEITlC |
|---|---|
| InChI | InChI=1S/C26H46O10/c1-3-5-6-7-8-9-10-11-12-13-15-22(29)35-19(17-33-21(28)14-4-2)18-34-26-25(32)24(31)23(30)20(16-27)36-26/h6-7,19-20,23-27,30-32H,3-5,8-18H2,1-2H3/b7-6- |
| InChIKey | GJKSXUQLCLZMLI-SREVYHEPNA-N |
| Mol Weight | 518.6 g/mol |
| Molecular Formula | C26H46O10 |
| Exact Mass | 518.309098 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | FNXovAeRAVG |
|---|---|
| Name | MGDG 4:0_13:1 |
| Classification | Glycerolipids [GL] |
| Comments | Monogalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 518.309097671 u |
| Formula | C26H46O10 |
| InChI | InChI=1S/C26H46O10/c1-3-5-6-7-8-9-10-11-12-13-15-22(29)35-19(17-33-21(28)14-4-2)18-34-26-25(32)24(31)23(30)20(16-27)36-26/h6-7,19-20,23-27,30-32H,3-5,8-18H2,1-2H3/b7-6- |
| InChIKey | GJKSXUQLCLZMLI-SREVYHEPNA-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 | CCC\C=C/CCCCCCCC(=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 |