| SpectraBase Compound ID | 6JmTsIT6rmL |
|---|---|
| InChI | InChI=1S/C29H52O15/c1-3-5-7-8-9-10-12-21(32)42-17(14-39-20(31)11-6-4-2)15-40-28-27(38)25(36)23(34)19(44-28)16-41-29-26(37)24(35)22(33)18(13-30)43-29/h17-19,22-30,33-38H,3-16H2,1-2H3 |
| InChIKey | IPWZAPQTUCSKQY-UHFFFAOYNA-N |
| Mol Weight | 640.7 g/mol |
| Molecular Formula | C29H52O15 |
| Exact Mass | 640.330621 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | HwGk33v2PfM |
|---|---|
| Name | DGDG 5:0_9:0 |
| Classification | Glycerolipids [GL] |
| Comments | Digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 640.330620959 u |
| Formula | C29H52O15 |
| InChI | InChI=1S/C29H52O15/c1-3-5-7-8-9-10-12-21(32)42-17(14-39-20(31)11-6-4-2)15-40-28-27(38)25(36)23(34)19(44-28)16-41-29-26(37)24(35)22(33)18(13-30)43-29/h17-19,22-30,33-38H,3-16H2,1-2H3 |
| InChIKey | IPWZAPQTUCSKQY-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 | CCCCCCCCC(=O)OC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)COC(=O)CCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |