| SpectraBase Compound ID | EsYQPvBe8UI |
|---|---|
| InChI | InChI=1S/C62H118O15/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-43-45-54(65)75-50(47-72-53(64)44-42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2)48-73-61-60(71)58(69)56(67)52(77-61)49-74-62-59(70)57(68)55(66)51(46-63)76-62/h50-52,55-63,66-71H,3-49H2,1-2H3 |
| InChIKey | QGJLMAKCLKYDEW-UHFFFAOYNA-N |
| Mol Weight | 1103.6 g/mol |
| Molecular Formula | C62H118O15 |
| Exact Mass | 1102.847073 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | IwjHuY0eHX7 |
|---|---|
| Name | DGDG 22:0_25:0 |
| Classification | Glycerolipids [GL] |
| Comments | Digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1102.847073085 u |
| Formula | C62H118O15 |
| InChI | InChI=1S/C62H118O15/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-43-45-54(65)75-50(47-72-53(64)44-42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2)48-73-61-60(71)58(69)56(67)52(77-61)49-74-62-59(70)57(68)55(66)51(46-63)76-62/h50-52,55-63,66-71H,3-49H2,1-2H3 |
| InChIKey | QGJLMAKCLKYDEW-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 | CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)COC(=O)CCCCCCCCCCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |