| SpectraBase Compound ID | DglNaZs3eCH |
|---|---|
| InChI | InChI=1S/C69H132O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-60(71)79-54-57(55-80-68-67(78)65(76)63(74)59(84-68)56-81-69-66(77)64(75)62(73)58(53-70)83-69)82-61(72)52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h57-59,62-70,73-78H,3-56H2,1-2H3 |
| InChIKey | IJVZJTOXTJIKDP-UHFFFAOYNA-N |
| Mol Weight | 1201.8 g/mol |
| Molecular Formula | C69H132O15 |
| Exact Mass | 1200.956624 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | LlM5q6AhyCx |
|---|---|
| Name | DGDG 27:0_27:0 |
| Classification | Glycerolipids [GL] |
| Comments | Digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1200.956623535 u |
| Formula | C69H132O15 |
| InChI | InChI=1S/C69H132O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-60(71)79-54-57(55-80-68-67(78)65(76)63(74)59(84-68)56-81-69-66(77)64(75)62(73)58(53-70)83-69)82-61(72)52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h57-59,62-70,73-78H,3-56H2,1-2H3 |
| InChIKey | IJVZJTOXTJIKDP-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |