| SpectraBase Compound ID | 9kG4AfRdxV5 |
|---|---|
| InChI | InChI=1S/C51H96O14/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-43(53)63-40(37-60-35-33-31-10-8-6-4-2)38-61-50-49(59)47(57)45(55)42(65-50)39-62-51-48(58)46(56)44(54)41(36-52)64-51/h16-17,40-42,44-52,54-59H,3-15,18-39H2,1-2H3/b17-16- |
| InChIKey | PKYOPYQSACCDJA-MSUUIHNZNA-N |
| Mol Weight | 933.3 g/mol |
| Molecular Formula | C51H96O14 |
| Exact Mass | 932.680008 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1V5W2Qsfpqd |
|---|---|
| Name | DGDG O-8:0_28:1 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 932.680007757 u |
| Formula | C51H96O14 |
| InChI | InChI=1S/C51H96O14/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-43(53)63-40(37-60-35-33-31-10-8-6-4-2)38-61-50-49(59)47(57)45(55)42(65-50)39-62-51-48(58)46(56)44(54)41(36-52)64-51/h16-17,40-42,44-52,54-59H,3-15,18-39H2,1-2H3/b17-16- |
| InChIKey | PKYOPYQSACCDJA-MSUUIHNZNA-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+Na]+ |
| SMILES | CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |