| SpectraBase Compound ID | HsPNiYif5ao |
|---|---|
| InChI | InChI=1S/C57H106O14/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-41-66-43-46(69-49(59)40-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2)44-67-56-55(65)53(63)51(61)48(71-56)45-68-57-54(64)52(62)50(60)47(42-58)70-57/h17-20,46-48,50-58,60-65H,3-16,21-45H2,1-2H3/b19-17-,20-18- |
| InChIKey | JBPKCXGMBVOJKW-CLFAGFIQNA-N |
| Mol Weight | 1015.5 g/mol |
| Molecular Formula | C57H106O14 |
| Exact Mass | 1014.758258 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1Kcpyz9hASf |
|---|---|
| Name | DGDG O-22:1_20:1 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1014.758258079 u |
| Formula | C57H106O14 |
| InChI | InChI=1S/C57H106O14/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-41-66-43-46(69-49(59)40-38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2)44-67-56-55(65)53(63)51(61)48(71-56)45-68-57-54(64)52(62)50(60)47(42-58)70-57/h17-20,46-48,50-58,60-65H,3-16,21-45H2,1-2H3/b19-17-,20-18- |
| InChIKey | JBPKCXGMBVOJKW-CLFAGFIQNA-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+HCOO]- |
| SMILES | CCCCCCCC\C=C/CCCCCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCCC\C=C/CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |