| SpectraBase Spectrum ID |
9lbiJVBKdIH |
| Name |
DGDG 9:0_22:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
866.502771668 u |
| Formula |
C46H74O15 |
| InChI |
InChI=1S/C46H74O15/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-29-38(49)59-34(31-56-37(48)28-26-24-10-8-6-4-2)32-57-45-44(55)42(53)40(51)36(61-45)33-58-46-43(54)41(52)39(50)35(30-47)60-46/h5,7,11-12,14-15,17-18,20-21,23,25,34-36,39-47,50-55H,3-4,6,8-10,13,16,19,22,24,26-33H2,1-2H3/b7-5-,12-11-,15-14-,18-17-,21-20-,25-23- |
| InChIKey |
HCTIKIPSWPWORS-ZHGRDZPSNA-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)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
