| SpectraBase Spectrum ID |
EtPCnPGAd5J |
| Name |
DGDG 26:0_22:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1104.768822763 u |
| Formula |
C63H108O15 |
| InChI |
InChI=1S/C63H108O15/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-45-54(65)73-48-51(76-55(66)46-44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-4-2)49-74-62-61(72)59(70)57(68)53(78-62)50-75-63-60(71)58(69)56(67)52(47-64)77-63/h6,8,12,14,18,20,27,30,34,36,40,42,51-53,56-64,67-72H,3-5,7,9-11,13,15-17,19,21-26,28-29,31-33,35,37-39,41,43-50H2,1-2H3/b8-6-,14-12-,20-18-,30-27-,36-34-,42-40- |
| InChIKey |
GUHRYALONBMRLJ-XVYGENDNNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCC(=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 |
