| SpectraBase Spectrum ID |
ChXxup74ZpF |
| Name |
DGDG 22:1_16:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
966.627972183 u |
| Formula |
C53H90O15 |
| InChI |
InChI=1S/C53H90O15/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-44(55)63-38-41(66-45(56)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2)39-64-52-51(62)49(60)47(58)43(68-52)40-65-53-50(61)48(59)46(57)42(37-54)67-53/h6,8,12,14,17-18,23,26,30,32,41-43,46-54,57-62H,3-5,7,9-11,13,15-16,19-22,24-25,27-29,31,33-40H2,1-2H3/b8-6-,14-12-,18-17-,26-23-,32-30- |
| InChIKey |
JCCUHJOWODVOJA-ZILJOSLTNA-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 |
CCCCCCCC\C=C/CCCCCCCCCCCC(=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/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
