| SpectraBase Spectrum ID |
6RXQLpmqdyC |
| Name |
DGDG O-18:1_28:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1066.789558208 u |
| Formula |
C61H110O14 |
| InChI |
InChI=1S/C61H110O14/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-53(63)73-50(47-70-45-43-41-39-37-35-33-31-20-18-16-14-12-10-8-6-4-2)48-71-60-59(69)57(67)55(65)52(75-60)49-72-61-58(68)56(66)54(64)51(46-62)74-61/h15,17-18,20-22,24-25,50-52,54-62,64-69H,3-14,16,19,23,26-49H2,1-2H3/b17-15-,20-18-,22-21-,25-24- |
| InChIKey |
IRGRHJSUTMSRDF-GCQNBNGXNA-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/CCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
