| SpectraBase Spectrum ID |
1kJRRBh9y3C |
| Name |
DGDG O-16:2_20:2 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
926.633057564 u |
| Formula |
C51H90O14 |
| InChI |
InChI=1S/C51H90O14/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-43(53)63-40(37-60-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2)38-61-50-49(59)47(57)45(55)42(65-50)39-62-51-48(58)46(56)44(54)41(36-52)64-51/h8,10-11,13-14,16-17,19,40-42,44-52,54-59H,3-7,9,12,15,18,20-39H2,1-2H3/b10-8-,13-11-,16-14-,19-17- |
| InChIKey |
TXRKQMSXOMFRRX-XUFHYYMQNA-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 |
CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OC(COCCCCCCCC\C=C/C\C=C/CCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
