| SpectraBase Spectrum ID |
IGxt5481NnK |
| Name |
DGDG O-21:2_20:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
994.695657822 u |
| Formula |
C56H98O14 |
| InChI |
InChI=1S/C56H98O14/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-65-42-45(68-48(58)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2)43-66-55-54(64)52(62)50(60)47(70-55)44-67-56-53(63)51(61)49(59)46(41-57)69-56/h6,8,12-15,18-21,45-47,49-57,59-64H,3-5,7,9-11,16-17,22-44H2,1-2H3/b8-6-,14-12-,15-13-,20-18-,21-19- |
| InChIKey |
XRPUWXACPRYXNQ-BLKLUFERNA-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 |
CCCCCC\C=C/C\C=C/CCCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCCC\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 |
