| SpectraBase Spectrum ID |
Jw6u5Fy68yn |
| Name |
DGDG 21:0_22:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1040.737522634 u |
| Formula |
C58H104O15 |
| InChI |
InChI=1S/C58H104O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-50(61)71-46(43-68-49(60)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)44-69-57-56(67)54(65)52(63)48(73-57)45-70-58-55(66)53(64)51(62)47(42-59)72-58/h11,13,17,19,23,25,46-48,51-59,62-67H,3-10,12,14-16,18,20-22,24,26-45H2,1-2H3/b13-11-,19-17-,25-23- |
| InChIKey |
IQDDUYNBBQDJJS-OMSOWKJYNA-N |
| Ion Polarity |
N |
| 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+CH3COO]- |
| SMILES |
CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
