| SpectraBase Spectrum ID |
AfpeZXIxUBO |
| Name |
DGDG O-21:1_13:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked digalactosyldiacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
902.633057564 u |
| Formula |
C49H90O14 |
| InChI |
InChI=1S/C49H90O14/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-58-35-38(61-41(51)32-30-28-26-24-14-12-10-8-6-4-2)36-59-48-47(57)45(55)43(53)40(63-48)37-60-49-46(56)44(54)42(52)39(34-50)62-49/h8,10,17-18,38-40,42-50,52-57H,3-7,9,11-16,19-37H2,1-2H3/b10-8-,18-17- |
| InChIKey |
MJXRMMTZOOQOOI-QWWZQHMWNA-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 |
CCCCCCCCC\C=C/CCCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCC\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
