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DGDG O-13:1_27:0
SpectraBase Compound ID qeLY5Bc566
InChI InChI=1S/C55H104O14/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-47(57)67-44(41-64-39-37-35-33-31-29-14-12-10-8-6-4-2)42-65-54-53(63)51(61)49(59)46(69-54)43-66-55-52(62)50(60)48(58)45(40-56)68-55/h8,10,44-46,48-56,58-63H,3-7,9,11-43H2,1-2H3/b10-8-
InChIKey HHTDJGUQZKCWJZ-NTMALXAHNA-N
Mol Weight 989.4 g/mol
Molecular Formula C55H104O14
Exact Mass 988.742608 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 9YhijLHhdaq
Name DGDG O-13:1_27:0
Classification Glycerolipids [GL]
Comments Ether-linked digalactosyldiacylglycerol
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 988.742608015 u
Formula C55H104O14
InChI InChI=1S/C55H104O14/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-47(57)67-44(41-64-39-37-35-33-31-29-14-12-10-8-6-4-2)42-65-54-53(63)51(61)49(59)46(69-54)43-66-55-52(62)50(60)48(58)45(40-56)68-55/h8,10,44-46,48-56,58-63H,3-7,9,11-43H2,1-2H3/b10-8-
InChIKey HHTDJGUQZKCWJZ-NTMALXAHNA-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 CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCC\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