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MGDG O-28:3_5:0
SpectraBase Compound ID CHtn4mZsem7
InChI InChI=1S/C42H76O9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-48-34-36(50-38(44)31-6-4-2)35-49-42-41(47)40(46)39(45)37(33-43)51-42/h11-12,14-15,17-18,36-37,39-43,45-47H,3-10,13,16,19-35H2,1-2H3/b12-11-,15-14-,18-17-
InChIKey QRCLRCLQQXNOOS-IHDWIWDKNA-N
Mol Weight 725.1 g/mol
Molecular Formula C42H76O9
Exact Mass 724.548934 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 1za5y8BGsrX
Name MGDG O-28:3_5:0
Classification Glycerolipids [GL]
Comments Ether-linked monogalactosyldiacylglycerol
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 724.548934018 u
Formula C42H76O9
InChI InChI=1S/C42H76O9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-48-34-36(50-38(44)31-6-4-2)35-49-42-41(47)40(46)39(45)37(33-43)51-42/h11-12,14-15,17-18,36-37,39-43,45-47H,3-10,13,16,19-35H2,1-2H3/b12-11-,15-14-,18-17-
InChIKey QRCLRCLQQXNOOS-IHDWIWDKNA-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 CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES