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DG O-16:1_9:0
SpectraBase Compound ID BqWX2ycHbf9
InChI InChI=1S/C28H54O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-31-26-27(25-29)32-28(30)23-21-19-10-8-6-4-2/h12-13,27,29H,3-11,14-26H2,1-2H3/b13-12-
InChIKey JPASQIKDYCATSY-SEYXRHQNNA-N
Mol Weight 454.7 g/mol
Molecular Formula C28H54O4
Exact Mass 454.40221 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 3eTINvIjJ1k
Name DG O-16:1_9:0
Classification Glycerolipids [GL]
Comments Ether-linked diacylglycerol
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 454.402210215 u
Formula C28H54O4
InChI InChI=1S/C28H54O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24-31-26-27(25-29)32-28(30)23-21-19-10-8-6-4-2/h12-13,27,29H,3-11,14-26H2,1-2H3/b13-12-
InChIKey JPASQIKDYCATSY-SEYXRHQNNA-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 CCCCCCCCC(=O)OC(CO)COCCCCCCCC\C=C/CCCCCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES