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DG 35:0_16:4

View entire compound with spectra: 1 MS (LC)

DG 35:0_16:4
SpectraBase Compound ID 4sN0pFljqr9
InChI InChI=1S/C54H98O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-38-40-42-44-46-48-53(56)58-51-52(50-55)59-54(57)49-47-45-43-41-39-36-16-14-12-10-8-6-4-2/h6,8,12,14,36,39,43,45,52,55H,3-5,7,9-11,13,15-35,37-38,40-42,44,46-51H2,1-2H3/b8-6-,14-12-,39-36-,45-43-
InChIKey FETZSLMNQHWVOV-CXWXRPIENA-N
Mol Weight 827.4 g/mol
Molecular Formula C54H98O5
Exact Mass 826.741426 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID JyFeSkwJAmF
Name DG 35:0_16:4
Classification Glycerolipids [GL]
Comments Diacylglycerol
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 826.741426251 u
Formula C54H98O5
InChI InChI=1S/C54H98O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-38-40-42-44-46-48-53(56)58-51-52(50-55)59-54(57)49-47-45-43-41-39-36-16-14-12-10-8-6-4-2/h6,8,12,14,36,39,43,45,52,55H,3-5,7,9-11,13,15-35,37-38,40-42,44,46-51H2,1-2H3/b8-6-,14-12-,39-36-,45-43-
InChIKey FETZSLMNQHWVOV-CXWXRPIENA-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 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES