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TG O-16:4_16:1_20:5
SpectraBase Compound ID EnX9Fdk0IMw
InChI InChI=1S/C55H88O5/c1-4-7-10-13-16-19-22-25-27-28-29-31-33-36-39-42-45-48-54(56)59-52-53(51-58-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2)60-55(57)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3/h7-8,10-11,16-17,19-21,24-27,29,31-32,36,38-39,41,53H,4-6,9,12-15,18,22-23,28,30,33-35,37,40,42-52H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,24-21-,27-25-,31-29-,32-26-,39-36-,41-38-
InChIKey UEWDUVAOHQOTAY-JJIQRLBDNA-N
Mol Weight 829.3 g/mol
Molecular Formula C55H88O5
Exact Mass 828.663176 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID hzmGpGKSFv
Name TG O-16:4_16:1_20:5
Classification Glycerolipids [GL]
Comments Ether-linked triacylglycerol
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 828.663175929 u
Formula C55H88O5
InChI InChI=1S/C55H88O5/c1-4-7-10-13-16-19-22-25-27-28-29-31-33-36-39-42-45-48-54(56)59-52-53(51-58-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2)60-55(57)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3/h7-8,10-11,16-17,19-21,24-27,29,31-32,36,38-39,41,53H,4-6,9,12-15,18,22-23,28,30,33-35,37,40,42-52H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,24-21-,27-25-,31-29-,32-26-,39-36-,41-38-
InChIKey UEWDUVAOHQOTAY-JJIQRLBDNA-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 CCCCCC\C=C/CCCCCCCC(=O)OC(COCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCC\C=C/C\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