TG O-16:2_20:5_22:6

SpectraBase Compound ID	KkszFGHmNPl
InChI	InChI=1S/C61H94O5/c1-4-7-10-13-16-19-22-25-28-30-31-33-34-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)66-61(63)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-21,24-26,28-29,31,33,35-37,39,43,45-46,48,59H,4-6,9,13-14,18,22-23,27,30,32,34,38,40-42,44,47,49-58H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,24-21-,28-25-,29-26-,33-31-,37-35-,39-36-,46-43-,48-45-
InChIKey	GYJQBTHIDNWUSA-YHOQWICRNA-N Google Search
Mol Weight	907.4 g/mol
Molecular Formula	C61H94O5
Exact Mass	906.710126 g/mol

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SpectraBase Spectrum ID	LDblZXrtNTs
Name	TG O-16:2_20:5_22:6
Classification	Glycerolipids [GL]
Comments	Ether-linked triacylglycerol
Copyright	Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	906.710126122 u
Formula	C61H94O5
InChI	InChI=1S/C61H94O5/c1-4-7-10-13-16-19-22-25-28-30-31-33-34-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-27-24-21-18-15-12-9-6-3)66-61(63)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-21,24-26,28-29,31,33,35-37,39,43,45-46,48,59H,4-6,9,13-14,18,22-23,27,30,32,34,38,40-42,44,47,49-58H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,24-21-,28-25-,29-26-,33-31-,37-35-,39-36-,46-43-,48-45-
InChIKey	GYJQBTHIDNWUSA-YHOQWICRNA-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+Na]+
SMILES	CCC\C=C/C\C=C/CCCCCCCCOCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=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