TG O-18:5_16:2_22:6

SpectraBase Compound ID	HFX4GBTwE6J
InChI	InChI=1S/C59H90O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-35-37-40-43-46-49-52-58(60)63-56-57(64-59(61)53-50-47-44-41-38-34-24-21-18-15-12-9-6-3)55-62-54-51-48-45-42-39-36-33-28-26-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-21,24-28,30-31,35-37,39,43,45-46,48,57H,4-6,9,13-14,18,22-23,29,32-34,38,40-42,44,47,49-56H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,24-21-,27-25-,28-26-,31-30-,37-35-,39-36-,46-43-,48-45-
InChIKey	RGCMFDMHZAZNMW-LLINRFHMNA-N Google Search
Mol Weight	879.4 g/mol
Molecular Formula	C59H90O5
Exact Mass	878.678826 g/mol

View the Full Spectrum for FREE!

SpectraBase Spectrum ID	3I7bpynVIG8
Name	TG O-18:5_16:2_22:6
Classification	Glycerolipids [GL]
Comments	Ether-linked triacylglycerol
Copyright	Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	878.678825993 u
Formula	C59H90O5
InChI	InChI=1S/C59H90O5/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-35-37-40-43-46-49-52-58(60)63-56-57(64-59(61)53-50-47-44-41-38-34-24-21-18-15-12-9-6-3)55-62-54-51-48-45-42-39-36-33-28-26-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-21,24-28,30-31,35-37,39,43,45-46,48,57H,4-6,9,13-14,18,22-23,29,32-34,38,40-42,44,47,49-56H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,24-21-,27-25-,28-26-,31-30-,37-35-,39-36-,46-43-,48-45-
InChIKey	RGCMFDMHZAZNMW-LLINRFHMNA-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	CCC\C=C/C\C=C/CCCCCCCC(=O)OC(COCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\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