TG O-16:0_18:5_22:6

SpectraBase Compound ID	BTJiylGPs8m
InChI	InChI=1S/C59H94O5/c1-4-7-10-13-16-19-22-25-28-29-30-31-33-34-37-40-43-46-49-52-58(60)63-56-57(55-62-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)64-59(61)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-26,28,30-32,34,37-38,41,43,46-47,50,57H,4-6,9,12-15,18,21-24,27,29,33,35-36,39-40,42,44-45,48-49,51-56H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,31-30-,32-26-,37-34-,41-38-,46-43-,50-47-
InChIKey	PTTYDANJPGEHDW-GYMRAFEGNA-N Google Search
Mol Weight	883.4 g/mol
Molecular Formula	C59H94O5
Exact Mass	882.710126 g/mol

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SpectraBase Spectrum ID	Jq1mNaysVSR
Name	TG O-16:0_18:5_22:6
Classification	Glycerolipids [GL]
Comments	Ether-linked triacylglycerol
Copyright	Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	882.710126122 u
Formula	C59H94O5
InChI	InChI=1S/C59H94O5/c1-4-7-10-13-16-19-22-25-28-29-30-31-33-34-37-40-43-46-49-52-58(60)63-56-57(55-62-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)64-59(61)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-26,28,30-32,34,37-38,41,43,46-47,50,57H,4-6,9,12-15,18,21-24,27,29,33,35-36,39-40,42,44-45,48-49,51-56H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,31-30-,32-26-,37-34-,41-38-,46-43-,50-47-
InChIKey	PTTYDANJPGEHDW-GYMRAFEGNA-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	CCCCCCCCCCCCCCCCOCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)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