TG O-22:6_18:0_20:5

SpectraBase Compound ID	JIiOWGC1Lxk
InChI	InChI=1S/C63H102O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-37-40-43-46-49-52-55-58-66-59-61(68-63(65)57-54-51-48-45-42-39-35-27-24-21-18-15-12-9-6-3)60-67-62(64)56-53-50-47-44-41-38-36-33-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-26,28-29,31-32,36-38,40,44,46-47,49,61H,4-6,9,12-15,18,21-24,27,30,33-35,39,41-43,45,48,50-60H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-,32-31-,38-36-,40-37-,47-44-,49-46-
InChIKey	CJGGXCLJZPFCOP-LSZWWATONA-N Google Search
Mol Weight	939.5 g/mol
Molecular Formula	C63H102O5
Exact Mass	938.772726 g/mol

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SpectraBase Spectrum ID	G0ksMpwLRWD
Name	TG O-22:6_18:0_20:5
Classification	Glycerolipids [GL]
Comments	Ether-linked triacylglycerol
Copyright	Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	938.772726379 u
Formula	C63H102O5
InChI	InChI=1S/C63H102O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-37-40-43-46-49-52-55-58-66-59-61(68-63(65)57-54-51-48-45-42-39-35-27-24-21-18-15-12-9-6-3)60-67-62(64)56-53-50-47-44-41-38-36-33-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-26,28-29,31-32,36-38,40,44,46-47,49,61H,4-6,9,12-15,18,21-24,27,30,33-35,39,41-43,45,48,50-60H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-,32-31-,38-36-,40-37-,47-44-,49-46-
InChIKey	CJGGXCLJZPFCOP-LSZWWATONA-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	CCCCCCCCCCCCCCCCCC(=O)OC(COCCC\C=C/C\C=C/C\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