TG O-18:5_20:1_22:6

SpectraBase Compound ID	IPTyagWKY3K
InChI	InChI=1S/C63H100O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-35-38-41-44-47-50-53-56-62(64)67-60-61(59-66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)68-63(65)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25-30,32,34,38,40-41,43,47,49-50,52,61H,4-6,8,11,13-15,17,20,22-24,31,33,35-37,39,42,44-46,48,51,53-60H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,29-26-,30-27-,34-32-,41-38-,43-40-,50-47-,52-49-
InChIKey	MFQHSYGEPNSWGQ-NZAAMVKANA-N Google Search
Mol Weight	937.5 g/mol
Molecular Formula	C63H100O5
Exact Mass	936.757076 g/mol

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SpectraBase Spectrum ID	1quDKQok8Sh
Name	TG O-18:5_20:1_22:6
Classification	Glycerolipids [GL]
Comments	Ether-linked triacylglycerol
Copyright	Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	936.757076315 u
Formula	C63H100O5
InChI	InChI=1S/C63H100O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-35-38-41-44-47-50-53-56-62(64)67-60-61(59-66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)68-63(65)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25-30,32,34,38,40-41,43,47,49-50,52,61H,4-6,8,11,13-15,17,20,22-24,31,33,35-37,39,42,44-46,48,51,53-60H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,29-26-,30-27-,34-32-,41-38-,43-40-,50-47-,52-49-
InChIKey	MFQHSYGEPNSWGQ-NZAAMVKANA-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	CCCCCCCC\C=C/CCCCCCCCCC(=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