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TG O-16:2_10:0_22:0
SpectraBase Compound ID 32jPb8AeOmW
InChI InChI=1S/C51H96O5/c1-4-7-10-13-16-18-20-22-24-25-26-27-28-29-31-33-36-38-41-44-50(52)55-48-49(56-51(53)45-42-39-35-15-12-9-6-3)47-54-46-43-40-37-34-32-30-23-21-19-17-14-11-8-5-2/h11,14,19,21,49H,4-10,12-13,15-18,20,22-48H2,1-3H3/b14-11-,21-19-
InChIKey AFFUOZOUGRVQQT-FIBJHCEQNA-N
Mol Weight 789.3 g/mol
Molecular Formula C51H96O5
Exact Mass 788.725776 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 2KzNMvAHCFL
Name TG O-16:2_10:0_22:0
Classification Glycerolipids [GL]
Comments Ether-linked triacylglycerol
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 788.725776186 u
Formula C51H96O5
InChI InChI=1S/C51H96O5/c1-4-7-10-13-16-18-20-22-24-25-26-27-28-29-31-33-36-38-41-44-50(52)55-48-49(56-51(53)45-42-39-35-15-12-9-6-3)47-54-46-43-40-37-34-32-30-23-21-19-17-14-11-8-5-2/h11,14,19,21,49H,4-10,12-13,15-18,20,22-48H2,1-3H3/b14-11-,21-19-
InChIKey AFFUOZOUGRVQQT-FIBJHCEQNA-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 CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COCCCCCCCC\C=C/C\C=C/CCC)OC(=O)CCCCCCCCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES