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TG O-18:3_16:3_22:6
SpectraBase Compound ID 6hgQNbk3JCB
InChI InChI=1S/C59H92O5/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/h7-12,16-21,25-28,30-31,34-35,37-38,43,46,57H,4-6,13-15,22-24,29,32-33,36,39-42,44-45,47-56H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,27-25-,28-26-,31-30-,37-35-,38-34-,46-43-
InChIKey UQIMFFTUBIBFKJ-CCYIIBARNA-N
Mol Weight 881.4 g/mol
Molecular Formula C59H92O5
Exact Mass 880.694476 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 6G0vuvmktW8
Name TG O-18:3_16:3_22:6
Classification Glycerolipids [GL]
Comments Ether-linked triacylglycerol
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 880.694476057 u
Formula C59H92O5
InChI InChI=1S/C59H92O5/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/h7-12,16-21,25-28,30-31,34-35,37-38,43,46,57H,4-6,13-15,22-24,29,32-33,36,39-42,44-45,47-56H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,27-25-,28-26-,31-30-,37-35-,38-34-,46-43-
InChIKey UQIMFFTUBIBFKJ-CCYIIBARNA-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 CC\C=C/C\C=C/C\C=C/CCCCCCCCOCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\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