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TG 18:2_18:2_19:2
SpectraBase Compound ID KPMFQ4cMCzh
InChI InChI=1S/C58H100O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-57(60)63-54-55(64-58(61)52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h17-22,26-31,55H,4-16,23-25,32-54H2,1-3H3/b20-17-,21-18-,22-19-,29-26-,30-27-,31-28-
InChIKey VTBWUTMZHHJWFO-IXQWNJBLNA-N
Mol Weight 893.4 g/mol
Molecular Formula C58H100O6
Exact Mass 892.751991 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 2mNJ7uj8stx
Name TG 18:2_18:2_19:2
Classification Glycerolipids [GL]
Comments Triacylglyceride
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 892.751990934 u
Formula C58H100O6
InChI InChI=1S/C58H100O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-57(60)63-54-55(64-58(61)52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h17-22,26-31,55H,4-16,23-25,32-54H2,1-3H3/b20-17-,21-18-,22-19-,29-26-,30-27-,31-28-
InChIKey VTBWUTMZHHJWFO-IXQWNJBLNA-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 CCCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES