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TG 8:0_16:3_28:7
SpectraBase Compound ID 3fMRt63rB8A
InChI InChI=1S/C55H86O6/c1-4-7-10-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-34-35-37-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-12-9-6-3)61-55(58)49-46-43-40-38-36-33-20-18-16-14-11-8-5-2/h7-8,10-11,15-18,21-22,24-25,27-28,30-31,33-36,52H,4-6,9,12-14,19-20,23,26,29,32,37-51H2,1-3H3/b10-7-,11-8-,17-15-,18-16-,22-21-,25-24-,28-27-,31-30-,35-34-,36-33-
InChIKey GVZVEOWTUIOFOG-FAKQXDIJNA-N
Mol Weight 843.3 g/mol
Molecular Formula C55H86O6
Exact Mass 842.64244 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID EaigDw0Dt04
Name TG 8:0_16:3_28:7
Classification Glycerolipids [GL]
Comments Triacylglyceride
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 842.642440483 u
Formula C55H86O6
InChI InChI=1S/C55H86O6/c1-4-7-10-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-34-35-37-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-12-9-6-3)61-55(58)49-46-43-40-38-36-33-20-18-16-14-11-8-5-2/h7-8,10-11,15-18,21-22,24-25,27-28,30-31,33-36,52H,4-6,9,12-14,19-20,23,26,29,32,37-51H2,1-3H3/b10-7-,11-8-,17-15-,18-16-,22-21-,25-24-,28-27-,31-30-,35-34-,36-33-
InChIKey GVZVEOWTUIOFOG-FAKQXDIJNA-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(=O)OCC(COC(=O)CCCCC\C=C/C\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