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TG 8:0_13:1_18:5
SpectraBase Compound ID 6xtiYfAY8IW
InChI InChI=1S/C42H68O6/c1-4-7-10-13-15-17-19-20-21-22-23-25-26-29-32-35-41(44)47-38-39(37-46-40(43)34-31-28-12-9-6-3)48-42(45)36-33-30-27-24-18-16-14-11-8-5-2/h7,10-11,14-15,17,20-21,23,25,29,32,39H,4-6,8-9,12-13,16,18-19,22,24,26-28,30-31,33-38H2,1-3H3/b10-7-,14-11-,17-15-,21-20-,25-23-,32-29-
InChIKey DJAGECVGZRZWIT-HEIVBJJSNA-N
Mol Weight 669.0 g/mol
Molecular Formula C42H68O6
Exact Mass 668.50159 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 3yj1hXBmPs0
Name TG 8:0_13:1_18:5
Classification Glycerolipids [GL]
Comments Triacylglyceride
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 668.501589904 u
Formula C42H68O6
InChI InChI=1S/C42H68O6/c1-4-7-10-13-15-17-19-20-21-22-23-25-26-29-32-35-41(44)47-38-39(37-46-40(43)34-31-28-12-9-6-3)48-42(45)36-33-30-27-24-18-16-14-11-8-5-2/h7,10-11,14-15,17,20-21,23,25,29,32,39H,4-6,8-9,12-13,16,18-19,22,24,26-28,30-31,33-38H2,1-3H3/b10-7-,14-11-,17-15-,21-20-,25-23-,32-29-
InChIKey DJAGECVGZRZWIT-HEIVBJJSNA-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)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES