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TG 12:0_19:1_34:9
SpectraBase Compound ID A5yBfhFFsM6
InChI InChI=1S/C68H112O6/c1-4-7-10-13-16-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-44-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-45-42-26-24-22-20-17-14-11-8-5-2/h7,10,16,19,23,25-26,28-29,31-32,34-35,37-38,40-42,44,46,65H,4-6,8-9,11-15,17-18,20-22,24,27,30,33,36,39,43,45,47-64H2,1-3H3/b10-7-,19-16-,25-23-,29-28-,32-31-,35-34-,38-37-,41-40-,42-26-,46-44-
InChIKey ZJLWFNMVOOGJMD-GTSBCYNCNA-N
Mol Weight 1025.6 g/mol
Molecular Formula C68H112O6
Exact Mass 1024.845891 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 4YPJ9AEHrQA
Name TG 12:0_19:1_34:9
Classification Glycerolipids [GL]
Comments Triacylglyceride
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 1024.845891320 u
Formula C68H112O6
InChI InChI=1S/C68H112O6/c1-4-7-10-13-16-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-44-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-45-42-26-24-22-20-17-14-11-8-5-2/h7,10,16,19,23,25-26,28-29,31-32,34-35,37-38,40-42,44,46,65H,4-6,8-9,11-15,17-18,20-22,24,27,30,33,36,39,43,45,47-64H2,1-3H3/b10-7-,19-16-,25-23-,29-28-,32-31-,35-34-,38-37-,41-40-,42-26-,46-44-
InChIKey ZJLWFNMVOOGJMD-GTSBCYNCNA-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 CCCCCCCCCCCC(=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/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCCCCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES