SpectraBase Compound ID | LXQ3VgJFRof |
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InChI | InChI=1S/C54H86O6/c1-4-7-10-13-16-18-20-22-23-24-25-26-27-28-29-30-31-33-34-36-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-15-12-9-6-3)60-54(57)48-45-42-39-37-35-32-21-19-17-14-11-8-5-2/h7,10-11,14,16,18-19,21-23,25-26,28-29,31,33,36,38,51H,4-6,8-9,12-13,15,17,20,24,27,30,32,34-35,37,39-50H2,1-3H3/b10-7-,14-11-,18-16-,21-19-,23-22-,26-25-,29-28-,33-31-,38-36- |
InChIKey | HNGJIZUZGCYBAK-LZHZJRKQNA-N |
Mol Weight | 831.3 g/mol |
Molecular Formula | C54H86O6 |
Exact Mass | 830.64244 g/mol |
SpectraBase Spectrum ID | K3OTvLD3TiT |
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Name | TG 9:0_16:2_26:7 |
Classification | Glycerolipids [GL] |
Comments | Triacylglyceride |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 830.642440483 u |
Formula | C54H86O6 |
InChI | InChI=1S/C54H86O6/c1-4-7-10-13-16-18-20-22-23-24-25-26-27-28-29-30-31-33-34-36-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-15-12-9-6-3)60-54(57)48-45-42-39-37-35-32-21-19-17-14-11-8-5-2/h7,10-11,14,16,18-19,21-23,25-26,28-29,31,33,36,38,51H,4-6,8-9,12-13,15,17,20,24,27,30,32,34-35,37,39-50H2,1-3H3/b10-7-,14-11-,18-16-,21-19-,23-22-,26-25-,29-28-,33-31-,38-36- |
InChIKey | HNGJIZUZGCYBAK-LZHZJRKQNA-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 | CCCCCCCCC(=O)OCC(COC(=O)CCC\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/C\C=C/CCC |
Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |