SpectraBase Compound ID | Aw2tKEa47Dx |
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InChI | InChI=1S/C71H122O6/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-32-33-34-35-36-37-38-40-41-43-45-47-49-51-53-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-12-9-6-3)77-71(74)65-62-59-56-54-52-50-48-46-44-42-39-30-28-26-24-22-20-18-16-14-11-8-5-2/h8,11,16,18,22,24-25,27-28,30,42,44,48,50,54,56,68H,4-7,9-10,12-15,17,19-21,23,26,29,31-41,43,45-47,49,51-53,55,57-67H2,1-3H3/b11-8-,18-16-,24-22-,27-25-,30-28-,44-42-,50-48-,56-54- |
InChIKey | KEERSIAWZALJBG-XLRVQLRBNA-N |
Mol Weight | 1071.8 g/mol |
Molecular Formula | C71H122O6 |
Exact Mass | 1070.924142 g/mol |
SpectraBase Spectrum ID | BK8HMP9hEpO |
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Name | TG 8:0_26:7_34:1 |
Classification | Glycerolipids [GL] |
Comments | Triacylglyceride |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 1070.924141642 u |
Formula | C71H122O6 |
InChI | InChI=1S/C71H122O6/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-32-33-34-35-36-37-38-40-41-43-45-47-49-51-53-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-12-9-6-3)77-71(74)65-62-59-56-54-52-50-48-46-44-42-39-30-28-26-24-22-20-18-16-14-11-8-5-2/h8,11,16,18,22,24-25,27-28,30,42,44,48,50,54,56,68H,4-7,9-10,12-15,17,19-21,23,26,29,31-41,43,45-47,49,51-53,55,57-67H2,1-3H3/b11-8-,18-16-,24-22-,27-25-,30-28-,44-42-,50-48-,56-54- |
InChIKey | KEERSIAWZALJBG-XLRVQLRBNA-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 | CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\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 |