SpectraBase Compound ID | 6UFhYri2JyV |
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InChI | InChI=1S/C73H124O6/c1-4-7-10-13-16-18-20-22-24-26-28-30-31-32-33-34-35-36-37-38-39-40-41-43-44-46-48-50-52-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-15-12-9-6-3)79-73(76)67-64-61-58-55-53-51-49-47-45-42-29-27-25-23-21-19-17-14-11-8-5-2/h8,11,17,19-20,22-23,25-26,28-29,31-32,42,47,49,53,55,70H,4-7,9-10,12-16,18,21,24,27,30,33-41,43-46,48,50-52,54,56-69H2,1-3H3/b11-8-,19-17-,22-20-,25-23-,28-26-,32-31-,42-29-,49-47-,55-53- |
InChIKey | BSOIWLGNXXZPQQ-WZYVASNWNA-N |
Mol Weight | 1097.8 g/mol |
Molecular Formula | C73H124O6 |
Exact Mass | 1096.939792 g/mol |
SpectraBase Spectrum ID | I49WYYkPbTT |
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Name | TG 10:0_24:6_36:3 |
Classification | Glycerolipids [GL] |
Comments | Triacylglyceride |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 1096.939791707 u |
Formula | C73H124O6 |
InChI | InChI=1S/C73H124O6/c1-4-7-10-13-16-18-20-22-24-26-28-30-31-32-33-34-35-36-37-38-39-40-41-43-44-46-48-50-52-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-15-12-9-6-3)79-73(76)67-64-61-58-55-53-51-49-47-45-42-29-27-25-23-21-19-17-14-11-8-5-2/h8,11,17,19-20,22-23,25-26,28-29,31-32,42,47,49,53,55,70H,4-7,9-10,12-16,18,21,24,27,30,33-41,43-46,48,50-52,54,56-69H2,1-3H3/b11-8-,19-17-,22-20-,25-23-,28-26-,32-31-,42-29-,49-47-,55-53- |
InChIKey | BSOIWLGNXXZPQQ-WZYVASNWNA-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(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC)OC(=O)CCCC\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 |