SpectraBase Compound ID | GOrI4qwoi7K |
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InChI | InChI=1S/C73H128O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-39-42-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-41-33-30-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,29-30,33,35,37,43,46,52,55,70H,4-7,9-10,12-16,18-19,21-25,27-28,31-32,34,36,38-42,44-45,47-51,53-54,56-69H2,1-3H3/b11-8-,20-17-,29-26-,33-30-,37-35-,46-43-,55-52- |
InChIKey | CHLQUDPJKFZHED-LLIDCOKJNA-N |
Mol Weight | 1101.8 g/mol |
Molecular Formula | C73H128O6 |
Exact Mass | 1100.971092 g/mol |
SpectraBase Spectrum ID | BaG5t2tXz8k |
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Name | TG 21:1_24:6_25:0 |
Classification | Glycerolipids [GL] |
Comments | Triacylglyceride |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 1100.971091836 u |
Formula | C73H128O6 |
InChI | InChI=1S/C73H128O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-39-42-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-41-33-30-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,29-30,33,35,37,43,46,52,55,70H,4-7,9-10,12-16,18-19,21-25,27-28,31-32,34,36,38-42,44-45,47-51,53-54,56-69H2,1-3H3/b11-8-,20-17-,29-26-,33-30-,37-35-,46-43-,55-52- |
InChIKey | CHLQUDPJKFZHED-LLIDCOKJNA-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+NH4]+ |
SMILES | CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC\C=C/CCCCCCCCC)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 |