| SpectraBase Compound ID | IFXgbEwQQ1t |
|---|---|
| InChI | InChI=1S/C71H124O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-36-38-40-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-42-39-33-30-27-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-41-37-32-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,29-30,33,37,41,47,50,56,59,68H,4-7,9-10,12-16,18-19,21-25,27-28,31-32,34-36,38-40,42-46,48-49,51-55,57-58,60-67H2,1-3H3/b11-8-,20-17-,29-26-,33-30-,41-37-,50-47-,59-56- |
| InChIKey | JQWPPPVNXUTARV-JDIUNFAINA-N |
| Mol Weight | 1073.8 g/mol |
| Molecular Formula | C71H124O6 |
| Exact Mass | 1072.939792 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 7oewmwp6xaY |
|---|---|
| Name | TG 21:1_22:6_25:0 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1072.939791707 u |
| Formula | C71H124O6 |
| InChI | InChI=1S/C71H124O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-36-38-40-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-42-39-33-30-27-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-41-37-32-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,29-30,33,37,41,47,50,56,59,68H,4-7,9-10,12-16,18-19,21-25,27-28,31-32,34-36,38-40,42-46,48-49,51-55,57-58,60-67H2,1-3H3/b11-8-,20-17-,29-26-,33-30-,41-37-,50-47-,59-56- |
| InChIKey | JQWPPPVNXUTARV-JDIUNFAINA-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 | CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC\C=C/CCCCCCCCC)OC(=O)CC\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 |