| SpectraBase Compound ID | 8tKfBoC4U5F |
|---|---|
| InChI | InChI=1S/C71H112O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-39-41-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-42-40-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-21,24-28,31-34,37,39,43,46,52,55,68H,4-6,9,13-14,18,22-23,29-30,35-36,38,40-42,44-45,47-51,53-54,56-67H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,24-21-,27-25-,28-26-,33-31-,34-32-,39-37-,46-43-,55-52- |
| InChIKey | GEYKITTZDOHZEE-UVDPLZJPNA-N |
| Mol Weight | 1061.7 g/mol |
| Molecular Formula | C71H112O6 |
| Exact Mass | 1060.845891 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4afqq7OCpQg |
|---|---|
| Name | TG 16:2_26:4_26:7 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1060.845891320 u |
| Formula | C71H112O6 |
| InChI | InChI=1S/C71H112O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-39-41-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-42-40-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-21,24-28,31-34,37,39,43,46,52,55,68H,4-6,9,13-14,18,22-23,29-30,35-36,38,40-42,44-45,47-51,53-54,56-67H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,24-21-,27-25-,28-26-,33-31-,34-32-,39-37-,46-43-,55-52- |
| InChIKey | GEYKITTZDOHZEE-UVDPLZJPNA-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 | CCC\C=C/C\C=C/CCCCCCCC(=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)CCCCCCCCCCCC\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 |