| SpectraBase Compound ID | 64FF8omsZf5 |
|---|---|
| InChI | InChI=1S/C72H112O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-40-41-44-47-50-53-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-55-52-49-46-43-30-27-24-21-18-15-12-9-6-3)78-72(75)66-63-60-57-54-51-48-45-42-39-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-21,24-26,28-30,33-34,36-37,39-43,47-48,50-51,69H,4-6,9,12-15,18,22-23,27,31-32,35,38,44-46,49,52-68H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,24-21-,28-25-,29-26-,34-33-,37-36-,41-40-,42-39-,43-30-,50-47-,51-48- |
| InChIKey | DPYQVGRCGYEWEC-OGLDDSSQNA-N |
| Mol Weight | 1073.7 g/mol |
| Molecular Formula | C72H112O6 |
| Exact Mass | 1072.845891 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Ebjqzztuorn |
|---|---|
| Name | TG 19:2_22:5_28:7 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1072.845891320 u |
| Formula | C72H112O6 |
| InChI | InChI=1S/C72H112O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-40-41-44-47-50-53-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-55-52-49-46-43-30-27-24-21-18-15-12-9-6-3)78-72(75)66-63-60-57-54-51-48-45-42-39-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-21,24-26,28-30,33-34,36-37,39-43,47-48,50-51,69H,4-6,9,12-15,18,22-23,27,31-32,35,38,44-46,49,52-68H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,24-21-,28-25-,29-26-,34-33-,37-36-,41-40-,42-39-,43-30-,50-47-,51-48- |
| InChIKey | DPYQVGRCGYEWEC-OGLDDSSQNA-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 | CCCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\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 |