| SpectraBase Compound ID | Jy0dRYqEI0L |
|---|---|
| InChI | InChI=1S/C76H122O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-37-38-39-41-42-45-48-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-50-47-44-33-30-27-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-49-46-43-40-35-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-21,24-26,28-30,33-36,38-40,46,49,55,58,73H,4-6,9,12-15,18,22-23,27,31-32,37,41-45,47-48,50-54,56-57,59-72H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,24-21-,28-25-,29-26-,33-30-,36-34-,39-38-,40-35-,49-46-,58-55- |
| InChIKey | MBDLALBVZJUCBU-OBQZCVLWNA-N |
| Mol Weight | 1131.8 g/mol |
| Molecular Formula | C76H122O6 |
| Exact Mass | 1130.924142 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8G0KtutXMi4 |
|---|---|
| Name | TG 21:2_24:6_28:5 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1130.924141642 u |
| Formula | C76H122O6 |
| InChI | InChI=1S/C76H122O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-37-38-39-41-42-45-48-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-50-47-44-33-30-27-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-49-46-43-40-35-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-21,24-26,28-30,33-36,38-40,46,49,55,58,73H,4-6,9,12-15,18,22-23,27,31-32,37,41-45,47-48,50-54,56-57,59-72H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,24-21-,28-25-,29-26-,33-30-,36-34-,39-38-,40-35-,49-46-,58-55- |
| InChIKey | MBDLALBVZJUCBU-OBQZCVLWNA-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 | CCCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)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 |