| SpectraBase Compound ID | GcASOKWzbOm |
|---|---|
| InChI | InChI=1S/C77H132O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-38-40-41-43-46-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-48-45-30-27-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-47-44-42-39-36-34-32-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26-27,29-31,33-34,36,42,44,50,53,59,62,74H,4-7,9-10,12-16,18-19,21-25,28,32,35,37-41,43,45-49,51-52,54-58,60-61,63-73H2,1-3H3/b11-8-,20-17-,29-26-,30-27-,33-31-,36-34-,44-42-,53-50-,62-59- |
| InChIKey | GZLURGMDGCRMDS-ZPWIGYODNA-N |
| Mol Weight | 1153.9 g/mol |
| Molecular Formula | C77H132O6 |
| Exact Mass | 1153.002392 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8ii0a8ofxAR |
|---|---|
| Name | TG 20:1_26:7_28:1 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1153.002391964 u |
| Formula | C77H132O6 |
| InChI | InChI=1S/C77H132O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-38-40-41-43-46-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-48-45-30-27-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-47-44-42-39-36-34-32-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26-27,29-31,33-34,36,42,44,50,53,59,62,74H,4-7,9-10,12-16,18-19,21-25,28,32,35,37-41,43,45-49,51-52,54-58,60-61,63-73H2,1-3H3/b11-8-,20-17-,29-26-,30-27-,33-31-,36-34-,44-42-,53-50-,62-59- |
| InChIKey | GZLURGMDGCRMDS-ZPWIGYODNA-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 | CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCC\C=C/C\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 |