| SpectraBase Compound ID | 2zD7DDBAobW |
|---|---|
| InChI | InChI=1S/C77H116O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-33-34-35-36-37-38-39-40-41-42-43-45-46-48-50-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-51-49-47-44-31-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,15-20,24-27,30-32,34-35,37-38,40-41,43-45,48-51,55-56,58-59,74H,4-6,9,12-14,21-23,28-29,33,36,39,42,46-47,52-54,57,60-73H2,1-3H3/b10-7-,11-8-,18-15-,19-16-,20-17-,26-24-,27-25-,32-30-,35-34-,38-37-,41-40-,44-31-,45-43-,50-48-,51-49-,58-55-,59-56- |
| InChIKey | VBHRWMHQQDRZAU-GPHBSBDTNA-N |
| Mol Weight | 1137.8 g/mol |
| Molecular Formula | C77H116O6 |
| Exact Mass | 1136.877191 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | ETDJDYOBNBs |
|---|---|
| Name | TG 14:1_24:6_36:10 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1136.877191449 u |
| Formula | C77H116O6 |
| InChI | InChI=1S/C77H116O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-33-34-35-36-37-38-39-40-41-42-43-45-46-48-50-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-51-49-47-44-31-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,15-20,24-27,30-32,34-35,37-38,40-41,43-45,48-51,55-56,58-59,74H,4-6,9,12-14,21-23,28-29,33,36,39,42,46-47,52-54,57,60-73H2,1-3H3/b10-7-,11-8-,18-15-,19-16-,20-17-,26-24-,27-25-,32-30-,35-34-,38-37-,41-40-,44-31-,45-43-,50-48-,51-49-,58-55-,59-56- |
| InChIKey | VBHRWMHQQDRZAU-GPHBSBDTNA-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 | CCCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\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 |