| SpectraBase Compound ID | 3cALVJarADz |
|---|---|
| InChI | InChI=1S/C69H112O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-39-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-40-27-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-38-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26-27,29-31,40,42,45-46,49,51,54-55,58,66H,4-7,10,13-16,19,22-25,28,32-39,41,43-44,47-48,50,52-53,56-57,59-65H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,29-26-,31-30-,40-27-,45-42-,49-46-,54-51-,58-55- |
| InChIKey | GLYVMNQHBQJNKT-BFBMPRNJNA-N |
| Mol Weight | 1037.6 g/mol |
| Molecular Formula | C69H112O6 |
| Exact Mass | 1036.845891 g/mol |
Mass Spectrum (LC)
Subscribe to view the full spectrum.
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 1dJzQgnPLE6 |
|---|---|
| Name | TG 18:5_20:5_28:1 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1036.845891320 u |
| Formula | C69H112O6 |
| InChI | InChI=1S/C69H112O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-39-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-40-27-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-38-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26-27,29-31,40,42,45-46,49,51,54-55,58,66H,4-7,10,13-16,19,22-25,28,32-39,41,43-44,47-48,50,52-53,56-57,59-65H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,29-26-,31-30-,40-27-,45-42-,49-46-,54-51-,58-55- |
| InChIKey | GLYVMNQHBQJNKT-BFBMPRNJNA-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)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\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 |