| SpectraBase Compound ID | 29H4oQC5ESi |
|---|---|
| InChI | InChI=1S/C69H114O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-38-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-39-35-32-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25-30,33-34,38,41,47,50,66H,4-6,8,11,13-15,17,20,22-24,31-32,35-37,39-40,42-46,48-49,51-65H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,29-26-,30-27-,34-33-,41-38-,50-47- |
| InChIKey | QFCBSLPCKYNZAB-UIOYLWFPNA-N |
| Mol Weight | 1039.7 g/mol |
| Molecular Formula | C69H114O6 |
| Exact Mass | 1038.861541 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Ekin4AESe7n |
|---|---|
| Name | TG 20:3_22:1_24:6 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1038.861541385 u |
| Formula | C69H114O6 |
| InChI | InChI=1S/C69H114O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-38-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-39-35-32-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25-30,33-34,38,41,47,50,66H,4-6,8,11,13-15,17,20,22-24,31-32,35-37,39-40,42-46,48-49,51-65H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,29-26-,30-27-,34-33-,41-38-,50-47- |
| InChIKey | QFCBSLPCKYNZAB-UIOYLWFPNA-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 | CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/CC)COC(=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 |