| SpectraBase Compound ID | 7TDDTE2Avt8 |
|---|---|
| InChI | InChI=1S/C56H90O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-28-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26,28,30,33,35,38-39,42,44,47,53H,4-7,10,13-16,19,22-25,27,29,31-32,34,36-37,40-41,43,45-46,48-52H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,28-26-,33-30-,38-35-,42-39-,47-44- |
| InChIKey | QRDPPWSEESLAPS-QYSPAKKONA-N |
| Mol Weight | 859.3 g/mol |
| Molecular Formula | C56H90O6 |
| Exact Mass | 858.673741 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 7FeaHP8O0Tt |
|---|---|
| Name | TG 16:4_18:5_19:0 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 858.673740612 u |
| Formula | C56H90O6 |
| InChI | InChI=1S/C56H90O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-28-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26,28,30,33,35,38-39,42,44,47,53H,4-7,10,13-16,19,22-25,27,29,31-32,34,36-37,40-41,43,45-46,48-52H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,28-26-,33-30-,38-35-,42-39-,47-44- |
| InChIKey | QRDPPWSEESLAPS-QYSPAKKONA-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 | CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)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 |