| SpectraBase Compound ID | DL9RuazwHiR |
|---|---|
| InChI | InChI=1S/C58H92O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-34-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-33-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27,29-30,32,34-36,41-42,44-45,55H,4-6,8,11,13-15,17,20,22-24,26,28,31,33,37-40,43,46-54H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,27-25-,30-29-,35-32-,36-34-,44-41-,45-42- |
| InChIKey | APEFIEPVANKKAU-XTQULDBINA-N |
| Mol Weight | 885.4 g/mol |
| Molecular Formula | C58H92O6 |
| Exact Mass | 884.689391 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 7oelX3D3WmY |
|---|---|
| Name | TG 16:4_17:0_22:6 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 884.689390676 u |
| Formula | C58H92O6 |
| InChI | InChI=1S/C58H92O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-34-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-33-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27,29-30,32,34-36,41-42,44-45,55H,4-6,8,11,13-15,17,20,22-24,26,28,31,33,37-40,43,46-54H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,27-25-,30-29-,35-32-,36-34-,44-41-,45-42- |
| InChIKey | APEFIEPVANKKAU-XTQULDBINA-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 | CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CC\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 |