| SpectraBase Compound ID | 1qiJKxOYr08 |
|---|---|
| InChI | InChI=1S/C35H64O6/c1-4-7-10-13-14-15-16-17-18-19-20-23-25-28-34(37)40-31-32(41-35(38)29-26-22-12-9-6-3)30-39-33(36)27-24-21-11-8-5-2/h15-16,32H,4-14,17-31H2,1-3H3/b16-15- |
| InChIKey | JXWVAHOPZLYETN-NXVVXOECNA-N |
| Mol Weight | 580.9 g/mol |
| Molecular Formula | C35H64O6 |
| Exact Mass | 580.47029 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 2ILduWACXeE |
|---|---|
| Name | TG 8:0_8:0_16:1 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 580.470289775 u |
| Formula | C35H64O6 |
| InChI | InChI=1S/C35H64O6/c1-4-7-10-13-14-15-16-17-18-19-20-23-25-28-34(37)40-31-32(41-35(38)29-26-22-12-9-6-3)30-39-33(36)27-24-21-11-8-5-2/h15-16,32H,4-14,17-31H2,1-3H3/b16-15- |
| InChIKey | JXWVAHOPZLYETN-NXVVXOECNA-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(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |