| SpectraBase Compound ID | IPQRfoxKDx6 |
|---|---|
| InChI | InChI=1S/C44H84O6/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-32-34-37-43(46)49-40-41(50-44(47)38-35-31-12-9-6-3)39-48-42(45)36-33-30-11-8-5-2/h41H,4-40H2,1-3H3 |
| InChIKey | VQNUOYGXNACNLP-UHFFFAOYNA-N |
| Mol Weight | 709.1 g/mol |
| Molecular Formula | C44H84O6 |
| Exact Mass | 708.62679 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | JLdjskZdlJs |
|---|---|
| Name | TG 8:0_8:0_25:0 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 708.626790419 u |
| Formula | C44H84O6 |
| InChI | InChI=1S/C44H84O6/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-32-34-37-43(46)49-40-41(50-44(47)38-35-31-12-9-6-3)39-48-42(45)36-33-30-11-8-5-2/h41H,4-40H2,1-3H3 |
| InChIKey | VQNUOYGXNACNLP-UHFFFAOYNA-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+Na]+ |
| SMILES | CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |