| SpectraBase Compound ID | EMDLIhK0IsX |
|---|---|
| InChI | InChI=1S/C39H72O5/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-23-24-25-28-31-34-42-35-37(44-39(41)33-30-27-12-9-6-3)36-43-38(40)32-29-26-11-8-5-2/h14-15,17-18,37H,4-13,16,19-36H2,1-3H3/b15-14-,18-17- |
| InChIKey | NFOTVVFQWCZZIL-NFYLBXPENA-N |
| Mol Weight | 621.0 g/mol |
| Molecular Formula | C39H72O5 |
| Exact Mass | 620.537975 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | ElvV8I2PP5k |
|---|---|
| Name | TG O-20:2_8:0_8:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked triacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 620.537975413 u |
| Formula | C39H72O5 |
| InChI | InChI=1S/C39H72O5/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-23-24-25-28-31-34-42-35-37(44-39(41)33-30-27-12-9-6-3)36-43-38(40)32-29-26-11-8-5-2/h14-15,17-18,37H,4-13,16,19-36H2,1-3H3/b15-14-,18-17- |
| InChIKey | NFOTVVFQWCZZIL-NFYLBXPENA-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 | CCCCCCCC(=O)OCC(COCCCCCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |