| SpectraBase Compound ID | 6qCYjgOI1MS |
|---|---|
| InChI | InChI=1S/C39H72O5/c1-4-7-10-13-16-18-19-20-21-23-24-26-29-32-38(40)43-36-37(35-42-34-31-28-15-12-9-6-3)44-39(41)33-30-27-25-22-17-14-11-8-5-2/h10,13,18-19,37H,4-9,11-12,14-17,20-36H2,1-3H3/b13-10-,19-18- |
| InChIKey | MXEUMCUKKZDQLR-RLNPRUNZNA-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 | WcPoOYxS2o |
|---|---|
| Name | TG O-8:0_12:0_16:2 |
| 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/c1-4-7-10-13-16-18-19-20-21-23-24-26-29-32-38(40)43-36-37(35-42-34-31-28-15-12-9-6-3)44-39(41)33-30-27-25-22-17-14-11-8-5-2/h10,13,18-19,37H,4-9,11-12,14-17,20-36H2,1-3H3/b13-10-,19-18- |
| InChIKey | MXEUMCUKKZDQLR-RLNPRUNZNA-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 | CCCCCCCCCCCC(=O)OC(COCCCCCCCC)COC(=O)CCCCCCC\C=C/C\C=C/CCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |