| SpectraBase Compound ID | G46nzQWg8GY |
|---|---|
| InChI | InChI=1S/C33H60O6/c1-4-7-10-13-14-15-16-17-18-21-23-26-32(35)38-29-30(39-33(36)27-24-20-12-9-6-3)28-37-31(34)25-22-19-11-8-5-2/h13-14,30H,4-12,15-29H2,1-3H3/b14-13- |
| InChIKey | XABHXJFNPBESMS-YPKPFQOONA-N |
| Mol Weight | 552.8 g/mol |
| Molecular Formula | C33H60O6 |
| Exact Mass | 552.43899 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 2GuhW2vByEn |
|---|---|
| Name | TG 8:0_8:0_14:1 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 552.438989646 u |
| Formula | C33H60O6 |
| InChI | InChI=1S/C33H60O6/c1-4-7-10-13-14-15-16-17-18-21-23-26-32(35)38-29-30(39-33(36)27-24-20-12-9-6-3)28-37-31(34)25-22-19-11-8-5-2/h13-14,30H,4-12,15-29H2,1-3H3/b14-13- |
| InChIKey | XABHXJFNPBESMS-YPKPFQOONA-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/CCCC)OC(=O)CCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |