| SpectraBase Compound ID | 65BQE5vQlNp |
|---|---|
| InChI | InChI=1S/C45H80O6/c1-4-7-10-13-16-18-20-22-24-25-27-29-32-35-38-44(47)50-41-42(40-49-43(46)37-34-31-15-12-9-6-3)51-45(48)39-36-33-30-28-26-23-21-19-17-14-11-8-5-2/h13,16,19-22,42H,4-12,14-15,17-18,23-41H2,1-3H3/b16-13-,21-19-,22-20- |
| InChIKey | PVAPLWQQXBIGQM-BFNFFQHFNA-N |
| Mol Weight | 717.1 g/mol |
| Molecular Formula | C45H80O6 |
| Exact Mass | 716.59549 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 2PaLTXzyrKQ |
|---|---|
| Name | TG 9:0_16:1_17:2 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 716.595490290 u |
| Formula | C45H80O6 |
| InChI | InChI=1S/C45H80O6/c1-4-7-10-13-16-18-20-22-24-25-27-29-32-35-38-44(47)50-41-42(40-49-43(46)37-34-31-15-12-9-6-3)51-45(48)39-36-33-30-28-26-23-21-19-17-14-11-8-5-2/h13,16,19-22,42H,4-12,14-15,17-18,23-41H2,1-3H3/b16-13-,21-19-,22-20- |
| InChIKey | PVAPLWQQXBIGQM-BFNFFQHFNA-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 | CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/C\C=C/CCCC)OC(=O)CCCCCCC\C=C/CCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |