| SpectraBase Compound ID | 2YbAK5YxgT5 |
|---|---|
| InChI | InChI=1S/C45H86O5/c1-4-7-10-13-16-18-19-20-21-22-23-24-25-26-27-29-30-32-35-38-44(46)49-42-43(41-48-40-37-34-15-12-9-6-3)50-45(47)39-36-33-31-28-17-14-11-8-5-2/h20-21,43H,4-19,22-42H2,1-3H3/b21-20- |
| InChIKey | ITZRRRLDYVQLBN-MRCUWXFGNA-N |
| Mol Weight | 707.2 g/mol |
| Molecular Formula | C45H86O5 |
| Exact Mass | 706.647526 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Ea3Hn7pPb9L |
|---|---|
| Name | TG O-8:0_12:0_22:1 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked triacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 706.647525864 u |
| Formula | C45H86O5 |
| InChI | InChI=1S/C45H86O5/c1-4-7-10-13-16-18-19-20-21-22-23-24-25-26-27-29-30-32-35-38-44(46)49-42-43(41-48-40-37-34-15-12-9-6-3)50-45(47)39-36-33-31-28-17-14-11-8-5-2/h20-21,43H,4-19,22-42H2,1-3H3/b21-20- |
| InChIKey | ITZRRRLDYVQLBN-MRCUWXFGNA-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)CCCCCCCCCCC\C=C/CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |