| SpectraBase Compound ID | 7YhroDiO62L |
|---|---|
| InChI | InChI=1S/C45H86O5/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-25-26-27-28-31-34-37-40-48-41-43(50-45(47)39-36-33-30-15-12-9-6-3)42-49-44(46)38-35-32-29-14-11-8-5-2/h19-20,43H,4-18,21-42H2,1-3H3/b20-19- |
| InChIKey | RRAWGAPBAFFXJF-VXPUYCOJNA-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 | 77zl9VzfjR0 |
|---|---|
| Name | TG O-22:1_10:0_10:0 |
| 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/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-25-26-27-28-31-34-37-40-48-41-43(50-45(47)39-36-33-30-15-12-9-6-3)42-49-44(46)38-35-32-29-14-11-8-5-2/h19-20,43H,4-18,21-42H2,1-3H3/b20-19- |
| InChIKey | RRAWGAPBAFFXJF-VXPUYCOJNA-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 | CCCCCCCCCC(=O)OCC(COCCCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |