| SpectraBase Compound ID | 86dp7zXVAQ2 |
|---|---|
| InChI | InChI=1S/C41H78O5/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-30-33-36-44-37-39(46-41(43)35-32-29-12-9-6-3)38-45-40(42)34-31-28-11-8-5-2/h17-18,39H,4-16,19-38H2,1-3H3/b18-17- |
| InChIKey | JJWBTSMFDLCSPF-ZCXUNETKNA-N |
| Mol Weight | 651.1 g/mol |
| Molecular Formula | C41H78O5 |
| Exact Mass | 650.584926 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 582tF9y0ZXN |
|---|---|
| Name | TG O-22:1_8:0_8:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked triacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 650.584925607 u |
| Formula | C41H78O5 |
| InChI | InChI=1S/C41H78O5/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-30-33-36-44-37-39(46-41(43)35-32-29-12-9-6-3)38-45-40(42)34-31-28-11-8-5-2/h17-18,39H,4-16,19-38H2,1-3H3/b18-17- |
| InChIKey | JJWBTSMFDLCSPF-ZCXUNETKNA-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+Na]+ |
| SMILES | CCCCCCCC\C=C/CCCCCCCCCCCCOCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |