| SpectraBase Compound ID | 7oVlCVobK52 |
|---|---|
| InChI | InChI=1S/C45H84O5/c1-4-7-10-13-15-17-19-21-22-23-25-27-29-31-34-37-40-48-41-43(50-45(47)39-36-32-12-9-6-3)42-49-44(46)38-35-33-30-28-26-24-20-18-16-14-11-8-5-2/h18,20-22,43H,4-17,19,23-42H2,1-3H3/b20-18-,22-21- |
| InChIKey | XCCHHRXTFDSLKQ-QHQVFXOCNA-N |
| Mol Weight | 705.2 g/mol |
| Molecular Formula | C45H84O5 |
| Exact Mass | 704.631876 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | ExAnecKmuOb |
|---|---|
| Name | TG O-18:1_8:0_16:1 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked triacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 704.631875800 u |
| Formula | C45H84O5 |
| InChI | InChI=1S/C45H84O5/c1-4-7-10-13-15-17-19-21-22-23-25-27-29-31-34-37-40-48-41-43(50-45(47)39-36-32-12-9-6-3)42-49-44(46)38-35-33-30-28-26-24-20-18-16-14-11-8-5-2/h18,20-22,43H,4-17,19,23-42H2,1-3H3/b20-18-,22-21- |
| InChIKey | XCCHHRXTFDSLKQ-QHQVFXOCNA-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/CCCCCCCCOCC(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |