| SpectraBase Compound ID | 2um74zmyN4O |
|---|---|
| InChI | InChI=1S/C44H80O6/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-25-26-29-31-34-37-43(46)49-40-41(50-44(47)38-35-32-28-15-12-9-6-3)39-48-42(45)36-33-30-27-14-11-8-5-2/h17-18,20-21,41H,4-16,19,22-40H2,1-3H3/b18-17-,21-20- |
| InChIKey | AVGSYRSWLVZFPD-KSWDIIKGNA-N |
| Mol Weight | 705.1 g/mol |
| Molecular Formula | C44H80O6 |
| Exact Mass | 704.59549 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9gKWZPf7r9n |
|---|---|
| Name | TG 10:0_10:0_21:2 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 704.595490290 u |
| Formula | C44H80O6 |
| InChI | InChI=1S/C44H80O6/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-25-26-29-31-34-37-43(46)49-40-41(50-44(47)38-35-32-28-15-12-9-6-3)39-48-42(45)36-33-30-27-14-11-8-5-2/h17-18,20-21,41H,4-16,19,22-40H2,1-3H3/b18-17-,21-20- |
| InChIKey | AVGSYRSWLVZFPD-KSWDIIKGNA-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(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCC)OC(=O)CCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |