| SpectraBase Compound ID | LQLofkYluX7 |
|---|---|
| InChI | InChI=1S/C43H82O5/c1-4-7-10-13-16-19-21-23-26-29-32-35-38-46-39-41(48-43(45)37-34-31-28-24-18-15-12-9-6-3)40-47-42(44)36-33-30-27-25-22-20-17-14-11-8-5-2/h13,16,41H,4-12,14-15,17-40H2,1-3H3/b16-13- |
| InChIKey | AZQRTFWCUPSDLE-SSZFMOIBNA-N |
| Mol Weight | 679.1 g/mol |
| Molecular Formula | C43H82O5 |
| Exact Mass | 678.616226 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 7Ypzb1zDB2i |
|---|---|
| Name | TG O-14:1_12:0_14:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked triacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 678.616225735 u |
| Formula | C43H82O5 |
| InChI | InChI=1S/C43H82O5/c1-4-7-10-13-16-19-21-23-26-29-32-35-38-46-39-41(48-43(45)37-34-31-28-24-18-15-12-9-6-3)40-47-42(44)36-33-30-27-25-22-20-17-14-11-8-5-2/h13,16,41H,4-12,14-15,17-40H2,1-3H3/b16-13- |
| InChIKey | AZQRTFWCUPSDLE-SSZFMOIBNA-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 | CCCCCCCCCCCCCC(=O)OCC(COCCCCCCCC\C=C/CCCC)OC(=O)CCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |