| SpectraBase Compound ID | LkqDbzK7eci |
|---|---|
| InChI | InChI=1S/C62H106O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-33-35-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-36-34-31-29-27-25-23-20-17-14-11-8-5-2/h8,11,15,17-18,20,25,27,31,34,38,41,47,50,59H,4-7,9-10,12-14,16,19,21-24,26,28-30,32-33,35-37,39-40,42-46,48-49,51-58H2,1-3H3/b11-8-,18-15-,20-17-,27-25-,34-31-,41-38-,50-47- |
| InChIKey | CJCDMKKXANTBGN-GERWFSKBNA-N |
| Mol Weight | 947.5 g/mol |
| Molecular Formula | C62H106O6 |
| Exact Mass | 946.798941 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9urGkVf4DLI |
|---|---|
| Name | TG 14:1_22:6_23:0 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 946.798941127 u |
| Formula | C62H106O6 |
| InChI | InChI=1S/C62H106O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-33-35-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-36-34-31-29-27-25-23-20-17-14-11-8-5-2/h8,11,15,17-18,20,25,27,31,34,38,41,47,50,59H,4-7,9-10,12-14,16,19,21-24,26,28-30,32-33,35-37,39-40,42-46,48-49,51-58H2,1-3H3/b11-8-,18-15-,20-17-,27-25-,34-31-,41-38-,50-47- |
| InChIKey | CJCDMKKXANTBGN-GERWFSKBNA-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 | CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |