| SpectraBase Compound ID | GUE6DwG0cRR |
|---|---|
| InChI | InChI=1S/C62H96O6/c1-4-7-10-13-16-18-20-22-24-26-27-28-29-30-31-32-33-34-35-37-38-40-42-44-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-15-12-9-6-3)68-62(65)56-53-50-47-45-43-41-39-36-25-23-21-19-17-14-11-8-5-2/h7-8,10-11,16-19,22-25,27-28,30-31,33-34,37-39,41,45,47,59H,4-6,9,12-15,20-21,26,29,32,35-36,40,42-44,46,48-58H2,1-3H3/b10-7-,11-8-,18-16-,19-17-,24-22-,25-23-,28-27-,31-30-,34-33-,38-37-,41-39-,47-45- |
| InChIKey | FLMTUUXKKZIBQS-BTDQIQSVNA-N |
| Mol Weight | 937.4 g/mol |
| Molecular Formula | C62H96O6 |
| Exact Mass | 936.720691 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 1ysoETiKF9F |
|---|---|
| Name | TG 9:0_20:5_30:7 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 936.720690805 u |
| Formula | C62H96O6 |
| InChI | InChI=1S/C62H96O6/c1-4-7-10-13-16-18-20-22-24-26-27-28-29-30-31-32-33-34-35-37-38-40-42-44-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-15-12-9-6-3)68-62(65)56-53-50-47-45-43-41-39-36-25-23-21-19-17-14-11-8-5-2/h7-8,10-11,16-19,22-25,27-28,30-31,33-34,37-39,41,45,47,59H,4-6,9,12-15,20-21,26,29,32,35-36,40,42-44,46,48-58H2,1-3H3/b10-7-,11-8-,18-16-,19-17-,24-22-,25-23-,28-27-,31-30-,34-33-,38-37-,41-39-,47-45- |
| InChIKey | FLMTUUXKKZIBQS-BTDQIQSVNA-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 | CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\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 |