| SpectraBase Compound ID | 2dhnuxm3PmF |
|---|---|
| InChI | InChI=1S/C55H100O6/c1-4-7-10-13-16-19-21-23-25-27-29-30-32-34-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-18-15-12-9-6-3)61-55(58)49-46-43-40-37-35-33-31-28-26-24-22-20-17-14-11-8-5-2/h17,20,24-27,52H,4-16,18-19,21-23,28-51H2,1-3H3/b20-17-,26-24-,27-25- |
| InChIKey | NYIMHZKGMYBLER-CLLPMJJLNA-N |
| Mol Weight | 857.4 g/mol |
| Molecular Formula | C55H100O6 |
| Exact Mass | 856.751991 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 | DYAwPxmweeL |
|---|---|
| Name | TG 11:0_20:2_21:1 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 856.751990934 u |
| Formula | C55H100O6 |
| InChI | InChI=1S/C55H100O6/c1-4-7-10-13-16-19-21-23-25-27-29-30-32-34-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-18-15-12-9-6-3)61-55(58)49-46-43-40-37-35-33-31-28-26-24-22-20-17-14-11-8-5-2/h17,20,24-27,52H,4-16,18-19,21-23,28-51H2,1-3H3/b20-17-,26-24-,27-25- |
| InChIKey | NYIMHZKGMYBLER-CLLPMJJLNA-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 | CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC\C=C/CCCCCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |