| SpectraBase Compound ID | HqhlvMpWVYy |
|---|---|
| InChI | InChI=1S/C50H92O6/c1-4-7-10-13-16-18-20-22-23-24-25-26-28-29-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-15-12-9-6-3)56-50(53)44-41-38-35-32-30-27-21-19-17-14-11-8-5-2/h18,20,23-24,47H,4-17,19,21-22,25-46H2,1-3H3/b20-18-,24-23- |
| InChIKey | NPYBACMTCUFIFH-FDGVQLEBNA-N |
| Mol Weight | 789.3 g/mol |
| Molecular Formula | C50H92O6 |
| Exact Mass | 788.689391 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 | 1kpIqBAmOdy |
|---|---|
| Name | TG 10:0_16:0_21:2 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 788.689390676 u |
| Formula | C50H92O6 |
| InChI | InChI=1S/C50H92O6/c1-4-7-10-13-16-18-20-22-23-24-25-26-28-29-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-15-12-9-6-3)56-50(53)44-41-38-35-32-30-27-21-19-17-14-11-8-5-2/h18,20,23-24,47H,4-17,19,21-22,25-46H2,1-3H3/b20-18-,24-23- |
| InChIKey | NPYBACMTCUFIFH-FDGVQLEBNA-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 | CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |