| SpectraBase Compound ID | DMrjferEzQl |
|---|---|
| InChI | InChI=1S/C55H98O6/c1-4-7-10-13-16-18-20-22-24-26-28-30-32-34-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-15-12-9-6-3)61-55(58)49-46-43-40-37-35-33-31-29-27-25-23-21-19-17-14-11-8-5-2/h18-21,24-27,52H,4-17,22-23,28-51H2,1-3H3/b20-18-,21-19-,26-24-,27-25- |
| InChIKey | LAFVOCGSIFGCRO-LKONLTQMNA-N |
| Mol Weight | 855.4 g/mol |
| Molecular Formula | C55H98O6 |
| Exact Mass | 854.736341 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | FyK43tOzAOw |
|---|---|
| Name | TG 10:0_21:2_21:2 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 854.736340870 u |
| Formula | C55H98O6 |
| InChI | InChI=1S/C55H98O6/c1-4-7-10-13-16-18-20-22-24-26-28-30-32-34-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-15-12-9-6-3)61-55(58)49-46-43-40-37-35-33-31-29-27-25-23-21-19-17-14-11-8-5-2/h18-21,24-27,52H,4-17,22-23,28-51H2,1-3H3/b20-18-,21-19-,26-24-,27-25- |
| InChIKey | LAFVOCGSIFGCRO-LKONLTQMNA-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 | CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCC)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |