SpectraBase Compound ID | LVAWuqUQEUf |
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InChI | InChI=1S/C54H104O6/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-42-44-47-53(56)59-50-51(60-54(57)48-45-41-12-9-6-3)49-58-52(55)46-43-40-11-8-5-2/h51H,4-50H2,1-3H3 |
InChIKey | ACDMHYASWCGITG-UHFFFAOYNA-N |
Mol Weight | 849.4 g/mol |
Molecular Formula | C54H104O6 |
Exact Mass | 848.783291 g/mol |
SpectraBase Spectrum ID | FGrcMWjiTfN |
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Name | TG 8:0_8:0_35:0 |
Classification | Glycerolipids [GL] |
Comments | Triacylglyceride |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 848.783291063 u |
Formula | C54H104O6 |
InChI | InChI=1S/C54H104O6/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-42-44-47-53(56)59-50-51(60-54(57)48-45-41-12-9-6-3)49-58-52(55)46-43-40-11-8-5-2/h51H,4-50H2,1-3H3 |
InChIKey | ACDMHYASWCGITG-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC |
Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |