SpectraBase Compound ID | K9a9GoxvnPA |
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InChI | InChI=1S/C55H104O6/c1-4-7-10-13-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-37-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-15-12-9-6-3)61-55(58)49-46-43-40-38-35-19-17-14-11-8-5-2/h14,17,52H,4-13,15-16,18-51H2,1-3H3/b17-14- |
InChIKey | UPHJBMCBPBFVKV-VKAVYKQENA-N |
Mol Weight | 861.4 g/mol |
Molecular Formula | C55H104O6 |
Exact Mass | 860.783291 g/mol |
SpectraBase Spectrum ID | IMsuT4zVZZT |
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Name | TG 9:0_14:1_29:0 |
Classification | Glycerolipids [GL] |
Comments | Triacylglyceride |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 860.783291063 u |
Formula | C55H104O6 |
InChI | InChI=1S/C55H104O6/c1-4-7-10-13-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-37-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-15-12-9-6-3)61-55(58)49-46-43-40-38-35-19-17-14-11-8-5-2/h14,17,52H,4-13,15-16,18-51H2,1-3H3/b17-14- |
InChIKey | UPHJBMCBPBFVKV-VKAVYKQENA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCC |
Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |