SpectraBase Compound ID | EEXmJYU0OR1 |
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InChI | InChI=1S/C53H102O5/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-52(54)57-50-51(49-56-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)58-53(55)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3/h25,27,51H,4-24,26,28-50H2,1-3H3/b27-25- |
InChIKey | LVQZSMRRXWGWPS-RFBIWTDZNA-N |
Mol Weight | 819.4 g/mol |
Molecular Formula | C53H102O5 |
Exact Mass | 818.772726 g/mol |
SpectraBase Spectrum ID | 3kkLfqCQjJL |
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Name | TG O-16:0_16:0_18:1 |
Classification | Glycerolipids [GL] |
Comments | Ether-linked triacylglycerol |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 818.772726379 u |
Formula | C53H102O5 |
InChI | InChI=1S/C53H102O5/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-52(54)57-50-51(49-56-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)58-53(55)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3/h25,27,51H,4-24,26,28-50H2,1-3H3/b27-25- |
InChIKey | LVQZSMRRXWGWPS-RFBIWTDZNA-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+Na]+ |
SMILES | CCCCCCCCCCCCCCCCOCC(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC |
Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |