SpectraBase Compound ID | L7ZOAnP7No |
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InChI | InChI=1S/C63H104O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-35-38-41-44-47-50-53-56-62(64)67-60-61(59-66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)68-63(65)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27-28,30,32,34,38,40-41,43,47,50,61H,4-6,8,11,13-15,17,20,22-24,26,29,31,33,35-37,39,42,44-46,48-49,51-60H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,30-27-,34-32-,41-38-,43-40-,50-47- |
InChIKey | RVGODPUTFKSEIS-VHOHJUGMNA-N |
Mol Weight | 941.5 g/mol |
Molecular Formula | C63H104O5 |
Exact Mass | 940.788376 g/mol |
SpectraBase Spectrum ID | EA4RYURmL4k |
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Name | TG O-18:4_20:0_22:6 |
Classification | Glycerolipids [GL] |
Comments | Ether-linked triacylglycerol |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 940.788376444 u |
Formula | C63H104O5 |
InChI | InChI=1S/C63H104O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-35-38-41-44-47-50-53-56-62(64)67-60-61(59-66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)68-63(65)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27-28,30,32,34,38,40-41,43,47,50,61H,4-6,8,11,13-15,17,20,22-24,26,29,31,33,35-37,39,42,44-46,48-49,51-60H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,30-27-,34-32-,41-38-,43-40-,50-47- |
InChIKey | RVGODPUTFKSEIS-VHOHJUGMNA-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 | CCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |