| SpectraBase Compound ID | EsZ3RzvKtaD |
|---|---|
| InChI | InChI=1S/C67H110O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-38-41-44-47-50-53-56-59-62-70-63-65(72-67(69)61-58-55-52-49-46-43-40-36-30-27-24-21-18-15-12-9-6-3)64-71-66(68)60-57-54-51-48-45-42-39-37-34-32-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26-27,29-30,34,37,40,42-43,45,49,51-52,54,65H,4-7,10,13-16,19,22-25,28,31-33,35-36,38-39,41,44,46-48,50,53,55-64H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,29-26-,30-27-,37-34-,43-40-,45-42-,52-49-,54-51- |
| InChIKey | PQNBCBYNCTXOEZ-MJZGSJNTNA-N |
| Mol Weight | 995.6 g/mol |
| Molecular Formula | C67H110O5 |
| Exact Mass | 994.835327 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | LIt4yVJOSle |
|---|---|
| Name | TG O-22:0_20:5_22:6 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked triacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 994.835326637 u |
| Formula | C67H110O5 |
| InChI | InChI=1S/C67H110O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-38-41-44-47-50-53-56-59-62-70-63-65(72-67(69)61-58-55-52-49-46-43-40-36-30-27-24-21-18-15-12-9-6-3)64-71-66(68)60-57-54-51-48-45-42-39-37-34-32-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26-27,29-30,34,37,40,42-43,45,49,51-52,54,65H,4-7,10,13-16,19,22-25,28,31-33,35-36,38-39,41,44,46-48,50,53,55-64H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,29-26-,30-27-,37-34-,43-40-,45-42-,52-49-,54-51- |
| InChIKey | PQNBCBYNCTXOEZ-MJZGSJNTNA-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 | CCCCCCCCCCCCCCCCCCCCCCOCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCC\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 |