| SpectraBase Compound ID | 66SWPVFmdS0 |
|---|---|
| InChI | InChI=1S/C68H106O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-34-36-37-39-41-43-45-47-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-18-15-12-9-6-3)74-68(71)62-59-56-53-50-48-46-44-42-40-38-35-32-30-28-26-24-22-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,23-26,29-32,34,36,38-41,44,46,50,53,65H,4-6,9,12-15,18,21-22,27-28,33,35,37,42-43,45,47-49,51-52,54-64H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,25-23-,26-24-,31-29-,32-30-,36-34-,40-38-,41-39-,46-44-,53-50- |
| InChIKey | GURQCANYMPBAAA-WCMCNDNPNA-N |
| Mol Weight | 1019.6 g/mol |
| Molecular Formula | C68H106O6 |
| Exact Mass | 1018.798941 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | JIeOkfzEqsu |
|---|---|
| Name | TG 11:0_26:7_28:6 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1018.798941127 u |
| Formula | C68H106O6 |
| InChI | InChI=1S/C68H106O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-34-36-37-39-41-43-45-47-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-18-15-12-9-6-3)74-68(71)62-59-56-53-50-48-46-44-42-40-38-35-32-30-28-26-24-22-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,23-26,29-32,34,36,38-41,44,46,50,53,65H,4-6,9,12-15,18,21-22,27-28,33,35,37,42-43,45,47-49,51-52,54-64H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,25-23-,26-24-,31-29-,32-30-,36-34-,40-38-,41-39-,46-44-,53-50- |
| InChIKey | GURQCANYMPBAAA-WCMCNDNPNA-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 | CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC\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/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |