| SpectraBase Compound ID | EczdpAN4Vxg |
|---|---|
| InChI | InChI=1S/C67H102O6/c1-4-7-10-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-45-47-49-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-12-9-6-3)73-67(70)61-58-55-52-50-48-46-43-22-20-18-16-14-11-8-5-2/h7-8,10-11,15-18,21-23,25-26,28-29,31-32,34-35,37-38,40-41,43,48,50,55,58,64H,4-6,9,12-14,19-20,24,27,30,33,36,39,42,44-47,49,51-54,56-57,59-63H2,1-3H3/b10-7-,11-8-,17-15-,18-16-,23-21-,26-25-,29-28-,32-31-,35-34-,38-37-,41-40-,43-22-,50-48-,58-55- |
| InChIKey | INKZHBRKAQGTRE-MVZQELJRNA-N |
| Mol Weight | 1003.5 g/mol |
| Molecular Formula | C67H102O6 |
| Exact Mass | 1002.767641 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | LCsPaiNcAkl |
|---|---|
| Name | TG 8:0_18:5_38:9 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1002.767640998 u |
| Formula | C67H102O6 |
| InChI | InChI=1S/C67H102O6/c1-4-7-10-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-45-47-49-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-12-9-6-3)73-67(70)61-58-55-52-50-48-46-43-22-20-18-16-14-11-8-5-2/h7-8,10-11,15-18,21-23,25-26,28-29,31-32,34-35,37-38,40-41,43,48,50,55,58,64H,4-6,9,12-14,19-20,24,27,30,33,36,39,42,44-47,49,51-54,56-57,59-63H2,1-3H3/b10-7-,11-8-,17-15-,18-16-,23-21-,26-25-,29-28-,32-31-,35-34-,38-37-,41-40-,43-22-,50-48-,58-55- |
| InChIKey | INKZHBRKAQGTRE-MVZQELJRNA-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 | CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)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 |