| SpectraBase Compound ID | F13Ewo3TYCg |
|---|---|
| InChI | InChI=1S/C74H120O6/c1-4-7-10-13-16-18-20-22-24-26-28-30-32-34-36-37-39-40-42-44-46-48-50-52-54-56-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-15-12-9-6-3)80-74(77)68-65-62-59-57-55-53-51-49-47-45-43-41-38-35-33-31-29-27-25-23-21-19-17-14-11-8-5-2/h7-8,10-11,16-19,22-25,28-31,35,38,43,45,49,51,55,57,71H,4-6,9,12-15,20-21,26-27,32-34,36-37,39-42,44,46-48,50,52-54,56,58-70H2,1-3H3/b10-7-,11-8-,18-16-,19-17-,24-22-,25-23-,30-28-,31-29-,38-35-,45-43-,51-49-,57-55- |
| InChIKey | BTKKQPBXEYJVQH-BEJPSFLGNA-N |
| Mol Weight | 1105.8 g/mol |
| Molecular Formula | C74H120O6 |
| Exact Mass | 1104.908492 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | KmTFJqIeYVI |
|---|---|
| Name | TG 9:0_30:8_32:4 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1104.908491578 u |
| Formula | C74H120O6 |
| InChI | InChI=1S/C74H120O6/c1-4-7-10-13-16-18-20-22-24-26-28-30-32-34-36-37-39-40-42-44-46-48-50-52-54-56-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-15-12-9-6-3)80-74(77)68-65-62-59-57-55-53-51-49-47-45-43-41-38-35-33-31-29-27-25-23-21-19-17-14-11-8-5-2/h7-8,10-11,16-19,22-25,28-31,35,38,43,45,49,51,55,57,71H,4-6,9,12-15,20-21,26-27,32-34,36-37,39-42,44,46-48,50,52-54,56,58-70H2,1-3H3/b10-7-,11-8-,18-16-,19-17-,24-22-,25-23-,30-28-,31-29-,38-35-,45-43-,51-49-,57-55- |
| InChIKey | BTKKQPBXEYJVQH-BEJPSFLGNA-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 | CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCC\C=C/C\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 |