| SpectraBase Compound ID | CHJfNeuaw2I |
|---|---|
| InChI | InChI=1S/C74H126O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-35-36-37-38-39-40-42-43-45-47-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-48-46-44-41-32-30-28-26-23-20-17-14-11-8-5-2/h8,11,17,20,22,25-26,28-29,31-32,34-35,41,46,48,53,56,71H,4-7,9-10,12-16,18-19,21,23-24,27,30,33,36-40,42-45,47,49-52,54-55,57-70H2,1-3H3/b11-8-,20-17-,25-22-,28-26-,31-29-,35-34-,41-32-,48-46-,56-53- |
| InChIKey | TVKIZVAKWXYZHF-QAGUBLQONA-N |
| Mol Weight | 1111.8 g/mol |
| Molecular Formula | C74H126O6 |
| Exact Mass | 1110.955442 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8tQZOTEaQad |
|---|---|
| Name | TG 15:0_24:6_32:3 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1110.955441771 u |
| Formula | C74H126O6 |
| InChI | InChI=1S/C74H126O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-35-36-37-38-39-40-42-43-45-47-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-48-46-44-41-32-30-28-26-23-20-17-14-11-8-5-2/h8,11,17,20,22,25-26,28-29,31-32,34-35,41,46,48,53,56,71H,4-7,9-10,12-16,18-19,21,23-24,27,30,33,36-40,42-45,47,49-52,54-55,57-70H2,1-3H3/b11-8-,20-17-,25-22-,28-26-,31-29-,35-34-,41-32-,48-46-,56-53- |
| InChIKey | TVKIZVAKWXYZHF-QAGUBLQONA-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 | CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC)OC(=O)CCCC\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 |