| SpectraBase Compound ID | 9BQ3aFAH6V |
|---|---|
| InChI | InChI=1S/C73H114O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-40-42-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-43-41-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,23,25-28,31-34,38,40,44-45,48,50,53-54,57,59,62,70H,4-6,8,11,13-15,17,20,22,24,29-30,35-37,39,41-43,46-47,49,51-52,55-56,58,60-61,63-69H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,26-23-,28-25-,33-31-,34-32-,40-38-,44-27-,48-45-,53-50-,57-54-,62-59- |
| InChIKey | RLYHTRFQXCWONH-ZYYYMBTINA-N |
| Mol Weight | 1087.7 g/mol |
| Molecular Formula | C73H114O6 |
| Exact Mass | 1086.861541 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | HeEsHGkKEQA |
|---|---|
| Name | TG 18:5_26:2_26:7 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1086.861541385 u |
| Formula | C73H114O6 |
| InChI | InChI=1S/C73H114O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-40-42-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-43-41-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,23,25-28,31-34,38,40,44-45,48,50,53-54,57,59,62,70H,4-6,8,11,13-15,17,20,22,24,29-30,35-37,39,41-43,46-47,49,51-52,55-56,58,60-61,63-69H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,26-23-,28-25-,33-31-,34-32-,40-38-,44-27-,48-45-,53-50-,57-54-,62-59- |
| InChIKey | RLYHTRFQXCWONH-ZYYYMBTINA-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 | CCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCC(=O)OC(COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=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 |