| SpectraBase Compound ID | BIbX9QBsJ9S |
|---|---|
| InChI | InChI=1S/C73H122O6/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/h7,9-10,12,16,18-19,21,23,25-28,31-34,37,39,44,70H,4-6,8,11,13-15,17,20,22,24,29-30,35-36,38,40-43,45-69H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,26-23-,28-25-,33-31-,34-32-,39-37-,44-27- |
| InChIKey | WLYORESQLZWRLG-UATJABEYNA-N |
| Mol Weight | 1095.8 g/mol |
| Molecular Formula | C73H122O6 |
| Exact Mass | 1094.924142 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | HJ2qDGOdksJ |
|---|---|
| Name | TG 18:3_26:3_26:4 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1094.924141642 u |
| Formula | C73H122O6 |
| InChI | InChI=1S/C73H122O6/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/h7,9-10,12,16,18-19,21,23,25-28,31-34,37,39,44,70H,4-6,8,11,13-15,17,20,22,24,29-30,35-36,38,40-43,45-69H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,26-23-,28-25-,33-31-,34-32-,39-37-,44-27- |
| InChIKey | WLYORESQLZWRLG-UATJABEYNA-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/C\C=C/CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CCCCCCC\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 |