| SpectraBase Compound ID | Iq0bIhwNBJs |
|---|---|
| InChI | InChI=1S/C69H112O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-40-27-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h9,12,18,21-23,25-27,30-33,36-40,46,49,55,58,66H,4-8,10-11,13-17,19-20,24,28-29,34-35,41-45,47-48,50-54,56-57,59-65H2,1-3H3/b12-9-,21-18-,25-22-,26-23-,32-30-,33-31-,38-36-,39-37-,40-27-,49-46-,58-55- |
| InChIKey | GDSWJIVDSQSIMZ-RILJMNKVNA-N |
| Mol Weight | 1037.6 g/mol |
| Molecular Formula | C69H112O6 |
| Exact Mass | 1036.845891 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | K5z0e2klVHa |
|---|---|
| Name | TG 18:5_24:3_24:3 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1036.845891320 u |
| Formula | C69H112O6 |
| InChI | InChI=1S/C69H112O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-40-27-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h9,12,18,21-23,25-27,30-33,36-40,46,49,55,58,66H,4-8,10-11,13-17,19-20,24,28-29,34-35,41-45,47-48,50-54,56-57,59-65H2,1-3H3/b12-9-,21-18-,25-22-,26-23-,32-30-,33-31-,38-36-,39-37-,40-27-,49-46-,58-55- |
| InChIKey | GDSWJIVDSQSIMZ-RILJMNKVNA-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 | CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OCC(COC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |