| SpectraBase Compound ID | 8s8Zvze6ov9 |
|---|---|
| InChI | InChI=1S/C69H118O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-38-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-39-35-32-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26-27,29-31,33,35,39,45,48,54,57,66H,4-7,9-10,12-16,18-19,21-25,28,32,34,36-38,40-44,46-47,49-53,55-56,58-65H2,1-3H3/b11-8-,20-17-,29-26-,30-27-,33-31-,39-35-,48-45-,57-54- |
| InChIKey | LQMRFBKWVBNJOL-UZSDJXPJNA-N |
| Mol Weight | 1043.7 g/mol |
| Molecular Formula | C69H118O6 |
| Exact Mass | 1042.892842 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9lBPUg8pyzn |
|---|---|
| Name | TG 20:1_22:6_24:1 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1042.892841514 u |
| Formula | C69H118O6 |
| InChI | InChI=1S/C69H118O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-38-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-39-35-32-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26-27,29-31,33,35,39,45,48,54,57,66H,4-7,9-10,12-16,18-19,21-25,28,32,34,36-38,40-44,46-47,49-53,55-56,58-65H2,1-3H3/b11-8-,20-17-,29-26-,30-27-,33-31-,39-35-,48-45-,57-54- |
| InChIKey | LQMRFBKWVBNJOL-UZSDJXPJNA-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 | CCCCCCCCCC\C=C/CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CC\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 |