| SpectraBase Compound ID | E6fMKqPiwlG |
|---|---|
| InChI | InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h24,26-30,54H,4-23,25,31-53H2,1-3H3/b27-24-,29-26-,30-28- |
| InChIKey | XMKPSJMQOZXTFU-GKAMGFBHNA-N |
| Mol Weight | 885.5 g/mol |
| Molecular Formula | C57H104O6 |
| Exact Mass | 884.783291 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | KCG7BRx4BpW |
|---|---|
| Name | TG 17:1_18:1_19:1 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 884.783291063 u |
| Formula | C57H104O6 |
| InChI | InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h24,26-30,54H,4-23,25,31-53H2,1-3H3/b27-24-,29-26-,30-28- |
| InChIKey | XMKPSJMQOZXTFU-GKAMGFBHNA-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 | CCCCCCCCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |