| SpectraBase Compound ID | 5tmPcokSSQc |
|---|---|
| InChI | InChI=1S/C63H104O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h9,12,16,18-19,21,25-29,31,33-34,40,43,49,52,60H,4-8,10-11,13-15,17,20,22-24,30,32,35-39,41-42,44-48,50-51,53-59H2,1-3H3/b12-9-,19-16-,21-18-,28-25-,29-26-,33-31-,34-27-,43-40-,52-49- |
| InChIKey | SGKHQSWOXLJJMI-NYZRBPCINA-N |
| Mol Weight | 957.5 g/mol |
| Molecular Formula | C63H104O6 |
| Exact Mass | 956.783291 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1ZADwkp9JV6 |
|---|---|
| Name | TG 18:5_20:1_22:3 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 956.783291063 u |
| Formula | C63H104O6 |
| InChI | InChI=1S/C63H104O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h9,12,16,18-19,21,25-29,31,33-34,40,43,49,52,60H,4-8,10-11,13-15,17,20,22-24,30,32,35-39,41-42,44-48,50-51,53-59H2,1-3H3/b12-9-,19-16-,21-18-,28-25-,29-26-,33-31-,34-27-,43-40-,52-49- |
| InChIKey | SGKHQSWOXLJJMI-NYZRBPCINA-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 | CCCCCCCC\C=C/CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)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 |