| SpectraBase Compound ID | G8pzkeQuKvc |
|---|---|
| InChI | InChI=1S/C63H104O6/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-32-33-34-35-36-38-39-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-40-37-27-25-23-20-17-14-11-8-5-2/h7,10,12,15-16,19,24,26-27,29-30,32-33,35-37,39,41,60H,4-6,8-9,11,13-14,17-18,20-23,25,28,31,34,38,40,42-59H2,1-3H3/b10-7-,15-12-,19-16-,26-24-,30-29-,33-32-,36-35-,37-27-,41-39- |
| InChIKey | IQDDMGHIEAIWIC-JKVTZLLBNA-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 | 6eqUWHbxXGB |
|---|---|
| Name | TG 13:1_19:1_28:7 |
| 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/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-32-33-34-35-36-38-39-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-40-37-27-25-23-20-17-14-11-8-5-2/h7,10,12,15-16,19,24,26-27,29-30,32-33,35-37,39,41,60H,4-6,8-9,11,13-14,17-18,20-23,25,28,31,34,38,40,42-59H2,1-3H3/b10-7-,15-12-,19-16-,26-24-,30-29-,33-32-,36-35-,37-27-,41-39- |
| InChIKey | IQDDMGHIEAIWIC-JKVTZLLBNA-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)OC(COC(=O)CCCCCCC\C=C/CCC)COC(=O)CCCCC\C=C/C\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 |