| SpectraBase Compound ID | 9F09qtQLD97 |
|---|---|
| InChI | InChI=1S/C63H100O6/c1-4-7-10-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-43-45-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-12-9-6-3)69-63(66)57-54-51-48-46-44-41-20-18-16-14-11-8-5-2/h7,10,15,17-18,20-22,24-25,27-28,30-31,33-34,36-37,39-40,43,45,60H,4-6,8-9,11-14,16,19,23,26,29,32,35,38,41-42,44,46-59H2,1-3H3/b10-7-,17-15-,20-18-,22-21-,25-24-,28-27-,31-30-,34-33-,37-36-,40-39-,45-43- |
| InChIKey | DTWQAOWWBXIYTC-IJIBZPQXNA-N |
| Mol Weight | 953.5 g/mol |
| Molecular Formula | C63H100O6 |
| Exact Mass | 952.751991 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | L4E6MwHQfxq |
|---|---|
| Name | TG 8:0_16:1_36:10 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 952.751990934 u |
| Formula | C63H100O6 |
| InChI | InChI=1S/C63H100O6/c1-4-7-10-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-43-45-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-12-9-6-3)69-63(66)57-54-51-48-46-44-41-20-18-16-14-11-8-5-2/h7,10,15,17-18,20-22,24-25,27-28,30-31,33-34,36-37,39-40,43,45,60H,4-6,8-9,11-14,16,19,23,26,29,32,35,38,41-42,44,46-59H2,1-3H3/b10-7-,17-15-,20-18-,22-21-,25-24-,28-27-,31-30-,34-33-,37-36-,40-39-,45-43- |
| InChIKey | DTWQAOWWBXIYTC-IJIBZPQXNA-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 | CCCCCCCC(=O)OCC(COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/CCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |