| SpectraBase Compound ID | 35NUrT47Fbr |
|---|---|
| InChI | InChI=1S/C64H104O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-33-31-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27-29,31-32,34-35,41,44,50,53,61H,4-6,8,11,13-15,17,20,22-24,26,30,33,36-40,42-43,45-49,51-52,54-60H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,31-29-,34-32-,35-27-,44-41-,53-50- |
| InChIKey | KXOURMJPRPOQBR-KGMRSQGQNA-N |
| Mol Weight | 969.5 g/mol |
| Molecular Formula | C64H104O6 |
| Exact Mass | 968.783291 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | I9GMPLtLUuQ |
|---|---|
| Name | TG 18:5_21:1_22:4 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 968.783291063 u |
| Formula | C64H104O6 |
| InChI | InChI=1S/C64H104O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-33-31-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25,27-29,31-32,34-35,41,44,50,53,61H,4-6,8,11,13-15,17,20,22-24,26,30,33,36-40,42-43,45-49,51-52,54-60H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,31-29-,34-32-,35-27-,44-41-,53-50- |
| InChIKey | KXOURMJPRPOQBR-KGMRSQGQNA-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/CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)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 |