| SpectraBase Compound ID | KeBs0mT5xh6 |
|---|---|
| InChI | InChI=1S/C66H108O6/c1-4-7-10-13-16-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-48-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-18-15-12-9-6-3)72-66(69)60-57-54-51-47-20-17-14-11-8-5-2/h7,10,16,19,22-23,25-26,28-29,31-32,34-35,37-38,40-41,43-44,63H,4-6,8-9,11-15,17-18,20-21,24,27,30,33,36,39,42,45-62H2,1-3H3/b10-7-,19-16-,23-22-,26-25-,29-28-,32-31-,35-34-,38-37-,41-40-,44-43- |
| InChIKey | RHVOTOZNOPMHDQ-GGRCXRTENA-N |
| Mol Weight | 997.6 g/mol |
| Molecular Formula | C66H108O6 |
| Exact Mass | 996.814591 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4Uvu1HpROzy |
|---|---|
| Name | TG 12:0_13:0_38:10 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 996.814591192 u |
| Formula | C66H108O6 |
| InChI | InChI=1S/C66H108O6/c1-4-7-10-13-16-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-48-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-18-15-12-9-6-3)72-66(69)60-57-54-51-47-20-17-14-11-8-5-2/h7,10,16,19,22-23,25-26,28-29,31-32,34-35,37-38,40-41,43-44,63H,4-6,8-9,11-15,17-18,20-21,24,27,30,33,36,39,42,45-62H2,1-3H3/b10-7-,19-16-,23-22-,26-25-,29-28-,32-31-,35-34-,38-37-,41-40-,44-43- |
| InChIKey | RHVOTOZNOPMHDQ-GGRCXRTENA-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 | CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCC\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 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |