| SpectraBase Compound ID | 4eaSkWzl4L2 |
|---|---|
| InChI | InChI=1S/C62H120O6/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-32-33-34-35-37-38-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-39-36-27-25-23-20-17-14-11-8-5-2/h59H,4-58H2,1-3H3 |
| InChIKey | JWYCRXRXCYEGLG-UHFFFAOYNA-N |
| Mol Weight | 961.6 g/mol |
| Molecular Formula | C62H120O6 |
| Exact Mass | 960.908492 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | BwBKOwlUWNz |
|---|---|
| Name | TG 13:0_19:0_27:0 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 960.908491578 u |
| Formula | C62H120O6 |
| InChI | InChI=1S/C62H120O6/c1-4-7-10-13-16-19-22-24-26-28-29-30-31-32-33-34-35-37-38-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-39-36-27-25-23-20-17-14-11-8-5-2/h59H,4-58H2,1-3H3 |
| InChIKey | JWYCRXRXCYEGLG-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |