| SpectraBase Compound ID | KXUsToP9Bud |
|---|---|
| InChI | InChI=1S/C54H98O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h21,23-27,51H,4-20,22,28-50H2,1-3H3/b24-21-,26-23-,27-25- |
| InChIKey | VMZMPPFYTBICED-GGVGVQDLNA-N |
| Mol Weight | 843.4 g/mol |
| Molecular Formula | C54H98O6 |
| Exact Mass | 842.736341 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 167qxmnr3bO |
|---|---|
| Name | TG 16:1_17:1_18:1 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 842.736340870 u |
| Formula | C54H98O6 |
| InChI | InChI=1S/C54H98O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h21,23-27,51H,4-20,22,28-50H2,1-3H3/b24-21-,26-23-,27-25- |
| InChIKey | VMZMPPFYTBICED-GGVGVQDLNA-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\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |