| SpectraBase Compound ID | AuD3PDwsLhx |
|---|---|
| InChI | InChI=1S/C51H98O5/c1-4-7-10-13-16-19-21-23-24-25-26-27-29-31-34-37-40-43-46-54-47-49(56-51(53)45-42-39-36-32-18-15-12-9-6-3)48-55-50(52)44-41-38-35-33-30-28-22-20-17-14-11-8-5-2/h23-24,49H,4-22,25-48H2,1-3H3/b24-23- |
| InChIKey | NMVRTGHOAYGSGY-VHXPQNKSNA-N |
| Mol Weight | 791.3 g/mol |
| Molecular Formula | C51H98O5 |
| Exact Mass | 790.741426 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5aF86nhIZR7 |
|---|---|
| Name | TG O-20:1_12:0_16:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked triacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 790.741426251 u |
| Formula | C51H98O5 |
| InChI | InChI=1S/C51H98O5/c1-4-7-10-13-16-19-21-23-24-25-26-27-29-31-34-37-40-43-46-54-47-49(56-51(53)45-42-39-36-32-18-15-12-9-6-3)48-55-50(52)44-41-38-35-33-30-28-22-20-17-14-11-8-5-2/h23-24,49H,4-22,25-48H2,1-3H3/b24-23- |
| InChIKey | NMVRTGHOAYGSGY-VHXPQNKSNA-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 | CCCCCCCCCCCCCCCC(=O)OCC(COCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |