| SpectraBase Compound ID | 9buiSvu1Ahj |
|---|---|
| InChI | InChI=1S/C48H88O6/c1-4-7-10-13-16-18-20-22-24-26-28-30-32-35-38-41-47(50)53-44-45(43-52-46(49)40-37-34-15-12-9-6-3)54-48(51)42-39-36-33-31-29-27-25-23-21-19-17-14-11-8-5-2/h22-25,45H,4-21,26-44H2,1-3H3/b24-22-,25-23- |
| InChIKey | KJSYJYPATODJDO-HKOLQMFGNA-N |
| Mol Weight | 761.2 g/mol |
| Molecular Formula | C48H88O6 |
| Exact Mass | 760.658091 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1Qt53cbZmSt |
|---|---|
| Name | TG 9:0_18:1_18:1 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 760.658090548 u |
| Formula | C48H88O6 |
| InChI | InChI=1S/C48H88O6/c1-4-7-10-13-16-18-20-22-24-26-28-30-32-35-38-41-47(50)53-44-45(43-52-46(49)40-37-34-15-12-9-6-3)54-48(51)42-39-36-33-31-29-27-25-23-21-19-17-14-11-8-5-2/h22-25,45H,4-21,26-44H2,1-3H3/b24-22-,25-23- |
| InChIKey | KJSYJYPATODJDO-HKOLQMFGNA-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)CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |