| SpectraBase Compound ID | 5S2Au6ZCsZi |
|---|---|
| InChI | InChI=1S/C44H78O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-41(39-48-42(45)36-33-30-27-24-21-18-15-12-9-6-3)50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h12-17,41H,4-11,18-40H2,1-3H3/b15-12-,16-13-,17-14- |
| InChIKey | JTOPHRYPJUZHRX-JBLXQVBNNA-N |
| Mol Weight | 703.1 g/mol |
| Molecular Formula | C44H78O6 |
| Exact Mass | 702.57984 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | DNkhuhq1wFL |
|---|---|
| Name | TG 13:1_14:1_14:1 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 702.579840226 u |
| Formula | C44H78O6 |
| InChI | InChI=1S/C44H78O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-41(39-48-42(45)36-33-30-27-24-21-18-15-12-9-6-3)50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h12-17,41H,4-11,18-40H2,1-3H3/b15-12-,16-13-,17-14- |
| InChIKey | JTOPHRYPJUZHRX-JBLXQVBNNA-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 | CCCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCC)OC(=O)CCCCCCC\C=C/CCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |