| SpectraBase Compound ID | KYiCTQZwob2 |
|---|---|
| InChI | InChI=1S/C46H82O6/c1-4-7-10-13-16-19-22-23-24-25-28-30-33-36-39-45(48)51-42-43(52-46(49)40-37-34-31-27-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-20-17-14-11-8-5-2/h11-12,14-15,22-23,43H,4-10,13,16-21,24-42H2,1-3H3/b14-11-,15-12-,23-22- |
| InChIKey | WBRUDOVWNQUCDX-ASDLLWFDNA-N |
| Mol Weight | 731.2 g/mol |
| Molecular Formula | C46H82O6 |
| Exact Mass | 730.61114 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6uGmzEpRbu0 |
|---|---|
| Name | TG 13:1_13:1_17:1 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 730.611140354 u |
| Formula | C46H82O6 |
| InChI | InChI=1S/C46H82O6/c1-4-7-10-13-16-19-22-23-24-25-28-30-33-36-39-45(48)51-42-43(52-46(49)40-37-34-31-27-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-20-17-14-11-8-5-2/h11-12,14-15,22-23,43H,4-10,13,16-21,24-42H2,1-3H3/b14-11-,15-12-,23-22- |
| InChIKey | WBRUDOVWNQUCDX-ASDLLWFDNA-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 | CCCCCCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCC)OC(=O)CCCCCCC\C=C/CCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |