| SpectraBase Compound ID | K7yhsPkug7J |
|---|---|
| InChI | InChI=1S/C46H80O6/c1-4-7-10-13-15-17-19-21-23-25-26-28-30-33-36-39-45(48)51-42-43(41-50-44(47)38-35-32-12-9-6-3)52-46(49)40-37-34-31-29-27-24-22-20-18-16-14-11-8-5-2/h14-17,20-23,43H,4-13,18-19,24-42H2,1-3H3/b16-14-,17-15-,22-20-,23-21- |
| InChIKey | MXZDQKASIXHUEL-ZPPAUJSGNA-N |
| Mol Weight | 729.1 g/mol |
| Molecular Formula | C46H80O6 |
| Exact Mass | 728.59549 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 45VGboj7Vgz |
|---|---|
| Name | TG 8:0_17:2_18:2 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 728.595490290 u |
| Formula | C46H80O6 |
| InChI | InChI=1S/C46H80O6/c1-4-7-10-13-15-17-19-21-23-25-26-28-30-33-36-39-45(48)51-42-43(41-50-44(47)38-35-32-12-9-6-3)52-46(49)40-37-34-31-29-27-24-22-20-18-16-14-11-8-5-2/h14-17,20-23,43H,4-13,18-19,24-42H2,1-3H3/b16-14-,17-15-,22-20-,23-21- |
| InChIKey | MXZDQKASIXHUEL-ZPPAUJSGNA-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+Na]+ |
| SMILES | CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |