| SpectraBase Compound ID | 2nqSBFrXj9I |
|---|---|
| InChI | InChI=1S/C43H78O5/c1-4-7-10-13-15-17-19-20-21-22-23-25-27-29-32-35-38-46-39-41(48-43(45)37-34-30-12-9-6-3)40-47-42(44)36-33-31-28-26-24-18-16-14-11-8-5-2/h14-17,20-21,41H,4-13,18-19,22-40H2,1-3H3/b16-14-,17-15-,21-20- |
| InChIKey | XWYLWBHVSFZBHE-ODLHTLLCNA-N |
| Mol Weight | 675.1 g/mol |
| Molecular Formula | C43H78O5 |
| Exact Mass | 674.584926 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | F8rJOsfQBHj |
|---|---|
| Name | TG O-18:2_8:0_14:1 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked triacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 674.584925607 u |
| Formula | C43H78O5 |
| InChI | InChI=1S/C43H78O5/c1-4-7-10-13-15-17-19-20-21-22-23-25-27-29-32-35-38-46-39-41(48-43(45)37-34-30-12-9-6-3)40-47-42(44)36-33-31-28-26-24-18-16-14-11-8-5-2/h14-17,20-21,41H,4-13,18-19,22-40H2,1-3H3/b16-14-,17-15-,21-20- |
| InChIKey | XWYLWBHVSFZBHE-ODLHTLLCNA-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(=O)OC(COCCCCCCCC\C=C/C\C=C/CCCCC)COC(=O)CCCCCCC\C=C/CCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |