| SpectraBase Compound ID | GNPYSOrcdM5 |
|---|---|
| InChI | InChI=1S/C39H74O4/c1-3-5-7-9-11-13-15-17-18-20-22-25-29-33-37(34-30-26-24-27-31-35-38(40)41)43-39(42)36-32-28-23-21-19-16-14-12-10-8-6-4-2/h20,22,37H,3-19,21,23-36H2,1-2H3,(H,40,41)/b22-20- |
| InChIKey | SHZXEYQITBZKHY-XDOYNYLZNA-N |
| Mol Weight | 607.0 g/mol |
| Molecular Formula | C39H74O4 |
| Exact Mass | 606.558711 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | GlgVSLdoYeG |
|---|---|
| Name | FAHFA 15:0/24:1 |
| Classification | Fatty acyls [FA] |
| Comments | Fatty acid ester of hydroxyl fatty acid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 606.558710859 u |
| Formula | C39H74O4 |
| InChI | InChI=1S/C39H74O4/c1-3-5-7-9-11-13-15-17-18-20-22-25-29-33-37(34-30-26-24-27-31-35-38(40)41)43-39(42)36-32-28-23-21-19-16-14-12-10-8-6-4-2/h20,22,37H,3-19,21,23-36H2,1-2H3,(H,40,41)/b22-20- |
| InChIKey | SHZXEYQITBZKHY-XDOYNYLZNA-N |
| Ion Polarity | N |
| 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-H]- |
| SMILES | CCCCCCCCCCCCCCC(=O)OC(CCCCCCCC(O)=O)CCC\C=C/CCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |