| SpectraBase Compound ID | 6L4rQ9X5n77 |
|---|---|
| InChI | InChI=1S/C35H68O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-32-35(38)39-33(29-25-8-6-4-2)30-26-23-24-27-31-34(36)37/h33H,3-32H2,1-2H3,(H,36,37) |
| InChIKey | GTRCXQLVNLODFT-UHFFFAOYNA-N |
| Mol Weight | 552.9 g/mol |
| Molecular Formula | C35H68O4 |
| Exact Mass | 552.511761 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6VbyOkH5iqn |
|---|---|
| Name | FAHFA 21:0/14:0 |
| Classification | Fatty acyls [FA] |
| Comments | Fatty acid ester of hydroxyl fatty acid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 552.511760666 u |
| Formula | C35H68O4 |
| InChI | InChI=1S/C35H68O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-32-35(38)39-33(29-25-8-6-4-2)30-26-23-24-27-31-34(36)37/h33H,3-32H2,1-2H3,(H,36,37) |
| InChIKey | GTRCXQLVNLODFT-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCC(O)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |