| SpectraBase Compound ID | BtZWXOKSK6i |
|---|---|
| InChI | InChI=1S/C39H74O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-28-32-36-39(42)43-37(33-29-25-22-10-8-6-4-2)34-30-26-24-27-31-35-38(40)41/h15-16,37H,3-14,17-36H2,1-2H3,(H,40,41)/b16-15- |
| InChIKey | DDPCGZSACYTEMT-NXVVXOECNA-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 | 17LTOaqGhOM |
|---|---|
| Name | FAHFA 21:1/18:0 |
| Classification | Fatty acyls [FA] |
| Comments | Fatty acid ester of hydroxyl fatty acid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 606.558710859 u |
| Formula | C39H74O4 |
| InChI | InChI=1S/C39H74O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-28-32-36-39(42)43-37(33-29-25-22-10-8-6-4-2)34-30-26-24-27-31-35-38(40)41/h15-16,37H,3-14,17-36H2,1-2H3,(H,40,41)/b16-15- |
| InChIKey | DDPCGZSACYTEMT-NXVVXOECNA-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 | CCCCCCCCC\C=C/CCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(O)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |