| SpectraBase Compound ID | 6zq2AfMhl5A |
|---|---|
| InChI | InChI=1S/C31H58O4/c1-3-5-7-9-11-12-13-14-15-17-21-25-29(26-22-18-16-19-23-27-30(32)33)35-31(34)28-24-20-10-8-6-4-2/h14-15,29H,3-13,16-28H2,1-2H3,(H,32,33)/b15-14- |
| InChIKey | BHXLWIQTZNZBFV-PFONDFGANA-N |
| Mol Weight | 494.8 g/mol |
| Molecular Formula | C31H58O4 |
| Exact Mass | 494.43351 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | AlenHzOzWCz |
|---|---|
| Name | FAHFA 9:0/22:1 |
| Classification | Fatty acyls [FA] |
| Comments | Fatty acid ester of hydroxyl fatty acid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 494.433510344 u |
| Formula | C31H58O4 |
| InChI | InChI=1S/C31H58O4/c1-3-5-7-9-11-12-13-14-15-17-21-25-29(26-22-18-16-19-23-27-30(32)33)35-31(34)28-24-20-10-8-6-4-2/h14-15,29H,3-13,16-28H2,1-2H3,(H,32,33)/b15-14- |
| InChIKey | BHXLWIQTZNZBFV-PFONDFGANA-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 | CCCCCCCC\C=C/CCCC(CCCCCCCC(O)=O)OC(=O)CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |