SpectraBase Compound ID | 3qkaRtQtHi |
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InChI | InChI=1S/C48H92O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-37-41-45-48(51)52-46(43-39-35-33-36-40-44-47(49)50)42-38-34-31-29-27-14-12-10-8-6-4-2/h18-19,46H,3-17,20-45H2,1-2H3,(H,49,50)/b19-18- |
InChIKey | FEUNZMCJFXIPMU-HNENSFHCNA-N |
Mol Weight | 733.3 g/mol |
Molecular Formula | C48H92O4 |
Exact Mass | 732.699561 g/mol |
SpectraBase Spectrum ID | F4XJT5uv1RK |
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Name | FAHFA 26:1/22:0 |
Classification | Fatty acyls [FA] |
Comments | Fatty acid ester of hydroxyl fatty acid |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 732.699561438 u |
Formula | C48H92O4 |
InChI | InChI=1S/C48H92O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-37-41-45-48(51)52-46(43-39-35-33-36-40-44-47(49)50)42-38-34-31-29-27-14-12-10-8-6-4-2/h18-19,46H,3-17,20-45H2,1-2H3,(H,49,50)/b19-18- |
InChIKey | FEUNZMCJFXIPMU-HNENSFHCNA-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 | CCCCCCCCCCCCCC(CCCCCCCC(O)=O)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCCCC |
Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |