SpectraBase Compound ID | yodDUcmglZ |
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InChI | InChI=1S/C31H60O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31(34)35-29(25-4-2)26-24-27-30(32)33/h29H,3-28H2,1-2H3,(H,32,33) |
InChIKey | NHNDGXFRXMANAS-UHFFFAOYNA-N |
Mol Weight | 496.8 g/mol |
Molecular Formula | C31H60O4 |
Exact Mass | 496.44916 g/mol |
SpectraBase Spectrum ID | I3jcVXQ1OkI |
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Name | FAHFA 23:0/8:0 |
Classification | Fatty acyls [FA] |
Comments | Fatty acid ester of hydroxyl fatty acid |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 496.449160408 u |
Formula | C31H60O4 |
InChI | InChI=1S/C31H60O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31(34)35-29(25-4-2)26-24-27-30(32)33/h29H,3-28H2,1-2H3,(H,32,33) |
InChIKey | NHNDGXFRXMANAS-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 | CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCC)CCCC(O)=O |
Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |