MassBank Record: FFF00350

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isoPFOA; LC-ESI-QQ; MS2; CE40eV
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: FFF00350
RECORD_TITLE: isoPFOA; LC-ESI-QQ; MS2; CE40eV
DATE: 2016.01.19 (2012.06.13)
AUTHORS: Atsushi Yamamoto
LICENSE: CC BY-SA
COPYRIGHT: PFOS.jp
COMMENT: Disclaimer: While authors make an effort to ensure that the content of this record is accurate, the authors make no representations or warranties in relation to the accuracy or completeness of the record. This record do not reflect any viewpoints of the affiliation and organization to which the authors belong.

CH$NAME: isoPFOA CH$COMPOUND_CLASS: Non-Natural Product CH$FORMULA: C8HF15O2 CH$EXACT_MASS: 413.97370 CH$SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F CH$IUPAC: InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)6(16,17)5(14,15)3(11,7(18,19)20)8(21,22)23/h(H,24,25) CH$LINK: INCHIKEY KPBOPOXIOBBZTR-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID50562865
AC$INSTRUMENT: Xevo TQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40eV AC$CHROMATOGRAPHY: RETENTION_TIME 16.871017 min
MS$FOCUSED_ION: BASE_PEAK 168.555191 MS$FOCUSED_ION: PRECURSOR_M/Z 413 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014i-0900000000-19a349bf9a65fb184183 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 169.193820 12865.687069 999 219.046197 1102.717015 86 //