MassBank Record: FFF00348



 isoPFOA; LC-ESI-QQ; MS2; CE20eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00348
RECORD_TITLE: isoPFOA; LC-ESI-QQ; MS2; CE20eV
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$LINK: INCHIKEY KPBOPOXIOBBZTR-UHFFFAOYSA-N
AC$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 20eV AC$CHROMATOGRAPHY: RETENTION_TIME 16.911217 min
MS$FOCUSED_ION: BASE_PEAK 169.357468 MS$FOCUSED_ION: PRECURSOR_M/Z 413 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014i-0619000000-4823a60ab3de27139efa PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 169.292983 4406.977289 999 218.746410 878.583549 199 309.104549 1241.158077 281 365.135379 991.328924 225 380.944834 2529.201901 573 394.528942 1472.969963 334 //