MassBank Record: FFF00351



 isoPFOA; LC-ESI-QQ; MS2; CE50eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00351
RECORD_TITLE: isoPFOA; LC-ESI-QQ; MS2; CE50eV
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 50eV AC$CHROMATOGRAPHY: RETENTION_TIME 16.991734 min
MS$FOCUSED_ION: BASE_PEAK 169.129166 MS$FOCUSED_ION: PRECURSOR_M/Z 413 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014i-0900000000-9582a9692893493f7a41 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 169.127319 2768.808997 999 //