MassBank Record: FFF00294



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

ACCESSION: FFF00294
RECORD_TITLE: nPFOS; LC-ESI-QQ; MS2; CE20eV; [M-H]-
DATE: 2016.01.19 (2012.06.11)
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$NAME: nPFOS CH$COMPOUND_CLASS: Non-Natural Product CH$FORMULA: C8HF17O3S CH$EXACT_MASS: 499.93749 CH$SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O CH$IUPAC: InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28) CH$LINK: CAS 4021-47-0(as Na salt) CH$LINK: INCHIKEY YFSUTJLHUFNCNZ-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 21.596466 min
MS$FOCUSED_ION: BASE_PEAK 498.794922 MS$FOCUSED_ION: PRECURSOR_M/Z 498.9 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0002-0000900000-03766bda99f187492612 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 79.875640 3817.127851 19 83.038467 2731.177867 14 98.548433 3319.513160 17 119.062666 5861.925519 30 170.833581 1063.706210 5 279.663988 831.526549 4 329.991314 1787.471834 9 498.955136 197817.428969 999 //