MassBank Record: FFF00307



 5mPFOS; LC-ESI-QQ; MS2; CE30eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00307
RECORD_TITLE: 5mPFOS; LC-ESI-QQ; MS2; CE30eV
DATE: 2016.01.19 (2012.06.12)
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$NAME: 5mPFOS CH$COMPOUND_CLASS: Non-Natural Product CH$FORMULA: C8HF17O3S CH$EXACT_MASS: 499.93749 CH$SMILES: FC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O CH$IUPAC: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,3(12,13)7(21,22)23)2(10,11)4(14,15)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) CH$LINK: INCHIKEY MLMPJIZPFXGYRO-UHFFFAOYSA-N
AC$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 30eV AC$CHROMATOGRAPHY: RETENTION_TIME 15.845417 min
MS$FOCUSED_ION: BASE_PEAK 79.899559 MS$FOCUSED_ION: PRECURSOR_M/Z 498.9 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-003s-6960600000-44d43cb00fbf161854d9 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 79.882798 19673.640979 587 83.036797 5810.502002 174 98.717123 12140.936398 363 119.290468 2171.444047 65 130.013837 28757.191843 859 168.994805 1969.198348 59 179.841756 10946.878405 327 193.618040 8450.973837 252 218.896516 5547.771572 166 229.687277 15901.347006 475 280.089868 13795.889074 412 310.638891 2134.432965 64 379.986828 2862.722826 85 429.697153 3206.663829 96 496.816098 1514.309467 45 498.828325 33453.626187 999 //