MassBank Record: FFF00313



 4mPFOS; LC-ESI-QQ; MS2; CE30eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00313
RECORD_TITLE: 4mPFOS; 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$NAME: 4mPFOS CH$COMPOUND_CLASS: Non-Natural Product CH$FORMULA: C8HF17O3S CH$EXACT_MASS: 499.93749 CH$SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O CH$IUPAC: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,2(10,11)4(14,15)7(21,22)23)3(12,13)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) CH$LINK: INCHIKEY MDEVHGNTMAPDQA-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.483517 min
MS$FOCUSED_ION: BASE_PEAK 79.771988 MS$FOCUSED_ION: PRECURSOR_M/Z 498.9 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-005a-9521200000-bf937accb2902627ff62 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 61.466103 3976.139770 108 68.995415 2877.015872 78 79.858092 36634.715941 999 82.635057 29090.274347 793 85.001594 3440.275473 94 98.698097 16956.102252 462 119.118566 9961.630270 272 129.995634 11654.722870 318 168.685744 2556.684783 70 179.815585 28789.902909 785 230.046663 22722.663666 620 269.184574 8241.654510 225 311.291445 8239.290456 225 330.112318 10966.770179 299 499.134661 28663.624249 782 //