MassBank Record: FFF00308



 5mPFOS; LC-ESI-QQ; MS2; CE40eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00308
RECORD_TITLE: 5mPFOS; LC-ESI-QQ; MS2; CE40eV
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 40eV AC$CHROMATOGRAPHY: RETENTION_TIME 15.805300 min
MS$FOCUSED_ION: BASE_PEAK 79.708176 MS$FOCUSED_ION: PRECURSOR_M/Z 498.9 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-8950100000-104334cd5b0a3089470a PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 63.662003 3892.656091 142 64.179127 5058.900213 185 77.099003 3356.235178 123 79.864730 24868.728325 909 98.996196 16314.502057 596 118.737986 5369.854408 196 129.867278 23823.615954 870 180.353886 27342.663873 999 219.000957 2554.398217 93 229.916435 17584.749930 642 279.810172 11925.102122 436 316.939200 2289.543475 84 499.080798 11730.594423 429 //

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