MassBank Record: FFF00308

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5mPFOS; LC-ESI-QQ; MS2; CE40eV

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: FFF00308
RECORD_TITLE: 5mPFOS; LC-ESI-QQ; MS2; CE40eV
DATE: 2016.01.19 (Created 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
//