MassBank Record: FFF00316

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4mPFOS; LC-ESI-QQ; MS2; CE60eV

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

ACCESSION: FFF00316
RECORD_TITLE: 4mPFOS; LC-ESI-QQ; MS2; CE60eV
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$NAME: 4mPFOS
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60eV
AC$CHROMATOGRAPHY: RETENTION_TIME 15.483500 min

MS$FOCUSED_ION: BASE_PEAK 79.580612
MS$FOCUSED_ION: PRECURSOR_M/Z 498.9
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-9510000000-da84c689a0b881000425
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  79.993461 33848.574862 999
  89.144690 1736.520179 51
  98.774616 10307.340400 304
  118.977555 11647.948628 344
  129.758775 15516.816312 458
  182.144169 1110.998718 33
  229.772006 8278.042794 244
  341.858032 1901.288111 56
//