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MassBank Record: FFF00309

5mPFOS; LC-ESI-QQ; MS2; 50eV

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

ACCESSION: FFF00309
RECORD_TITLE: 5mPFOS; LC-ESI-QQ; MS2; 50eV
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50eV
AC$CHROMATOGRAPHY: RETENTION_TIME 15.805250 min

MS$FOCUSED_ION: BASE_PEAK 80.027122
MS$FOCUSED_ION: PRECURSOR_M/Z 498.9
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-9620000000-1ca273c683c581ca24a6
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  63.763590 2891.170320 103
  79.862596 28005.655138 999
  82.696249 2007.953226 72
  98.808973 12248.052870 437
  119.269238 1357.480490 48
  129.942202 24620.564766 878
  180.217486 8166.618472 291
  229.655357 10734.830904 383
  280.075213 1842.025724 66
  365.125580 2050.615922 73
  413.197399 2710.090749 97
  498.731412 1865.563650 67
//

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