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MassBank Record: FFF00315

4mPFOS; LC-ESI-QQ; MS2; CE50eV

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

ACCESSION: FFF00315
RECORD_TITLE: 4mPFOS; LC-ESI-QQ; MS2; CE50eV
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50eV
AC$CHROMATOGRAPHY: RETENTION_TIME 15.483566 min

MS$FOCUSED_ION: BASE_PEAK 80.090935
MS$FOCUSED_ION: PRECURSOR_M/Z 498.9
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0059-9500100000-963d0aeeec960293f35d
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  74.724546 2154.628822 40
  79.995179 53688.735480 999
  83.144232 13403.594290 249
  98.878865 22355.081588 416
  118.738930 22795.222539 424
  130.073540 11325.483525 211
  180.213559 19050.120049 354
  229.872870 7182.144959 134
  324.783108 1227.705751 23
  330.258120 4629.849331 86
  363.027890 3314.460359 62
  400.630434 6410.535889 119
  498.795774 5547.533974 103
//

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