MassBank Record: FFF00339

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44m2PFOS; LC-ESI-QQ; MS2; CE40eV

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

ACCESSION: FFF00339
RECORD_TITLE: 44m2PFOS; LC-ESI-QQ; MS2; CE40eV
DATE: 2016.01.19 (Created 2012.06.13)
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$NAME: 44m2PFOS
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C8HF17O3S
CH$EXACT_MASS: 499.93749
CH$SMILES: FC(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O
CH$IUPAC: InChI=1S/C8HF17O3S/c9-2(10,4(13,14)8(24,25)29(26,27)28)1(5(15,16)17,6(18,19)20)3(11,12)7(21,22)23/h(H,26,27,28)
CH$LINK: INCHIKEY SIBWNSUYVDSFHF-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 12.547717 min

MS$FOCUSED_ION: BASE_PEAK 269.177765
MS$FOCUSED_ION: PRECURSOR_M/Z 498.9
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-016r-9470000000-fb4826f9119837abf982
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  69.117596 32607.030068 897
  79.986396 28518.833864 785
  98.969457 4060.214987 112
  118.745402 10394.753712 286
  129.920367 9317.292736 256
  179.667083 13236.100948 364
  219.328579 2241.246175 62
  230.102612 13208.074880 363
  269.090139 36301.923531 999
  318.768332 1909.381604 53
  373.123060 1904.804417 52
  412.496181 1976.197505 54
//