MassBank Record: FFF00306

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5mPFOS; LC-ESI-QQ; MS2; CE20eV

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

ACCESSION: FFF00306
RECORD_TITLE: 5mPFOS; LC-ESI-QQ; MS2; CE20eV
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20eV
AC$CHROMATOGRAPHY: RETENTION_TIME 15.684617 min

MS$FOCUSED_ION: BASE_PEAK 499.177307
MS$FOCUSED_ION: PRECURSOR_M/Z 498.9
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0000900000-b5529a37d5141465a879
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  279.808336 1009.575159 14
  294.718970 1237.519417 17
  379.786819 5849.696369 81
  499.080369 72418.170900 999
//