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MassBank Record: FFF00318

3mPFOS; LC-ESI-QQ; MS2; CE20eV

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

ACCESSION: FFF00318
RECORD_TITLE: 3mPFOS; LC-ESI-QQ; MS2; CE20eV
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$NAME: 3mPFOS
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C8HF17O3S
CH$EXACT_MASS: 499.93749
CH$SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)S(O)(=O)=O
CH$IUPAC: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,3(12,13)8(24,25)29(26,27)28)2(10,11)4(14,15)5(16,17)7(21,22)23/h(H,26,27,28)
CH$LINK: INCHIKEY CCEVPOURSCMDRL-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 15.000950 min

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

PK$SPLASH: splash10-0002-0000900000-509386ada538f1e48076
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  80.150479 1609.592844 19
  103.951382 2200.297102 26
  129.633741 2332.297913 27
  168.928355 3535.183958 42
  242.912244 1373.319240 16
  279.911256 7050.012951 83
  350.529781 1854.530802 22
  422.752620 14250.195215 168
  499.137793 84905.629101 999
//

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