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MassBank Record: FFF00296

nPFOS; LC-ESI-QQ; MS2; CE40eV; [M-H]-

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

ACCESSION: FFF00296
RECORD_TITLE: nPFOS; LC-ESI-QQ; MS2; CE40eV; [M-H]-
DATE: 2016.01.19 (Created 2012.06.11)
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$NAME: nPFOS
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C8HF17O3S
CH$EXACT_MASS: 499.93749
CH$SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O
CH$IUPAC: InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)
CH$LINK: CAS 4021-47-0(as Na salt)
CH$LINK: INCHIKEY YFSUTJLHUFNCNZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3031864

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 21.556284 min

MS$FOCUSED_ION: BASE_PEAK 79.771988
MS$FOCUSED_ION: PRECURSOR_M/Z 498.9
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004j-9310100000-a010ff842656678c0cd3
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  79.802414 56410.531666 999
  83.083642 10027.115705 178
  84.763589 5867.800181 104
  98.691478 43059.659619 763
  118.986672 11617.596073 206
  129.702365 11981.878344 212
  168.640529 13018.451454 231
  179.977469 9657.537962 171
  219.123321 2841.865675 50
  229.932360 17101.093879 303
  279.570068 4988.048039 88
  329.748645 1937.858840 34
  379.799175 2376.155780 42
  498.769703 15957.888514 283
//

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