MassBank Record: FFF00295

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nPFOS; LC-ESI-QQ; MS2; CE30eV; [M-H]-

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

ACCESSION: FFF00295
RECORD_TITLE: nPFOS; LC-ESI-QQ; MS2; CE30eV; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 30eV
AC$CHROMATOGRAPHY: RETENTION_TIME 21.556232 min

MS$FOCUSED_ION: BASE_PEAK 498.858612
MS$FOCUSED_ION: PRECURSOR_M/Z 498.9
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-002b-9310600000-356d8702ba596ac70eb0
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  79.987679 62765.544500 655
  83.069015 16560.729195 173
  84.907628 3540.922942 37
  99.013250 54370.919732 568
  118.897451 14316.326072 150
  129.886098 16584.701102 173
  168.983179 12675.920356 132
  179.658795 4456.273056 47
  218.975768 4757.622924 50
  229.658133 10969.193648 115
  280.155934 2971.566118 31
  330.165322 6636.647593 69
  379.950589 4559.851117 48
  394.775573 2933.823061 31
  498.778642 95661.133155 999
//