MassBank Record: FFF00294

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nPFOS; LC-ESI-QQ; MS2; CE20eV; [M-H]-

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

ACCESSION: FFF00294
RECORD_TITLE: nPFOS; LC-ESI-QQ; MS2; CE20eV; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 20eV
AC$CHROMATOGRAPHY: RETENTION_TIME 21.596466 min

MS$FOCUSED_ION: BASE_PEAK 498.794922
MS$FOCUSED_ION: PRECURSOR_M/Z 498.9
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0000900000-03766bda99f187492612
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  79.875640 3817.127851 19
  83.038467 2731.177867 14
  98.548433 3319.513160 17
  119.062666 5861.925519 30
  170.833581 1063.706210 5
  279.663988 831.526549 4
  329.991314 1787.471834 9
  498.955136 197817.428969 999
//