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MassBank Record: FFF00298

nPFOS; LC-ESI-QQ; MS2; CE60eV; [M-H]-

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

ACCESSION: FFF00298
RECORD_TITLE: nPFOS; LC-ESI-QQ; MS2; CE60eV; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 60eV
AC$CHROMATOGRAPHY: RETENTION_TIME 21.395416 min

MS$FOCUSED_ION: BASE_PEAK 79.963341
MS$FOCUSED_ION: PRECURSOR_M/Z 498.9
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-9200000000-037c170cce541938a533
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  79.745870 64150.423416 999
  82.733199 16302.491558 254
  98.749260 39123.880138 609
  119.024129 9285.283305 145
  129.734863 9961.259197 155
  168.944930 10462.193498 163
  180.189870 4220.699961 66
  229.537819 7551.948589 118
  277.210308 1159.800750 18
  279.895930 1441.873400 22
  312.777231 937.284421 15
  394.764686 3151.457447 49
  435.050698 1428.785590 22
  499.306701 3146.271747 49
//

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