MassBank Record: FFF00333

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1mPFOS; LC-ESI-QQ; MS2; CE40eV

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

ACCESSION: FFF00333
RECORD_TITLE: 1mPFOS; LC-ESI-QQ; MS2; CE40eV
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$NAME: 1mPFOS
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C8HF17O3S
CH$EXACT_MASS: 499.93749
CH$SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)S(O)(=O)=O
CH$IUPAC: InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(20,21)22)2(11,12)4(15,16)6(19,8(23,24)25)29(26,27)28/h(H,26,27,28)
CH$LINK: INCHIKEY LYZNUCXUQHMFTA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30895921

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 14.799850 min

MS$FOCUSED_ION: BASE_PEAK 98.780609
MS$FOCUSED_ION: PRECURSOR_M/Z 498.9
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00kb-9620000000-b322aa23617d033adde2
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  99.050313 43264.995945 999
  118.883503 13615.228508 314
  129.982420 1527.023669 35
  168.761209 17140.642859 396
  218.782438 3662.426231 85
  256.802207 4359.714369 101
  269.241964 1773.255468 41
  324.892358 995.629182 23
  395.975893 2974.489925 69
  439.841447 1566.618458 36
//