ACCESSION: MSBNK-PFOS_research_group-FFF00307
RECORD_TITLE: 5mPFOS; LC-ESI-QQ; MS2; CE30eV
DATE: 2016.01.19 (Created 2012.06.12)
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$NAME: 5mPFOS
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C₈HF₁₇O₃S
CH$EXACT_MASS: 499.93749
CH$SMILES: FC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O
CH$IUPAC: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,3(12,13)7(21,22)23)2(10,11)4(14,15)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28)
CH$LINK: INCHIKEY MLMPJIZPFXGYRO-UHFFFAOYSA-N

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 15.845417 min

MS$FOCUSED_ION: BASE_PEAK 79.899559
MS$FOCUSED_ION: PRECURSOR_M/Z 498.9
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-003s-6960600000-44d43cb00fbf161854d9
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  79.882798 19673.640979 587
  83.036797 5810.502002 174
  98.717123 12140.936398 363
  119.290468 2171.444047 65
  130.013837 28757.191843 859
  168.994805 1969.198348 59
  179.841756 10946.878405 327
  193.618040 8450.973837 252
  218.896516 5547.771572 166
  229.687277 15901.347006 475
  280.089868 13795.889074 412
  310.638891 2134.432965 64
  379.986828 2862.722826 85
  429.697153 3206.663829 96
  496.816098 1514.309467 45
  498.828325 33453.626187 999
//