ACCESSION: MSBNK-PFOS_research_group-FFF00305
RECORD_TITLE: 5mPFOS; LC-ESI-QQ; MS2; CE10eV
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10eV
AC$CHROMATOGRAPHY: RETENTION_TIME 15.765067 min

MS$FOCUSED_ION: BASE_PEAK 498.922394
MS$FOCUSED_ION: PRECURSOR_M/Z 498.9
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0020900000-576211b5a16075287f1f
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  79.995522 3568.324978 35
  91.383705 836.251178 8
  98.620557 2138.519132 21
  119.063825 903.375524 9
  129.635645 5055.394125 50
  219.130535 2431.037736 24
  229.659450 7888.941731 78
  280.025752 13343.854043 132
  379.838436 2275.433380 23
  499.015630 100758.970667 999
//