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MassBank Record: FFF00334

1mPFOS; LC-ESI-QQ; MS2; CE50eV

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

ACCESSION: FFF00334
RECORD_TITLE: 1mPFOS; LC-ESI-QQ; MS2; CE50eV
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50eV
AC$CHROMATOGRAPHY: RETENTION_TIME 14.840067 min

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

PK$SPLASH: splash10-00kb-9510200000-7d9526d3b5cc6d7ae444
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  79.603112 3580.865047 128
  98.869183 28057.017336 999
  118.824206 7963.042955 284
  129.710625 3160.209976 113
  168.698660 7958.569193 283
  218.617014 5144.310837 183
  254.768154 1257.178166 45
  406.566715 1086.337848 39
  444.038030 1798.951283 64
  499.110620 4623.230674 165
//

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