MassBank Record: FFF00322

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3mPFOS; LC-ESI-QQ; MS2; CE50eV

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

ACCESSION: FFF00322
RECORD_TITLE: 3mPFOS; 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$NAME: 3mPFOS
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C8HF17O3S
CH$EXACT_MASS: 499.93749
CH$SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)S(O)(=O)=O
CH$IUPAC: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,3(12,13)8(24,25)29(26,27)28)2(10,11)4(14,15)5(16,17)7(21,22)23/h(H,26,27,28)
CH$LINK: INCHIKEY CCEVPOURSCMDRL-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50eV
AC$CHROMATOGRAPHY: RETENTION_TIME 14.960700 min

MS$FOCUSED_ION: BASE_PEAK 79.708176
MS$FOCUSED_ION: PRECURSOR_M/Z 498.9
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-9410000000-b8d76a195ff7c57f9e6d
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  68.865815 6016.797655 184
  79.863981 29743.091405 911
  83.010253 13263.132836 406
  98.667440 22103.915433 677
  118.688522 3362.791548 103
  129.877792 32611.740472 999
  169.263893 3438.903389 105
  260.571812 7782.455650 238
  280.014165 4228.842834 130
  354.737251 6540.436775 200
  411.279592 1272.293148 39
  489.181662 996.855473 31
//