MassBank Record: FFF00352

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5mPFOA; LC-ESI-QQ; MS2; CE10eV

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

ACCESSION: FFF00352
RECORD_TITLE: 5mPFOA; LC-ESI-QQ; MS2; CE10eV
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$NAME: 5mPFOA
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C8HF15O2
CH$EXACT_MASS: 413.97370
CH$SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F
CH$IUPAC: InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)5(14,15)3(11,7(18,19)20)6(16,17)8(21,22)23/h(H,24,25)
CH$LINK: INCHIKEY HDWNCRCOUUAYQG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50896596

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 15.423233 min

MS$FOCUSED_ION: BASE_PEAK 218.933090
MS$FOCUSED_ION: PRECURSOR_M/Z 413
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0794500000-16a4c5491aee0fd361bb
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  118.923720 3226.584113 119
  169.158658 21195.122484 781
  218.902668 27111.959821 999
  278.800855 3032.007296 112
  326.570382 2005.912538 74
  369.012885 11632.791296 429
  413.188400 19404.266688 715
//