MassBank Record: FFF00358

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4mPFOA; LC-ESI-QQ; MS2; CE20eV

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

ACCESSION: FFF00358
RECORD_TITLE: 4mPFOA; LC-ESI-QQ; MS2; CE20eV
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$NAME: 4mPFOA
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C8HF15O2
CH$EXACT_MASS: 413.97370
CH$SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
CH$IUPAC: InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)3(11,7(18,19)20)5(14,15)6(16,17)8(21,22)23/h(H,24,25)
CH$LINK: INCHIKEY RGXLMLZPWKONOH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10896597

AC$INSTRUMENT: Xevo TQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20eV
AC$CHROMATOGRAPHY: RETENTION_TIME 15.986267 min

MS$FOCUSED_ION: BASE_PEAK 118.764198
MS$FOCUSED_ION: PRECURSOR_M/Z 413
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0906000000-141381ea4366918e4c52
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  118.751140 14698.483868 999
  304.837319 2037.435677 138
  366.781765 1923.360897 131
  368.919874 3376.078083 229
  394.666904 3739.106052 254
//