MassBank Record: FFF00368

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44m2PFOA; LC-ESI-QQ; MS2; CE30eV

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

ACCESSION: FFF00368
RECORD_TITLE: 44m2PFOA; LC-ESI-QQ; MS2; CE30eV
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$NAME: 44m2PFOA
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C8HF15O2
CH$EXACT_MASS: 413.97370
CH$SMILES: OC(=O)C(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)F
CH$IUPAC: InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(11,12)3(6(15,16)17,7(18,19)20)5(13,14)8(21,22)23/h(H,24,25)
CH$LINK: INCHIKEY UDFRHYDOIIBODA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40896601

AC$INSTRUMENT: Xevo TQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30eV
AC$CHROMATOGRAPHY: RETENTION_TIME 13.090584 min

MS$FOCUSED_ION: BASE_PEAK 268.999908
MS$FOCUSED_ION: PRECURSOR_M/Z 413
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-2980000000-e0a2889064825476a9c4
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  68.762587 3046.606722 283
  118.884051 6004.501989 558
  168.722838 7647.922744 711
  218.868759 1762.183973 164
  269.016323 10742.492323 999
//