MassBank Record: FFF00349

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isoPFOA; LC-ESI-QQ; MS2; CE30eV

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

ACCESSION: FFF00349
RECORD_TITLE: isoPFOA; 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$NAME: isoPFOA
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C8HF15O2
CH$EXACT_MASS: 413.97370
CH$SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
CH$IUPAC: InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(12,13)6(16,17)5(14,15)3(11,7(18,19)20)8(21,22)23/h(H,24,25)
CH$LINK: INCHIKEY KPBOPOXIOBBZTR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50562865

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 16.911249 min

MS$FOCUSED_ION: BASE_PEAK 168.849014
MS$FOCUSED_ION: PRECURSOR_M/Z 413
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0910200000-03cb48adc58d8ea4da0f
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  73.796112 1054.529128 46
  169.121953 23134.326153 999
  219.153819 4139.740662 179
  413.025055 5658.620754 244
//