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MassBank Record: FFF00343

nPFOA; LC-ESI-QQ; MS2; CE20eV

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

ACCESSION: FFF00343
RECORD_TITLE: nPFOA; 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$NAME: nPFOA
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C8HF15O2
CH$EXACT_MASS: 413.97370
CH$SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
CH$IUPAC: InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h(H,24,25)
CH$LINK: CAS 95328-99-7(as ammonium salt)
CH$LINK: INCHIKEY SNGREZUHAYWORS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8031865

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 20.892700 min

MS$FOCUSED_ION: BASE_PEAK 168.594803
MS$FOCUSED_ION: PRECURSOR_M/Z 413
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0911100000-a5e29558a7c56b7978e8
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  119.000001 3791.123320 298
  168.663570 12720.728986 999
  219.042244 3034.741631 238
  369.262473 979.461669 77
  381.130243 2243.271194 176
  410.672836 1372.409374 108
  412.705942 1021.245471 80
//

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