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MassBank Record: FFF00354

5mPFOA; LC-ESI-QQ; MS2; CE30eV

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

ACCESSION: FFF00354
RECORD_TITLE: 5mPFOA; 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$NAME: 5mPFOA
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30eV
AC$CHROMATOGRAPHY: RETENTION_TIME 15.584000 min

MS$FOCUSED_ION: BASE_PEAK 219.117996
MS$FOCUSED_ION: PRECURSOR_M/Z 413
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0690000000-00fb2df90afa804dbef9
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  78.597128 936.724039 81
  118.783953 7434.908894 646
  124.657106 1180.744350 103
  219.121206 11504.243096 999
  407.198511 1123.788579 98
//

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