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MassBank Record: FFF00362

3mPFOA; LC-ESI-QQ; MS2; CE10eV

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

ACCESSION: FFF00362
RECORD_TITLE: 3mPFOA; LC-ESI-QQ; MS2; CE10eV
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$NAME: 3mPFOA
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C8HF15O2
CH$EXACT_MASS: 413.97370
CH$SMILES: OC(=O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
CH$IUPAC: InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(11,7(18,19)20)4(12,13)5(14,15)6(16,17)8(21,22)23/h(H,24,25)
CH$LINK: INCHIKEY FUGOJSZHPNUCLK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90896595

AC$INSTRUMENT: Xevo TQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10eV
AC$CHROMATOGRAPHY: RETENTION_TIME 15.061216 min

MS$FOCUSED_ION: BASE_PEAK 369.206421
MS$FOCUSED_ION: PRECURSOR_M/Z 413
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0109100000-d0848db386221bc02fa1
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  168.656516 6303.930067 167
  218.746492 1992.230203 53
  369.069631 37658.588638 999
  412.897786 5387.404412 143
//

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