MassBank Record: FFF00370

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55m2PFOA; LC-ESI-QQ; MS2; CE10eV

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

ACCESSION: FFF00370
RECORD_TITLE: 55m2PFOA; 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$NAME: 55m2PFOA
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C8HF15O2
CH$EXACT_MASS: 413.97370
CH$SMILES: OC(=O)C(F)(F)C(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
CH$IUPAC: InChI=1S/C8HF15O2/c9-2(10,1(24)25)4(11,12)5(13,14)3(6(15,16)17,7(18,19)20)8(21,22)23/h(H,24,25)
CH$LINK: INCHIKEY GTHPUDUCLLCPLT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70896598

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 13.573216 min

MS$FOCUSED_ION: BASE_PEAK 412.936096
MS$FOCUSED_ION: PRECURSOR_M/Z 413
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03xr-0261900000-0dd060073b65a08cf673
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  192.466924 3750.877179 235
  218.678510 12324.785345 772
  345.169203 1897.982316 119
  412.962360 15938.803581 999
//