MassBank Record: FFF00371

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55m2PFOA; LC-ESI-QQ; MS2; CE30eV
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: FFF00371
RECORD_TITLE: 55m2PFOA; LC-ESI-QQ; MS2; CE30eV
DATE: 2016.01.19 (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$MASS_SPECTROMETRY: COLLISION_ENERGY 30eV AC$CHROMATOGRAPHY: RETENTION_TIME 13.573167 min
MS$FOCUSED_ION: BASE_PEAK 218.863815 MS$FOCUSED_ION: PRECURSOR_M/Z 498.9 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014i-0090000000-e05b362267b432c12480 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 210.597244 1922.228697 174 219.217374 11060.084852 999 252.543538 2590.790636 234 //