MassBank Record: FFF00364



 3mPFOA; LC-ESI-QQ; MS2; CE30eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00364
RECORD_TITLE: 3mPFOA; 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$NAME: 3mPFOA CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30eV AC$CHROMATOGRAPHY: RETENTION_TIME 14.940583 min
MS$FOCUSED_ION: BASE_PEAK 168.785461 MS$FOCUSED_ION: PRECURSOR_M/Z 413 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014i-0920000000-ed2cc842088f2578374c PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 107.316288 1817.540522 194 168.795210 9345.240867 999 280.754109 3360.830778 359 //

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