MassBank Record: FFF00309



 5mPFOS; LC-ESI-QQ; MS2; 50eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00309
RECORD_TITLE: 5mPFOS; LC-ESI-QQ; MS2; 50eV
DATE: 2016.01.19 (2012.06.12)
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$NAME: 5mPFOS CH$COMPOUND_CLASS: Non-Natural Product CH$FORMULA: C8HF17O3S CH$EXACT_MASS: 499.93749 CH$SMILES: FC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O CH$IUPAC: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,3(12,13)7(21,22)23)2(10,11)4(14,15)5(16,17)8(24,25)29(26,27)28/h(H,26,27,28) CH$LINK: INCHIKEY MLMPJIZPFXGYRO-UHFFFAOYSA-N
AC$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 50eV AC$CHROMATOGRAPHY: RETENTION_TIME 15.805250 min
MS$FOCUSED_ION: BASE_PEAK 80.027122 MS$FOCUSED_ION: PRECURSOR_M/Z 498.9 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-9620000000-1ca273c683c581ca24a6 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 63.763590 2891.170320 103 79.862596 28005.655138 999 82.696249 2007.953226 72 98.808973 12248.052870 437 119.269238 1357.480490 48 129.942202 24620.564766 878 180.217486 8166.618472 291 229.655357 10734.830904 383 280.075213 1842.025724 66 365.125580 2050.615922 73 413.197399 2710.090749 97 498.731412 1865.563650 67 //