MassBank Record: FFF00318



 3mPFOS; LC-ESI-QQ; MS2; CE20eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00318
RECORD_TITLE: 3mPFOS; LC-ESI-QQ; MS2; CE20eV
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$NAME: 3mPFOS CH$COMPOUND_CLASS: Non-Natural Product CH$FORMULA: C8HF17O3S CH$EXACT_MASS: 499.93749 CH$SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)S(O)(=O)=O CH$IUPAC: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,3(12,13)8(24,25)29(26,27)28)2(10,11)4(14,15)5(16,17)7(21,22)23/h(H,26,27,28) CH$LINK: INCHIKEY CCEVPOURSCMDRL-UHFFFAOYSA-N
AC$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 20eV AC$CHROMATOGRAPHY: RETENTION_TIME 15.000950 min
MS$FOCUSED_ION: BASE_PEAK 499.177307 MS$FOCUSED_ION: PRECURSOR_M/Z 498.9 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0002-0000900000-509386ada538f1e48076 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 80.150479 1609.592844 19 103.951382 2200.297102 26 129.633741 2332.297913 27 168.928355 3535.183958 42 242.912244 1373.319240 16 279.911256 7050.012951 83 350.529781 1854.530802 22 422.752620 14250.195215 168 499.137793 84905.629101 999 //