MassBank Record: FFF00327



 2mPFOS; LC-ESI-QQ; MS2; CE40eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00327
RECORD_TITLE: 2mPFOS; LC-ESI-QQ; MS2; CE40eV
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$NAME: 2mPFOS CH$COMPOUND_CLASS: Non-Natural Product CH$FORMULA: C8HF17O3S CH$EXACT_MASS: 499.93749 CH$SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)S(O)(=O)=O CH$IUPAC: InChI=1S/C8HF17O3S/c9-1(6(18,19)20,8(24,25)29(26,27)28)2(10,11)3(12,13)4(14,15)5(16,17)7(21,22)23/h(H,26,27,28) CH$LINK: INCHIKEY QNLVHHDMJVQEDV-UHFFFAOYSA-N
AC$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 40eV AC$CHROMATOGRAPHY: RETENTION_TIME 15.282450 min
MS$FOCUSED_ION: BASE_PEAK 98.716827 MS$FOCUSED_ION: PRECURSOR_M/Z 498.9 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000t-9100100000-8ec5fa9fe4b91f88a004 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 68.926798 1620.529043 71 80.045108 22738.612456 999 82.581263 1467.088732 64 98.784108 20195.120668 887 103.499443 2168.247378 95 129.637815 4661.151672 205 218.745198 3579.556403 157 438.751844 2810.744011 123 498.987426 6234.943441 274 //