MassBank Record: FFF00296



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

ACCESSION: FFF00296
RECORD_TITLE: nPFOS; LC-ESI-QQ; MS2; CE40eV; [M-H]-
DATE: 2016.01.19 (2012.06.11)
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$NAME: nPFOS CH$COMPOUND_CLASS: Non-Natural Product CH$FORMULA: C8HF17O3S CH$EXACT_MASS: 499.93749 CH$SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O CH$IUPAC: InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28) CH$LINK: CAS 4021-47-0(as Na salt) CH$LINK: INCHIKEY YFSUTJLHUFNCNZ-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3031864
AC$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$CHROMATOGRAPHY: RETENTION_TIME 21.556284 min
MS$FOCUSED_ION: BASE_PEAK 79.771988 MS$FOCUSED_ION: PRECURSOR_M/Z 498.9 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004j-9310100000-a010ff842656678c0cd3 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 79.802414 56410.531666 999 83.083642 10027.115705 178 84.763589 5867.800181 104 98.691478 43059.659619 763 118.986672 11617.596073 206 129.702365 11981.878344 212 168.640529 13018.451454 231 179.977469 9657.537962 171 219.123321 2841.865675 50 229.932360 17101.093879 303 279.570068 4988.048039 88 329.748645 1937.858840 34 379.799175 2376.155780 42 498.769703 15957.888514 283 //

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