MassBank Record: FFF00298



 nPFOS; LC-ESI-QQ; MS2; CE60eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00298
RECORD_TITLE: nPFOS; LC-ESI-QQ; MS2; CE60eV; [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
AC$INSTRUMENT: Xevo TQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60eV AC$CHROMATOGRAPHY: RETENTION_TIME 21.395416 min
MS$FOCUSED_ION: BASE_PEAK 79.963341 MS$FOCUSED_ION: PRECURSOR_M/Z 498.9 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-9200000000-037c170cce541938a533 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 79.745870 64150.423416 999 82.733199 16302.491558 254 98.749260 39123.880138 609 119.024129 9285.283305 145 129.734863 9961.259197 155 168.944930 10462.193498 163 180.189870 4220.699961 66 229.537819 7551.948589 118 277.210308 1159.800750 18 279.895930 1441.873400 22 312.777231 937.284421 15 394.764686 3151.457447 49 435.050698 1428.785590 22 499.306701 3146.271747 49 //