MassBank Record: FFF00295



 nPFOS; LC-ESI-QQ; MS2; CE30eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00295
RECORD_TITLE: nPFOS; LC-ESI-QQ; MS2; CE30eV; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 30eV AC$CHROMATOGRAPHY: RETENTION_TIME 21.556232 min
MS$FOCUSED_ION: BASE_PEAK 498.858612 MS$FOCUSED_ION: PRECURSOR_M/Z 498.9 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-002b-9310600000-356d8702ba596ac70eb0 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 79.987679 62765.544500 655 83.069015 16560.729195 173 84.907628 3540.922942 37 99.013250 54370.919732 568 118.897451 14316.326072 150 129.886098 16584.701102 173 168.983179 12675.920356 132 179.658795 4456.273056 47 218.975768 4757.622924 50 229.658133 10969.193648 115 280.155934 2971.566118 31 330.165322 6636.647593 69 379.950589 4559.851117 48 394.775573 2933.823061 31 498.778642 95661.133155 999 //