MassBank Record: FFF00293



 nPFOS; LC-ESI-QQ; MS2; CE10eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00293
RECORD_TITLE: nPFOS; LC-ESI-QQ; MS2; CE10eV; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 10eV AC$CHROMATOGRAPHY: RETENTION_TIME 21.636700 min
MS$FOCUSED_ION: BASE_PEAK 498.731171 MS$FOCUSED_ION: PRECURSOR_M/Z 498.9 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0002-1000900000-ebe328410baa7c66d51e PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 79.809967 26155.364719 64 83.034583 13433.327174 33 84.834284 2991.581143 7 98.732131 11337.485133 28 118.942935 2951.962334 7 134.888485 2326.011867 6 168.861255 8141.812741 20 179.928220 1267.172572 3 218.668428 2027.849315 5 229.877946 1776.761568 4 278.097760 1269.546421 3 358.337939 1250.940574 3 499.018601 408207.417923 999 //