MassBank Record: FFF00333



 1mPFOS; LC-ESI-QQ; MS2; CE40eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00333
RECORD_TITLE: 1mPFOS; 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$NAME: 1mPFOS CH$COMPOUND_CLASS: Non-Natural Product CH$FORMULA: C8HF17O3S CH$EXACT_MASS: 499.93749 CH$SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)S(O)(=O)=O CH$IUPAC: InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(20,21)22)2(11,12)4(15,16)6(19,8(23,24)25)29(26,27)28/h(H,26,27,28) CH$LINK: INCHIKEY LYZNUCXUQHMFTA-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 14.799850 min
MS$FOCUSED_ION: BASE_PEAK 98.780609 MS$FOCUSED_ION: PRECURSOR_M/Z 498.9 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00kb-9620000000-b322aa23617d033adde2 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 99.050313 43264.995945 999 118.883503 13615.228508 314 129.982420 1527.023669 35 168.761209 17140.642859 396 218.782438 3662.426231 85 256.802207 4359.714369 101 269.241964 1773.255468 41 324.892358 995.629182 23 395.975893 2974.489925 69 439.841447 1566.618458 36 //