MassBank Record: FFF00339



 44m2PFOS; LC-ESI-QQ; MS2; CE40eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00339
RECORD_TITLE: 44m2PFOS; 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$NAME: 44m2PFOS CH$COMPOUND_CLASS: Non-Natural Product CH$FORMULA: C8HF17O3S CH$EXACT_MASS: 499.93749 CH$SMILES: FC(F)(F)C(F)(F)C(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)S(O)(=O)=O CH$IUPAC: InChI=1S/C8HF17O3S/c9-2(10,4(13,14)8(24,25)29(26,27)28)1(5(15,16)17,6(18,19)20)3(11,12)7(21,22)23/h(H,26,27,28) CH$LINK: INCHIKEY SIBWNSUYVDSFHF-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.547717 min
MS$FOCUSED_ION: BASE_PEAK 269.177765 MS$FOCUSED_ION: PRECURSOR_M/Z 498.9 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-016r-9470000000-fb4826f9119837abf982 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 69.117596 32607.030068 897 79.986396 28518.833864 785 98.969457 4060.214987 112 118.745402 10394.753712 286 129.920367 9317.292736 256 179.667083 13236.100948 364 219.328579 2241.246175 62 230.102612 13208.074880 363 269.090139 36301.923531 999 318.768332 1909.381604 53 373.123060 1904.804417 52 412.496181 1976.197505 54 //