MassBank Record: FFF00340



 44m2PFOS; LC-ESI-QQ; MS2; CE50eV 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00340
RECORD_TITLE: 44m2PFOS; LC-ESI-QQ; MS2; CE50eV
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 50eV AC$CHROMATOGRAPHY: RETENTION_TIME 12.507466 min
MS$FOCUSED_ION: BASE_PEAK 69.055199 MS$FOCUSED_ION: PRECURSOR_M/Z 498.9 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00or-9440000000-6b669be2ae3dcb642973 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 69.109813 19012.347179 537 79.783111 35359.235053 999 118.881255 2687.898677 76 129.867330 20217.207745 571 179.718158 4776.359679 135 219.313491 3196.901038 90 223.137834 2221.466530 63 230.152661 3035.249370 86 269.246238 15969.765341 451 //

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